Entering Link 1 = C:\G03W\l1.exe PID= 496. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 21-Mar-2011 ****************************************** %mem=500MB %chk=H:\COMP_MODULE_3\DIELSALDER\Cyclohexadiene\TS\TS_GUESS_1_CHDMA_OPTTS_KGA08. chk ----------------------------------------------------- # opt=(calcfc,ts,noeigen) freq ram1 geom=connectivity ----------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=5,7=1,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --------------------------------- TS_Guess_1_CHDMA_OPTTS_ENDO_kga08 --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.45206 -0.83628 -0.67202 C 0.58902 0.56712 -0.68495 H 0.95147 -1.52379 0.01471 H 1.21324 1.15739 -0.00994 C 0.36538 1.01296 -2.08699 O 0.37446 2.09087 -2.65944 C 0.14371 -1.2558 -2.06609 O -0.05716 -2.32536 -2.6187 O 0.08669 -0.1125 -2.88875 C -2.19597 -0.66697 -0.70115 C -2.1972 0.72981 -0.70196 H -2.80392 -1.22418 -1.42831 H -2.80606 1.28514 -1.4298 C -1.26183 1.38824 0.09544 C -0.85665 0.7948 1.40045 H -1.10374 2.47409 -0.00866 H 0.1536 1.18102 1.70642 H -1.58428 1.16387 2.1767 C -1.25937 -1.32282 0.09693 C -0.8549 -0.72728 1.40117 H 0.15643 -1.11072 1.70711 H -1.09953 -2.40855 -0.00594 H -1.5812 -1.09723 2.17825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0926 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4881 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.9383 calculate D2E/DX2 analytically ! ! R5 R(1,20) 2.4532 calculate D2E/DX2 analytically ! ! R6 R(1,21) 2.4131 calculate D2E/DX2 analytically ! ! R7 R(1,22) 2.3072 calculate D2E/DX2 analytically ! ! R8 R(2,4) 1.0926 calculate D2E/DX2 analytically ! ! R9 R(2,5) 1.4881 calculate D2E/DX2 analytically ! ! R10 R(2,14) 2.17 calculate D2E/DX2 analytically ! ! R11 R(3,19) 2.2215 calculate D2E/DX2 analytically ! ! R12 R(3,20) 2.4124 calculate D2E/DX2 analytically ! ! R13 R(4,14) 2.488 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.2205 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.4097 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.2205 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.4097 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.3968 calculate D2E/DX2 analytically ! ! R19 R(10,12) 1.0995 calculate D2E/DX2 analytically ! ! R20 R(10,19) 1.3944 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.0995 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.3944 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.4898 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.1022 calculate D2E/DX2 analytically ! ! R25 R(15,17) 1.124 calculate D2E/DX2 analytically ! ! R26 R(15,18) 1.1262 calculate D2E/DX2 analytically ! ! R27 R(15,20) 1.5221 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.4897 calculate D2E/DX2 analytically ! ! R29 R(19,22) 1.1022 calculate D2E/DX2 analytically ! ! R30 R(20,21) 1.124 calculate D2E/DX2 analytically ! ! R31 R(20,23) 1.1262 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 125.9894 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 106.984 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 120.4072 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 125.9807 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 106.9904 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 120.403 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 134.8588 calculate D2E/DX2 analytically ! ! A8 A(2,5,9) 109.0489 calculate D2E/DX2 analytically ! ! A9 A(6,5,9) 116.0921 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 134.8531 calculate D2E/DX2 analytically ! ! A11 A(1,7,9) 109.0527 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 116.094 calculate D2E/DX2 analytically ! ! A13 A(5,9,7) 107.9154 calculate D2E/DX2 analytically ! ! A14 A(11,10,12) 120.3928 calculate D2E/DX2 analytically ! ! A15 A(11,10,19) 118.1174 calculate D2E/DX2 analytically ! ! A16 A(12,10,19) 120.7687 calculate D2E/DX2 analytically ! ! A17 A(10,11,13) 120.3946 calculate D2E/DX2 analytically ! ! A18 A(10,11,14) 118.1172 calculate D2E/DX2 analytically ! ! A19 A(13,11,14) 120.7672 calculate D2E/DX2 analytically ! ! A20 A(11,14,15) 119.6891 calculate D2E/DX2 analytically ! ! A21 A(11,14,16) 120.4898 calculate D2E/DX2 analytically ! ! A22 A(15,14,16) 115.859 calculate D2E/DX2 analytically ! ! A23 A(14,15,17) 110.2446 calculate D2E/DX2 analytically ! ! A24 A(14,15,18) 107.3099 calculate D2E/DX2 analytically ! ! A25 A(14,15,20) 113.5204 calculate D2E/DX2 analytically ! ! A26 A(17,15,18) 106.2891 calculate D2E/DX2 analytically ! ! A27 A(17,15,20) 110.0257 calculate D2E/DX2 analytically ! ! A28 A(18,15,20) 109.156 calculate D2E/DX2 analytically ! ! A29 A(10,19,20) 119.6978 calculate D2E/DX2 analytically ! ! A30 A(10,19,22) 120.4837 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 115.8561 calculate D2E/DX2 analytically ! ! A32 A(15,20,19) 113.5179 calculate D2E/DX2 analytically ! ! A33 A(15,20,21) 110.0168 calculate D2E/DX2 analytically ! ! A34 A(15,20,23) 109.1527 calculate D2E/DX2 analytically ! ! A35 A(19,20,21) 110.2553 calculate D2E/DX2 analytically ! ! A36 A(19,20,23) 107.3184 calculate D2E/DX2 analytically ! ! A37 A(21,20,23) 106.2846 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0033 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 151.1399 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) -151.1468 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) -0.0103 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 179.2805 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) -0.5565 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) 26.1965 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,9) -153.6405 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,6) -179.2635 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,9) 0.5738 calculate D2E/DX2 analytically ! ! D11 D(4,2,5,6) -26.1939 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,9) 153.6434 calculate D2E/DX2 analytically ! ! D13 D(2,5,9,7) -0.9218 calculate D2E/DX2 analytically ! ! D14 D(6,5,9,7) 178.9498 calculate D2E/DX2 analytically ! ! D15 D(1,7,9,5) 0.9154 calculate D2E/DX2 analytically ! ! D16 D(8,7,9,5) -178.9559 calculate D2E/DX2 analytically ! ! D17 D(12,10,11,13) -0.0047 calculate D2E/DX2 analytically ! ! D18 D(12,10,11,14) -170.3515 calculate D2E/DX2 analytically ! ! D19 D(19,10,11,13) 170.3417 calculate D2E/DX2 analytically ! ! D20 D(19,10,11,14) -0.0052 calculate D2E/DX2 analytically ! ! D21 D(11,10,19,20) 34.3535 calculate D2E/DX2 analytically ! ! D22 D(11,10,19,22) -168.9642 calculate D2E/DX2 analytically ! ! D23 D(12,10,19,20) -155.338 calculate D2E/DX2 analytically ! ! D24 D(12,10,19,22) 1.3442 calculate D2E/DX2 analytically ! ! D25 D(10,11,14,15) -34.3588 calculate D2E/DX2 analytically ! ! D26 D(10,11,14,16) 168.9576 calculate D2E/DX2 analytically ! ! D27 D(13,11,14,15) 155.3318 calculate D2E/DX2 analytically ! ! D28 D(13,11,14,16) -1.3518 calculate D2E/DX2 analytically ! ! D29 D(11,14,15,17) 156.8556 calculate D2E/DX2 analytically ! ! D30 D(11,14,15,18) -87.7989 calculate D2E/DX2 analytically ! ! D31 D(11,14,15,20) 32.8979 calculate D2E/DX2 analytically ! ! D32 D(16,14,15,17) -45.4179 calculate D2E/DX2 analytically ! ! D33 D(16,14,15,18) 69.9276 calculate D2E/DX2 analytically ! ! D34 D(16,14,15,20) -169.3756 calculate D2E/DX2 analytically ! ! D35 D(14,15,20,19) -0.0291 calculate D2E/DX2 analytically ! ! D36 D(14,15,20,21) 124.053 calculate D2E/DX2 analytically ! ! D37 D(14,15,20,23) -119.6867 calculate D2E/DX2 analytically ! ! D38 D(17,15,20,19) -124.1057 calculate D2E/DX2 analytically ! ! D39 D(17,15,20,21) -0.0236 calculate D2E/DX2 analytically ! ! D40 D(17,15,20,23) 116.2367 calculate D2E/DX2 analytically ! ! D41 D(18,15,20,19) 119.6217 calculate D2E/DX2 analytically ! ! D42 D(18,15,20,21) -116.2963 calculate D2E/DX2 analytically ! ! D43 D(18,15,20,23) -0.0359 calculate D2E/DX2 analytically ! ! D44 D(10,19,20,15) -32.8552 calculate D2E/DX2 analytically ! ! D45 D(10,19,20,21) -156.8077 calculate D2E/DX2 analytically ! ! D46 D(10,19,20,23) 87.8418 calculate D2E/DX2 analytically ! ! D47 D(22,19,20,15) 169.4205 calculate D2E/DX2 analytically ! ! D48 D(22,19,20,21) 45.468 calculate D2E/DX2 analytically ! ! D49 D(22,19,20,23) -69.8825 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 127 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452061 -0.836275 -0.672016 2 6 0 0.589022 0.567116 -0.684945 3 1 0 0.951466 -1.523789 0.014713 4 1 0 1.213236 1.157387 -0.009941 5 6 0 0.365381 1.012959 -2.086992 6 8 0 0.374456 2.090874 -2.659436 7 6 0 0.143706 -1.255797 -2.066088 8 8 0 -0.057155 -2.325359 -2.618698 9 8 0 0.086694 -0.112496 -2.888749 10 6 0 -2.195967 -0.666969 -0.701151 11 6 0 -2.197199 0.729815 -0.701963 12 1 0 -2.803916 -1.224181 -1.428310 13 1 0 -2.806058 1.285137 -1.429804 14 6 0 -1.261829 1.388243 0.095441 15 6 0 -0.856655 0.794802 1.400447 16 1 0 -1.103740 2.474094 -0.008665 17 1 0 0.153598 1.181018 1.706416 18 1 0 -1.584284 1.163871 2.176704 19 6 0 -1.259367 -1.322823 0.096931 20 6 0 -0.854901 -0.727281 1.401169 21 1 0 0.156432 -1.110718 1.707107 22 1 0 -1.099533 -2.408547 -0.005939 23 1 0 -1.581204 -1.097226 2.178246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410118 0.000000 3 H 1.092556 2.234451 0.000000 4 H 2.234372 1.092562 2.694037 0.000000 5 C 2.330093 1.488128 3.346004 2.248078 0.000000 6 O 3.538935 2.503296 4.533189 2.931685 1.220523 7 C 1.488125 2.329995 2.248117 3.345906 2.279656 8 O 2.503247 3.538837 2.931670 4.533104 3.406702 9 O 2.360350 2.360288 3.342106 3.342040 1.409656 10 C 2.653594 3.046210 3.339601 3.927939 3.362026 11 C 3.077679 2.791019 3.937822 3.506105 2.926652 12 H 3.365090 3.908115 4.034225 4.880691 3.934857 13 H 3.961056 3.549216 4.908735 4.264628 3.250231 14 C 2.911166 2.170000 3.658568 2.488040 2.748029 15 C 2.944190 2.547682 3.250450 2.530832 3.701782 16 H 3.717404 2.638060 4.495274 2.664976 2.934736 17 H 3.132969 2.507006 3.288530 2.017244 3.803030 18 H 4.032678 3.642583 4.281092 3.550715 4.690743 19 C 1.938296 2.756763 2.221470 3.503802 3.586809 20 C 2.453187 2.848201 2.412394 3.133751 4.084702 21 H 2.413078 2.953672 1.914916 3.034697 4.353027 22 H 2.307193 3.488100 2.233791 4.250270 4.264206 23 H 3.510877 3.959518 3.358161 4.204799 5.141432 6 7 8 9 10 6 O 0.000000 7 C 3.406686 0.000000 8 O 4.437461 1.220527 0.000000 9 O 2.233882 1.409667 2.233917 0.000000 10 C 4.248252 2.771974 3.316890 3.209917 0.000000 11 C 3.506792 3.359066 4.193775 3.272260 1.396785 12 H 4.754714 3.015997 3.189720 3.424084 1.099476 13 H 3.503837 3.944909 4.691015 3.528443 2.171143 14 C 3.280315 3.693059 4.754854 3.602238 2.393965 15 C 4.435999 4.150005 5.150547 4.484451 2.889160 16 H 3.059168 4.438603 5.562586 4.049995 3.396877 17 H 4.465118 4.491097 5.571868 4.774222 3.838214 18 H 5.299457 5.180929 6.123948 5.484532 3.465282 19 C 4.681908 2.579100 3.134491 3.491570 1.394381 20 C 5.093312 3.646699 4.398817 4.434857 2.494363 21 H 5.418895 3.776005 4.498174 4.703531 3.395644 22 H 5.427566 2.668087 2.814246 3.871638 2.172230 23 H 6.114880 4.584194 5.180899 5.424575 2.975564 11 12 13 14 15 11 C 0.000000 12 H 2.171125 0.000000 13 H 1.099475 2.509319 0.000000 14 C 1.394381 3.394791 2.172935 0.000000 15 C 2.494275 3.983715 3.471444 1.489758 0.000000 16 H 2.172285 4.310827 2.516176 1.102226 2.206053 17 H 3.395603 4.935421 4.313500 2.154441 1.124007 18 H 2.975028 4.492930 3.809769 2.118012 1.126158 19 C 2.393968 2.172952 3.394794 2.711068 2.519061 20 C 2.889300 3.471530 3.983873 2.519118 1.522084 21 H 3.838067 4.313627 4.935249 3.294501 2.179769 22 H 3.396857 2.516105 4.310791 3.801609 3.506901 23 H 3.465997 3.810300 4.493767 3.258471 2.170187 16 17 18 19 20 16 H 0.000000 17 H 2.488865 0.000000 18 H 2.592961 1.800472 0.000000 19 C 3.801572 3.294864 3.258017 0.000000 20 C 3.506901 2.179874 2.170233 1.489731 0.000000 21 H 4.169267 2.291738 2.902476 2.154563 1.124018 22 H 4.882644 4.169829 4.214390 1.102237 2.206004 23 H 4.214840 2.902164 2.261100 2.118099 1.126155 21 22 23 21 H 0.000000 22 H 2.489244 0.000000 23 H 1.800426 2.592727 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -0.210247 -0.706922 -1.021313 2 6 0 -0.178762 0.702554 -1.049990 3 1 0 0.189710 -1.373788 -1.788778 4 1 0 0.249865 1.319018 -1.843679 5 6 0 -1.359814 1.179638 -0.280553 6 8 0 -1.819180 2.275006 0.000207 7 6 0 -1.410613 -1.098975 -0.233955 8 8 0 -1.917976 -2.160426 0.090996 9 8 0 -2.071861 0.065147 0.207328 10 6 0 0.771200 -0.767171 1.443376 11 6 0 0.865459 0.623273 1.537114 12 1 0 0.290499 -1.347355 2.244102 13 1 0 0.459775 1.150582 2.412448 14 6 0 1.294650 1.330006 0.414340 15 6 0 2.307708 0.725390 -0.495348 16 1 0 1.212444 2.428623 0.379902 17 1 0 2.236220 1.186089 -1.518107 18 1 0 3.323845 1.000480 -0.095321 19 6 0 1.111593 -1.368746 0.232369 20 6 0 2.204688 -0.789744 -0.597811 21 1 0 2.080668 -1.095152 -1.672410 22 1 0 0.882883 -2.431862 0.052366 23 1 0 3.171061 -1.250269 -0.248150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2385750 0.9233252 0.6952702 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 428.6576701974 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.106D+01 DiagD=T ESCF= 25.568700 Diff= 0.212D+02 RMSDP= 0.188D+00. It= 2 PL= 0.912D-01 DiagD=T ESCF= 0.955669 Diff=-0.246D+02 RMSDP= 0.803D-02. It= 3 PL= 0.377D-01 DiagD=F ESCF= -0.880231 Diff=-0.184D+01 RMSDP= 0.443D-02. It= 4 PL= 0.810D-02 DiagD=F ESCF= -1.287100 Diff=-0.407D+00 RMSDP= 0.685D-03. It= 5 PL= 0.296D-02 DiagD=F ESCF= -1.162078 Diff= 0.125D+00 RMSDP= 0.268D-03. It= 6 PL= 0.172D-02 DiagD=F ESCF= -1.163703 Diff=-0.163D-02 RMSDP= 0.246D-03. It= 7 PL= 0.402D-03 DiagD=F ESCF= -1.164634 Diff=-0.931D-03 RMSDP= 0.335D-04. It= 8 PL= 0.146D-03 DiagD=F ESCF= -1.164264 Diff= 0.370D-03 RMSDP= 0.206D-04. It= 9 PL= 0.122D-03 DiagD=F ESCF= -1.164271 Diff=-0.756D-05 RMSDP= 0.357D-04. It= 10 PL= 0.229D-04 DiagD=F ESCF= -1.164286 Diff=-0.143D-04 RMSDP= 0.486D-05. It= 11 PL= 0.132D-04 DiagD=F ESCF= -1.164278 Diff= 0.745D-05 RMSDP= 0.346D-05. It= 12 PL= 0.887D-05 DiagD=F ESCF= -1.164278 Diff=-0.195D-06 RMSDP= 0.794D-05. It= 13 PL= 0.130D-05 DiagD=F ESCF= -1.164279 Diff=-0.628D-06 RMSDP= 0.580D-06. It= 14 PL= 0.123D-05 DiagD=F ESCF= -1.164279 Diff= 0.394D-06 RMSDP= 0.402D-06. It= 15 PL= 0.669D-06 DiagD=F ESCF= -1.164279 Diff=-0.265D-08 RMSDP= 0.691D-06. It= 16 PL= 0.200D-06 DiagD=F ESCF= -1.164279 Diff=-0.513D-08 RMSDP= 0.123D-06. 4-point extrapolation. It= 17 PL= 0.177D-06 DiagD=F ESCF= -1.164279 Diff= 0.231D-08 RMSDP= 0.899D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. SE2nd: IAtom= 17 IXYZ=1 IS=1. SE2nd: IAtom= 17 IXYZ=1 IS=2. SE2nd: IAtom= 17 IXYZ=2 IS=1. SE2nd: IAtom= 17 IXYZ=2 IS=2. SE2nd: IAtom= 17 IXYZ=3 IS=1. SE2nd: IAtom= 17 IXYZ=3 IS=2. SE2nd: IAtom= 18 IXYZ=1 IS=1. SE2nd: IAtom= 18 IXYZ=1 IS=2. SE2nd: IAtom= 18 IXYZ=2 IS=1. SE2nd: IAtom= 18 IXYZ=2 IS=2. SE2nd: IAtom= 18 IXYZ=3 IS=1. SE2nd: IAtom= 18 IXYZ=3 IS=2. SE2nd: IAtom= 19 IXYZ=1 IS=1. SE2nd: IAtom= 19 IXYZ=1 IS=2. SE2nd: IAtom= 19 IXYZ=2 IS=1. SE2nd: IAtom= 19 IXYZ=2 IS=2. SE2nd: IAtom= 19 IXYZ=3 IS=1. SE2nd: IAtom= 19 IXYZ=3 IS=2. SE2nd: IAtom= 20 IXYZ=1 IS=1. SE2nd: IAtom= 20 IXYZ=1 IS=2. SE2nd: IAtom= 20 IXYZ=2 IS=1. SE2nd: IAtom= 20 IXYZ=2 IS=2. SE2nd: IAtom= 20 IXYZ=3 IS=1. SE2nd: IAtom= 20 IXYZ=3 IS=2. SE2nd: IAtom= 21 IXYZ=1 IS=1. SE2nd: IAtom= 21 IXYZ=1 IS=2. SE2nd: IAtom= 21 IXYZ=2 IS=1. SE2nd: IAtom= 21 IXYZ=2 IS=2. SE2nd: IAtom= 21 IXYZ=3 IS=1. SE2nd: IAtom= 21 IXYZ=3 IS=2. SE2nd: IAtom= 22 IXYZ=1 IS=1. SE2nd: IAtom= 22 IXYZ=1 IS=2. SE2nd: IAtom= 22 IXYZ=2 IS=1. SE2nd: IAtom= 22 IXYZ=2 IS=2. SE2nd: IAtom= 22 IXYZ=3 IS=1. SE2nd: IAtom= 22 IXYZ=3 IS=2. SE2nd: IAtom= 23 IXYZ=1 IS=1. SE2nd: IAtom= 23 IXYZ=1 IS=2. SE2nd: IAtom= 23 IXYZ=2 IS=1. SE2nd: IAtom= 23 IXYZ=2 IS=2. SE2nd: IAtom= 23 IXYZ=3 IS=1. SE2nd: IAtom= 23 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 17 J= 13 Difference= 1.7074441256D-04 Max difference between analytic and numerical forces: I= 17 Difference= 1.2277269321D-04 Energy= -0.042787291962 NIter= 18. Dipole moment= 2.262483 -0.105434 -0.692053 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56711 -1.46468 -1.44137 -1.36498 -1.23524 Alpha occ. eigenvalues -- -1.19635 -1.18668 -0.96931 -0.89810 -0.87441 Alpha occ. eigenvalues -- -0.82986 -0.81227 -0.68827 -0.66019 -0.65007 Alpha occ. eigenvalues -- -0.64619 -0.63074 -0.59907 -0.58459 -0.57318 Alpha occ. eigenvalues -- -0.55462 -0.54787 -0.54202 -0.53020 -0.52382 Alpha occ. eigenvalues -- -0.48206 -0.47018 -0.46029 -0.45237 -0.44785 Alpha occ. eigenvalues -- -0.42783 -0.42283 -0.37386 -0.34905 Alpha virt. eigenvalues -- -0.03690 -0.00936 0.02458 0.05615 0.06923 Alpha virt. eigenvalues -- 0.07380 0.09357 0.10472 0.11254 0.11501 Alpha virt. eigenvalues -- 0.11658 0.12597 0.13147 0.13567 0.13906 Alpha virt. eigenvalues -- 0.14152 0.14561 0.14935 0.15130 0.15496 Alpha virt. eigenvalues -- 0.15586 0.16030 0.17183 0.18020 0.18831 Alpha virt. eigenvalues -- 0.19720 0.22876 0.23401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.180808 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.236638 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.829040 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.827659 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.679717 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.271300 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.683962 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.268604 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.258200 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.136409 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.156631 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844427 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845821 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.060174 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.141545 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857519 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.907687 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.905925 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.088269 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.141583 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.910453 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.860221 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.907408 Mulliken atomic charges: 1 1 C -0.180808 2 C -0.236638 3 H 0.170960 4 H 0.172341 5 C 0.320283 6 O -0.271300 7 C 0.316038 8 O -0.268604 9 O -0.258200 10 C -0.136409 11 C -0.156631 12 H 0.155573 13 H 0.154179 14 C -0.060174 15 C -0.141545 16 H 0.142481 17 H 0.092313 18 H 0.094075 19 C -0.088269 20 C -0.141583 21 H 0.089547 22 H 0.139779 23 H 0.092592 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009848 2 C -0.064297 3 H 0.000000 4 H 0.000000 5 C 0.320283 6 O -0.271300 7 C 0.316038 8 O -0.268604 9 O -0.258200 10 C 0.019164 11 C -0.002452 12 H 0.000000 13 H 0.000000 14 C 0.082307 15 C 0.044843 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.051511 20 C 0.040556 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.157180 2 C -0.290942 3 H 0.122369 4 H 0.126213 5 C 1.144396 6 O -0.723576 7 C 1.092232 8 O -0.705393 9 O -0.816542 10 C -0.113241 11 C -0.227271 12 H 0.152064 13 H 0.148921 14 C 0.073618 15 C -0.044567 16 H 0.085044 17 H 0.038515 18 H 0.043518 19 C -0.105530 20 C -0.016838 21 H 0.032994 22 H 0.101275 23 H 0.040358 Sum of APT charges= 0.00044 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034811 2 C -0.164729 3 H 0.000000 4 H 0.000000 5 C 1.144396 6 O -0.723576 7 C 1.092232 8 O -0.705393 9 O -0.816542 10 C 0.038823 11 C -0.078350 12 H 0.000000 13 H 0.000000 14 C 0.158661 15 C 0.037465 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C -0.004256 20 C 0.056514 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00044 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017002291 -0.020301297 -0.004472745 2 6 -0.009523363 0.028497201 -0.008672607 3 1 0.015682279 -0.001967359 -0.004796447 4 1 0.001236934 -0.000036235 -0.001722194 5 6 0.004809913 -0.001008096 0.001134581 6 8 -0.000326819 0.001183375 -0.000676427 7 6 0.007883382 0.001787320 -0.013126062 8 8 -0.000359259 -0.001071294 0.000115818 9 8 -0.000766453 -0.002235343 0.000829797 10 6 -0.015772778 0.024526756 -0.011177013 11 6 -0.005401845 -0.019427108 -0.008238226 12 1 -0.001508054 -0.000722231 0.000473005 13 1 -0.001013302 0.000444903 0.000233699 14 6 0.023774246 -0.003108839 0.004618167 15 6 -0.007218563 0.001943901 0.010088124 16 1 0.000997078 -0.000616030 -0.001930504 17 1 -0.001824042 0.000185101 0.001938624 18 1 -0.000028833 -0.000635596 0.001221038 19 6 0.031752515 -0.003694150 0.003511710 20 6 -0.014603667 0.000531833 0.021917803 21 1 -0.001979496 0.000616239 0.004350306 22 1 -0.009089280 -0.005950865 0.002820219 23 1 0.000281699 0.001057813 0.001559336 ------------------------------------------------------------------- Cartesian Forces: Max 0.031752515 RMS 0.009594774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032688591 RMS 0.007227290 Search for a saddle point. Step number 1 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06413 0.00217 0.00305 0.01025 0.01210 Eigenvalues --- 0.01371 0.01453 0.01940 0.02200 0.02375 Eigenvalues --- 0.02489 0.02938 0.03205 0.03454 0.04047 Eigenvalues --- 0.04212 0.04332 0.04581 0.05150 0.06352 Eigenvalues --- 0.07288 0.08084 0.08406 0.08795 0.08845 Eigenvalues --- 0.10334 0.10459 0.11014 0.11214 0.11470 Eigenvalues --- 0.12468 0.13054 0.16282 0.17338 0.18206 Eigenvalues --- 0.19382 0.21452 0.26670 0.29367 0.31463 Eigenvalues --- 0.31542 0.32224 0.32826 0.33362 0.34406 Eigenvalues --- 0.35199 0.35779 0.36061 0.36609 0.39424 Eigenvalues --- 0.39998 0.40214 0.42220 0.43739 0.45965 Eigenvalues --- 0.46890 0.50897 0.58688 0.67291 0.71530 Eigenvalues --- 1.17476 1.18717 2.518011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13374 -0.01898 -0.00702 0.45320 0.13656 R6 R7 R8 R9 R10 1 -0.05956 0.19463 -0.02226 0.00481 0.48548 R11 R12 R13 R14 R15 1 0.15257 -0.05738 0.18465 -0.00261 0.00396 R16 R17 R18 R19 R20 1 -0.00171 0.00382 0.10903 0.00103 -0.11557 R21 R22 R23 R24 R25 1 0.00093 -0.10882 -0.01511 -0.00019 -0.00074 R26 R27 R28 R29 R30 1 0.00202 0.00476 -0.01637 -0.02019 0.00785 R31 A1 A2 A3 A4 1 0.00352 0.08151 0.02651 -0.00292 0.05919 A5 A6 A7 A8 A9 1 0.01726 0.01313 0.00731 -0.01390 0.00662 A10 A11 A12 A13 A14 1 0.00744 -0.01423 0.00681 -0.01463 -0.03462 A15 A16 A17 A18 A19 1 0.01098 0.02118 -0.03545 0.01634 0.01744 A20 A21 A22 A23 A24 1 0.02467 0.01736 -0.00302 0.01028 -0.01806 A25 A26 A27 A28 A29 1 0.01370 -0.00339 0.00647 -0.01106 0.03489 A30 A31 A32 A33 A34 1 0.03542 0.00091 0.01519 -0.00713 -0.00693 A35 A36 A37 D1 D2 1 0.03569 -0.02929 -0.01026 0.00815 0.18942 D3 D4 D5 D6 D7 1 -0.19877 -0.01750 0.05577 0.04825 -0.16584 D8 D9 D10 D11 D12 1 -0.17337 -0.03422 -0.01867 0.15076 0.16632 D13 D14 D15 D16 D17 1 0.04918 0.06146 -0.06013 -0.06608 0.01085 D18 D19 D20 D21 D22 1 0.02013 -0.00326 0.00602 -0.11624 0.08400 D23 D24 D25 D26 D27 1 -0.13602 0.06422 0.10008 -0.00882 0.11472 D28 D29 D30 D31 D32 1 0.00581 -0.06310 -0.07181 -0.08967 0.04518 D33 D34 D35 D36 D37 1 0.03647 0.01861 -0.01726 0.03532 0.01491 D38 D39 D40 D41 D42 1 -0.04583 0.00675 -0.01367 -0.03902 0.01356 D43 D44 D45 D46 D47 1 -0.00686 0.11617 0.08676 0.09666 -0.08249 D48 D49 1 -0.11190 -0.10200 RFO step: Lambda0=8.169583933D-03 Lambda=-1.53541313D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.03270081 RMS(Int)= 0.00039994 Iteration 2 RMS(Cart)= 0.00095588 RMS(Int)= 0.00005562 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00005561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66474 0.02783 0.00000 -0.00205 -0.00199 2.66274 R2 2.06463 -0.00211 0.00000 -0.00102 -0.00101 2.06363 R3 2.81215 0.00997 0.00000 0.00182 0.00182 2.81396 R4 3.66285 -0.02412 0.00000 0.14407 0.14406 3.80690 R5 4.63585 0.01420 0.00000 0.12553 0.12528 4.76113 R6 4.56006 0.03269 0.00000 0.10023 0.10030 4.66035 R7 4.35996 0.00877 0.00000 0.13130 0.13140 4.49137 R8 2.06464 0.00370 0.00000 -0.00046 -0.00043 2.06422 R9 2.81215 -0.00148 0.00000 -0.00191 -0.00190 2.81025 R10 4.10071 0.00378 0.00000 0.03833 0.03848 4.13918 R11 4.19797 0.02045 0.00000 0.09921 0.09914 4.29711 R12 4.55876 -0.01317 0.00000 0.07683 0.07695 4.63572 R13 4.70171 -0.00829 0.00000 -0.03116 -0.03125 4.67047 R14 2.30645 0.00136 0.00000 0.00006 0.00006 2.30651 R15 2.66386 0.00124 0.00000 0.00153 0.00152 2.66538 R16 2.30646 0.00095 0.00000 0.00029 0.00029 2.30675 R17 2.66388 -0.00103 0.00000 -0.00206 -0.00207 2.66181 R18 2.63954 -0.01588 0.00000 0.00003 -0.00001 2.63953 R19 2.07771 0.00089 0.00000 0.00129 0.00129 2.07900 R20 2.63500 0.01874 0.00000 -0.00070 -0.00071 2.63429 R21 2.07771 0.00063 0.00000 0.00133 0.00133 2.07904 R22 2.63500 0.01307 0.00000 -0.00428 -0.00430 2.63069 R23 2.81523 0.00118 0.00000 -0.00088 -0.00086 2.81438 R24 2.08291 -0.00028 0.00000 -0.00045 -0.00045 2.08245 R25 2.12406 -0.00105 0.00000 -0.00138 -0.00138 2.12269 R26 2.12813 0.00065 0.00000 0.00029 0.00029 2.12842 R27 2.87632 -0.00600 0.00000 0.00121 0.00121 2.87753 R28 2.81518 -0.00526 0.00000 -0.00105 -0.00103 2.81416 R29 2.08293 -0.00052 0.00000 -0.00117 -0.00122 2.08170 R30 2.12409 -0.00724 0.00000 -0.00093 -0.00094 2.12315 R31 2.12812 0.00055 0.00000 0.00026 0.00026 2.12839 A1 2.19893 0.01117 0.00000 0.00440 0.00425 2.20318 A2 1.86722 -0.00946 0.00000 -0.00013 -0.00014 1.86708 A3 2.10150 -0.00602 0.00000 0.00539 0.00535 2.10685 A4 2.19878 -0.00099 0.00000 0.00642 0.00632 2.20510 A5 1.86733 0.00076 0.00000 0.00097 0.00094 1.86828 A6 2.10143 -0.00259 0.00000 0.00235 0.00225 2.10368 A7 2.35373 -0.00050 0.00000 0.00101 0.00101 2.35474 A8 1.90326 0.00127 0.00000 -0.00057 -0.00056 1.90271 A9 2.02619 -0.00077 0.00000 -0.00045 -0.00046 2.02573 A10 2.35363 -0.00220 0.00000 -0.00194 -0.00195 2.35168 A11 1.90333 0.00312 0.00000 -0.00058 -0.00058 1.90275 A12 2.02622 -0.00091 0.00000 0.00253 0.00252 2.02875 A13 1.88348 0.00429 0.00000 0.00039 0.00038 1.88386 A14 2.10125 0.00244 0.00000 -0.00155 -0.00153 2.09972 A15 2.06154 -0.00455 0.00000 0.00147 0.00143 2.06297 A16 2.10781 0.00183 0.00000 -0.00062 -0.00060 2.10721 A17 2.10128 -0.00079 0.00000 -0.00284 -0.00281 2.09847 A18 2.06153 0.00093 0.00000 0.00284 0.00279 2.06432 A19 2.10779 -0.00005 0.00000 0.00018 0.00020 2.10799 A20 2.08897 0.00426 0.00000 0.00674 0.00663 2.09559 A21 2.10294 -0.00299 0.00000 -0.00228 -0.00240 2.10055 A22 2.02212 -0.00148 0.00000 0.00445 0.00437 2.02649 A23 1.92413 0.00007 0.00000 -0.00132 -0.00131 1.92282 A24 1.87291 0.00749 0.00000 0.00204 0.00207 1.87498 A25 1.98131 -0.00965 0.00000 0.00124 0.00119 1.98250 A26 1.85509 -0.00201 0.00000 0.00027 0.00026 1.85535 A27 1.92031 0.00230 0.00000 -0.00121 -0.00121 1.91910 A28 1.90513 0.00242 0.00000 -0.00099 -0.00097 1.90416 A29 2.08912 -0.00254 0.00000 0.00659 0.00647 2.09559 A30 2.10284 0.00029 0.00000 -0.00186 -0.00205 2.10079 A31 2.02207 0.00178 0.00000 0.00631 0.00616 2.02823 A32 1.98126 0.00900 0.00000 0.00158 0.00150 1.98276 A33 1.92016 -0.00110 0.00000 -0.00435 -0.00436 1.91580 A34 1.90507 -0.00197 0.00000 -0.00297 -0.00291 1.90216 A35 1.92432 -0.01448 0.00000 0.00008 0.00008 1.92440 A36 1.87306 0.00053 0.00000 0.00215 0.00217 1.87523 A37 1.85502 0.00823 0.00000 0.00382 0.00382 1.85884 D1 0.00006 -0.00321 0.00000 0.00493 0.00497 0.00503 D2 2.63789 -0.00958 0.00000 0.02487 0.02493 2.66281 D3 -2.63801 0.00838 0.00000 -0.01582 -0.01584 -2.65385 D4 -0.00018 0.00201 0.00000 0.00412 0.00412 0.00394 D5 3.12904 -0.00161 0.00000 -0.00082 -0.00080 3.12823 D6 -0.00971 -0.00262 0.00000 -0.00121 -0.00120 -0.01092 D7 0.45721 0.00317 0.00000 -0.01995 -0.01997 0.43725 D8 -2.68153 0.00215 0.00000 -0.02035 -0.02037 -2.70190 D9 -3.12874 0.00142 0.00000 -0.00217 -0.00216 -3.13089 D10 0.01001 -0.00079 0.00000 -0.00577 -0.00576 0.00425 D11 -0.45717 -0.00404 0.00000 0.01787 0.01784 -0.43933 D12 2.68158 -0.00626 0.00000 0.01427 0.01424 2.69582 D13 -0.01609 -0.00091 0.00000 0.00499 0.00498 -0.01110 D14 3.12326 -0.00266 0.00000 0.00215 0.00214 3.12541 D15 0.01598 0.00219 0.00000 -0.00242 -0.00242 0.01356 D16 -3.12337 0.00139 0.00000 -0.00272 -0.00273 -3.12610 D17 -0.00008 -0.00086 0.00000 -0.00074 -0.00074 -0.00082 D18 -2.97320 -0.00139 0.00000 -0.00194 -0.00195 -2.97515 D19 2.97302 -0.00264 0.00000 -0.00542 -0.00541 2.96761 D20 -0.00009 -0.00316 0.00000 -0.00663 -0.00663 -0.00672 D21 0.59958 0.00222 0.00000 -0.01580 -0.01580 0.58379 D22 -2.94898 0.00131 0.00000 0.01665 0.01662 -2.93236 D23 -2.71116 0.00050 0.00000 -0.02059 -0.02059 -2.73175 D24 0.02346 -0.00041 0.00000 0.01185 0.01183 0.03529 D25 -0.59967 -0.00261 0.00000 0.02165 0.02164 -0.57804 D26 2.94887 -0.00171 0.00000 -0.00441 -0.00437 2.94450 D27 2.71105 -0.00307 0.00000 0.02074 0.02072 2.73177 D28 -0.02359 -0.00216 0.00000 -0.00532 -0.00529 -0.02889 D29 2.73765 -0.00050 0.00000 -0.01509 -0.01512 2.72253 D30 -1.53238 0.00132 0.00000 -0.01433 -0.01435 -1.54673 D31 0.57418 0.00354 0.00000 -0.01339 -0.01339 0.56078 D32 -0.79269 -0.00178 0.00000 0.00824 0.00826 -0.78443 D33 1.22047 0.00003 0.00000 0.00900 0.00903 1.22950 D34 -2.95616 0.00226 0.00000 0.00994 0.00999 -2.94617 D35 -0.00051 -0.00054 0.00000 -0.00751 -0.00752 -0.00802 D36 2.16513 -0.01382 0.00000 -0.00961 -0.00967 2.15546 D37 -2.08893 -0.00566 0.00000 -0.00918 -0.00920 -2.09813 D38 -2.16605 0.00467 0.00000 -0.00576 -0.00573 -2.17178 D39 -0.00041 -0.00860 0.00000 -0.00785 -0.00788 -0.00830 D40 2.02871 -0.00044 0.00000 -0.00743 -0.00742 2.02130 D41 2.08779 0.00440 0.00000 -0.00482 -0.00480 2.08299 D42 -2.02975 -0.00888 0.00000 -0.00691 -0.00695 -2.03671 D43 -0.00063 -0.00072 0.00000 -0.00649 -0.00649 -0.00712 D44 -0.57343 -0.00209 0.00000 0.02271 0.02270 -0.55073 D45 -2.73681 0.00392 0.00000 0.02721 0.02727 -2.70954 D46 1.53313 0.00139 0.00000 0.02144 0.02147 1.55460 D47 2.95695 -0.00095 0.00000 -0.00642 -0.00655 2.95039 D48 0.79357 0.00506 0.00000 -0.00192 -0.00198 0.79158 D49 -1.21968 0.00253 0.00000 -0.00769 -0.00777 -1.22745 Item Value Threshold Converged? Maximum Force 0.032689 0.000450 NO RMS Force 0.007227 0.000300 NO Maximum Displacement 0.098991 0.001800 NO RMS Displacement 0.032412 0.001200 NO Predicted change in Energy=-3.080311D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479612 -0.821043 -0.695113 2 6 0 0.595725 0.582927 -0.724221 3 1 0 0.974841 -1.495248 0.006821 4 1 0 1.200309 1.196535 -0.052536 5 6 0 0.355692 1.011150 -2.127981 6 8 0 0.342889 2.082932 -2.711820 7 6 0 0.172849 -1.260822 -2.084310 8 8 0 -0.013003 -2.340586 -2.622480 9 8 0 0.095048 -0.127992 -2.917802 10 6 0 -2.200923 -0.658470 -0.692459 11 6 0 -2.180398 0.738158 -0.693491 12 1 0 -2.801674 -1.205394 -1.434292 13 1 0 -2.764688 1.300224 -1.437187 14 6 0 -1.257679 1.384756 0.124098 15 6 0 -0.866062 0.782727 1.428791 16 1 0 -1.081271 2.467252 0.017054 17 1 0 0.146250 1.157202 1.739834 18 1 0 -1.593040 1.155525 2.204098 19 6 0 -1.290173 -1.330047 0.121647 20 6 0 -0.878462 -0.739941 1.425467 21 1 0 0.131602 -1.128810 1.726886 22 1 0 -1.136810 -2.415034 0.008599 23 1 0 -1.606386 -1.102148 2.204872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409063 0.000000 3 H 1.092024 2.235389 0.000000 4 H 2.236723 1.092337 2.701862 0.000000 5 C 2.329248 1.487122 3.350038 2.248382 0.000000 6 O 3.538202 2.502897 4.538034 2.931325 1.220553 7 C 1.489086 2.329823 2.251882 3.349983 2.279736 8 O 2.503282 3.538482 2.933198 4.537396 3.408019 9 O 2.359779 2.359635 3.346169 3.344507 1.410460 10 C 2.685461 3.059953 3.357777 3.926694 3.374112 11 C 3.083303 2.780629 3.928622 3.471327 2.926437 12 H 3.385402 3.904435 4.052517 4.867688 3.919596 13 H 3.946635 3.509303 4.887116 4.201097 3.208977 14 C 2.924865 2.190361 3.645864 2.471504 2.795426 15 C 2.982261 2.610020 3.255779 2.575938 3.767690 16 H 3.708964 2.629160 4.464203 2.612503 2.964164 17 H 3.154924 2.569706 3.274964 2.079706 3.876234 18 H 4.075308 3.700489 4.295189 3.591223 4.752401 19 C 2.014527 2.816305 2.273932 3.551965 3.640179 20 C 2.519484 2.923075 2.453116 3.202455 4.149271 21 H 2.466153 3.025455 1.950373 3.117003 4.414708 22 H 2.376728 3.539276 2.303276 4.302243 4.304797 23 H 3.583339 4.033405 3.413018 4.272864 5.204747 6 7 8 9 10 6 O 0.000000 7 C 3.406373 0.000000 8 O 4.438711 1.220679 0.000000 9 O 2.234287 1.408570 2.234829 0.000000 10 C 4.250187 2.816890 3.367712 3.241148 0.000000 11 C 3.499864 3.386454 4.230515 3.297791 1.396779 12 H 4.725827 3.045224 3.236840 3.428206 1.100157 13 H 3.448820 3.950551 4.715101 3.522799 2.170008 14 C 3.330420 3.731295 4.792815 3.656697 2.394002 15 C 4.505193 4.194915 5.186095 4.543789 2.891125 16 H 3.102046 4.459494 5.587811 4.090525 3.395168 17 H 4.551140 4.524558 5.593716 4.831969 3.836917 18 H 5.364155 5.229488 6.165644 5.543548 3.471332 19 C 4.726929 2.647919 3.191016 3.549934 1.394004 20 C 5.155333 3.700690 4.438125 4.492905 2.498230 21 H 5.482887 3.813705 4.517333 4.751432 3.393394 22 H 5.460943 2.725377 2.862003 3.913038 2.170100 23 H 6.174000 4.646282 5.232200 5.485039 2.990794 11 12 13 14 15 11 C 0.000000 12 H 2.170752 0.000000 13 H 1.100181 2.505892 0.000000 14 C 1.392103 3.394316 2.171597 0.000000 15 C 2.496707 3.987037 3.476552 1.489304 0.000000 16 H 2.168576 4.307496 2.512104 1.101987 2.208379 17 H 3.392633 4.934287 4.311320 2.152534 1.123279 18 H 2.985835 4.502513 3.827879 2.119296 1.126311 19 C 2.394665 2.172814 3.394478 2.714999 2.520379 20 C 2.893060 3.477588 3.989350 2.520259 1.522722 21 H 3.832642 4.313123 4.929510 3.288928 2.176733 22 H 3.394794 2.513352 4.306208 3.803466 3.509405 23 H 3.480909 3.831826 4.514161 3.261274 2.168671 16 17 18 19 20 16 H 0.000000 17 H 2.488174 0.000000 18 H 2.601096 1.800188 0.000000 19 C 3.804478 3.296702 3.256747 0.000000 20 C 3.508681 2.178993 2.170180 1.489187 0.000000 21 H 4.162481 2.286095 2.901777 2.153772 1.123522 22 H 4.882609 4.171844 4.216308 1.101589 2.209117 23 H 4.219349 2.897007 2.257713 2.119376 1.126294 21 22 23 21 H 0.000000 22 H 2.493141 0.000000 23 H 1.802716 2.601497 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -0.230195 -0.704401 -1.026144 2 6 0 -0.217767 0.704381 -1.051412 3 1 0 0.190518 -1.367314 -1.785133 4 1 0 0.209990 1.334020 -1.834852 5 6 0 -1.397931 1.164746 -0.272433 6 8 0 -1.868720 2.253206 0.016289 7 6 0 -1.423130 -1.114542 -0.234900 8 8 0 -1.913837 -2.184702 0.087626 9 8 0 -2.096252 0.039185 0.212188 10 6 0 0.797233 -0.727935 1.454891 11 6 0 0.871363 0.665911 1.506754 12 1 0 0.307193 -1.288325 2.264934 13 1 0 0.439161 1.212351 2.358224 14 6 0 1.315329 1.345256 0.375676 15 6 0 2.336268 0.725636 -0.514145 16 1 0 1.213866 2.440491 0.308306 17 1 0 2.262316 1.157945 -1.548261 18 1 0 3.349811 1.019344 -0.120389 19 6 0 1.164312 -1.363469 0.269734 20 6 0 2.247560 -0.793150 -0.578198 21 1 0 2.120283 -1.121680 -1.645048 22 1 0 0.937442 -2.430518 0.116651 23 1 0 3.221639 -1.232428 -0.222187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2403338 0.9024325 0.6820112 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.5839826960 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.774005 Diff= 0.844D+01 RMSDP= 0.188D+00. It= 2 PL= 0.514D-01 DiagD=T ESCF= -0.254597 Diff=-0.130D+02 RMSDP= 0.520D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.146413 Diff=-0.892D+00 RMSDP= 0.248D-02. It= 4 PL= 0.355D-02 DiagD=F ESCF= -1.288412 Diff=-0.142D+00 RMSDP= 0.396D-03. It= 5 PL= 0.164D-02 DiagD=F ESCF= -1.249615 Diff= 0.388D-01 RMSDP= 0.231D-03. It= 6 PL= 0.731D-03 DiagD=F ESCF= -1.250610 Diff=-0.995D-03 RMSDP= 0.315D-03. It= 7 PL= 0.161D-03 DiagD=F ESCF= -1.251814 Diff=-0.120D-02 RMSDP= 0.771D-04. It= 8 PL= 0.146D-03 DiagD=F ESCF= -1.251419 Diff= 0.396D-03 RMSDP= 0.582D-04. 3-point extrapolation. It= 9 PL= 0.102D-03 DiagD=F ESCF= -1.251473 Diff=-0.542D-04 RMSDP= 0.149D-03. It= 10 PL= 0.396D-03 DiagD=F ESCF= -1.251497 Diff=-0.245D-04 RMSDP= 0.676D-04. It= 11 PL= 0.111D-03 DiagD=F ESCF= -1.251449 Diff= 0.488D-04 RMSDP= 0.508D-04. It= 12 PL= 0.852D-04 DiagD=F ESCF= -1.251490 Diff=-0.412D-04 RMSDP= 0.161D-03. It= 13 PL= 0.147D-04 DiagD=F ESCF= -1.251725 Diff=-0.235D-03 RMSDP= 0.196D-05. It= 14 PL= 0.955D-05 DiagD=F ESCF= -1.251544 Diff= 0.181D-03 RMSDP= 0.131D-05. It= 15 PL= 0.452D-05 DiagD=F ESCF= -1.251544 Diff=-0.280D-07 RMSDP= 0.141D-05. It= 16 PL= 0.181D-05 DiagD=F ESCF= -1.251544 Diff=-0.252D-07 RMSDP= 0.484D-06. It= 17 PL= 0.138D-05 DiagD=F ESCF= -1.251544 Diff= 0.361D-08 RMSDP= 0.361D-06. 3-point extrapolation. It= 18 PL= 0.967D-06 DiagD=F ESCF= -1.251544 Diff=-0.212D-08 RMSDP= 0.796D-06. It= 19 PL= 0.354D-05 DiagD=F ESCF= -1.251544 Diff=-0.136D-08 RMSDP= 0.436D-06. It= 20 PL= 0.114D-05 DiagD=F ESCF= -1.251544 Diff= 0.261D-08 RMSDP= 0.325D-06. It= 21 PL= 0.839D-06 DiagD=F ESCF= -1.251544 Diff=-0.174D-08 RMSDP= 0.793D-06. It= 22 PL= 0.157D-06 DiagD=F ESCF= -1.251544 Diff=-0.604D-08 RMSDP= 0.497D-07. Energy= -0.045994300585 NIter= 23. Dipole moment= 2.264377 -0.063438 -0.722136 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006770777 -0.008673354 -0.005388768 2 6 -0.006091690 0.014609792 -0.004843722 3 1 0.010585060 -0.001456305 -0.003481915 4 1 0.000164818 -0.000053449 -0.000850366 5 6 0.002776561 -0.000562745 0.000296823 6 8 -0.000199330 0.000570144 -0.000325046 7 6 0.004580059 0.000937433 -0.007323180 8 8 -0.000103284 -0.000499595 0.000094317 9 8 -0.000450463 -0.001092824 0.000433898 10 6 -0.007629788 0.012213289 -0.005731783 11 6 -0.002648909 -0.009544489 -0.004318889 12 1 -0.000863511 -0.000448110 0.000380453 13 1 -0.000523522 0.000323929 0.000182699 14 6 0.013952087 -0.002077923 0.002196018 15 6 -0.004513775 0.001196176 0.005683911 16 1 0.000601003 -0.000357826 -0.001079730 17 1 -0.000989061 0.000144351 0.001161355 18 1 -0.000073315 -0.000369354 0.000581490 19 6 0.015688938 -0.002066140 0.001853010 20 6 -0.009930476 0.000835404 0.014070020 21 1 -0.001698396 -0.000029681 0.003389502 22 1 -0.006208062 -0.004085038 0.002104202 23 1 0.000345832 0.000486314 0.000915700 ------------------------------------------------------------------- Cartesian Forces: Max 0.015688938 RMS 0.005225821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019896378 RMS 0.004065806 Search for a saddle point. Step number 2 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.06465 0.00270 0.00321 0.01025 0.01218 Eigenvalues --- 0.01370 0.01460 0.01935 0.02202 0.02373 Eigenvalues --- 0.02439 0.02908 0.03213 0.03454 0.04040 Eigenvalues --- 0.04210 0.04332 0.04581 0.05148 0.06304 Eigenvalues --- 0.07284 0.08084 0.08402 0.08792 0.08841 Eigenvalues --- 0.10333 0.10453 0.11014 0.11213 0.11448 Eigenvalues --- 0.12464 0.13048 0.16257 0.17337 0.18194 Eigenvalues --- 0.19374 0.21385 0.26627 0.29367 0.31462 Eigenvalues --- 0.31541 0.32223 0.32826 0.33361 0.34399 Eigenvalues --- 0.35197 0.35771 0.36050 0.36609 0.39417 Eigenvalues --- 0.39999 0.40214 0.42218 0.43728 0.45951 Eigenvalues --- 0.46848 0.50894 0.58685 0.67264 0.71528 Eigenvalues --- 1.17476 1.18716 2.514321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13414 -0.01821 -0.00439 0.45086 0.14612 R6 R7 R8 R9 R10 1 -0.05082 0.19580 -0.02184 0.00490 0.49604 R11 R12 R13 R14 R15 1 0.14836 -0.05551 0.18277 -0.00272 0.00339 R16 R17 R18 R19 R20 1 -0.00192 0.00312 0.11089 0.00087 -0.11630 R21 R22 R23 R24 R25 1 0.00087 -0.11040 -0.01513 -0.00021 -0.00069 R26 R27 R28 R29 R30 1 0.00191 0.00460 -0.01629 -0.01999 0.00677 R31 A1 A2 A3 A4 1 0.00350 0.07954 0.02487 -0.00637 0.05740 A5 A6 A7 A8 A9 1 0.01821 0.01036 0.00713 -0.01372 0.00666 A10 A11 A12 A13 A14 1 0.00676 -0.01351 0.00676 -0.01501 -0.03444 A15 A16 A17 A18 A19 1 0.01027 0.02172 -0.03560 0.01607 0.01795 A20 A21 A22 A23 A24 1 0.02382 0.01690 -0.00428 0.01034 -0.01740 A25 A26 A27 A28 A29 1 0.01219 -0.00365 0.00708 -0.01049 0.03240 A30 A31 A32 A33 A34 1 0.03331 -0.00152 0.01590 -0.00486 -0.00726 A35 A36 A37 D1 D2 1 0.03277 -0.02944 -0.00982 0.00459 0.18710 D3 D4 D5 D6 D7 1 -0.19741 -0.01489 0.05361 0.04596 -0.16290 D8 D9 D10 D11 D12 1 -0.17054 -0.03509 -0.02071 0.15016 0.16454 D13 D14 D15 D16 D17 1 0.04970 0.06106 -0.05914 -0.06520 0.00994 D18 D19 D20 D21 D22 1 0.01862 -0.00363 0.00505 -0.11583 0.08113 D23 D24 D25 D26 D27 1 -0.13526 0.06169 0.09985 -0.00930 0.11392 D28 D29 D30 D31 D32 1 0.00477 -0.06304 -0.07164 -0.08930 0.04581 D33 D34 D35 D36 D37 1 0.03720 0.01954 -0.01736 0.03345 0.01478 D38 D39 D40 D41 D42 1 -0.04533 0.00549 -0.01319 -0.03889 0.01192 D43 D44 D45 D46 D47 1 -0.00675 0.11587 0.08531 0.09624 -0.08006 D48 D49 1 -0.11063 -0.09969 RFO step: Lambda0=2.295741093D-03 Lambda=-8.06219459D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.611 Iteration 1 RMS(Cart)= 0.03254933 RMS(Int)= 0.00036643 Iteration 2 RMS(Cart)= 0.00091313 RMS(Int)= 0.00004444 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00004444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66274 0.01441 0.00000 -0.00258 -0.00254 2.66020 R2 2.06363 -0.00115 0.00000 -0.00063 -0.00062 2.06301 R3 2.81396 0.00556 0.00000 -0.00088 -0.00088 2.81308 R4 3.80690 -0.01259 0.00000 0.13371 0.13373 3.94063 R5 4.76113 0.00906 0.00000 0.12440 0.12411 4.88524 R6 4.66035 0.01990 0.00000 0.11684 0.11693 4.77728 R7 4.49137 0.00617 0.00000 0.13579 0.13588 4.62725 R8 2.06422 0.00216 0.00000 0.00038 0.00042 2.06464 R9 2.81025 -0.00062 0.00000 0.00213 0.00213 2.81238 R10 4.13918 0.00228 0.00000 -0.01159 -0.01144 4.12775 R11 4.29711 0.01209 0.00000 0.10100 0.10092 4.39803 R12 4.63572 -0.00621 0.00000 0.08875 0.08889 4.72460 R13 4.67047 -0.00565 0.00000 -0.06160 -0.06169 4.60878 R14 2.30651 0.00066 0.00000 -0.00021 -0.00021 2.30630 R15 2.66538 0.00048 0.00000 -0.00074 -0.00074 2.66465 R16 2.30675 0.00042 0.00000 -0.00002 -0.00002 2.30673 R17 2.66181 -0.00056 0.00000 0.00012 0.00012 2.66194 R18 2.63953 -0.00777 0.00000 0.00116 0.00113 2.64066 R19 2.07900 0.00044 0.00000 0.00066 0.00066 2.07966 R20 2.63429 0.00918 0.00000 -0.00277 -0.00278 2.63151 R21 2.07904 0.00032 0.00000 0.00063 0.00063 2.07967 R22 2.63069 0.00662 0.00000 -0.00140 -0.00142 2.62928 R23 2.81438 0.00052 0.00000 0.00064 0.00066 2.81504 R24 2.08245 -0.00015 0.00000 -0.00003 -0.00003 2.08242 R25 2.12269 -0.00052 0.00000 -0.00072 -0.00072 2.12196 R26 2.12842 0.00033 0.00000 -0.00037 -0.00037 2.12805 R27 2.87753 -0.00329 0.00000 0.00078 0.00077 2.87830 R28 2.81416 -0.00321 0.00000 -0.00078 -0.00076 2.81339 R29 2.08170 -0.00036 0.00000 -0.00091 -0.00097 2.08074 R30 2.12315 -0.00418 0.00000 -0.00094 -0.00095 2.12220 R31 2.12839 0.00025 0.00000 -0.00009 -0.00009 2.12830 A1 2.20318 0.00618 0.00000 0.00250 0.00239 2.20557 A2 1.86708 -0.00523 0.00000 0.00154 0.00153 1.86862 A3 2.10685 -0.00336 0.00000 0.00280 0.00281 2.10966 A4 2.20510 -0.00074 0.00000 0.00177 0.00175 2.20685 A5 1.86828 0.00057 0.00000 -0.00087 -0.00086 1.86741 A6 2.10368 -0.00144 0.00000 -0.00028 -0.00027 2.10341 A7 2.35474 -0.00027 0.00000 -0.00089 -0.00089 2.35385 A8 1.90271 0.00068 0.00000 -0.00016 -0.00017 1.90254 A9 2.02573 -0.00041 0.00000 0.00104 0.00105 2.02677 A10 2.35168 -0.00124 0.00000 -0.00013 -0.00013 2.35155 A11 1.90275 0.00180 0.00000 -0.00054 -0.00054 1.90222 A12 2.02875 -0.00055 0.00000 0.00067 0.00067 2.02941 A13 1.88386 0.00216 0.00000 0.00006 0.00007 1.88393 A14 2.09972 0.00146 0.00000 -0.00072 -0.00072 2.09900 A15 2.06297 -0.00255 0.00000 0.00061 0.00060 2.06356 A16 2.10721 0.00093 0.00000 0.00000 0.00001 2.10722 A17 2.09847 -0.00033 0.00000 -0.00065 -0.00064 2.09783 A18 2.06432 0.00050 0.00000 0.00096 0.00093 2.06525 A19 2.10799 -0.00012 0.00000 -0.00019 -0.00017 2.10782 A20 2.09559 0.00228 0.00000 0.00127 0.00128 2.09687 A21 2.10055 -0.00163 0.00000 -0.00253 -0.00254 2.09800 A22 2.02649 -0.00077 0.00000 0.00261 0.00260 2.02909 A23 1.92282 -0.00003 0.00000 -0.00200 -0.00201 1.92081 A24 1.87498 0.00428 0.00000 0.00193 0.00195 1.87693 A25 1.98250 -0.00547 0.00000 0.00018 0.00016 1.98266 A26 1.85535 -0.00113 0.00000 0.00167 0.00167 1.85702 A27 1.91910 0.00130 0.00000 -0.00164 -0.00164 1.91746 A28 1.90416 0.00139 0.00000 0.00009 0.00009 1.90426 A29 2.09559 -0.00143 0.00000 0.00378 0.00378 2.09937 A30 2.10079 0.00016 0.00000 -0.00117 -0.00126 2.09953 A31 2.02823 0.00100 0.00000 0.00372 0.00364 2.03187 A32 1.98276 0.00521 0.00000 0.00061 0.00055 1.98331 A33 1.91580 -0.00056 0.00000 -0.00289 -0.00290 1.91290 A34 1.90216 -0.00109 0.00000 -0.00027 -0.00023 1.90193 A35 1.92440 -0.00838 0.00000 -0.00026 -0.00028 1.92413 A36 1.87523 0.00026 0.00000 0.00156 0.00158 1.87682 A37 1.85884 0.00470 0.00000 0.00142 0.00144 1.86028 D1 0.00503 -0.00169 0.00000 0.01232 0.01239 0.01742 D2 2.66281 -0.00545 0.00000 0.01344 0.01348 2.67629 D3 -2.65385 0.00495 0.00000 -0.00287 -0.00285 -2.65670 D4 0.00394 0.00119 0.00000 -0.00176 -0.00177 0.00217 D5 3.12823 -0.00105 0.00000 0.00071 0.00072 3.12895 D6 -0.01092 -0.00157 0.00000 0.00263 0.00264 -0.00827 D7 0.43725 0.00192 0.00000 -0.01340 -0.01341 0.42384 D8 -2.70190 0.00140 0.00000 -0.01147 -0.01148 -2.71338 D9 -3.13089 0.00087 0.00000 0.00244 0.00246 -3.12843 D10 0.00425 -0.00045 0.00000 0.00034 0.00035 0.00460 D11 -0.43933 -0.00244 0.00000 0.00418 0.00415 -0.43517 D12 2.69582 -0.00376 0.00000 0.00207 0.00205 2.69787 D13 -0.01110 -0.00056 0.00000 0.00132 0.00131 -0.00979 D14 3.12541 -0.00161 0.00000 -0.00035 -0.00036 3.12505 D15 0.01356 0.00133 0.00000 -0.00242 -0.00242 0.01114 D16 -3.12610 0.00092 0.00000 -0.00089 -0.00089 -3.12699 D17 -0.00082 -0.00051 0.00000 -0.00018 -0.00018 -0.00100 D18 -2.97515 -0.00081 0.00000 -0.00096 -0.00095 -2.97610 D19 2.96761 -0.00148 0.00000 -0.00088 -0.00089 2.96672 D20 -0.00672 -0.00178 0.00000 -0.00165 -0.00166 -0.00838 D21 0.58379 0.00132 0.00000 -0.00770 -0.00768 0.57610 D22 -2.93236 0.00070 0.00000 0.01255 0.01258 -2.91978 D23 -2.73175 0.00039 0.00000 -0.00847 -0.00847 -2.74022 D24 0.03529 -0.00023 0.00000 0.01178 0.01179 0.04708 D25 -0.57804 -0.00146 0.00000 0.00649 0.00647 -0.57157 D26 2.94450 -0.00094 0.00000 0.00188 0.00187 2.94637 D27 2.73177 -0.00175 0.00000 0.00575 0.00574 2.73751 D28 -0.02889 -0.00123 0.00000 0.00114 0.00115 -0.02774 D29 2.72253 -0.00030 0.00000 -0.00476 -0.00476 2.71777 D30 -1.54673 0.00072 0.00000 -0.00275 -0.00274 -1.54947 D31 0.56078 0.00203 0.00000 -0.00118 -0.00117 0.55962 D32 -0.78443 -0.00102 0.00000 -0.00141 -0.00141 -0.78584 D33 1.22950 0.00001 0.00000 0.00060 0.00060 1.23010 D34 -2.94617 0.00131 0.00000 0.00217 0.00218 -2.94400 D35 -0.00802 -0.00040 0.00000 -0.00799 -0.00798 -0.01600 D36 2.15546 -0.00804 0.00000 -0.01011 -0.01016 2.14530 D37 -2.09813 -0.00333 0.00000 -0.01017 -0.01019 -2.10832 D38 -2.17178 0.00264 0.00000 -0.00422 -0.00420 -2.17598 D39 -0.00830 -0.00500 0.00000 -0.00634 -0.00638 -0.01468 D40 2.02130 -0.00029 0.00000 -0.00641 -0.00640 2.01489 D41 2.08299 0.00246 0.00000 -0.00535 -0.00533 2.07766 D42 -2.03671 -0.00518 0.00000 -0.00747 -0.00751 -2.04422 D43 -0.00712 -0.00047 0.00000 -0.00754 -0.00754 -0.01465 D44 -0.55073 -0.00118 0.00000 0.01254 0.01252 -0.53821 D45 -2.70954 0.00220 0.00000 0.01609 0.01613 -2.69341 D46 1.55460 0.00087 0.00000 0.01366 0.01368 1.56828 D47 2.95039 -0.00044 0.00000 -0.00588 -0.00596 2.94444 D48 0.79158 0.00294 0.00000 -0.00232 -0.00234 0.78924 D49 -1.22745 0.00162 0.00000 -0.00476 -0.00480 -1.23225 Item Value Threshold Converged? Maximum Force 0.019896 0.000450 NO RMS Force 0.004066 0.000300 NO Maximum Displacement 0.091677 0.001800 NO RMS Displacement 0.032302 0.001200 NO Predicted change in Energy=-2.743220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502677 -0.803264 -0.718078 2 6 0 0.591190 0.601086 -0.758545 3 1 0 1.000735 -1.463035 -0.005025 4 1 0 1.182656 1.233566 -0.092346 5 6 0 0.341969 1.012248 -2.166991 6 8 0 0.310072 2.078571 -2.759798 7 6 0 0.201694 -1.262031 -2.101889 8 8 0 0.035510 -2.350347 -2.629136 9 8 0 0.103169 -0.138609 -2.945967 10 6 0 -2.204635 -0.653470 -0.681849 11 6 0 -2.160197 0.743192 -0.685965 12 1 0 -2.803968 -1.191532 -1.431787 13 1 0 -2.723941 1.312715 -1.440265 14 6 0 -1.240512 1.376983 0.143707 15 6 0 -0.872022 0.770086 1.453272 16 1 0 -1.047846 2.456541 0.035224 17 1 0 0.142771 1.129632 1.772357 18 1 0 -1.600968 1.152579 2.221697 19 6 0 -1.318372 -1.338325 0.145594 20 6 0 -0.904146 -0.752701 1.450179 21 1 0 0.100984 -1.151345 1.753441 22 1 0 -1.174640 -2.423641 0.028107 23 1 0 -1.637930 -1.105047 2.228541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407718 0.000000 3 H 1.091697 2.235199 0.000000 4 H 2.236646 1.092558 2.704140 0.000000 5 C 2.328359 1.488249 3.351879 2.249419 0.000000 6 O 3.537045 2.503398 4.539687 2.930995 1.220443 7 C 1.488620 2.329697 2.252932 3.350903 2.279531 8 O 2.502769 3.538198 2.933417 4.538245 3.408011 9 O 2.358996 2.360112 3.347964 3.345341 1.410071 10 C 2.711695 3.065360 3.374593 3.922009 3.386068 11 C 3.079522 2.756010 3.914410 3.430381 2.920045 12 H 3.405002 3.897927 4.072484 4.854727 3.910766 13 H 3.925555 3.458504 4.861883 4.133358 3.165156 14 C 2.921448 2.184309 3.620913 2.438859 2.824288 15 C 3.013302 2.657383 3.258938 2.612557 3.826058 16 H 3.687535 2.599850 4.422825 2.546975 2.977805 17 H 3.172993 2.624100 3.258390 2.137588 3.946127 18 H 4.110100 3.740526 4.309128 3.620762 4.801591 19 C 2.085292 2.867962 2.327336 3.595327 3.691880 20 C 2.585159 2.991191 2.500152 3.267932 4.213284 21 H 2.528028 3.101836 1.999726 3.203864 4.484305 22 H 2.448634 3.589700 2.378259 4.352759 4.350160 23 H 3.654564 4.099091 3.475561 4.337203 5.265324 6 7 8 9 10 6 O 0.000000 7 C 3.406496 0.000000 8 O 4.439343 1.220671 0.000000 9 O 2.234581 1.408635 2.235340 0.000000 10 C 4.255076 2.859594 3.419001 3.273725 0.000000 11 C 3.490880 3.406507 4.262279 3.317831 1.397375 12 H 4.706849 3.080262 3.292284 3.442795 1.100508 13 H 3.396017 3.953025 4.737722 3.516536 2.170428 14 C 3.365542 3.753273 4.817663 3.694399 2.394539 15 C 4.567213 4.233383 5.217927 4.596741 2.891558 16 H 3.130328 4.467257 5.601665 4.116690 3.394779 17 H 4.633454 4.553384 5.612031 4.885957 3.835739 18 H 5.415240 5.270041 6.203155 5.592495 3.472291 19 C 4.771615 2.714333 3.249048 3.608025 1.392534 20 C 5.216735 3.754928 4.480651 4.551691 2.499332 21 H 5.553863 3.858233 4.544103 4.807294 3.390339 22 H 5.499699 2.789358 2.920749 3.962232 2.167586 23 H 6.230061 4.707598 5.286605 5.544453 2.999241 11 12 13 14 15 11 C 0.000000 12 H 2.171140 0.000000 13 H 1.100515 2.505540 0.000000 14 C 1.391354 3.394679 2.171096 0.000000 15 C 2.497289 3.987972 3.478017 1.489654 0.000000 16 H 2.166334 4.306335 2.508924 1.101968 2.210408 17 H 3.390626 4.933316 4.309582 2.151083 1.122895 18 H 2.989119 4.504443 3.833624 2.120926 1.126117 19 C 2.394342 2.171791 3.393904 2.716425 2.520842 20 C 2.894559 3.479601 3.991524 2.521025 1.523129 21 H 3.827913 4.311154 4.924587 3.283794 2.174566 22 H 3.392646 2.510795 4.303116 3.802952 3.510350 23 H 3.490429 3.842542 4.526050 3.265723 2.168820 16 17 18 19 20 16 H 0.000000 17 H 2.489154 0.000000 18 H 2.605172 1.800850 0.000000 19 C 3.806097 3.297288 3.254945 0.000000 20 C 3.510268 2.177845 2.170460 1.488785 0.000000 21 H 4.157995 2.281438 2.902408 2.152837 1.123019 22 H 4.881834 4.171777 4.216982 1.101078 2.210768 23 H 4.224186 2.893577 2.257939 2.120189 1.126248 21 22 23 21 H 0.000000 22 H 2.494541 0.000000 23 H 1.803243 2.606767 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -0.245159 -0.700355 -1.028228 2 6 0 -0.248565 0.707276 -1.043463 3 1 0 0.192488 -1.354894 -1.784435 4 1 0 0.172516 1.348924 -1.821062 5 6 0 -1.435095 1.147900 -0.260595 6 8 0 -1.919234 2.228789 0.033972 7 6 0 -1.431142 -1.131521 -0.238590 8 8 0 -1.907422 -2.210333 0.076624 9 8 0 -2.119322 0.010602 0.215522 10 6 0 0.824297 -0.692632 1.463658 11 6 0 0.870847 0.703922 1.474969 12 1 0 0.333397 -1.237876 2.283928 13 1 0 0.415715 1.266228 2.304306 14 6 0 1.318274 1.358925 0.331883 15 6 0 2.358719 0.732151 -0.530497 16 1 0 1.196824 2.449854 0.234620 17 1 0 2.285156 1.133998 -1.576442 18 1 0 3.363952 1.052520 -0.136781 19 6 0 1.218883 -1.355541 0.304346 20 6 0 2.294758 -0.789437 -0.555013 21 1 0 2.173751 -1.144415 -1.613559 22 1 0 1.003489 -2.427810 0.177005 23 1 0 3.275632 -1.203125 -0.187341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2441217 0.8845503 0.6701257 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.8971605149 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.648308 Diff= 0.831D+01 RMSDP= 0.188D+00. It= 2 PL= 0.514D-01 DiagD=T ESCF= -0.338892 Diff=-0.130D+02 RMSDP= 0.518D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.228097 Diff=-0.889D+00 RMSDP= 0.245D-02. It= 4 PL= 0.349D-02 DiagD=F ESCF= -1.368430 Diff=-0.140D+00 RMSDP= 0.355D-03. It= 5 PL= 0.165D-02 DiagD=F ESCF= -1.329320 Diff= 0.391D-01 RMSDP= 0.193D-03. It= 6 PL= 0.747D-03 DiagD=F ESCF= -1.330053 Diff=-0.733D-03 RMSDP= 0.254D-03. It= 7 PL= 0.178D-03 DiagD=F ESCF= -1.330852 Diff=-0.798D-03 RMSDP= 0.595D-04. It= 8 PL= 0.147D-03 DiagD=F ESCF= -1.330574 Diff= 0.278D-03 RMSDP= 0.448D-04. 3-point extrapolation. It= 9 PL= 0.103D-03 DiagD=F ESCF= -1.330606 Diff=-0.319D-04 RMSDP= 0.114D-03. It= 10 PL= 0.404D-03 DiagD=F ESCF= -1.330620 Diff=-0.146D-04 RMSDP= 0.519D-04. It= 11 PL= 0.115D-03 DiagD=F ESCF= -1.330591 Diff= 0.290D-04 RMSDP= 0.391D-04. It= 12 PL= 0.862D-04 DiagD=F ESCF= -1.330616 Diff=-0.243D-04 RMSDP= 0.116D-03. It= 13 PL= 0.780D-05 DiagD=F ESCF= -1.330738 Diff=-0.122D-03 RMSDP= 0.152D-05. It= 14 PL= 0.897D-05 DiagD=F ESCF= -1.330648 Diff= 0.900D-04 RMSDP= 0.110D-05. It= 15 PL= 0.474D-05 DiagD=F ESCF= -1.330648 Diff=-0.193D-07 RMSDP= 0.148D-05. It= 16 PL= 0.161D-05 DiagD=F ESCF= -1.330648 Diff=-0.255D-07 RMSDP= 0.360D-06. It= 17 PL= 0.112D-05 DiagD=F ESCF= -1.330648 Diff= 0.826D-08 RMSDP= 0.269D-06. 3-point extrapolation. It= 18 PL= 0.837D-06 DiagD=F ESCF= -1.330648 Diff=-0.108D-08 RMSDP= 0.677D-06. It= 19 PL= 0.326D-05 DiagD=F ESCF= -1.330648 Diff=-0.549D-09 RMSDP= 0.313D-06. It= 20 PL= 0.948D-06 DiagD=F ESCF= -1.330648 Diff= 0.106D-08 RMSDP= 0.234D-06. It= 21 PL= 0.691D-06 DiagD=F ESCF= -1.330648 Diff=-0.891D-09 RMSDP= 0.583D-06. It= 22 PL= 0.700D-07 DiagD=F ESCF= -1.330648 Diff=-0.320D-08 RMSDP= 0.360D-07. Energy= -0.048901365758 NIter= 23. Dipole moment= 2.261584 -0.015865 -0.747491 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001382593 -0.002347206 -0.004780592 2 6 -0.002495493 0.005869063 -0.003055878 3 1 0.006215859 -0.001019606 -0.002189067 4 1 -0.000190697 -0.000049714 -0.000352099 5 6 0.001235606 -0.000317440 0.000065379 6 8 -0.000086719 0.000277811 -0.000143375 7 6 0.002375013 0.000413289 -0.003783336 8 8 -0.000003663 -0.000175117 0.000026074 9 8 -0.000203851 -0.000413974 0.000182974 10 6 -0.002891508 0.004737347 -0.002469764 11 6 -0.000991218 -0.003466602 -0.001687479 12 1 -0.000408345 -0.000212276 0.000225954 13 1 -0.000219356 0.000172993 0.000098128 14 6 0.006376355 -0.001059974 0.001021821 15 6 -0.002501491 0.000720668 0.002763478 16 1 0.000202251 -0.000127997 -0.000423561 17 1 -0.000527531 0.000156995 0.000755166 18 1 -0.000098874 -0.000167540 0.000202788 19 6 0.006479942 -0.000956920 0.000963116 20 6 -0.006080894 0.000985939 0.008280693 21 1 -0.001230027 -0.000497021 0.002378471 22 1 -0.003828248 -0.002706377 0.001454860 23 1 0.000255482 0.000183660 0.000466250 ------------------------------------------------------------------- Cartesian Forces: Max 0.008280693 RMS 0.002527442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011232323 RMS 0.002084932 Search for a saddle point. Step number 3 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.06441 0.00291 0.00489 0.01025 0.01243 Eigenvalues --- 0.01370 0.01462 0.01902 0.02151 0.02208 Eigenvalues --- 0.02384 0.02881 0.03228 0.03456 0.04021 Eigenvalues --- 0.04206 0.04332 0.04581 0.05143 0.06202 Eigenvalues --- 0.07277 0.08083 0.08397 0.08789 0.08836 Eigenvalues --- 0.10328 0.10448 0.11012 0.11210 0.11410 Eigenvalues --- 0.12461 0.13043 0.16233 0.17337 0.18180 Eigenvalues --- 0.19362 0.21328 0.26578 0.29367 0.31461 Eigenvalues --- 0.31540 0.32221 0.32825 0.33360 0.34386 Eigenvalues --- 0.35194 0.35761 0.36039 0.36609 0.39403 Eigenvalues --- 0.39997 0.40213 0.42217 0.43713 0.45934 Eigenvalues --- 0.46803 0.50888 0.58680 0.67237 0.71526 Eigenvalues --- 1.17476 1.18715 2.510521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13397 -0.01708 -0.00164 0.44396 0.15498 R6 R7 R8 R9 R10 1 -0.04099 0.19487 -0.02189 0.00375 0.51037 R11 R12 R13 R14 R15 1 0.14164 -0.04878 0.18658 -0.00265 0.00332 R16 R17 R18 R19 R20 1 -0.00205 0.00246 0.11194 0.00079 -0.11597 R21 R22 R23 R24 R25 1 0.00089 -0.11172 -0.01549 -0.00021 -0.00074 R26 R27 R28 R29 R30 1 0.00200 0.00461 -0.01582 -0.01910 0.00608 R31 A1 A2 A3 A4 1 0.00349 0.07726 0.02270 -0.00825 0.05722 A5 A6 A7 A8 A9 1 0.01983 0.00994 0.00741 -0.01385 0.00652 A10 A11 A12 A13 A14 1 0.00607 -0.01287 0.00682 -0.01512 -0.03438 A15 A16 A17 A18 A19 1 0.01027 0.02176 -0.03590 0.01617 0.01826 A20 A21 A22 A23 A24 1 0.02418 0.01705 -0.00464 0.01078 -0.01748 A25 A26 A27 A28 A29 1 0.01159 -0.00422 0.00789 -0.01042 0.03057 A30 A31 A32 A33 A34 1 0.03137 -0.00302 0.01667 -0.00185 -0.00825 A35 A36 A37 D1 D2 1 0.02933 -0.02929 -0.00926 -0.00056 0.18480 D3 D4 D5 D6 D7 1 -0.19639 -0.01102 0.05062 0.04246 -0.15919 D8 D9 D10 D11 D12 1 -0.16735 -0.03675 -0.02378 0.15088 0.16385 D13 D14 D15 D16 D17 1 0.05055 0.06082 -0.05748 -0.06396 0.00869 D18 D19 D20 D21 D22 1 0.01666 -0.00411 0.00387 -0.11605 0.07558 D23 D24 D25 D26 D27 1 -0.13473 0.05690 0.10103 -0.00968 0.11443 D28 D29 D30 D31 D32 1 0.00371 -0.06333 -0.07239 -0.09042 0.04740 D33 D34 D35 D36 D37 1 0.03834 0.02031 -0.01661 0.03239 0.01556 D38 D39 D40 D41 D42 1 -0.04521 0.00379 -0.01304 -0.03861 0.01039 D43 D44 D45 D46 D47 1 -0.00643 0.11611 0.08379 0.09577 -0.07480 D48 D49 1 -0.10712 -0.09514 RFO step: Lambda0=3.424846393D-04 Lambda=-3.82594952D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.805 Iteration 1 RMS(Cart)= 0.03002540 RMS(Int)= 0.00025610 Iteration 2 RMS(Cart)= 0.00061413 RMS(Int)= 0.00004528 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00004528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66020 0.00630 0.00000 -0.00125 -0.00122 2.65899 R2 2.06301 -0.00047 0.00000 0.00201 0.00203 2.06504 R3 2.81308 0.00299 0.00000 0.00092 0.00091 2.81400 R4 3.94063 -0.00583 0.00000 0.09089 0.09095 4.03158 R5 4.88524 0.00548 0.00000 0.12733 0.12700 5.01224 R6 4.77728 0.01123 0.00000 0.14806 0.14817 4.92545 R7 4.62725 0.00390 0.00000 0.12753 0.12760 4.75484 R8 2.06464 0.00113 0.00000 -0.00016 -0.00013 2.06451 R9 2.81238 -0.00026 0.00000 0.00112 0.00112 2.81350 R10 4.12775 0.00223 0.00000 -0.01072 -0.01058 4.11717 R11 4.39803 0.00631 0.00000 0.08324 0.08316 4.48119 R12 4.72460 -0.00229 0.00000 0.12550 0.12564 4.85024 R13 4.60878 -0.00332 0.00000 -0.05529 -0.05537 4.55340 R14 2.30630 0.00031 0.00000 -0.00004 -0.00004 2.30627 R15 2.66465 0.00005 0.00000 -0.00090 -0.00089 2.66376 R16 2.30673 0.00015 0.00000 -0.00028 -0.00028 2.30645 R17 2.66194 -0.00025 0.00000 0.00021 0.00022 2.66216 R18 2.64066 -0.00283 0.00000 0.00139 0.00136 2.64202 R19 2.07966 0.00017 0.00000 0.00022 0.00022 2.07988 R20 2.63151 0.00359 0.00000 -0.00080 -0.00081 2.63070 R21 2.07967 0.00013 0.00000 0.00028 0.00028 2.07995 R22 2.62928 0.00264 0.00000 -0.00058 -0.00060 2.62868 R23 2.81504 0.00014 0.00000 0.00060 0.00062 2.81566 R24 2.08242 -0.00005 0.00000 0.00016 0.00016 2.08258 R25 2.12196 -0.00021 0.00000 -0.00053 -0.00053 2.12143 R26 2.12805 0.00015 0.00000 -0.00008 -0.00008 2.12797 R27 2.87830 -0.00151 0.00000 0.00001 -0.00001 2.87829 R28 2.81339 -0.00192 0.00000 0.00161 0.00164 2.81503 R29 2.08074 -0.00005 0.00000 0.00135 0.00131 2.08205 R30 2.12220 -0.00220 0.00000 -0.00137 -0.00139 2.12081 R31 2.12830 0.00010 0.00000 -0.00037 -0.00037 2.12794 A1 2.20557 0.00316 0.00000 -0.00375 -0.00382 2.20176 A2 1.86862 -0.00270 0.00000 0.00002 0.00003 1.86864 A3 2.10966 -0.00165 0.00000 -0.00008 -0.00005 2.10962 A4 2.20685 -0.00054 0.00000 0.00038 0.00036 2.20721 A5 1.86741 0.00052 0.00000 0.00012 0.00011 1.86753 A6 2.10341 -0.00080 0.00000 0.00096 0.00097 2.10438 A7 2.35385 -0.00015 0.00000 -0.00083 -0.00083 2.35302 A8 1.90254 0.00032 0.00000 -0.00008 -0.00008 1.90245 A9 2.02677 -0.00018 0.00000 0.00090 0.00090 2.02767 A10 2.35155 -0.00059 0.00000 0.00015 0.00015 2.35170 A11 1.90222 0.00095 0.00000 -0.00024 -0.00025 1.90197 A12 2.02941 -0.00036 0.00000 0.00008 0.00008 2.02950 A13 1.88393 0.00090 0.00000 0.00019 0.00020 1.88412 A14 2.09900 0.00075 0.00000 -0.00016 -0.00016 2.09884 A15 2.06356 -0.00123 0.00000 0.00051 0.00050 2.06406 A16 2.10722 0.00042 0.00000 0.00007 0.00008 2.10730 A17 2.09783 -0.00014 0.00000 0.00019 0.00019 2.09802 A18 2.06525 0.00027 0.00000 -0.00011 -0.00012 2.06513 A19 2.10782 -0.00010 0.00000 -0.00001 0.00000 2.10781 A20 2.09687 0.00106 0.00000 -0.00025 -0.00022 2.09665 A21 2.09800 -0.00074 0.00000 -0.00162 -0.00163 2.09637 A22 2.02909 -0.00040 0.00000 0.00097 0.00095 2.03004 A23 1.92081 -0.00004 0.00000 -0.00070 -0.00071 1.92010 A24 1.87693 0.00220 0.00000 -0.00065 -0.00064 1.87629 A25 1.98266 -0.00282 0.00000 0.00045 0.00045 1.98310 A26 1.85702 -0.00061 0.00000 0.00138 0.00137 1.85840 A27 1.91746 0.00075 0.00000 -0.00011 -0.00011 1.91735 A28 1.90426 0.00070 0.00000 -0.00030 -0.00030 1.90396 A29 2.09937 -0.00079 0.00000 -0.00089 -0.00087 2.09851 A30 2.09953 0.00015 0.00000 -0.00377 -0.00382 2.09571 A31 2.03187 0.00051 0.00000 -0.00010 -0.00017 2.03169 A32 1.98331 0.00286 0.00000 -0.00014 -0.00018 1.98314 A33 1.91290 -0.00007 0.00000 0.00344 0.00344 1.91634 A34 1.90193 -0.00063 0.00000 0.00087 0.00089 1.90283 A35 1.92413 -0.00457 0.00000 -0.00478 -0.00481 1.91931 A36 1.87682 0.00003 0.00000 0.00133 0.00135 1.87816 A37 1.86028 0.00244 0.00000 -0.00074 -0.00072 1.85955 D1 0.01742 -0.00079 0.00000 -0.00978 -0.00971 0.00771 D2 2.67629 -0.00268 0.00000 -0.00641 -0.00636 2.66993 D3 -2.65670 0.00259 0.00000 -0.00160 -0.00159 -2.65828 D4 0.00217 0.00070 0.00000 0.00177 0.00176 0.00393 D5 3.12895 -0.00060 0.00000 -0.00412 -0.00412 3.12483 D6 -0.00827 -0.00088 0.00000 -0.00112 -0.00112 -0.00939 D7 0.42384 0.00098 0.00000 0.00471 0.00471 0.42855 D8 -2.71338 0.00070 0.00000 0.00770 0.00771 -2.70567 D9 -3.12843 0.00045 0.00000 0.00028 0.00029 -3.12814 D10 0.00460 -0.00031 0.00000 -0.00187 -0.00186 0.00274 D11 -0.43517 -0.00125 0.00000 0.00324 0.00322 -0.43195 D12 2.69787 -0.00201 0.00000 0.00109 0.00107 2.69893 D13 -0.00979 -0.00026 0.00000 0.00116 0.00116 -0.00864 D14 3.12505 -0.00085 0.00000 -0.00054 -0.00055 3.12449 D15 0.01114 0.00070 0.00000 -0.00006 -0.00006 0.01108 D16 -3.12699 0.00048 0.00000 0.00232 0.00232 -3.12467 D17 -0.00100 -0.00029 0.00000 -0.00252 -0.00251 -0.00350 D18 -2.97610 -0.00047 0.00000 -0.00301 -0.00298 -2.97908 D19 2.96672 -0.00069 0.00000 0.00019 0.00018 2.96690 D20 -0.00838 -0.00087 0.00000 -0.00030 -0.00029 -0.00867 D21 0.57610 0.00052 0.00000 0.00088 0.00090 0.57700 D22 -2.91978 0.00020 0.00000 -0.01465 -0.01459 -2.93438 D23 -2.74022 0.00016 0.00000 0.00358 0.00358 -2.73664 D24 0.04708 -0.00017 0.00000 -0.01195 -0.01192 0.03516 D25 -0.57157 -0.00069 0.00000 0.00014 0.00012 -0.57145 D26 2.94637 -0.00037 0.00000 0.00266 0.00264 2.94901 D27 2.73751 -0.00088 0.00000 -0.00038 -0.00038 2.73713 D28 -0.02774 -0.00055 0.00000 0.00214 0.00215 -0.02559 D29 2.71777 -0.00013 0.00000 -0.00103 -0.00103 2.71674 D30 -1.54947 0.00035 0.00000 -0.00013 -0.00013 -1.54960 D31 0.55962 0.00099 0.00000 -0.00068 -0.00067 0.55895 D32 -0.78584 -0.00053 0.00000 -0.00399 -0.00400 -0.78984 D33 1.23010 -0.00005 0.00000 -0.00309 -0.00309 1.22701 D34 -2.94400 0.00059 0.00000 -0.00364 -0.00364 -2.94763 D35 -0.01600 -0.00028 0.00000 0.00129 0.00131 -0.01470 D36 2.14530 -0.00426 0.00000 -0.00243 -0.00249 2.14281 D37 -2.10832 -0.00173 0.00000 -0.00091 -0.00092 -2.10923 D38 -2.17598 0.00125 0.00000 0.00197 0.00200 -2.17399 D39 -0.01468 -0.00272 0.00000 -0.00176 -0.00180 -0.01648 D40 2.01489 -0.00019 0.00000 -0.00023 -0.00023 2.01466 D41 2.07766 0.00116 0.00000 0.00055 0.00057 2.07823 D42 -2.04422 -0.00281 0.00000 -0.00318 -0.00323 -2.04745 D43 -0.01465 -0.00028 0.00000 -0.00165 -0.00165 -0.01630 D44 -0.53821 -0.00046 0.00000 -0.00134 -0.00136 -0.53957 D45 -2.69341 0.00106 0.00000 -0.00208 -0.00205 -2.69546 D46 1.56828 0.00056 0.00000 0.00059 0.00059 1.56888 D47 2.94444 -0.00009 0.00000 0.01433 0.01430 2.95873 D48 0.78924 0.00143 0.00000 0.01359 0.01360 0.80284 D49 -1.23225 0.00093 0.00000 0.01626 0.01625 -1.21600 Item Value Threshold Converged? Maximum Force 0.011232 0.000450 NO RMS Force 0.002085 0.000300 NO Maximum Displacement 0.076424 0.001800 NO RMS Displacement 0.029961 0.001200 NO Predicted change in Energy=-1.841071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515981 -0.793572 -0.745696 2 6 0 0.586001 0.611069 -0.789757 3 1 0 1.030254 -1.442606 -0.032657 4 1 0 1.167633 1.253356 -0.124395 5 6 0 0.329309 1.015732 -2.199367 6 8 0 0.283077 2.080582 -2.793834 7 6 0 0.221408 -1.260026 -2.128835 8 8 0 0.073209 -2.351740 -2.654073 9 8 0 0.106983 -0.139833 -2.975391 10 6 0 -2.197538 -0.653317 -0.671344 11 6 0 -2.137557 0.743462 -0.680167 12 1 0 -2.795016 -1.187490 -1.425699 13 1 0 -2.685120 1.316457 -1.443910 14 6 0 -1.222317 1.370053 0.159298 15 6 0 -0.878306 0.763702 1.476127 16 1 0 -1.019179 2.447662 0.049683 17 1 0 0.136307 1.112579 1.806437 18 1 0 -1.613462 1.157549 2.232746 19 6 0 -1.330413 -1.345028 0.169839 20 6 0 -0.928139 -0.758605 1.478787 21 1 0 0.066949 -1.170962 1.793883 22 1 0 -1.210630 -2.435118 0.063735 23 1 0 -1.675188 -1.100053 2.249067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407075 0.000000 3 H 1.092770 2.233414 0.000000 4 H 2.236197 1.092490 2.701018 0.000000 5 C 2.328430 1.488840 3.351026 2.250503 0.000000 6 O 3.536930 2.503509 4.538196 2.931322 1.220424 7 C 1.489103 2.329604 2.254225 3.351151 2.279406 8 O 2.503166 3.537918 2.935009 4.538034 3.407669 9 O 2.359278 2.360150 3.348033 3.345763 1.409600 10 C 2.718158 3.059540 3.383716 3.906268 3.391981 11 C 3.067251 2.728975 3.902971 3.390155 2.909902 12 H 3.402980 3.882076 4.079012 4.832567 3.900532 13 H 3.897021 3.409651 4.838188 4.072935 3.122168 14 C 2.919241 2.178710 3.608597 2.409556 2.845415 15 C 3.050513 2.702169 3.284330 2.643349 3.876997 16 H 3.673546 2.579600 4.397856 2.497762 2.987820 17 H 3.207950 2.682155 3.272671 2.193527 4.011620 18 H 4.148797 3.777804 4.345353 3.646886 4.841291 19 C 2.133420 2.901686 2.371345 3.616408 3.733765 20 C 2.652363 3.052035 2.566636 3.318198 4.272969 21 H 2.606437 3.181233 2.082786 3.281556 4.560319 22 H 2.516155 3.638075 2.452740 4.392763 4.404703 23 H 3.723406 4.156364 3.555703 4.387879 5.318187 6 7 8 9 10 6 O 0.000000 7 C 3.406712 0.000000 8 O 4.439488 1.220523 0.000000 9 O 2.234774 1.408752 2.235379 0.000000 10 C 4.258241 2.888542 3.460079 3.298957 0.000000 11 C 3.480653 3.417209 4.285331 3.329598 1.398094 12 H 4.693266 3.098140 3.330329 3.452641 1.100624 13 H 3.349085 3.944020 4.746424 3.501722 2.171315 14 C 3.389992 3.773223 4.842023 3.724657 2.394796 15 C 4.616876 4.277919 5.260219 4.647922 2.891357 16 H 3.149001 4.475706 5.615858 4.136960 3.394772 17 H 4.703303 4.595961 5.648153 4.943204 3.834660 18 H 5.451179 5.313644 6.248277 5.636295 3.471905 19 C 4.808483 2.774757 3.310303 3.662114 1.392105 20 C 5.270988 3.819400 4.541069 4.614548 2.499104 21 H 5.627290 3.926768 4.602020 4.879631 3.387211 22 H 5.548730 2.870355 3.006937 4.029978 2.165443 23 H 6.275515 4.773750 5.353914 5.602956 3.000203 11 12 13 14 15 11 C 0.000000 12 H 2.171784 0.000000 13 H 1.100660 2.506424 0.000000 14 C 1.391036 3.395088 2.170930 0.000000 15 C 2.497143 3.987671 3.478035 1.489981 0.000000 16 H 2.165120 4.306353 2.507150 1.102053 2.211404 17 H 3.389676 4.932512 4.308918 2.150633 1.122613 18 H 2.988512 4.503277 3.832950 2.120693 1.126074 19 C 2.394949 2.171548 3.394542 2.717252 2.521414 20 C 2.894819 3.479255 3.991870 2.521662 1.523125 21 H 3.826981 4.307763 4.923864 3.284941 2.176557 22 H 3.393517 2.507044 4.303653 3.806389 3.512512 23 H 3.491811 3.842599 4.527423 3.267056 2.169341 16 17 18 19 20 16 H 0.000000 17 H 2.490738 0.000000 18 H 2.604482 1.801514 0.000000 19 C 3.807334 3.296901 3.255548 0.000000 20 C 3.511520 2.177551 2.170200 1.489651 0.000000 21 H 4.161291 2.284629 2.904883 2.149521 1.122285 22 H 4.886552 4.175812 4.215939 1.101773 2.211984 23 H 4.225389 2.893644 2.258505 2.121808 1.126055 21 22 23 21 H 0.000000 22 H 2.494737 0.000000 23 H 1.802015 2.602670 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -0.260822 -0.700524 -1.024610 2 6 0 -0.269900 0.706489 -1.034191 3 1 0 0.177237 -1.347575 -1.788530 4 1 0 0.152054 1.353263 -1.806961 5 6 0 -1.459682 1.139496 -0.250885 6 8 0 -1.947878 2.217742 0.046578 7 6 0 -1.447861 -1.139854 -0.240164 8 8 0 -1.922752 -2.221632 0.066288 9 8 0 -2.141110 -0.002090 0.217527 10 6 0 0.839962 -0.673849 1.460535 11 6 0 0.866944 0.723916 1.446654 12 1 0 0.346175 -1.210805 2.284687 13 1 0 0.391434 1.295074 2.258517 14 6 0 1.323092 1.363838 0.298869 15 6 0 2.385697 0.735566 -0.535511 16 1 0 1.189508 2.451514 0.182096 17 1 0 2.321899 1.116414 -1.589619 18 1 0 3.379752 1.077632 -0.131917 19 6 0 1.261319 -1.352626 0.320503 20 6 0 2.343981 -0.786984 -0.532113 21 1 0 2.241983 -1.166808 -1.583233 22 1 0 1.072764 -2.433495 0.220137 23 1 0 3.324727 -1.180177 -0.142835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2502230 0.8684218 0.6588439 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.4419382996 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.547316 Diff= 0.821D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.400241 Diff=-0.129D+02 RMSDP= 0.516D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.285472 Diff=-0.885D+00 RMSDP= 0.242D-02. It= 4 PL= 0.348D-02 DiagD=F ESCF= -1.423591 Diff=-0.138D+00 RMSDP= 0.316D-03. It= 5 PL= 0.152D-02 DiagD=F ESCF= -1.384480 Diff= 0.391D-01 RMSDP= 0.155D-03. It= 6 PL= 0.679D-03 DiagD=F ESCF= -1.385000 Diff=-0.521D-03 RMSDP= 0.186D-03. It= 7 PL= 0.124D-03 DiagD=F ESCF= -1.385460 Diff=-0.459D-03 RMSDP= 0.409D-04. It= 8 PL= 0.100D-03 DiagD=F ESCF= -1.385290 Diff= 0.169D-03 RMSDP= 0.307D-04. 3-point extrapolation. It= 9 PL= 0.705D-04 DiagD=F ESCF= -1.385305 Diff=-0.150D-04 RMSDP= 0.765D-04. It= 10 PL= 0.274D-03 DiagD=F ESCF= -1.385313 Diff=-0.716D-05 RMSDP= 0.357D-04. It= 11 PL= 0.796D-04 DiagD=F ESCF= -1.385298 Diff= 0.141D-04 RMSDP= 0.269D-04. It= 12 PL= 0.592D-04 DiagD=F ESCF= -1.385310 Diff=-0.115D-04 RMSDP= 0.785D-04. It= 13 PL= 0.554D-05 DiagD=F ESCF= -1.385366 Diff=-0.563D-04 RMSDP= 0.118D-05. It= 14 PL= 0.649D-05 DiagD=F ESCF= -1.385325 Diff= 0.413D-04 RMSDP= 0.819D-06. It= 15 PL= 0.299D-05 DiagD=F ESCF= -1.385325 Diff=-0.107D-07 RMSDP= 0.112D-05. It= 16 PL= 0.946D-06 DiagD=F ESCF= -1.385325 Diff=-0.146D-07 RMSDP= 0.266D-06. It= 17 PL= 0.769D-06 DiagD=F ESCF= -1.385325 Diff= 0.487D-08 RMSDP= 0.199D-06. 3-point extrapolation. It= 18 PL= 0.551D-06 DiagD=F ESCF= -1.385325 Diff=-0.610D-09 RMSDP= 0.504D-06. It= 19 PL= 0.217D-05 DiagD=F ESCF= -1.385325 Diff=-0.291D-09 RMSDP= 0.231D-06. It= 20 PL= 0.632D-06 DiagD=F ESCF= -1.385325 Diff= 0.555D-09 RMSDP= 0.173D-06. It= 21 PL= 0.461D-06 DiagD=F ESCF= -1.385325 Diff=-0.473D-09 RMSDP= 0.442D-06. It= 22 PL= 0.546D-07 DiagD=F ESCF= -1.385325 Diff=-0.185D-08 RMSDP= 0.260D-07. Energy= -0.050910748649 NIter= 23. Dipole moment= 2.275734 0.005463 -0.758649 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001128983 0.000016880 -0.002967408 2 6 -0.000450439 0.001075003 -0.001458172 3 1 0.002241480 -0.000483291 -0.001355517 4 1 0.000026823 -0.000013929 -0.000102665 5 6 0.000308242 -0.000125361 0.000072172 6 8 -0.000031179 0.000091515 -0.000048848 7 6 0.000937836 0.000256664 -0.001136431 8 8 -0.000016334 -0.000079210 -0.000043287 9 8 -0.000052204 -0.000071090 0.000038655 10 6 -0.000424176 0.000822978 -0.000452586 11 6 -0.000176860 -0.000587138 -0.000283607 12 1 -0.000072647 -0.000057487 0.000048538 13 1 -0.000048447 0.000054945 0.000033335 14 6 0.001457462 -0.000304446 0.000323518 15 6 -0.000881569 0.000252131 0.000848622 16 1 -0.000036482 0.000014876 -0.000041257 17 1 -0.000211968 0.000102246 0.000386247 18 1 -0.000028989 -0.000029298 0.000047985 19 6 0.000991162 -0.000153470 0.000562230 20 6 -0.002878954 0.000482504 0.003198420 21 1 -0.000341155 -0.000293449 0.001498290 22 1 -0.001492223 -0.001015704 0.000708030 23 1 0.000051639 0.000044132 0.000123734 ------------------------------------------------------------------- Cartesian Forces: Max 0.003198420 RMS 0.000892679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004084556 RMS 0.000671123 Search for a saddle point. Step number 4 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.06489 0.00292 0.00509 0.01024 0.01258 Eigenvalues --- 0.01362 0.01465 0.01765 0.01987 0.02208 Eigenvalues --- 0.02389 0.02874 0.03242 0.03458 0.04001 Eigenvalues --- 0.04209 0.04332 0.04581 0.05141 0.06127 Eigenvalues --- 0.07281 0.08081 0.08396 0.08785 0.08835 Eigenvalues --- 0.10323 0.10446 0.11012 0.11208 0.11399 Eigenvalues --- 0.12461 0.13041 0.16218 0.17337 0.18172 Eigenvalues --- 0.19349 0.21267 0.26519 0.29365 0.31461 Eigenvalues --- 0.31539 0.32221 0.32823 0.33360 0.34373 Eigenvalues --- 0.35194 0.35760 0.36034 0.36608 0.39382 Eigenvalues --- 0.39994 0.40210 0.42216 0.43695 0.45913 Eigenvalues --- 0.46776 0.50885 0.58680 0.67225 0.71522 Eigenvalues --- 1.17476 1.18713 2.506651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13388 -0.01730 -0.00116 0.44555 0.16435 R6 R7 R8 R9 R10 1 -0.03035 0.19811 -0.02181 0.00348 0.51175 R11 R12 R13 R14 R15 1 0.14101 -0.03971 0.18612 -0.00261 0.00331 R16 R17 R18 R19 R20 1 -0.00203 0.00229 0.11207 0.00077 -0.11618 R21 R22 R23 R24 R25 1 0.00089 -0.11167 -0.01541 -0.00015 -0.00074 R26 R27 R28 R29 R30 1 0.00198 0.00469 -0.01613 -0.01895 0.00630 R31 A1 A2 A3 A4 1 0.00352 0.07829 0.02232 -0.00814 0.05658 A5 A6 A7 A8 A9 1 0.02005 0.00925 0.00743 -0.01381 0.00648 A10 A11 A12 A13 A14 1 0.00598 -0.01272 0.00679 -0.01519 -0.03406 A15 A16 A17 A18 A19 1 0.00997 0.02183 -0.03576 0.01620 0.01816 A20 A21 A22 A23 A24 1 0.02431 0.01690 -0.00461 0.01090 -0.01713 A25 A26 A27 A28 A29 1 0.01105 -0.00461 0.00812 -0.01017 0.03086 A30 A31 A32 A33 A34 1 0.03235 -0.00210 0.01697 -0.00147 -0.00860 A35 A36 A37 D1 D2 1 0.02882 -0.02951 -0.00882 -0.00149 0.18282 D3 D4 D5 D6 D7 1 -0.19420 -0.00989 0.04994 0.04133 -0.15827 D8 D9 D10 D11 D12 1 -0.16688 -0.03691 -0.02456 0.14970 0.16206 D13 D14 D15 D16 D17 1 0.05058 0.06038 -0.05687 -0.06370 0.00845 D18 D19 D20 D21 D22 1 0.01602 -0.00398 0.00359 -0.11586 0.07353 D23 D24 D25 D26 D27 1 -0.13406 0.05533 0.10075 -0.00902 0.11370 D28 D29 D30 D31 D32 1 0.00394 -0.06252 -0.07178 -0.08960 0.04745 D33 D34 D35 D36 D37 1 0.03819 0.02037 -0.01749 0.03139 0.01503 D38 D39 D40 D41 D42 1 -0.04603 0.00285 -0.01351 -0.03923 0.00965 D43 D44 D45 D46 D47 1 -0.00671 0.11643 0.08399 0.09567 -0.07302 D48 D49 1 -0.10546 -0.09378 RFO step: Lambda0=2.547107819D-06 Lambda=-1.00128378D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02178032 RMS(Int)= 0.00018619 Iteration 2 RMS(Cart)= 0.00034578 RMS(Int)= 0.00003221 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65899 0.00155 0.00000 0.00121 0.00123 2.66022 R2 2.06504 -0.00026 0.00000 0.00148 0.00148 2.06652 R3 2.81400 0.00096 0.00000 0.00115 0.00115 2.81515 R4 4.03158 -0.00092 0.00000 0.03494 0.03497 4.06655 R5 5.01224 0.00256 0.00000 0.09226 0.09212 5.10435 R6 4.92545 0.00408 0.00000 0.12946 0.12951 5.05496 R7 4.75484 0.00143 0.00000 0.07436 0.07438 4.82923 R8 2.06451 0.00044 0.00000 0.00037 0.00039 2.06489 R9 2.81350 -0.00015 0.00000 -0.00024 -0.00025 2.81325 R10 4.11717 0.00141 0.00000 -0.00914 -0.00908 4.10809 R11 4.48119 0.00155 0.00000 0.03914 0.03911 4.52030 R12 4.85024 0.00033 0.00000 0.11813 0.11819 4.96843 R13 4.55340 -0.00117 0.00000 -0.02090 -0.02093 4.53247 R14 2.30627 0.00010 0.00000 0.00013 0.00013 2.30640 R15 2.66376 -0.00010 0.00000 -0.00057 -0.00058 2.66318 R16 2.30645 0.00009 0.00000 -0.00012 -0.00012 2.30633 R17 2.66216 -0.00007 0.00000 0.00002 0.00002 2.66218 R18 2.64202 -0.00051 0.00000 -0.00046 -0.00047 2.64154 R19 2.07988 0.00003 0.00000 -0.00002 -0.00002 2.07986 R20 2.63070 0.00047 0.00000 0.00135 0.00136 2.63206 R21 2.07995 0.00003 0.00000 0.00000 0.00000 2.07994 R22 2.62868 0.00052 0.00000 0.00144 0.00142 2.63010 R23 2.81566 0.00003 0.00000 0.00043 0.00043 2.81609 R24 2.08258 0.00001 0.00000 0.00028 0.00028 2.08286 R25 2.12143 -0.00005 0.00000 -0.00026 -0.00026 2.12117 R26 2.12797 0.00004 0.00000 0.00010 0.00010 2.12807 R27 2.87829 -0.00041 0.00000 -0.00046 -0.00047 2.87782 R28 2.81503 -0.00088 0.00000 0.00186 0.00188 2.81692 R29 2.08205 0.00000 0.00000 0.00139 0.00137 2.08342 R30 2.12081 -0.00048 0.00000 -0.00029 -0.00029 2.12052 R31 2.12794 0.00004 0.00000 -0.00017 -0.00017 2.12777 A1 2.20176 0.00101 0.00000 -0.00236 -0.00245 2.19930 A2 1.86864 -0.00095 0.00000 -0.00134 -0.00136 1.86728 A3 2.10962 -0.00048 0.00000 -0.00439 -0.00443 2.10519 A4 2.20721 -0.00027 0.00000 -0.00280 -0.00282 2.20439 A5 1.86753 0.00034 0.00000 0.00073 0.00074 1.86827 A6 2.10438 -0.00033 0.00000 0.00081 0.00081 2.10518 A7 2.35302 -0.00003 0.00000 -0.00029 -0.00028 2.35274 A8 1.90245 0.00006 0.00000 -0.00002 -0.00003 1.90243 A9 2.02767 -0.00004 0.00000 0.00031 0.00031 2.02798 A10 2.35170 -0.00017 0.00000 0.00006 0.00006 2.35176 A11 1.90197 0.00036 0.00000 0.00047 0.00049 1.90245 A12 2.02950 -0.00018 0.00000 -0.00055 -0.00056 2.02894 A13 1.88412 0.00019 0.00000 0.00017 0.00017 1.88429 A14 2.09884 0.00024 0.00000 0.00064 0.00063 2.09947 A15 2.06406 -0.00036 0.00000 -0.00011 -0.00009 2.06397 A16 2.10730 0.00011 0.00000 -0.00021 -0.00023 2.10707 A17 2.09802 -0.00003 0.00000 0.00115 0.00115 2.09917 A18 2.06513 0.00009 0.00000 -0.00083 -0.00083 2.06430 A19 2.10781 -0.00005 0.00000 -0.00031 -0.00031 2.10751 A20 2.09665 0.00028 0.00000 -0.00149 -0.00152 2.09513 A21 2.09637 -0.00020 0.00000 -0.00113 -0.00114 2.09523 A22 2.03004 -0.00012 0.00000 -0.00035 -0.00037 2.02968 A23 1.92010 0.00005 0.00000 0.00053 0.00053 1.92063 A24 1.87629 0.00070 0.00000 -0.00091 -0.00091 1.87538 A25 1.98310 -0.00096 0.00000 -0.00043 -0.00043 1.98267 A26 1.85840 -0.00025 0.00000 -0.00025 -0.00025 1.85814 A27 1.91735 0.00028 0.00000 0.00104 0.00104 1.91839 A28 1.90396 0.00024 0.00000 -0.00002 -0.00002 1.90394 A29 2.09851 -0.00017 0.00000 -0.00339 -0.00346 2.09505 A30 2.09571 0.00008 0.00000 -0.00329 -0.00346 2.09225 A31 2.03169 0.00005 0.00000 -0.00293 -0.00310 2.02859 A32 1.98314 0.00099 0.00000 -0.00022 -0.00021 1.98293 A33 1.91634 -0.00005 0.00000 0.00370 0.00370 1.92004 A34 1.90283 -0.00028 0.00000 0.00070 0.00071 1.90353 A35 1.91931 -0.00129 0.00000 -0.00278 -0.00281 1.91650 A36 1.87816 -0.00012 0.00000 -0.00048 -0.00048 1.87769 A37 1.85955 0.00076 0.00000 -0.00104 -0.00104 1.85852 D1 0.00771 -0.00021 0.00000 -0.01568 -0.01566 -0.00795 D2 2.66993 -0.00083 0.00000 -0.01796 -0.01794 2.65198 D3 -2.65828 0.00093 0.00000 0.00284 0.00284 -2.65544 D4 0.00393 0.00031 0.00000 0.00056 0.00056 0.00449 D5 3.12483 -0.00022 0.00000 -0.00214 -0.00213 3.12270 D6 -0.00939 -0.00036 0.00000 -0.00020 -0.00019 -0.00958 D7 0.42855 0.00034 0.00000 0.01459 0.01458 0.44313 D8 -2.70567 0.00020 0.00000 0.01653 0.01652 -2.68915 D9 -3.12814 0.00014 0.00000 -0.00025 -0.00024 -3.12839 D10 0.00274 -0.00017 0.00000 -0.00076 -0.00075 0.00199 D11 -0.43195 -0.00043 0.00000 -0.00356 -0.00357 -0.43552 D12 2.69893 -0.00074 0.00000 -0.00406 -0.00408 2.69486 D13 -0.00864 -0.00006 0.00000 0.00063 0.00062 -0.00801 D14 3.12449 -0.00031 0.00000 0.00022 0.00022 3.12471 D15 0.01108 0.00026 0.00000 -0.00027 -0.00027 0.01081 D16 -3.12467 0.00015 0.00000 0.00127 0.00126 -3.12341 D17 -0.00350 -0.00009 0.00000 -0.00059 -0.00059 -0.00409 D18 -2.97908 -0.00018 0.00000 -0.00063 -0.00063 -2.97970 D19 2.96690 -0.00016 0.00000 0.00148 0.00147 2.96837 D20 -0.00867 -0.00026 0.00000 0.00144 0.00143 -0.00724 D21 0.57700 0.00006 0.00000 0.00636 0.00636 0.58337 D22 -2.93438 -0.00007 0.00000 -0.02410 -0.02407 -2.95845 D23 -2.73664 0.00000 0.00000 0.00853 0.00852 -2.72812 D24 0.03516 -0.00013 0.00000 -0.02193 -0.02191 0.01325 D25 -0.57145 -0.00017 0.00000 -0.00624 -0.00625 -0.57770 D26 2.94901 -0.00001 0.00000 0.00286 0.00285 2.95186 D27 2.73713 -0.00027 0.00000 -0.00642 -0.00643 2.73070 D28 -0.02559 -0.00010 0.00000 0.00267 0.00267 -0.02292 D29 2.71674 0.00002 0.00000 0.00374 0.00374 2.72048 D30 -1.54960 0.00013 0.00000 0.00322 0.00322 -1.54638 D31 0.55895 0.00031 0.00000 0.00228 0.00229 0.56124 D32 -0.78984 -0.00016 0.00000 -0.00517 -0.00517 -0.79501 D33 1.22701 -0.00005 0.00000 -0.00569 -0.00570 1.22131 D34 -2.94763 0.00013 0.00000 -0.00663 -0.00663 -2.95426 D35 -0.01470 -0.00022 0.00000 0.00540 0.00541 -0.00929 D36 2.14281 -0.00123 0.00000 0.00443 0.00441 2.14722 D37 -2.10923 -0.00051 0.00000 0.00566 0.00565 -2.10358 D38 -2.17399 0.00020 0.00000 0.00422 0.00423 -2.16975 D39 -0.01648 -0.00081 0.00000 0.00324 0.00323 -0.01325 D40 2.01466 -0.00009 0.00000 0.00447 0.00447 2.01914 D41 2.07823 0.00021 0.00000 0.00395 0.00396 2.08219 D42 -2.04745 -0.00081 0.00000 0.00297 0.00296 -2.04449 D43 -0.01630 -0.00009 0.00000 0.00420 0.00420 -0.01210 D44 -0.53957 0.00000 0.00000 -0.00976 -0.00976 -0.54933 D45 -2.69546 0.00034 0.00000 -0.01232 -0.01230 -2.70776 D46 1.56888 0.00019 0.00000 -0.00935 -0.00933 1.55954 D47 2.95873 0.00012 0.00000 0.01970 0.01967 2.97840 D48 0.80284 0.00046 0.00000 0.01713 0.01713 0.81997 D49 -1.21600 0.00031 0.00000 0.02011 0.02010 -1.19591 Item Value Threshold Converged? Maximum Force 0.004085 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.078426 0.001800 NO RMS Displacement 0.021909 0.001200 NO Predicted change in Energy=-5.255320D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518586 -0.795191 -0.769348 2 6 0 0.583983 0.610539 -0.805942 3 1 0 1.049708 -1.445517 -0.068743 4 1 0 1.167087 1.248658 -0.137529 5 6 0 0.324251 1.022967 -2.212604 6 8 0 0.273793 2.091522 -2.800184 7 6 0 0.224354 -1.253446 -2.155954 8 8 0 0.080907 -2.342034 -2.688794 9 8 0 0.105580 -0.128349 -2.995397 10 6 0 -2.185042 -0.660062 -0.663312 11 6 0 -2.121323 0.736238 -0.679259 12 1 0 -2.778880 -1.197336 -1.418326 13 1 0 -2.661564 1.307585 -1.449422 14 6 0 -1.209539 1.364300 0.164103 15 6 0 -0.884210 0.765626 1.489422 16 1 0 -1.004929 2.441476 0.051504 17 1 0 0.127630 1.112094 1.830134 18 1 0 -1.626948 1.168900 2.233651 19 6 0 -1.326422 -1.349637 0.189462 20 6 0 -0.942836 -0.756070 1.501929 21 1 0 0.043058 -1.175586 1.835384 22 1 0 -1.228184 -2.444293 0.102389 23 1 0 -1.704811 -1.088531 2.261311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407726 0.000000 3 H 1.093555 2.233322 0.000000 4 H 2.235411 1.092694 2.697608 0.000000 5 C 2.329475 1.488709 3.349006 2.251054 0.000000 6 O 3.537984 2.503304 4.535798 2.932256 1.220494 7 C 1.489713 2.329443 2.252676 3.350120 2.279309 8 O 2.503709 3.537783 2.933767 4.536718 3.407229 9 O 2.360200 2.359775 3.345387 3.345199 1.409295 10 C 2.709079 3.049963 3.381428 3.893125 3.395504 11 C 3.053278 2.711186 3.897207 3.371896 2.900722 12 H 3.384697 3.866817 4.067069 4.816013 3.897441 13 H 3.872663 3.381348 4.822798 4.047604 3.094922 14 C 2.919100 2.173905 3.612961 2.398479 2.849167 15 C 3.083185 2.729165 3.325217 2.662350 3.902768 16 H 3.670273 2.571417 4.398262 2.485197 2.984136 17 H 3.247751 2.721895 3.316223 2.229533 4.048498 18 H 4.180786 3.799882 4.393254 3.665444 4.857742 19 C 2.151925 2.912519 2.392040 3.616026 3.758177 20 C 2.701108 3.086270 2.629178 3.340439 4.309088 21 H 2.674969 3.234107 2.170693 3.321564 4.615074 22 H 2.555517 3.666199 2.493116 4.408261 4.448723 23 H 3.770204 4.187297 3.625461 4.411879 5.347096 6 7 8 9 10 6 O 0.000000 7 C 3.406801 0.000000 8 O 4.439148 1.220459 0.000000 9 O 2.234778 1.408764 2.234953 0.000000 10 C 4.264189 2.895733 3.473634 3.311841 0.000000 11 C 3.474434 3.411989 4.285301 3.327326 1.397845 12 H 4.695203 3.093001 3.332086 3.456876 1.100615 13 H 3.324971 3.922574 4.730424 3.479803 2.171792 14 C 3.393541 3.780384 4.851926 3.733628 2.394633 15 C 4.636776 4.312114 5.295894 4.678940 2.891196 16 H 3.144793 4.476210 5.618740 4.137733 3.394579 17 H 4.735028 4.636166 5.688049 4.982463 3.834875 18 H 5.459262 5.344502 6.282825 5.659280 3.471162 19 C 4.831175 2.813385 3.354070 3.699392 1.392826 20 C 5.300674 3.871669 4.596248 4.660381 2.498111 21 H 5.675890 3.996212 4.672282 4.943385 3.387281 22 H 5.590571 2.937362 3.084620 4.091308 2.164568 23 H 6.296534 4.822976 5.409584 5.642025 2.994599 11 12 13 14 15 11 C 0.000000 12 H 2.171938 0.000000 13 H 1.100659 2.507860 0.000000 14 C 1.391787 3.395423 2.171418 0.000000 15 C 2.496896 3.987229 3.476998 1.490208 0.000000 16 H 2.165221 4.306769 2.506576 1.102203 2.211483 17 H 3.390592 4.932927 4.309676 2.151113 1.122473 18 H 2.986076 4.501440 3.828145 2.120245 1.126128 19 C 2.395291 2.172053 3.395494 2.716572 2.521862 20 C 2.893682 3.477595 3.990385 2.521285 1.522876 21 H 3.829235 4.307022 4.926568 3.288343 2.178949 22 H 3.394768 2.504423 4.305727 3.809139 3.513653 23 H 3.485716 3.834735 4.519545 3.264959 2.169584 16 17 18 19 20 16 H 0.000000 17 H 2.492684 0.000000 18 H 2.601562 1.801276 0.000000 19 C 3.807221 3.296391 3.257615 0.000000 20 C 3.511679 2.177993 2.170008 1.490647 0.000000 21 H 4.166971 2.289249 2.905882 2.148215 1.122129 22 H 4.891132 4.179859 4.213841 1.102499 2.211387 23 H 4.223036 2.895946 2.258943 2.122242 1.125965 21 22 23 21 H 0.000000 22 H 2.495785 0.000000 23 H 1.801121 2.593494 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 0.272008 0.703161 -1.021189 2 6 0 0.278116 -0.704539 -1.027273 3 1 0 -0.153686 1.347614 -1.795351 4 1 0 -0.146212 -1.349979 -1.800147 5 6 0 1.468439 -1.139103 -0.245902 6 8 0 1.954058 -2.218276 0.052703 7 6 0 1.463216 1.140194 -0.240631 8 8 0 1.943534 2.220852 0.061020 9 8 0 2.154430 0.001386 0.217578 10 6 0 -0.844750 0.681068 1.446901 11 6 0 -0.858046 -0.716657 1.434336 12 1 0 -0.347977 1.224170 2.265198 13 1 0 -0.368398 -1.283488 2.240808 14 6 0 -1.320848 -1.361342 0.290978 15 6 0 -2.404301 -0.745338 -0.525961 16 1 0 -1.179923 -2.448331 0.175016 17 1 0 -2.353497 -1.124690 -1.581165 18 1 0 -3.387137 -1.100274 -0.106177 19 6 0 -1.287173 1.354946 0.311069 20 6 0 -2.381243 0.777354 -0.520452 21 1 0 -2.304943 1.164022 -1.571089 22 1 0 -1.128957 2.442318 0.221105 23 1 0 -3.357952 1.158477 -0.109865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2558846 0.8591147 0.6519318 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.6450435916 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 204.826667 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.127D+00 DiagD=T ESCF= 32.222334 Diff=-0.173D+03 RMSDP= 0.348D-01. It= 3 PL= 0.476D-01 DiagD=T ESCF= 5.059395 Diff=-0.272D+02 RMSDP= 0.217D-01. It= 4 PL= 0.283D-01 DiagD=F ESCF= -3.062521 Diff=-0.812D+01 RMSDP= 0.466D-02. It= 5 PL= 0.135D-01 DiagD=F ESCF= -1.252709 Diff= 0.181D+01 RMSDP= 0.225D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.351733 Diff=-0.990D-01 RMSDP= 0.359D-02. It= 7 PL= 0.333D-02 DiagD=F ESCF= -1.502656 Diff=-0.151D+00 RMSDP= 0.349D-03. It= 8 PL= 0.100D-02 DiagD=F ESCF= -1.400593 Diff= 0.102D+00 RMSDP= 0.215D-03. It= 9 PL= 0.542D-03 DiagD=F ESCF= -1.401497 Diff=-0.904D-03 RMSDP= 0.234D-03. It= 10 PL= 0.790D-04 DiagD=F ESCF= -1.402203 Diff=-0.706D-03 RMSDP= 0.215D-04. It= 11 PL= 0.458D-04 DiagD=F ESCF= -1.401826 Diff= 0.377D-03 RMSDP= 0.146D-04. It= 12 PL= 0.285D-04 DiagD=F ESCF= -1.401830 Diff=-0.361D-05 RMSDP= 0.250D-04. It= 13 PL= 0.780D-05 DiagD=F ESCF= -1.401837 Diff=-0.667D-05 RMSDP= 0.379D-05. It= 14 PL= 0.625D-05 DiagD=F ESCF= -1.401833 Diff= 0.348D-05 RMSDP= 0.254D-05. It= 15 PL= 0.436D-05 DiagD=F ESCF= -1.401833 Diff=-0.101D-06 RMSDP= 0.498D-05. It= 16 PL= 0.107D-05 DiagD=F ESCF= -1.401833 Diff=-0.248D-06 RMSDP= 0.666D-06. It= 17 PL= 0.977D-06 DiagD=F ESCF= -1.401833 Diff= 0.135D-06 RMSDP= 0.433D-06. It= 18 PL= 0.708D-06 DiagD=F ESCF= -1.401833 Diff=-0.300D-08 RMSDP= 0.101D-05. It= 19 PL= 0.190D-06 DiagD=F ESCF= -1.401833 Diff=-0.989D-08 RMSDP= 0.880D-07. Energy= -0.051517433274 NIter= 20. Dipole moment= -2.298539 -0.003376 -0.758125 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001315752 0.000012798 -0.001298214 2 6 -0.000068066 -0.000035911 0.000123267 3 1 0.000203087 -0.000067959 -0.000648823 4 1 0.000106659 -0.000019097 -0.000128749 5 6 -0.000038171 -0.000014580 0.000089951 6 8 -0.000007161 -0.000003712 -0.000000514 7 6 0.000168908 0.000128073 -0.000005391 8 8 -0.000018229 -0.000068936 -0.000048227 9 8 -0.000003098 0.000014036 -0.000004279 10 6 0.000175224 -0.000098125 0.000121670 11 6 -0.000042831 0.000037893 0.000096524 12 1 0.000025861 -0.000003999 -0.000021260 13 1 0.000005585 0.000001815 -0.000003826 14 6 -0.000028309 -0.000064232 -0.000151724 15 6 0.000008060 -0.000000682 0.000001162 16 1 -0.000033194 0.000007078 0.000017969 17 1 -0.000034145 0.000009708 0.000093685 18 1 0.000003936 0.000009665 -0.000003451 19 6 -0.001089691 0.000159314 0.000476974 20 6 -0.000814542 -0.000070800 0.000493156 21 1 0.000110219 0.000076846 0.000802277 22 1 0.000097480 -0.000010708 0.000010018 23 1 -0.000043335 0.000001516 -0.000012195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315752 RMS 0.000321442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001319704 RMS 0.000221640 Search for a saddle point. Step number 5 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.06544 0.00299 0.00511 0.01019 0.01169 Eigenvalues --- 0.01303 0.01467 0.01583 0.01955 0.02212 Eigenvalues --- 0.02398 0.02875 0.03250 0.03461 0.03985 Eigenvalues --- 0.04212 0.04332 0.04581 0.05140 0.06098 Eigenvalues --- 0.07284 0.08081 0.08395 0.08782 0.08835 Eigenvalues --- 0.10315 0.10444 0.11012 0.11208 0.11402 Eigenvalues --- 0.12463 0.13041 0.16219 0.17336 0.18173 Eigenvalues --- 0.19347 0.21257 0.26511 0.29363 0.31461 Eigenvalues --- 0.31539 0.32219 0.32821 0.33360 0.34369 Eigenvalues --- 0.35191 0.35756 0.36033 0.36608 0.39376 Eigenvalues --- 0.39994 0.40210 0.42214 0.43695 0.45907 Eigenvalues --- 0.46774 0.50884 0.58678 0.67225 0.71518 Eigenvalues --- 1.17475 1.18713 2.501051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13393 -0.01778 -0.00147 0.45069 0.17717 R6 R7 R8 R9 R10 1 -0.01263 0.20586 -0.02192 0.00359 0.50790 R11 R12 R13 R14 R15 1 0.14511 -0.02258 0.18405 -0.00259 0.00339 R16 R17 R18 R19 R20 1 -0.00199 0.00242 0.11193 0.00077 -0.11645 R21 R22 R23 R24 R25 1 0.00088 -0.11118 -0.01518 -0.00010 -0.00075 R26 R27 R28 R29 R30 1 0.00196 0.00471 -0.01635 -0.01889 0.00666 R31 A1 A2 A3 A4 1 0.00354 0.08020 0.02270 -0.00743 0.05650 A5 A6 A7 A8 A9 1 0.01979 0.00940 0.00732 -0.01375 0.00653 A10 A11 A12 A13 A14 1 0.00619 -0.01293 0.00680 -0.01517 -0.03377 A15 A16 A17 A18 A19 1 0.00961 0.02197 -0.03550 0.01611 0.01798 A20 A21 A22 A23 A24 1 0.02445 0.01679 -0.00439 0.01101 -0.01707 A25 A26 A27 A28 A29 1 0.01086 -0.00477 0.00807 -0.00997 0.03185 A30 A31 A32 A33 A34 1 0.03419 -0.00057 0.01680 -0.00192 -0.00828 A35 A36 A37 D1 D2 1 0.02960 -0.02993 -0.00891 -0.00250 0.17996 D3 D4 D5 D6 D7 1 -0.19261 -0.01014 0.05004 0.04154 -0.15692 D8 D9 D10 D11 D12 1 -0.16543 -0.03675 -0.02434 0.14863 0.16104 D13 D14 D15 D16 D17 1 0.05049 0.06034 -0.05697 -0.06373 0.00861 D18 D19 D20 D21 D22 1 0.01634 -0.00362 0.00411 -0.11469 0.07122 D23 D24 D25 D26 D27 1 -0.13260 0.05331 0.09922 -0.00831 0.11228 D28 D29 D30 D31 D32 1 0.00475 -0.06121 -0.07058 -0.08820 0.04668 D33 D34 D35 D36 D37 1 0.03731 0.01970 -0.01769 0.03187 0.01524 D38 D39 D40 D41 D42 1 -0.04623 0.00332 -0.01330 -0.03931 0.01024 D43 D44 D45 D46 D47 1 -0.00639 0.11516 0.08287 0.09442 -0.07159 D48 D49 1 -0.10389 -0.09234 RFO step: Lambda0=5.169244273D-06 Lambda=-1.14317404D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00995188 RMS(Int)= 0.00004378 Iteration 2 RMS(Cart)= 0.00008962 RMS(Int)= 0.00001003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66022 -0.00006 0.00000 0.00162 0.00163 2.66185 R2 2.06652 -0.00014 0.00000 -0.00121 -0.00121 2.06531 R3 2.81515 0.00001 0.00000 -0.00126 -0.00126 2.81389 R4 4.06655 0.00132 0.00000 0.02015 0.02016 4.08671 R5 5.10435 0.00080 0.00000 0.03560 0.03559 5.13994 R6 5.05496 0.00004 0.00000 0.05514 0.05515 5.11010 R7 4.82923 -0.00015 0.00000 0.01543 0.01543 4.84465 R8 2.06489 -0.00002 0.00000 0.00103 0.00103 2.06592 R9 2.81325 -0.00008 0.00000 0.00144 0.00145 2.81470 R10 4.10809 -0.00002 0.00000 -0.02864 -0.02864 4.07945 R11 4.52030 -0.00073 0.00000 0.01086 0.01085 4.53115 R12 4.96843 0.00127 0.00000 0.04261 0.04261 5.01104 R13 4.53247 -0.00004 0.00000 -0.00918 -0.00918 4.52329 R14 2.30640 0.00000 0.00000 0.00000 0.00000 2.30640 R15 2.66318 -0.00002 0.00000 -0.00094 -0.00094 2.66224 R16 2.30633 0.00008 0.00000 0.00011 0.00011 2.30644 R17 2.66218 0.00000 0.00000 0.00062 0.00061 2.66279 R18 2.64154 -0.00005 0.00000 -0.00148 -0.00148 2.64007 R19 2.07986 0.00000 0.00000 -0.00004 -0.00004 2.07983 R20 2.63206 -0.00025 0.00000 0.00038 0.00039 2.63245 R21 2.07994 0.00000 0.00000 -0.00014 -0.00014 2.07980 R22 2.63010 -0.00009 0.00000 0.00307 0.00307 2.63316 R23 2.81609 0.00006 0.00000 0.00092 0.00092 2.81701 R24 2.08286 0.00000 0.00000 0.00024 0.00024 2.08310 R25 2.12117 0.00000 0.00000 -0.00008 -0.00008 2.12109 R26 2.12807 0.00000 0.00000 -0.00020 -0.00020 2.12787 R27 2.87782 0.00006 0.00000 0.00004 0.00004 2.87786 R28 2.81692 -0.00007 0.00000 -0.00041 -0.00041 2.81651 R29 2.08342 0.00010 0.00000 -0.00018 -0.00018 2.08324 R30 2.12052 0.00030 0.00000 0.00038 0.00038 2.12090 R31 2.12777 0.00002 0.00000 0.00025 0.00025 2.12802 A1 2.19930 -0.00017 0.00000 0.00350 0.00349 2.20280 A2 1.86728 -0.00003 0.00000 0.00023 0.00024 1.86752 A3 2.10519 0.00016 0.00000 -0.00242 -0.00242 2.10277 A4 2.20439 0.00001 0.00000 -0.00397 -0.00401 2.20038 A5 1.86827 0.00004 0.00000 -0.00092 -0.00095 1.86732 A6 2.10518 -0.00006 0.00000 -0.00218 -0.00223 2.10295 A7 2.35274 0.00000 0.00000 -0.00087 -0.00087 2.35186 A8 1.90243 0.00000 0.00000 0.00031 0.00032 1.90275 A9 2.02798 -0.00001 0.00000 0.00057 0.00056 2.02854 A10 2.35176 0.00002 0.00000 0.00046 0.00047 2.35222 A11 1.90245 0.00000 0.00000 0.00039 0.00039 1.90284 A12 2.02894 -0.00002 0.00000 -0.00086 -0.00086 2.02809 A13 1.88429 -0.00002 0.00000 0.00002 0.00002 1.88431 A14 2.09947 0.00000 0.00000 0.00082 0.00083 2.10029 A15 2.06397 0.00002 0.00000 -0.00071 -0.00072 2.06325 A16 2.10707 -0.00001 0.00000 0.00002 0.00003 2.10709 A17 2.09917 0.00002 0.00000 0.00129 0.00130 2.10047 A18 2.06430 -0.00002 0.00000 -0.00109 -0.00110 2.06320 A19 2.10751 0.00000 0.00000 -0.00038 -0.00038 2.10713 A20 2.09513 -0.00003 0.00000 -0.00326 -0.00329 2.09184 A21 2.09523 -0.00001 0.00000 -0.00139 -0.00142 2.09381 A22 2.02968 0.00002 0.00000 -0.00049 -0.00053 2.02914 A23 1.92063 0.00009 0.00000 0.00034 0.00034 1.92097 A24 1.87538 -0.00008 0.00000 0.00059 0.00060 1.87598 A25 1.98267 0.00004 0.00000 -0.00151 -0.00151 1.98116 A26 1.85814 -0.00002 0.00000 0.00003 0.00002 1.85817 A27 1.91839 -0.00005 0.00000 0.00026 0.00026 1.91865 A28 1.90394 0.00002 0.00000 0.00039 0.00039 1.90433 A29 2.09505 0.00017 0.00000 -0.00089 -0.00090 2.09415 A30 2.09225 -0.00003 0.00000 0.00156 0.00157 2.09382 A31 2.02859 -0.00013 0.00000 0.00009 0.00009 2.02868 A32 1.98293 -0.00014 0.00000 -0.00017 -0.00018 1.98274 A33 1.92004 -0.00016 0.00000 -0.00083 -0.00083 1.91921 A34 1.90353 -0.00001 0.00000 -0.00015 -0.00014 1.90339 A35 1.91650 0.00054 0.00000 0.00317 0.00318 1.91968 A36 1.87769 -0.00009 0.00000 -0.00152 -0.00152 1.87616 A37 1.85852 -0.00014 0.00000 -0.00057 -0.00057 1.85795 D1 -0.00795 0.00009 0.00000 0.01247 0.01246 0.00451 D2 2.65198 0.00005 0.00000 -0.00299 -0.00298 2.64901 D3 -2.65544 0.00012 0.00000 0.01068 0.01066 -2.64478 D4 0.00449 0.00008 0.00000 -0.00478 -0.00478 -0.00029 D5 3.12270 -0.00005 0.00000 0.00381 0.00381 3.12651 D6 -0.00958 -0.00008 0.00000 0.00443 0.00442 -0.00516 D7 0.44313 0.00008 0.00000 0.00017 0.00017 0.44331 D8 -2.68915 0.00006 0.00000 0.00079 0.00079 -2.68836 D9 -3.12839 -0.00001 0.00000 0.00258 0.00258 -3.12581 D10 0.00199 -0.00006 0.00000 0.00366 0.00365 0.00565 D11 -0.43552 -0.00003 0.00000 -0.01244 -0.01244 -0.44796 D12 2.69486 -0.00008 0.00000 -0.01136 -0.01136 2.68349 D13 -0.00801 0.00001 0.00000 -0.00086 -0.00086 -0.00888 D14 3.12471 -0.00003 0.00000 -0.00002 -0.00002 3.12469 D15 0.01081 0.00005 0.00000 -0.00212 -0.00212 0.00870 D16 -3.12341 0.00002 0.00000 -0.00164 -0.00164 -3.12504 D17 -0.00409 0.00002 0.00000 0.00257 0.00257 -0.00152 D18 -2.97970 0.00001 0.00000 0.00382 0.00382 -2.97588 D19 2.96837 0.00003 0.00000 0.00344 0.00344 2.97181 D20 -0.00724 0.00002 0.00000 0.00469 0.00469 -0.00255 D21 0.58337 -0.00002 0.00000 0.00319 0.00319 0.58656 D22 -2.95845 -0.00002 0.00000 0.00535 0.00535 -2.95309 D23 -2.72812 -0.00001 0.00000 0.00414 0.00414 -2.72398 D24 0.01325 -0.00001 0.00000 0.00630 0.00630 0.01955 D25 -0.57770 0.00002 0.00000 -0.01160 -0.01159 -0.58930 D26 2.95186 0.00006 0.00000 0.00364 0.00364 2.95550 D27 2.73070 0.00001 0.00000 -0.01051 -0.01051 2.72019 D28 -0.02292 0.00005 0.00000 0.00473 0.00473 -0.01820 D29 2.72048 0.00008 0.00000 0.00977 0.00976 2.73024 D30 -1.54638 0.00006 0.00000 0.01030 0.01030 -1.53608 D31 0.56124 0.00005 0.00000 0.01026 0.01025 0.57149 D32 -0.79501 0.00003 0.00000 -0.00509 -0.00509 -0.80010 D33 1.22131 0.00001 0.00000 -0.00455 -0.00455 1.21676 D34 -2.95426 0.00000 0.00000 -0.00459 -0.00459 -2.95885 D35 -0.00929 -0.00014 0.00000 -0.00299 -0.00299 -0.01228 D36 2.14722 0.00034 0.00000 0.00041 0.00040 2.14762 D37 -2.10358 0.00008 0.00000 -0.00083 -0.00084 -2.10442 D38 -2.16975 -0.00024 0.00000 -0.00254 -0.00254 -2.17230 D39 -0.01325 0.00023 0.00000 0.00086 0.00086 -0.01240 D40 2.01914 -0.00003 0.00000 -0.00038 -0.00038 2.01875 D41 2.08219 -0.00020 0.00000 -0.00294 -0.00295 2.07925 D42 -2.04449 0.00027 0.00000 0.00046 0.00045 -2.04404 D43 -0.01210 0.00001 0.00000 -0.00079 -0.00079 -0.01289 D44 -0.54933 0.00011 0.00000 -0.00387 -0.00388 -0.55321 D45 -2.70776 0.00001 0.00000 -0.00509 -0.00509 -2.71285 D46 1.55954 -0.00006 0.00000 -0.00523 -0.00524 1.55431 D47 2.97840 0.00009 0.00000 -0.00630 -0.00630 2.97211 D48 0.81997 0.00000 0.00000 -0.00751 -0.00751 0.81246 D49 -1.19591 -0.00007 0.00000 -0.00766 -0.00766 -1.20356 Item Value Threshold Converged? Maximum Force 0.001320 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.036561 0.001800 NO RMS Displacement 0.009986 0.001200 NO Predicted change in Energy=-5.511414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520124 -0.796293 -0.778378 2 6 0 0.581171 0.610684 -0.806859 3 1 0 1.052055 -1.451710 -0.084162 4 1 0 1.173210 1.242944 -0.139842 5 6 0 0.322686 1.029159 -2.212774 6 8 0 0.272199 2.100699 -2.794886 7 6 0 0.223603 -1.247392 -2.166124 8 8 0 0.078718 -2.333076 -2.704604 9 8 0 0.104667 -0.118228 -3.000610 10 6 0 -2.183041 -0.665939 -0.658517 11 6 0 -2.116189 0.729351 -0.680487 12 1 0 -2.777247 -1.205940 -1.411266 13 1 0 -2.655963 1.299850 -1.451498 14 6 0 -1.198885 1.358185 0.158984 15 6 0 -0.885580 0.767063 1.491123 16 1 0 -0.994825 2.435248 0.043129 17 1 0 0.124434 1.112744 1.837866 18 1 0 -1.633020 1.176374 2.227140 19 6 0 -1.326881 -1.352908 0.199152 20 6 0 -0.948462 -0.754413 1.510634 21 1 0 0.033914 -1.174131 1.854731 22 1 0 -1.225444 -2.447448 0.115565 23 1 0 -1.716995 -1.080969 2.266160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408589 0.000000 3 H 1.092913 2.235507 0.000000 4 H 2.234443 1.093240 2.697950 0.000000 5 C 2.329967 1.489475 3.349281 2.250809 0.000000 6 O 3.538408 2.503570 4.536057 2.932034 1.220493 7 C 1.489044 2.329787 2.250032 3.348036 2.279184 8 O 2.503375 3.538308 2.931025 4.534736 3.406764 9 O 2.360231 2.360278 3.343858 3.343436 1.408799 10 C 2.708959 3.048383 3.378338 3.895803 3.401138 11 C 3.047510 2.702925 3.892351 3.372866 2.895842 12 H 3.382457 3.865799 4.060192 4.818678 3.904826 13 H 3.864510 3.371876 4.815609 4.047993 3.086287 14 C 2.911257 2.158752 3.608512 2.393619 2.837019 15 C 3.093658 2.730665 3.340494 2.669294 3.904799 16 H 3.662349 2.556418 4.394810 2.481017 2.966820 17 H 3.262779 2.730428 3.336329 2.242367 4.056350 18 H 4.190535 3.798393 4.411186 3.671779 4.853792 19 C 2.162595 2.916919 2.397784 3.619920 3.769974 20 C 2.719941 3.094195 2.651729 3.348880 4.319805 21 H 2.704150 3.251018 2.207480 3.334452 4.634919 22 H 2.563681 3.669727 2.493670 4.408828 4.461465 23 H 3.788794 4.193650 3.650904 4.420712 5.354791 6 7 8 9 10 6 O 0.000000 7 C 3.406967 0.000000 8 O 4.438913 1.220517 0.000000 9 O 2.234732 1.409087 2.234691 0.000000 10 C 4.271600 2.898775 3.475826 3.319487 0.000000 11 C 3.472129 3.404299 4.277046 3.321680 1.397063 12 H 4.706101 3.094612 3.331620 3.466202 1.100596 13 H 3.319666 3.910375 4.716662 3.468684 2.171820 14 C 3.382420 3.770760 4.843327 3.723181 2.394567 15 C 4.635614 4.320158 5.305172 4.684015 2.890995 16 H 3.125957 4.463990 5.607089 4.122314 3.394338 17 H 4.739228 4.648872 5.701736 4.992647 3.836676 18 H 5.450228 5.349996 6.290340 5.659056 3.467515 19 C 4.842389 2.830135 3.371681 3.716483 1.393030 20 C 5.308407 3.890413 4.616872 4.676017 2.497445 21 H 5.692120 4.025994 4.704540 4.969333 3.389626 22 H 5.603508 2.957360 3.109224 4.111570 2.165634 23 H 6.300325 4.841359 5.431469 5.655456 2.990516 11 12 13 14 15 11 C 0.000000 12 H 2.171724 0.000000 13 H 1.100583 2.509046 0.000000 14 C 1.393410 3.395828 2.172587 0.000000 15 C 2.496339 3.986854 3.475217 1.490697 0.000000 16 H 2.165910 4.307034 2.506476 1.102329 2.211665 17 H 3.392563 4.934866 4.311094 2.151757 1.122433 18 H 2.981204 4.496963 3.820214 2.121036 1.126020 19 C 2.394279 2.172235 3.395325 2.714410 2.521550 20 C 2.892430 3.476468 3.988707 2.520464 1.522900 21 H 3.830602 4.309336 4.928202 3.287548 2.178511 22 H 3.393991 2.506122 4.306311 3.805973 3.512940 23 H 3.481284 3.829258 4.513418 3.264674 2.169597 16 17 18 19 20 16 H 0.000000 17 H 2.494561 0.000000 18 H 2.600376 1.801174 0.000000 19 C 3.805881 3.297141 3.256336 0.000000 20 C 3.511361 2.178179 2.170239 1.490430 0.000000 21 H 4.167471 2.288728 2.905551 2.150504 1.122332 22 H 4.888676 4.178930 4.213899 1.102403 2.211177 23 H 4.222224 2.895975 2.259241 2.121005 1.126100 21 22 23 21 H 0.000000 22 H 2.496401 0.000000 23 H 1.801009 2.594985 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 0.275037 0.703056 -1.022909 2 6 0 0.278682 -0.705528 -1.022495 3 1 0 -0.148455 1.347385 -1.797475 4 1 0 -0.138839 -1.350547 -1.800185 5 6 0 1.471769 -1.137433 -0.242408 6 8 0 1.957795 -2.215987 0.057762 7 6 0 1.465230 1.141742 -0.243005 8 8 0 1.945402 2.222909 0.057283 9 8 0 2.157752 0.004074 0.217050 10 6 0 -0.850547 0.690238 1.441103 11 6 0 -0.850389 -0.706803 1.433314 12 1 0 -0.357353 1.241670 2.255961 13 1 0 -0.355891 -1.267331 2.241128 14 6 0 -1.306099 -1.359217 0.289515 15 6 0 -2.404716 -0.758493 -0.519404 16 1 0 -1.157326 -2.445885 0.179301 17 1 0 -2.359860 -1.140736 -1.573791 18 1 0 -3.379581 -1.122459 -0.089183 19 6 0 -1.303359 1.355154 0.303835 20 6 0 -2.397024 0.764387 -0.518524 21 1 0 -2.335255 1.147858 -1.571502 22 1 0 -1.152516 2.442720 0.205146 23 1 0 -3.374023 1.136748 -0.100288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579109 0.8570994 0.6503877 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.5022603298 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.489037 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.423981 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.306017 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.356D-02 DiagD=F ESCF= -1.442326 Diff=-0.136D+00 RMSDP= 0.278D-03. It= 5 PL= 0.145D-02 DiagD=F ESCF= -1.403158 Diff= 0.392D-01 RMSDP= 0.115D-03. It= 6 PL= 0.646D-03 DiagD=F ESCF= -1.403499 Diff=-0.342D-03 RMSDP= 0.106D-03. It= 7 PL= 0.654D-04 DiagD=F ESCF= -1.403690 Diff=-0.190D-03 RMSDP= 0.734D-05. It= 8 PL= 0.305D-04 DiagD=F ESCF= -1.403600 Diff= 0.896D-04 RMSDP= 0.446D-05. It= 9 PL= 0.195D-04 DiagD=F ESCF= -1.403600 Diff=-0.354D-06 RMSDP= 0.693D-05. It= 10 PL= 0.640D-05 DiagD=F ESCF= -1.403601 Diff=-0.544D-06 RMSDP= 0.116D-05. It= 11 PL= 0.403D-05 DiagD=F ESCF= -1.403601 Diff= 0.251D-06 RMSDP= 0.858D-06. It= 12 PL= 0.293D-05 DiagD=F ESCF= -1.403601 Diff=-0.116D-07 RMSDP= 0.200D-05. It= 13 PL= 0.410D-06 DiagD=F ESCF= -1.403601 Diff=-0.390D-07 RMSDP= 0.147D-06. It= 14 PL= 0.306D-06 DiagD=F ESCF= -1.403601 Diff= 0.244D-07 RMSDP= 0.109D-06. It= 15 PL= 0.199D-06 DiagD=F ESCF= -1.403601 Diff=-0.129D-09 RMSDP= 0.229D-06. It= 16 PL= 0.561D-07 DiagD=F ESCF= -1.403601 Diff=-0.657D-09 RMSDP= 0.274D-07. Energy= -0.051582388967 NIter= 17. Dipole moment= -2.308580 -0.007477 -0.755670 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000332145 -0.000560813 -0.000298404 2 6 0.000011006 0.000364005 0.000551437 3 1 0.000234684 0.000057977 -0.000144073 4 1 0.000052226 -0.000069676 -0.000157407 5 6 -0.000084895 -0.000057528 0.000190444 6 8 0.000000574 0.000033109 -0.000015408 7 6 0.000054140 0.000038659 0.000008551 8 8 -0.000011466 -0.000043389 -0.000029036 9 8 -0.000017503 0.000010182 0.000010919 10 6 -0.000105984 0.000264710 -0.000123415 11 6 -0.000201500 -0.000165954 0.000011402 12 1 0.000010989 -0.000001786 -0.000019304 13 1 0.000010305 -0.000002505 -0.000021185 14 6 0.000081252 0.000046338 -0.000186685 15 6 0.000246719 -0.000048445 -0.000305241 16 1 -0.000064432 0.000048737 0.000027218 17 1 -0.000007206 -0.000006990 -0.000007693 18 1 -0.000013358 0.000011960 -0.000026400 19 6 0.000393268 0.000106373 -0.000040380 20 6 -0.000338001 -0.000054240 0.000344911 21 1 0.000037373 0.000004630 0.000265633 22 1 0.000043967 0.000035305 -0.000040397 23 1 -0.000000014 -0.000010659 0.000004511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560813 RMS 0.000169103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001065025 RMS 0.000216470 Search for a saddle point. Step number 6 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.06597 0.00278 0.00617 0.00947 0.01038 Eigenvalues --- 0.01285 0.01446 0.01532 0.01953 0.02212 Eigenvalues --- 0.02409 0.02873 0.03259 0.03461 0.03976 Eigenvalues --- 0.04213 0.04334 0.04581 0.05139 0.06085 Eigenvalues --- 0.07284 0.08082 0.08395 0.08784 0.08835 Eigenvalues --- 0.10310 0.10442 0.11013 0.11207 0.11402 Eigenvalues --- 0.12465 0.13042 0.16222 0.17336 0.18173 Eigenvalues --- 0.19348 0.21276 0.26518 0.29362 0.31461 Eigenvalues --- 0.31540 0.32219 0.32821 0.33360 0.34368 Eigenvalues --- 0.35191 0.35753 0.36032 0.36608 0.39383 Eigenvalues --- 0.39994 0.40211 0.42213 0.43696 0.45906 Eigenvalues --- 0.46775 0.50884 0.58680 0.67225 0.71518 Eigenvalues --- 1.17475 1.18713 2.499201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13454 -0.01755 -0.00084 0.44215 0.16107 R6 R7 R8 R9 R10 1 -0.03699 0.19867 -0.02167 0.00322 0.51678 R11 R12 R13 R14 R15 1 0.13906 -0.04408 0.18397 -0.00267 0.00365 R16 R17 R18 R19 R20 1 -0.00205 0.00237 0.11232 0.00074 -0.11681 R21 R22 R23 R24 R25 1 0.00090 -0.11215 -0.01540 -0.00027 -0.00065 R26 R27 R28 R29 R30 1 0.00191 0.00460 -0.01635 -0.01909 0.00647 R31 A1 A2 A3 A4 1 0.00346 0.07984 0.02199 -0.00761 0.05836 A5 A6 A7 A8 A9 1 0.02072 0.01138 0.00773 -0.01419 0.00655 A10 A11 A12 A13 A14 1 0.00585 -0.01280 0.00702 -0.01518 -0.03394 A15 A16 A17 A18 A19 1 0.00969 0.02199 -0.03592 0.01672 0.01789 A20 A21 A22 A23 A24 1 0.02634 0.01764 -0.00370 0.01060 -0.01666 A25 A26 A27 A28 A29 1 0.01086 -0.00471 0.00774 -0.00967 0.03254 A30 A31 A32 A33 A34 1 0.03358 -0.00098 0.01747 -0.00225 -0.00842 A35 A36 A37 D1 D2 1 0.02817 -0.02941 -0.00824 -0.00524 0.18042 D3 D4 D5 D6 D7 1 -0.19451 -0.00884 0.04859 0.04009 -0.15660 D8 D9 D10 D11 D12 1 -0.16510 -0.03722 -0.02515 0.15184 0.16391 D13 D14 D15 D16 D17 1 0.05044 0.06003 -0.05595 -0.06269 0.00778 D18 D19 D20 D21 D22 1 0.01470 -0.00500 0.00192 -0.11526 0.07079 D23 D24 D25 D26 D27 1 -0.13371 0.05234 0.10290 -0.00962 0.11521 D28 D29 D30 D31 D32 1 0.00270 -0.06452 -0.07381 -0.09073 0.04843 D33 D34 D35 D36 D37 1 0.03914 0.02223 -0.01741 0.03056 0.01450 D38 D39 D40 D41 D42 1 -0.04514 0.00284 -0.01322 -0.03827 0.00970 D43 D44 D45 D46 D47 1 -0.00636 0.11669 0.08526 0.09658 -0.06995 D48 D49 1 -0.10139 -0.09006 RFO step: Lambda0=1.511751085D-06 Lambda=-2.70405949D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00745112 RMS(Int)= 0.00002146 Iteration 2 RMS(Cart)= 0.00003580 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66185 0.00002 0.00000 0.00010 0.00010 2.66195 R2 2.06531 0.00016 0.00000 0.00040 0.00040 2.06570 R3 2.81389 -0.00005 0.00000 0.00060 0.00060 2.81449 R4 4.08671 0.00063 0.00000 -0.00365 -0.00365 4.08306 R5 5.13994 0.00004 0.00000 0.01441 0.01440 5.15434 R6 5.11010 -0.00060 0.00000 0.02916 0.02916 5.13926 R7 4.84465 -0.00041 0.00000 -0.00247 -0.00246 4.84219 R8 2.06592 -0.00020 0.00000 -0.00076 -0.00076 2.06517 R9 2.81470 -0.00013 0.00000 -0.00126 -0.00126 2.81344 R10 4.07945 -0.00063 0.00000 0.01164 0.01165 4.09110 R11 4.53115 -0.00076 0.00000 0.00340 0.00340 4.53456 R12 5.01104 0.00107 0.00000 0.03092 0.03093 5.04197 R13 4.52329 0.00021 0.00000 0.01730 0.01730 4.54058 R14 2.30640 0.00004 0.00000 0.00017 0.00017 2.30657 R15 2.66224 0.00006 0.00000 0.00052 0.00052 2.66276 R16 2.30644 0.00005 0.00000 0.00005 0.00005 2.30650 R17 2.66279 0.00002 0.00000 -0.00034 -0.00034 2.66244 R18 2.64007 -0.00015 0.00000 0.00020 0.00020 2.64027 R19 2.07983 0.00001 0.00000 0.00006 0.00006 2.07989 R20 2.63245 0.00030 0.00000 0.00059 0.00059 2.63304 R21 2.07980 0.00001 0.00000 0.00008 0.00008 2.07988 R22 2.63316 0.00004 0.00000 -0.00061 -0.00061 2.63256 R23 2.81701 0.00008 0.00000 -0.00057 -0.00057 2.81644 R24 2.08310 0.00003 0.00000 0.00009 0.00009 2.08319 R25 2.12109 -0.00001 0.00000 -0.00017 -0.00017 2.12092 R26 2.12787 0.00000 0.00000 0.00042 0.00042 2.12829 R27 2.87786 0.00023 0.00000 -0.00001 -0.00002 2.87785 R28 2.81651 0.00027 0.00000 0.00045 0.00045 2.81696 R29 2.08324 0.00020 0.00000 0.00033 0.00032 2.08356 R30 2.12090 0.00023 0.00000 0.00002 0.00002 2.12092 R31 2.12802 0.00001 0.00000 0.00004 0.00004 2.12805 A1 2.20280 -0.00054 0.00000 -0.00232 -0.00233 2.20047 A2 1.86752 0.00012 0.00000 -0.00041 -0.00042 1.86710 A3 2.10277 0.00039 0.00000 0.00000 -0.00001 2.10275 A4 2.20038 0.00009 0.00000 0.00066 0.00066 2.20104 A5 1.86732 -0.00007 0.00000 0.00052 0.00052 1.86784 A6 2.10295 0.00003 0.00000 0.00083 0.00082 2.10378 A7 2.35186 -0.00002 0.00000 0.00053 0.00053 2.35239 A8 1.90275 0.00003 0.00000 -0.00006 -0.00006 1.90268 A9 2.02854 -0.00001 0.00000 -0.00046 -0.00046 2.02807 A10 2.35222 0.00007 0.00000 -0.00012 -0.00012 2.35210 A11 1.90284 -0.00011 0.00000 -0.00008 -0.00008 1.90276 A12 2.02809 0.00005 0.00000 0.00020 0.00020 2.02829 A13 1.88431 0.00003 0.00000 0.00004 0.00003 1.88435 A14 2.10029 -0.00007 0.00000 -0.00012 -0.00012 2.10017 A15 2.06325 0.00015 0.00000 0.00023 0.00023 2.06349 A16 2.10709 -0.00007 0.00000 -0.00020 -0.00020 2.10689 A17 2.10047 0.00003 0.00000 -0.00033 -0.00033 2.10014 A18 2.06320 -0.00004 0.00000 -0.00001 -0.00001 2.06319 A19 2.10713 0.00002 0.00000 0.00009 0.00009 2.10721 A20 2.09184 -0.00008 0.00000 0.00056 0.00055 2.09239 A21 2.09381 0.00002 0.00000 0.00019 0.00019 2.09400 A22 2.02914 0.00006 0.00000 0.00005 0.00006 2.02920 A23 1.92097 0.00002 0.00000 0.00134 0.00134 1.92231 A24 1.87598 -0.00026 0.00000 -0.00146 -0.00145 1.87452 A25 1.98116 0.00035 0.00000 0.00108 0.00107 1.98222 A26 1.85817 0.00005 0.00000 -0.00103 -0.00103 1.85714 A27 1.91865 -0.00010 0.00000 0.00081 0.00081 1.91946 A28 1.90433 -0.00009 0.00000 -0.00095 -0.00095 1.90338 A29 2.09415 0.00006 0.00000 -0.00136 -0.00137 2.09277 A30 2.09382 -0.00008 0.00000 -0.00046 -0.00046 2.09335 A31 2.02868 -0.00003 0.00000 -0.00047 -0.00047 2.02821 A32 1.98274 -0.00039 0.00000 -0.00072 -0.00073 1.98201 A33 1.91921 0.00008 0.00000 0.00086 0.00086 1.92007 A34 1.90339 0.00001 0.00000 0.00016 0.00016 1.90355 A35 1.91968 0.00048 0.00000 0.00077 0.00078 1.92045 A36 1.87616 0.00007 0.00000 -0.00062 -0.00062 1.87554 A37 1.85795 -0.00026 0.00000 -0.00048 -0.00048 1.85747 D1 0.00451 0.00008 0.00000 -0.00796 -0.00796 -0.00344 D2 2.64901 0.00019 0.00000 -0.00363 -0.00362 2.64539 D3 -2.64478 -0.00002 0.00000 -0.00240 -0.00240 -2.64718 D4 -0.00029 0.00009 0.00000 0.00194 0.00194 0.00165 D5 3.12651 -0.00009 0.00000 -0.00178 -0.00178 3.12472 D6 -0.00516 -0.00009 0.00000 -0.00181 -0.00180 -0.00696 D7 0.44331 0.00013 0.00000 0.00418 0.00418 0.44748 D8 -2.68836 0.00013 0.00000 0.00415 0.00416 -2.68420 D9 -3.12581 -0.00006 0.00000 -0.00131 -0.00132 -3.12712 D10 0.00565 -0.00006 0.00000 -0.00147 -0.00147 0.00417 D11 -0.44796 0.00006 0.00000 0.00268 0.00268 -0.44528 D12 2.68349 0.00006 0.00000 0.00252 0.00252 2.68601 D13 -0.00888 0.00001 0.00000 0.00034 0.00033 -0.00854 D14 3.12469 0.00000 0.00000 0.00022 0.00022 3.12491 D15 0.00870 0.00005 0.00000 0.00088 0.00088 0.00957 D16 -3.12504 0.00005 0.00000 0.00086 0.00086 -3.12418 D17 -0.00152 0.00000 0.00000 0.00052 0.00052 -0.00100 D18 -2.97588 0.00000 0.00000 0.00215 0.00215 -2.97373 D19 2.97181 0.00008 0.00000 -0.00011 -0.00011 2.97170 D20 -0.00255 0.00008 0.00000 0.00152 0.00152 -0.00103 D21 0.58656 -0.00002 0.00000 0.00143 0.00143 0.58798 D22 -2.95309 -0.00017 0.00000 -0.00522 -0.00522 -2.95831 D23 -2.72398 0.00007 0.00000 0.00080 0.00080 -2.72318 D24 0.01955 -0.00008 0.00000 -0.00585 -0.00584 0.01371 D25 -0.58930 0.00006 0.00000 0.00094 0.00094 -0.58836 D26 2.95550 0.00007 0.00000 -0.00133 -0.00133 2.95417 D27 2.72019 0.00006 0.00000 0.00262 0.00262 2.72281 D28 -0.01820 0.00007 0.00000 0.00035 0.00035 -0.01785 D29 2.73024 0.00008 0.00000 -0.00339 -0.00339 2.72686 D30 -1.53608 0.00001 0.00000 -0.00472 -0.00472 -1.54080 D31 0.57149 -0.00007 0.00000 -0.00625 -0.00625 0.56524 D32 -0.80010 0.00007 0.00000 -0.00117 -0.00117 -0.80127 D33 1.21676 -0.00001 0.00000 -0.00251 -0.00250 1.21425 D34 -2.95885 -0.00008 0.00000 -0.00404 -0.00404 -2.96289 D35 -0.01228 0.00004 0.00000 0.00876 0.00877 -0.00352 D36 2.14762 0.00045 0.00000 0.00991 0.00991 2.15753 D37 -2.10442 0.00020 0.00000 0.00991 0.00992 -2.09450 D38 -2.17230 -0.00017 0.00000 0.00561 0.00561 -2.16668 D39 -0.01240 0.00025 0.00000 0.00676 0.00676 -0.00564 D40 2.01875 -0.00001 0.00000 0.00676 0.00676 2.02552 D41 2.07925 -0.00012 0.00000 0.00695 0.00695 2.08620 D42 -2.04404 0.00029 0.00000 0.00810 0.00809 -2.03594 D43 -0.01289 0.00003 0.00000 0.00810 0.00810 -0.00479 D44 -0.55321 0.00005 0.00000 -0.00673 -0.00673 -0.55994 D45 -2.71285 -0.00014 0.00000 -0.00792 -0.00792 -2.72077 D46 1.55431 -0.00012 0.00000 -0.00742 -0.00741 1.54689 D47 2.97211 0.00021 0.00000 -0.00034 -0.00034 2.97177 D48 0.81246 0.00002 0.00000 -0.00153 -0.00153 0.81093 D49 -1.20356 0.00003 0.00000 -0.00102 -0.00102 -1.20459 Item Value Threshold Converged? Maximum Force 0.001065 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.022549 0.001800 NO RMS Displacement 0.007469 0.001200 NO Predicted change in Energy=-1.281086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520442 -0.801400 -0.782388 2 6 0 0.586332 0.605524 -0.804676 3 1 0 1.056839 -1.460125 -0.094434 4 1 0 1.180250 1.233148 -0.135612 5 6 0 0.323091 1.031942 -2.206612 6 8 0 0.272600 2.106480 -2.783366 7 6 0 0.218606 -1.244683 -2.171848 8 8 0 0.069961 -2.327319 -2.715478 9 8 0 0.099204 -0.110973 -2.999772 10 6 0 -2.178782 -0.669901 -0.658097 11 6 0 -2.116282 0.725664 -0.682041 12 1 0 -2.769496 -1.212824 -1.411541 13 1 0 -2.656519 1.293017 -1.455108 14 6 0 -1.201397 1.358406 0.156600 15 6 0 -0.885265 0.770254 1.489046 16 1 0 -0.999587 2.435708 0.038603 17 1 0 0.124817 1.116670 1.834559 18 1 0 -1.631737 1.182366 2.224822 19 6 0 -1.321939 -1.353321 0.202231 20 6 0 -0.950227 -0.751043 1.514173 21 1 0 0.028857 -1.171513 1.866664 22 1 0 -1.221137 -2.448425 0.123143 23 1 0 -1.724382 -1.073799 2.265607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408642 0.000000 3 H 1.093124 2.234441 0.000000 4 H 2.234514 1.092840 2.696414 0.000000 5 C 2.329915 1.488809 3.348146 2.250388 0.000000 6 O 3.538518 2.503300 4.534982 2.932088 1.220585 7 C 1.489363 2.329730 2.250488 3.348232 2.279286 8 O 2.503638 3.538272 2.931863 4.534907 3.407001 9 O 2.360280 2.359895 3.343390 3.343462 1.409072 10 C 2.705282 3.048614 3.378078 3.895854 3.399050 11 C 3.048657 2.708061 3.897647 3.379830 2.892865 12 H 3.374729 3.864745 4.054228 4.817807 3.903231 13 H 3.864223 3.378134 4.818740 4.057764 3.083991 14 C 2.917394 2.164915 3.620326 2.402772 2.831150 15 C 3.099277 2.730182 3.354664 2.668358 3.896985 16 H 3.669248 2.564339 4.407278 2.495634 2.959903 17 H 3.268627 2.727605 3.351053 2.238097 4.046919 18 H 4.196488 3.798742 4.426076 3.671716 4.845781 19 C 2.160662 2.914178 2.399584 3.614541 3.768040 20 C 2.727562 3.094890 2.668094 3.346302 4.317941 21 H 2.719579 3.256485 2.232924 3.334248 4.640405 22 H 2.562377 3.668024 2.492639 4.403135 4.463783 23 H 3.795222 4.193586 3.668001 4.418682 5.350424 6 7 8 9 10 6 O 0.000000 7 C 3.406929 0.000000 8 O 4.438947 1.220546 0.000000 9 O 2.234726 1.408904 2.234696 0.000000 10 C 4.270168 2.892971 3.469394 3.314372 0.000000 11 C 3.468282 3.399043 4.270273 3.313641 1.397169 12 H 4.706808 3.083478 3.317358 3.459189 1.100630 13 H 3.317489 3.901280 4.704154 3.457049 2.171752 14 C 3.372786 3.770165 4.842494 3.716627 2.394377 15 C 4.623814 4.322111 5.308996 4.679233 2.890926 16 H 3.112935 4.462663 5.604937 4.113958 3.394215 17 H 4.725124 4.651460 5.706742 4.987837 3.835588 18 H 5.437136 5.352106 6.294461 5.653784 3.470068 19 C 4.840100 2.832196 3.376253 3.716974 1.393343 20 C 5.303734 3.898281 4.627675 4.678321 2.496936 21 H 5.694509 4.043629 4.725844 4.981153 3.391121 22 H 5.605909 2.964598 3.120796 4.118201 2.165772 23 H 6.292396 4.847206 5.440789 5.654796 2.986245 11 12 13 14 15 11 C 0.000000 12 H 2.171772 0.000000 13 H 1.100627 2.508765 0.000000 14 C 1.393089 3.395471 2.172386 0.000000 15 C 2.496198 3.987020 3.475437 1.490393 0.000000 16 H 2.165776 4.306655 2.506460 1.102374 2.211467 17 H 3.392445 4.933635 4.311478 2.152400 1.122341 18 H 2.982149 4.500507 3.821559 2.119841 1.126243 19 C 2.394806 2.172422 3.395730 2.714788 2.521140 20 C 2.892007 3.476030 3.988264 2.521084 1.522891 21 H 3.833640 4.310349 4.931462 3.292162 2.179145 22 H 3.394768 2.505869 4.306924 3.807029 3.512606 23 H 3.475670 3.825311 4.507152 3.261449 2.169723 16 17 18 19 20 16 H 0.000000 17 H 2.495917 0.000000 18 H 2.598082 1.800584 0.000000 19 C 3.806234 3.295217 3.258306 0.000000 20 C 3.512139 2.178696 2.169689 1.490671 0.000000 21 H 4.172714 2.290419 2.902860 2.151288 1.122341 22 H 4.889886 4.177373 4.215246 1.102575 2.211213 23 H 4.219184 2.898879 2.258435 2.120758 1.126118 21 22 23 21 H 0.000000 22 H 2.496568 0.000000 23 H 1.800709 2.594804 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -0.278753 -0.705654 -1.025102 2 6 0 -0.277153 0.702985 -1.027089 3 1 0 0.137563 -1.350943 -1.803050 4 1 0 0.143022 1.345465 -1.804888 5 6 0 -1.465122 1.141208 -0.243992 6 8 0 -1.945466 2.222172 0.057031 7 6 0 -1.469715 -1.138073 -0.242268 8 8 0 -1.954555 -2.216765 0.059533 9 8 0 -2.155366 0.003199 0.218592 10 6 0 0.846321 -0.700347 1.435128 11 6 0 0.847271 0.696821 1.436492 12 1 0 0.349515 -1.256612 2.244534 13 1 0 0.350407 1.252153 2.246499 14 6 0 1.305332 1.356190 0.298023 15 6 0 2.403771 0.760066 -0.513974 16 1 0 1.156572 2.443508 0.193913 17 1 0 2.359498 1.146405 -1.566795 18 1 0 3.377924 1.124619 -0.082060 19 6 0 1.302321 -1.358594 0.294873 20 6 0 2.400651 -0.762817 -0.518035 21 1 0 2.348879 -1.143983 -1.572397 22 1 0 1.154985 -2.446377 0.191474 23 1 0 3.375186 -1.133788 -0.092822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578381 0.8577186 0.6507238 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.5254587308 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 204.337454 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.127D+00 DiagD=T ESCF= 32.042173 Diff=-0.172D+03 RMSDP= 0.347D-01. It= 3 PL= 0.475D-01 DiagD=T ESCF= 5.048059 Diff=-0.270D+02 RMSDP= 0.217D-01. It= 4 PL= 0.285D-01 DiagD=F ESCF= -3.038719 Diff=-0.809D+01 RMSDP= 0.470D-02. It= 5 PL= 0.135D-01 DiagD=F ESCF= -1.252071 Diff= 0.179D+01 RMSDP= 0.227D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.352641 Diff=-0.101D+00 RMSDP= 0.361D-02. It= 7 PL= 0.333D-02 DiagD=F ESCF= -1.505185 Diff=-0.153D+00 RMSDP= 0.351D-03. It= 8 PL= 0.982D-03 DiagD=F ESCF= -1.402567 Diff= 0.103D+00 RMSDP= 0.217D-03. It= 9 PL= 0.543D-03 DiagD=F ESCF= -1.403483 Diff=-0.917D-03 RMSDP= 0.241D-03. It= 10 PL= 0.810D-04 DiagD=F ESCF= -1.404221 Diff=-0.738D-03 RMSDP= 0.248D-04. It= 11 PL= 0.480D-04 DiagD=F ESCF= -1.403831 Diff= 0.391D-03 RMSDP= 0.171D-04. It= 12 PL= 0.299D-04 DiagD=F ESCF= -1.403836 Diff=-0.485D-05 RMSDP= 0.306D-04. It= 13 PL= 0.803D-05 DiagD=F ESCF= -1.403846 Diff=-0.980D-05 RMSDP= 0.448D-05. It= 14 PL= 0.723D-05 DiagD=F ESCF= -1.403840 Diff= 0.519D-05 RMSDP= 0.299D-05. It= 15 PL= 0.501D-05 DiagD=F ESCF= -1.403841 Diff=-0.139D-06 RMSDP= 0.602D-05. It= 16 PL= 0.113D-05 DiagD=F ESCF= -1.403841 Diff=-0.359D-06 RMSDP= 0.764D-06. It= 17 PL= 0.108D-05 DiagD=F ESCF= -1.403841 Diff= 0.201D-06 RMSDP= 0.488D-06. It= 18 PL= 0.775D-06 DiagD=F ESCF= -1.403841 Diff=-0.380D-08 RMSDP= 0.113D-05. It= 19 PL= 0.206D-06 DiagD=F ESCF= -1.403841 Diff=-0.123D-07 RMSDP= 0.103D-06. It= 20 PL= 0.152D-06 DiagD=F ESCF= -1.403841 Diff= 0.777D-08 RMSDP= 0.585D-07. Energy= -0.051591206498 NIter= 21. Dipole moment= 2.306220 -0.005343 -0.758611 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137335 -0.000065099 0.000036665 2 6 -0.000232012 0.000034489 0.000259873 3 1 -0.000136356 0.000011297 -0.000034019 4 1 -0.000118795 0.000065895 0.000055266 5 6 0.000034805 0.000071470 -0.000142722 6 8 -0.000001465 -0.000062451 0.000031824 7 6 -0.000116297 -0.000022467 0.000038365 8 8 0.000015329 0.000033271 0.000025091 9 8 -0.000008389 -0.000006086 -0.000007332 10 6 0.000081705 -0.000062344 0.000040923 11 6 0.000106144 -0.000036483 -0.000051290 12 1 -0.000004942 0.000006653 0.000009501 13 1 -0.000003209 0.000000148 0.000012218 14 6 0.000122597 -0.000072786 -0.000086304 15 6 -0.000021715 0.000011077 0.000130867 16 1 0.000082389 -0.000063566 -0.000046700 17 1 0.000061243 -0.000034965 -0.000107814 18 1 0.000021832 -0.000005371 0.000017324 19 6 -0.000216868 0.000021519 -0.000007548 20 6 -0.000027824 -0.000079423 -0.000113215 21 1 0.000077498 0.000093292 0.000043966 22 1 0.000151825 0.000162048 -0.000102296 23 1 -0.000004831 -0.000000119 -0.000002642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259873 RMS 0.000083857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000313817 RMS 0.000053571 Search for a saddle point. Step number 7 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 Eigenvalues --- -0.06609 0.00188 0.00742 0.00866 0.01031 Eigenvalues --- 0.01308 0.01487 0.01605 0.01949 0.02212 Eigenvalues --- 0.02402 0.02874 0.03270 0.03453 0.03983 Eigenvalues --- 0.04216 0.04365 0.04582 0.05148 0.06087 Eigenvalues --- 0.07285 0.08081 0.08402 0.08784 0.08837 Eigenvalues --- 0.10308 0.10438 0.11014 0.11207 0.11405 Eigenvalues --- 0.12460 0.13041 0.16210 0.17337 0.18172 Eigenvalues --- 0.19352 0.21259 0.26516 0.29363 0.31461 Eigenvalues --- 0.31539 0.32220 0.32823 0.33364 0.34376 Eigenvalues --- 0.35191 0.35749 0.36029 0.36608 0.39387 Eigenvalues --- 0.39998 0.40211 0.42215 0.43693 0.45903 Eigenvalues --- 0.46774 0.50883 0.58682 0.67224 0.71524 Eigenvalues --- 1.17475 1.18715 2.497961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13478 -0.01766 -0.00100 0.44295 0.15698 R6 R7 R8 R9 R10 1 -0.04614 0.20114 -0.02158 0.00364 0.51495 R11 R12 R13 R14 R15 1 0.13854 -0.05253 0.17810 -0.00275 0.00359 R16 R17 R18 R19 R20 1 -0.00208 0.00238 0.11242 0.00072 -0.11713 R21 R22 R23 R24 R25 1 0.00088 -0.11224 -0.01528 -0.00034 -0.00057 R26 R27 R28 R29 R30 1 0.00178 0.00459 -0.01638 -0.01912 0.00653 R31 A1 A2 A3 A4 1 0.00340 0.08063 0.02238 -0.00716 0.05839 A5 A6 A7 A8 A9 1 0.02038 0.01098 0.00757 -0.01409 0.00662 A10 A11 A12 A13 A14 1 0.00588 -0.01289 0.00707 -0.01520 -0.03396 A15 A16 A17 A18 A19 1 0.00961 0.02210 -0.03587 0.01677 0.01787 A20 A21 A22 A23 A24 1 0.02645 0.01759 -0.00375 0.01003 -0.01618 A25 A26 A27 A28 A29 1 0.01057 -0.00433 0.00736 -0.00928 0.03331 A30 A31 A32 A33 A34 1 0.03376 -0.00065 0.01776 -0.00270 -0.00830 A35 A36 A37 D1 D2 1 0.02769 -0.02912 -0.00802 -0.00546 0.18056 D3 D4 D5 D6 D7 1 -0.19511 -0.00909 0.04884 0.04036 -0.15746 D8 D9 D10 D11 D12 1 -0.16595 -0.03705 -0.02498 0.15237 0.16444 D13 D14 D15 D16 D17 1 0.05042 0.06001 -0.05616 -0.06289 0.00733 D18 D19 D20 D21 D22 1 0.01358 -0.00531 0.00093 -0.11559 0.07061 D23 D24 D25 D26 D27 1 -0.13394 0.05227 0.10368 -0.00963 0.11536 D28 D29 D30 D31 D32 1 0.00206 -0.06452 -0.07341 -0.08970 0.04916 D33 D34 D35 D36 D37 1 0.04028 0.02398 -0.01971 0.02754 0.01155 D38 D39 D40 D41 D42 1 -0.04630 0.00095 -0.01504 -0.03990 0.00736 D43 D44 D45 D46 D47 1 -0.00864 0.11875 0.08802 0.09920 -0.06812 D48 D49 1 -0.09885 -0.08767 RFO step: Lambda0=7.908287266D-08 Lambda=-6.42930619D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00289746 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000607 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66195 0.00000 0.00000 -0.00017 -0.00017 2.66178 R2 2.06570 -0.00006 0.00000 -0.00060 -0.00060 2.06510 R3 2.81449 -0.00004 0.00000 -0.00043 -0.00043 2.81406 R4 4.08306 0.00009 0.00000 0.00553 0.00554 4.08859 R5 5.15434 -0.00005 0.00000 0.00290 0.00290 5.15724 R6 5.13926 -0.00009 0.00000 0.00653 0.00653 5.14579 R7 4.84219 -0.00009 0.00000 -0.00191 -0.00191 4.84028 R8 2.06517 0.00003 0.00000 0.00024 0.00024 2.06540 R9 2.81344 0.00011 0.00000 0.00089 0.00089 2.81433 R10 4.09110 -0.00031 0.00000 -0.00694 -0.00694 4.08415 R11 4.53456 -0.00010 0.00000 0.00115 0.00115 4.53571 R12 5.04197 0.00003 0.00000 -0.00228 -0.00228 5.03968 R13 4.54058 -0.00006 0.00000 -0.00726 -0.00726 4.53332 R14 2.30657 -0.00007 0.00000 -0.00011 -0.00011 2.30646 R15 2.66276 0.00000 0.00000 -0.00029 -0.00030 2.66247 R16 2.30650 -0.00004 0.00000 -0.00001 -0.00001 2.30649 R17 2.66244 -0.00001 0.00000 0.00017 0.00017 2.66261 R18 2.64027 -0.00004 0.00000 0.00005 0.00005 2.64032 R19 2.07989 -0.00001 0.00000 -0.00003 -0.00003 2.07986 R20 2.63304 -0.00013 0.00000 -0.00062 -0.00062 2.63242 R21 2.07988 -0.00001 0.00000 -0.00003 -0.00003 2.07986 R22 2.63256 -0.00004 0.00000 0.00014 0.00014 2.63270 R23 2.81644 0.00001 0.00000 0.00030 0.00030 2.81673 R24 2.08319 -0.00004 0.00000 -0.00005 -0.00005 2.08313 R25 2.12092 0.00001 0.00000 0.00014 0.00014 2.12106 R26 2.12829 -0.00001 0.00000 -0.00026 -0.00026 2.12804 R27 2.87785 -0.00004 0.00000 0.00012 0.00012 2.87797 R28 2.81696 0.00005 0.00000 -0.00043 -0.00043 2.81653 R29 2.08356 -0.00009 0.00000 -0.00047 -0.00047 2.08310 R30 2.12092 0.00006 0.00000 0.00002 0.00002 2.12094 R31 2.12805 0.00000 0.00000 0.00003 0.00003 2.12808 A1 2.20047 0.00000 0.00000 0.00151 0.00151 2.20198 A2 1.86710 0.00004 0.00000 0.00039 0.00039 1.86749 A3 2.10275 -0.00002 0.00000 0.00029 0.00028 2.10303 A4 2.20104 0.00005 0.00000 0.00055 0.00055 2.20158 A5 1.86784 -0.00006 0.00000 -0.00045 -0.00045 1.86739 A6 2.10378 0.00001 0.00000 -0.00110 -0.00111 2.10267 A7 2.35239 0.00000 0.00000 -0.00035 -0.00035 2.35204 A8 1.90268 0.00001 0.00000 0.00010 0.00010 1.90278 A9 2.02807 -0.00001 0.00000 0.00025 0.00025 2.02833 A10 2.35210 -0.00002 0.00000 0.00004 0.00004 2.35214 A11 1.90276 0.00001 0.00000 0.00004 0.00004 1.90280 A12 2.02829 0.00000 0.00000 -0.00009 -0.00009 2.02820 A13 1.88435 -0.00001 0.00000 -0.00007 -0.00007 1.88427 A14 2.10017 0.00001 0.00000 -0.00001 -0.00001 2.10016 A15 2.06349 -0.00003 0.00000 -0.00036 -0.00036 2.06313 A16 2.10689 0.00002 0.00000 0.00033 0.00033 2.10722 A17 2.10014 0.00001 0.00000 0.00004 0.00004 2.10018 A18 2.06319 -0.00001 0.00000 0.00000 0.00000 2.06319 A19 2.10721 0.00000 0.00000 -0.00006 -0.00006 2.10715 A20 2.09239 0.00005 0.00000 0.00033 0.00033 2.09272 A21 2.09400 -0.00001 0.00000 -0.00018 -0.00018 2.09382 A22 2.02920 -0.00002 0.00000 -0.00008 -0.00008 2.02912 A23 1.92231 -0.00002 0.00000 -0.00081 -0.00081 1.92150 A24 1.87452 0.00002 0.00000 0.00109 0.00109 1.87561 A25 1.98222 -0.00003 0.00000 -0.00035 -0.00035 1.98187 A26 1.85714 0.00003 0.00000 0.00027 0.00027 1.85740 A27 1.91946 -0.00002 0.00000 -0.00057 -0.00057 1.91889 A28 1.90338 0.00002 0.00000 0.00047 0.00047 1.90385 A29 2.09277 0.00008 0.00000 0.00029 0.00028 2.09306 A30 2.09335 -0.00004 0.00000 0.00083 0.00082 2.09418 A31 2.02821 -0.00001 0.00000 0.00084 0.00084 2.02904 A32 1.98201 -0.00005 0.00000 -0.00006 -0.00006 1.98195 A33 1.92007 -0.00010 0.00000 -0.00145 -0.00145 1.91862 A34 1.90355 0.00003 0.00000 0.00014 0.00014 1.90369 A35 1.92045 0.00011 0.00000 0.00137 0.00137 1.92182 A36 1.87554 0.00002 0.00000 -0.00037 -0.00037 1.87517 A37 1.85747 -0.00001 0.00000 0.00044 0.00044 1.85790 D1 -0.00344 0.00000 0.00000 0.00533 0.00533 0.00189 D2 2.64539 0.00001 0.00000 0.00287 0.00287 2.64826 D3 -2.64718 -0.00006 0.00000 0.00085 0.00085 -2.64633 D4 0.00165 -0.00006 0.00000 -0.00161 -0.00161 0.00004 D5 3.12472 0.00002 0.00000 0.00110 0.00110 3.12582 D6 -0.00696 0.00005 0.00000 0.00136 0.00136 -0.00560 D7 0.44748 -0.00004 0.00000 -0.00349 -0.00349 0.44399 D8 -2.68420 -0.00001 0.00000 -0.00324 -0.00323 -2.68744 D9 -3.12712 0.00000 0.00000 0.00112 0.00112 -3.12600 D10 0.00417 0.00004 0.00000 0.00136 0.00136 0.00554 D11 -0.44528 0.00002 0.00000 -0.00063 -0.00063 -0.44591 D12 2.68601 0.00007 0.00000 -0.00039 -0.00038 2.68563 D13 -0.00854 -0.00001 0.00000 -0.00051 -0.00051 -0.00905 D14 3.12491 0.00003 0.00000 -0.00032 -0.00032 3.12459 D15 0.00957 -0.00003 0.00000 -0.00050 -0.00050 0.00907 D16 -3.12418 0.00000 0.00000 -0.00030 -0.00030 -3.12448 D17 -0.00100 0.00001 0.00000 0.00115 0.00115 0.00015 D18 -2.97373 0.00002 0.00000 0.00132 0.00132 -2.97241 D19 2.97170 -0.00002 0.00000 0.00091 0.00091 2.97261 D20 -0.00103 -0.00001 0.00000 0.00108 0.00108 0.00005 D21 0.58798 0.00002 0.00000 0.00023 0.00023 0.58822 D22 -2.95831 0.00008 0.00000 0.00592 0.00592 -2.95239 D23 -2.72318 -0.00001 0.00000 -0.00004 -0.00004 -2.72322 D24 0.01371 0.00005 0.00000 0.00564 0.00564 0.01935 D25 -0.58836 0.00001 0.00000 -0.00023 -0.00023 -0.58858 D26 2.95417 -0.00006 0.00000 -0.00039 -0.00039 2.95377 D27 2.72281 0.00002 0.00000 -0.00007 -0.00007 2.72274 D28 -0.01785 -0.00005 0.00000 -0.00024 -0.00024 -0.01809 D29 2.72686 -0.00007 0.00000 -0.00354 -0.00354 2.72331 D30 -1.54080 -0.00003 0.00000 -0.00304 -0.00304 -1.54384 D31 0.56524 -0.00001 0.00000 -0.00191 -0.00191 0.56332 D32 -0.80127 0.00000 0.00000 -0.00341 -0.00341 -0.80468 D33 1.21425 0.00004 0.00000 -0.00291 -0.00291 1.21135 D34 -2.96289 0.00006 0.00000 -0.00178 -0.00178 -2.96467 D35 -0.00352 -0.00001 0.00000 0.00281 0.00281 -0.00071 D36 2.15753 0.00003 0.00000 0.00345 0.00344 2.16098 D37 -2.09450 -0.00002 0.00000 0.00323 0.00323 -2.09127 D38 -2.16668 0.00005 0.00000 0.00457 0.00457 -2.16212 D39 -0.00564 0.00009 0.00000 0.00520 0.00520 -0.00043 D40 2.02552 0.00004 0.00000 0.00499 0.00499 2.03050 D41 2.08620 0.00001 0.00000 0.00430 0.00430 2.09049 D42 -2.03594 0.00005 0.00000 0.00493 0.00493 -2.03101 D43 -0.00479 0.00000 0.00000 0.00471 0.00471 -0.00008 D44 -0.55994 -0.00001 0.00000 -0.00235 -0.00235 -0.56229 D45 -2.72077 0.00007 0.00000 -0.00145 -0.00145 -2.72222 D46 1.54689 0.00001 0.00000 -0.00248 -0.00248 1.54442 D47 2.97177 -0.00007 0.00000 -0.00784 -0.00784 2.96393 D48 0.81093 0.00001 0.00000 -0.00694 -0.00694 0.80400 D49 -1.20459 -0.00004 0.00000 -0.00796 -0.00796 -1.21255 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.009321 0.001800 NO RMS Displacement 0.002898 0.001200 NO Predicted change in Energy=-3.175104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521679 -0.799144 -0.781668 2 6 0 0.584407 0.607817 -0.805007 3 1 0 1.056131 -1.457123 -0.091998 4 1 0 1.177810 1.237772 -0.137473 5 6 0 0.321372 1.032020 -2.208153 6 8 0 0.269926 2.105815 -2.786083 7 6 0 0.219962 -1.244578 -2.170220 8 8 0 0.072505 -2.328093 -2.712412 9 8 0 0.099128 -0.112095 -2.999767 10 6 0 -2.179435 -0.669934 -0.658370 11 6 0 -2.115799 0.725618 -0.681721 12 1 0 -2.769898 -1.212081 -1.412544 13 1 0 -2.655746 1.293779 -1.454379 14 6 0 -1.199995 1.357272 0.156860 15 6 0 -0.883660 0.768732 1.489261 16 1 0 -0.997211 2.434362 0.038867 17 1 0 0.128609 1.111863 1.831883 18 1 0 -1.626805 1.183218 2.226863 19 6 0 -1.323718 -1.353779 0.202209 20 6 0 -0.952578 -0.752454 1.514492 21 1 0 0.025248 -1.173867 1.869378 22 1 0 -1.218648 -2.448008 0.120052 23 1 0 -1.729037 -1.073258 2.264406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408552 0.000000 3 H 1.092804 2.234923 0.000000 4 H 2.234843 1.092965 2.698023 0.000000 5 C 2.329838 1.489281 3.348704 2.250230 0.000000 6 O 3.538339 2.503510 4.535497 2.931362 1.220527 7 C 1.489134 2.329806 2.250192 3.348372 2.279171 8 O 2.503441 3.538334 2.931328 4.535130 3.406842 9 O 2.360201 2.360242 3.343662 3.343415 1.408916 10 C 2.707012 3.048437 3.377770 3.896378 3.398898 11 C 3.048144 2.705585 3.895289 3.377332 2.892003 12 H 3.376833 3.864258 4.054921 4.817882 3.901914 13 H 3.863792 3.375028 4.816801 4.053828 3.082194 14 C 2.914640 2.161241 3.615640 2.398931 2.830837 15 C 3.096826 2.728512 3.349268 2.667568 3.897730 16 H 3.665497 2.559278 4.401931 2.488702 2.958771 17 H 3.261457 2.723050 3.340853 2.234958 4.045421 18 H 4.194878 3.796416 4.421160 3.668641 4.846403 19 C 2.163591 2.916039 2.400192 3.617895 3.769378 20 C 2.729096 3.097214 2.666886 3.350902 4.320346 21 H 2.723033 3.261808 2.233820 3.342433 4.645416 22 H 2.561365 3.666716 2.490269 4.403896 4.461255 23 H 3.797292 4.195155 3.668399 4.422628 5.351650 6 7 8 9 10 6 O 0.000000 7 C 3.406893 0.000000 8 O 4.438913 1.220542 0.000000 9 O 2.234717 1.408995 2.234710 0.000000 10 C 4.269814 2.893616 3.469844 3.314389 0.000000 11 C 3.467703 3.398983 4.270543 3.313760 1.397197 12 H 4.704846 3.084541 3.318794 3.458404 1.100614 13 H 3.315477 3.901971 4.705737 3.457461 2.171789 14 C 3.373707 3.768449 4.840857 3.716323 2.394465 15 C 4.625702 4.320093 5.306471 4.679007 2.891558 16 H 3.113505 4.460513 5.603107 4.113356 3.394178 17 H 4.725835 4.645212 5.699743 4.984354 3.834478 18 H 5.438602 5.351550 6.293918 5.654586 3.473347 19 C 4.841320 2.832543 3.375463 3.717382 1.393015 20 C 5.306521 3.897967 4.626031 4.679176 2.496661 21 H 5.699956 4.044907 4.725175 4.984115 3.391767 22 H 5.603461 2.960269 3.115174 4.114158 2.165779 23 H 6.293631 4.847046 5.439567 5.654868 2.984651 11 12 13 14 15 11 C 0.000000 12 H 2.171780 0.000000 13 H 1.100612 2.508808 0.000000 14 C 1.393163 3.395468 2.172402 0.000000 15 C 2.496636 3.987730 3.475770 1.490550 0.000000 16 H 2.165709 4.306456 2.506282 1.102347 2.211530 17 H 3.391867 4.932380 4.311061 2.152003 1.122416 18 H 2.984690 4.504376 3.823936 2.120701 1.126108 19 C 2.394289 2.172313 3.395312 2.714251 2.520953 20 C 2.891563 3.475838 3.987737 2.520977 1.522955 21 H 3.834089 4.311069 4.931974 3.292507 2.178140 22 H 3.394057 2.506540 4.306397 3.805503 3.512031 23 H 3.473500 3.823954 4.504554 3.260231 2.169893 16 17 18 19 20 16 H 0.000000 17 H 2.496274 0.000000 18 H 2.597899 1.800716 0.000000 19 C 3.805693 3.293096 3.259975 0.000000 20 C 3.512159 2.178389 2.169995 1.490444 0.000000 21 H 4.173190 2.288373 2.900504 2.152099 1.122354 22 H 4.888063 4.173505 4.217943 1.102328 2.211370 23 H 4.218055 2.900461 2.259102 2.120290 1.126132 21 22 23 21 H 0.000000 22 H 2.496168 0.000000 23 H 1.801023 2.597824 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 0.277664 0.704346 -1.025968 2 6 0 0.277615 -0.704206 -1.025776 3 1 0 -0.141846 1.349116 -1.802179 4 1 0 -0.140653 -1.348907 -1.802940 5 6 0 1.467451 -1.139399 -0.242925 6 8 0 1.949918 -2.219242 0.058488 7 6 0 1.467406 1.139772 -0.243383 8 8 0 1.950057 2.219671 0.057595 9 8 0 2.155520 0.000244 0.218398 10 6 0 -0.846958 0.697990 1.436367 11 6 0 -0.846291 -0.699207 1.435321 12 1 0 -0.350049 1.253418 2.246263 13 1 0 -0.348982 -1.255389 2.244451 14 6 0 -1.303169 -1.357176 0.295478 15 6 0 -2.402272 -0.761384 -0.516154 16 1 0 -1.152693 -2.444055 0.189562 17 1 0 -2.353982 -1.143676 -1.570354 18 1 0 -3.376472 -1.129994 -0.088158 19 6 0 -1.304489 1.357074 0.297611 20 6 0 -2.402626 0.761571 -0.515343 21 1 0 -2.354054 1.144697 -1.569161 22 1 0 -1.154108 2.444007 0.192308 23 1 0 -3.377105 1.129108 -0.086998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580208 0.8577374 0.6507361 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.5463637037 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 204.351939 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.127D+00 DiagD=T ESCF= 32.071259 Diff=-0.172D+03 RMSDP= 0.348D-01. It= 3 PL= 0.476D-01 DiagD=T ESCF= 5.060807 Diff=-0.270D+02 RMSDP= 0.217D-01. It= 4 PL= 0.284D-01 DiagD=F ESCF= -3.038850 Diff=-0.810D+01 RMSDP= 0.471D-02. It= 5 PL= 0.135D-01 DiagD=F ESCF= -1.251569 Diff= 0.179D+01 RMSDP= 0.227D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.352532 Diff=-0.101D+00 RMSDP= 0.362D-02. It= 7 PL= 0.333D-02 DiagD=F ESCF= -1.505536 Diff=-0.153D+00 RMSDP= 0.352D-03. It= 8 PL= 0.983D-03 DiagD=F ESCF= -1.402629 Diff= 0.103D+00 RMSDP= 0.218D-03. It= 9 PL= 0.543D-03 DiagD=F ESCF= -1.403552 Diff=-0.923D-03 RMSDP= 0.242D-03. It= 10 PL= 0.810D-04 DiagD=F ESCF= -1.404296 Diff=-0.744D-03 RMSDP= 0.252D-04. It= 11 PL= 0.480D-04 DiagD=F ESCF= -1.403903 Diff= 0.393D-03 RMSDP= 0.173D-04. It= 12 PL= 0.299D-04 DiagD=F ESCF= -1.403908 Diff=-0.497D-05 RMSDP= 0.311D-04. It= 13 PL= 0.809D-05 DiagD=F ESCF= -1.403918 Diff=-0.101D-04 RMSDP= 0.455D-05. It= 14 PL= 0.734D-05 DiagD=F ESCF= -1.403913 Diff= 0.536D-05 RMSDP= 0.303D-05. It= 15 PL= 0.507D-05 DiagD=F ESCF= -1.403913 Diff=-0.143D-06 RMSDP= 0.612D-05. It= 16 PL= 0.115D-05 DiagD=F ESCF= -1.403913 Diff=-0.371D-06 RMSDP= 0.772D-06. It= 17 PL= 0.110D-05 DiagD=F ESCF= -1.403913 Diff= 0.208D-06 RMSDP= 0.492D-06. It= 18 PL= 0.783D-06 DiagD=F ESCF= -1.403913 Diff=-0.383D-08 RMSDP= 0.114D-05. It= 19 PL= 0.214D-06 DiagD=F ESCF= -1.403913 Diff=-0.125D-07 RMSDP= 0.103D-06. It= 20 PL= 0.157D-06 DiagD=F ESCF= -1.403913 Diff= 0.782D-08 RMSDP= 0.589D-07. Energy= -0.051593856698 NIter= 21. Dipole moment= -2.305271 -0.000750 -0.758625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098653 0.000019829 -0.000006892 2 6 0.000033424 0.000008161 0.000020587 3 1 0.000009257 -0.000017838 0.000060534 4 1 -0.000029132 -0.000018710 0.000029661 5 6 -0.000012542 -0.000016555 0.000028086 6 8 0.000001914 0.000016467 -0.000007414 7 6 -0.000026647 -0.000017684 0.000029167 8 8 -0.000001277 0.000005284 0.000003450 9 8 -0.000000838 0.000000165 0.000002421 10 6 0.000004850 0.000021477 -0.000037308 11 6 -0.000025048 0.000005285 -0.000000149 12 1 -0.000004201 -0.000000984 0.000002142 13 1 -0.000001968 0.000001770 -0.000000101 14 6 -0.000005255 0.000017630 -0.000009684 15 6 0.000036113 0.000021851 -0.000014141 16 1 -0.000010400 0.000016547 0.000009357 17 1 0.000017810 -0.000001099 -0.000040585 18 1 -0.000018526 -0.000004095 -0.000016659 19 6 0.000144691 -0.000050294 -0.000054519 20 6 -0.000029850 0.000063006 0.000013269 21 1 0.000019684 -0.000051704 -0.000023659 22 1 -0.000023123 -0.000012838 -0.000004975 23 1 0.000019715 -0.000005672 0.000017412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144691 RMS 0.000030925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138760 RMS 0.000034792 Search for a saddle point. Step number 8 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 Eigenvalues --- -0.06614 0.00135 0.00805 0.00973 0.01030 Eigenvalues --- 0.01303 0.01471 0.01577 0.01946 0.02212 Eigenvalues --- 0.02399 0.02878 0.03301 0.03443 0.03979 Eigenvalues --- 0.04224 0.04358 0.04581 0.05142 0.06095 Eigenvalues --- 0.07285 0.08082 0.08409 0.08794 0.08836 Eigenvalues --- 0.10309 0.10437 0.11016 0.11208 0.11417 Eigenvalues --- 0.12455 0.13039 0.16187 0.17337 0.18167 Eigenvalues --- 0.19341 0.21247 0.26504 0.29363 0.31462 Eigenvalues --- 0.31540 0.32220 0.32823 0.33367 0.34373 Eigenvalues --- 0.35197 0.35747 0.36026 0.36608 0.39388 Eigenvalues --- 0.39999 0.40210 0.42215 0.43690 0.45899 Eigenvalues --- 0.46771 0.50882 0.58683 0.67225 0.71537 Eigenvalues --- 1.17476 1.18714 2.497151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13486 -0.01729 -0.00086 0.44180 0.15622 R6 R7 R8 R9 R10 1 -0.05060 0.20702 -0.02160 0.00345 0.51680 R11 R12 R13 R14 R15 1 0.13900 -0.05119 0.17749 -0.00275 0.00361 R16 R17 R18 R19 R20 1 -0.00213 0.00237 0.11249 0.00071 -0.11701 R21 R22 R23 R24 R25 1 0.00087 -0.11242 -0.01539 -0.00035 -0.00059 R26 R27 R28 R29 R30 1 0.00181 0.00447 -0.01591 -0.01898 0.00673 R31 A1 A2 A3 A4 1 0.00332 0.07988 0.02212 -0.00815 0.05830 A5 A6 A7 A8 A9 1 0.02067 0.01196 0.00769 -0.01421 0.00661 A10 A11 A12 A13 A14 1 0.00583 -0.01283 0.00706 -0.01519 -0.03405 A15 A16 A17 A18 A19 1 0.00986 0.02197 -0.03582 0.01676 0.01790 A20 A21 A22 A23 A24 1 0.02629 0.01773 -0.00372 0.01006 -0.01658 A25 A26 A27 A28 A29 1 0.01056 -0.00403 0.00751 -0.00930 0.03327 A30 A31 A32 A33 A34 1 0.03254 -0.00174 0.01803 -0.00216 -0.00818 A35 A36 A37 D1 D2 1 0.02658 -0.02864 -0.00833 -0.00914 0.17872 D3 D4 D5 D6 D7 1 -0.19679 -0.00892 0.04859 0.04032 -0.15548 D8 D9 D10 D11 D12 1 -0.16375 -0.03751 -0.02525 0.15315 0.16541 D13 D14 D15 D16 D17 1 0.05068 0.06042 -0.05626 -0.06282 0.00640 D18 D19 D20 D21 D22 1 0.01220 -0.00602 -0.00021 -0.11579 0.06642 D23 D24 D25 D26 D27 1 -0.13392 0.04830 0.10394 -0.00948 0.11519 D28 D29 D30 D31 D32 1 0.00177 -0.06247 -0.07120 -0.08780 0.05135 D33 D34 D35 D36 D37 1 0.04262 0.02602 -0.02253 0.02383 0.00786 D38 D39 D40 D41 D42 1 -0.04920 -0.00284 -0.01881 -0.04323 0.00313 D43 D44 D45 D46 D47 1 -0.01285 0.12111 0.09031 0.10221 -0.06177 D48 D49 1 -0.09257 -0.08067 RFO step: Lambda0=1.975881137D-08 Lambda=-7.43334061D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064787 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66178 -0.00005 0.00000 -0.00010 -0.00010 2.66167 R2 2.06510 0.00009 0.00000 0.00020 0.00020 2.06530 R3 2.81406 -0.00003 0.00000 0.00009 0.00009 2.81415 R4 4.08859 0.00005 0.00000 -0.00212 -0.00212 4.08647 R5 5.15724 -0.00005 0.00000 -0.00170 -0.00170 5.15555 R6 5.14579 -0.00014 0.00000 -0.00171 -0.00171 5.14407 R7 4.84028 -0.00004 0.00000 -0.00139 -0.00139 4.83889 R8 2.06540 -0.00002 0.00000 -0.00011 -0.00011 2.06529 R9 2.81433 -0.00002 0.00000 -0.00021 -0.00021 2.81413 R10 4.08415 -0.00008 0.00000 0.00246 0.00246 4.08662 R11 4.53571 -0.00011 0.00000 -0.00138 -0.00138 4.53433 R12 5.03968 0.00009 0.00000 -0.00143 -0.00143 5.03826 R13 4.53332 0.00002 0.00000 0.00096 0.00096 4.53428 R14 2.30646 0.00002 0.00000 0.00002 0.00002 2.30648 R15 2.66247 0.00001 0.00000 0.00010 0.00010 2.66257 R16 2.30649 -0.00001 0.00000 -0.00001 -0.00001 2.30648 R17 2.66261 0.00001 0.00000 -0.00005 -0.00005 2.66257 R18 2.64032 0.00002 0.00000 0.00009 0.00009 2.64041 R19 2.07986 0.00000 0.00000 0.00000 0.00000 2.07986 R20 2.63242 0.00006 0.00000 0.00008 0.00008 2.63250 R21 2.07986 0.00000 0.00000 0.00001 0.00001 2.07987 R22 2.63270 0.00000 0.00000 -0.00021 -0.00021 2.63249 R23 2.81673 0.00000 0.00000 -0.00006 -0.00006 2.81667 R24 2.08313 0.00001 0.00000 0.00001 0.00001 2.08314 R25 2.12106 0.00000 0.00000 0.00001 0.00001 2.12106 R26 2.12804 0.00000 0.00000 0.00001 0.00001 2.12804 R27 2.87797 0.00006 0.00000 -0.00001 -0.00001 2.87796 R28 2.81653 0.00009 0.00000 0.00014 0.00014 2.81667 R29 2.08310 0.00003 0.00000 0.00005 0.00005 2.08315 R30 2.12094 0.00006 0.00000 0.00008 0.00008 2.12102 R31 2.12808 0.00000 0.00000 -0.00002 -0.00002 2.12806 A1 2.20198 -0.00008 0.00000 -0.00026 -0.00026 2.20172 A2 1.86749 0.00004 0.00000 -0.00003 -0.00003 1.86746 A3 2.10303 0.00005 0.00000 0.00018 0.00018 2.10322 A4 2.20158 -0.00001 0.00000 0.00017 0.00017 2.20176 A5 1.86739 -0.00001 0.00000 0.00010 0.00010 1.86749 A6 2.10267 0.00004 0.00000 0.00045 0.00045 2.10312 A7 2.35204 0.00000 0.00000 0.00010 0.00010 2.35213 A8 1.90278 0.00000 0.00000 -0.00004 -0.00004 1.90275 A9 2.02833 0.00000 0.00000 -0.00006 -0.00006 2.02827 A10 2.35214 0.00001 0.00000 -0.00002 -0.00002 2.35213 A11 1.90280 -0.00003 0.00000 -0.00005 -0.00005 1.90275 A12 2.02820 0.00001 0.00000 0.00007 0.00007 2.02827 A13 1.88427 0.00000 0.00000 0.00001 0.00001 1.88428 A14 2.10016 -0.00002 0.00000 -0.00004 -0.00004 2.10013 A15 2.06313 0.00004 0.00000 0.00009 0.00009 2.06322 A16 2.10722 -0.00002 0.00000 -0.00003 -0.00003 2.10719 A17 2.10018 0.00000 0.00000 -0.00007 -0.00007 2.10011 A18 2.06319 0.00000 0.00000 0.00008 0.00008 2.06327 A19 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A20 2.09272 -0.00001 0.00000 0.00030 0.00030 2.09302 A21 2.09382 0.00001 0.00000 0.00009 0.00009 2.09392 A22 2.02912 0.00000 0.00000 -0.00004 -0.00004 2.02908 A23 1.92150 -0.00002 0.00000 -0.00015 -0.00015 1.92135 A24 1.87561 -0.00004 0.00000 -0.00011 -0.00011 1.87551 A25 1.98187 0.00007 0.00000 0.00011 0.00011 1.98198 A26 1.85740 0.00003 0.00000 0.00021 0.00021 1.85762 A27 1.91889 0.00000 0.00000 0.00003 0.00003 1.91892 A28 1.90385 -0.00003 0.00000 -0.00008 -0.00008 1.90376 A29 2.09306 -0.00002 0.00000 -0.00017 -0.00017 2.09289 A30 2.09418 -0.00001 0.00000 -0.00020 -0.00020 2.09398 A31 2.02904 0.00002 0.00000 0.00008 0.00008 2.02912 A32 1.98195 -0.00005 0.00000 0.00005 0.00005 1.98200 A33 1.91862 0.00006 0.00000 0.00033 0.00033 1.91895 A34 1.90369 -0.00001 0.00000 0.00002 0.00002 1.90371 A35 1.92182 0.00002 0.00000 -0.00043 -0.00043 1.92139 A36 1.87517 0.00003 0.00000 0.00018 0.00018 1.87535 A37 1.85790 -0.00005 0.00000 -0.00016 -0.00016 1.85774 D1 0.00189 -0.00001 0.00000 -0.00157 -0.00157 0.00032 D2 2.64826 0.00003 0.00000 0.00005 0.00005 2.64831 D3 -2.64633 -0.00005 0.00000 -0.00142 -0.00142 -2.64775 D4 0.00004 0.00000 0.00000 0.00020 0.00020 0.00024 D5 3.12582 0.00000 0.00000 -0.00015 -0.00015 3.12567 D6 -0.00560 0.00000 0.00000 -0.00021 -0.00021 -0.00581 D7 0.44399 0.00001 0.00000 0.00013 0.00013 0.44412 D8 -2.68744 0.00001 0.00000 0.00007 0.00007 -2.68737 D9 -3.12600 -0.00001 0.00000 -0.00007 -0.00007 -3.12607 D10 0.00554 0.00000 0.00000 -0.00012 -0.00012 0.00541 D11 -0.44591 0.00002 0.00000 0.00136 0.00136 -0.44456 D12 2.68563 0.00002 0.00000 0.00130 0.00130 2.68693 D13 -0.00905 0.00000 0.00000 -0.00001 -0.00001 -0.00906 D14 3.12459 0.00001 0.00000 -0.00005 -0.00005 3.12454 D15 0.00907 0.00000 0.00000 0.00013 0.00013 0.00920 D16 -3.12448 0.00000 0.00000 0.00009 0.00009 -3.12439 D17 0.00015 -0.00001 0.00000 -0.00013 -0.00013 0.00002 D18 -2.97241 -0.00001 0.00000 -0.00021 -0.00021 -2.97262 D19 2.97261 0.00002 0.00000 0.00007 0.00007 2.97268 D20 0.00005 0.00002 0.00000 -0.00001 -0.00001 0.00004 D21 0.58822 -0.00002 0.00000 -0.00016 -0.00016 0.58806 D22 -2.95239 -0.00004 0.00000 -0.00096 -0.00096 -2.95335 D23 -2.72322 0.00001 0.00000 0.00004 0.00004 -2.72318 D24 0.01935 -0.00001 0.00000 -0.00076 -0.00076 0.01860 D25 -0.58858 0.00001 0.00000 0.00073 0.00073 -0.58785 D26 2.95377 0.00001 0.00000 -0.00026 -0.00026 2.95351 D27 2.72274 0.00001 0.00000 0.00066 0.00066 2.72340 D28 -0.01809 0.00001 0.00000 -0.00033 -0.00033 -0.01842 D29 2.72331 0.00000 0.00000 -0.00136 -0.00136 2.72196 D30 -1.54384 0.00000 0.00000 -0.00125 -0.00125 -1.54509 D31 0.56332 -0.00003 0.00000 -0.00136 -0.00136 0.56197 D32 -0.80468 0.00000 0.00000 -0.00038 -0.00038 -0.80506 D33 1.21135 0.00000 0.00000 -0.00026 -0.00026 1.21108 D34 -2.96467 -0.00002 0.00000 -0.00037 -0.00037 -2.96505 D35 -0.00071 0.00002 0.00000 0.00123 0.00123 0.00052 D36 2.16098 0.00006 0.00000 0.00095 0.00095 2.16192 D37 -2.09127 0.00002 0.00000 0.00095 0.00095 -2.09032 D38 -2.16212 0.00001 0.00000 0.00133 0.00133 -2.16079 D39 -0.00043 0.00004 0.00000 0.00105 0.00105 0.00061 D40 2.03050 0.00001 0.00000 0.00105 0.00105 2.03156 D41 2.09049 -0.00001 0.00000 0.00110 0.00110 2.09159 D42 -2.03101 0.00002 0.00000 0.00082 0.00082 -2.03019 D43 -0.00008 -0.00001 0.00000 0.00083 0.00083 0.00075 D44 -0.56229 0.00001 0.00000 -0.00050 -0.00050 -0.56279 D45 -2.72222 -0.00004 0.00000 -0.00063 -0.00063 -2.72286 D46 1.54442 -0.00001 0.00000 -0.00032 -0.00032 1.54410 D47 2.96393 0.00004 0.00000 0.00033 0.00033 2.96427 D48 0.80400 -0.00001 0.00000 0.00020 0.00020 0.80419 D49 -1.21255 0.00002 0.00000 0.00052 0.00052 -1.21203 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002466 0.001800 NO RMS Displacement 0.000648 0.001200 YES Predicted change in Energy=-3.617880D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521590 -0.799278 -0.781223 2 6 0 0.584827 0.607601 -0.804783 3 1 0 1.056122 -1.457188 -0.091378 4 1 0 1.177449 1.237621 -0.136715 5 6 0 0.321601 1.031808 -2.207778 6 8 0 0.270335 2.105553 -2.785839 7 6 0 0.219598 -1.244795 -2.169739 8 8 0 0.071832 -2.328337 -2.711783 9 8 0 0.098861 -0.112341 -2.999299 10 6 0 -2.179108 -0.669839 -0.658834 11 6 0 -2.116196 0.725800 -0.681749 12 1 0 -2.769388 -1.212018 -1.413133 13 1 0 -2.656454 1.293856 -1.454275 14 6 0 -1.200910 1.357717 0.157019 15 6 0 -0.883388 0.768863 1.488962 16 1 0 -0.998485 2.434905 0.039240 17 1 0 0.129245 1.111933 1.830578 18 1 0 -1.625948 1.183209 2.227239 19 6 0 -1.323134 -1.353640 0.201597 20 6 0 -0.952351 -0.752319 1.514067 21 1 0 0.025360 -1.174150 1.868909 22 1 0 -1.218390 -2.447930 0.119466 23 1 0 -1.728821 -1.073180 2.263927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408496 0.000000 3 H 1.092912 2.234820 0.000000 4 H 2.234838 1.092905 2.697920 0.000000 5 C 2.329792 1.489172 3.348697 2.250364 0.000000 6 O 3.538312 2.503467 4.535493 2.931556 1.220537 7 C 1.489182 2.329779 2.250437 3.348591 2.279205 8 O 2.503471 3.538297 2.931595 4.535353 3.406903 9 O 2.360178 2.360165 3.343795 3.343671 1.408970 10 C 2.706567 3.048359 3.377667 3.895830 3.398290 11 C 3.048553 2.706406 3.895840 3.377443 2.892275 12 H 3.376418 3.864177 4.054833 4.817416 3.901336 13 H 3.864476 3.376195 4.817567 4.054373 3.083058 14 C 2.915464 2.162544 3.616571 2.399436 2.831346 15 C 3.096251 2.728173 3.348802 2.666385 3.897053 16 H 3.666569 2.560916 4.403051 2.489807 2.959796 17 H 3.260087 2.721587 3.339671 2.232660 4.043728 18 H 4.194403 3.796315 4.420540 3.667461 4.846157 19 C 2.162466 2.915405 2.399461 3.616905 3.768369 20 C 2.728198 3.096671 2.666132 3.349775 4.319513 21 H 2.722127 3.261330 2.232780 3.341628 4.644716 22 H 2.560630 3.666347 2.489865 4.403290 4.460517 23 H 3.796355 4.194637 3.667537 4.421458 5.350827 6 7 8 9 10 6 O 0.000000 7 C 3.406903 0.000000 8 O 4.438949 1.220537 0.000000 9 O 2.234731 1.408971 2.234733 0.000000 10 C 4.269276 2.892611 3.468710 3.313265 0.000000 11 C 3.467916 3.399013 4.270394 3.313608 1.397244 12 H 4.704307 3.083433 3.317407 3.457175 1.100616 13 H 3.316324 3.902347 4.705864 3.457781 2.171793 14 C 3.374053 3.768915 4.841167 3.716560 2.394467 15 C 4.625120 4.319432 5.305785 4.678228 2.891674 16 H 3.114393 4.461335 5.603765 4.114043 3.394203 17 H 4.724245 4.643799 5.698404 4.982718 3.834107 18 H 5.438525 5.351136 6.293437 5.654212 3.474074 19 C 4.840447 2.831096 3.373982 3.715996 1.393060 20 C 5.305807 3.896977 4.624997 4.678151 2.496645 21 H 5.699398 4.043934 4.724093 4.983201 3.391681 22 H 5.602794 2.959021 3.113672 4.113006 2.165719 23 H 6.292941 4.845945 5.438333 5.653776 2.984623 11 12 13 14 15 11 C 0.000000 12 H 2.171801 0.000000 13 H 1.100620 2.508755 0.000000 14 C 1.393054 3.395444 2.172316 0.000000 15 C 2.496729 3.987862 3.475921 1.490517 0.000000 16 H 2.165674 4.306452 2.506281 1.102353 2.211479 17 H 3.391591 4.931985 4.310855 2.151864 1.122419 18 H 2.985260 4.505205 3.824622 2.120594 1.126113 19 C 2.394435 2.172340 3.395422 2.714476 2.521052 20 C 2.891536 3.475838 3.987713 2.521034 1.522952 21 H 3.834310 4.310900 4.932214 3.293123 2.178413 22 H 3.394195 2.506379 4.306466 3.805872 3.512193 23 H 3.473240 3.823981 4.504264 3.259910 2.169897 16 17 18 19 20 16 H 0.000000 17 H 2.496181 0.000000 18 H 2.597651 1.800866 0.000000 19 C 3.805894 3.292724 3.260448 0.000000 20 C 3.512214 2.178409 2.169935 1.490518 0.000000 21 H 4.173874 2.288763 2.900407 2.151879 1.122397 22 H 4.888443 4.173326 4.218291 1.102355 2.211511 23 H 4.217735 2.900848 2.259031 2.120482 1.126120 21 22 23 21 H 0.000000 22 H 2.495993 0.000000 23 H 1.800940 2.597920 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -0.277519 -0.704358 -1.026053 2 6 0 -0.277453 0.704138 -1.026237 3 1 0 0.141940 -1.349174 -1.802405 4 1 0 0.141798 1.348746 -1.802865 5 6 0 -1.466951 1.139666 -0.243265 6 8 0 -1.949293 2.219607 0.058038 7 6 0 -1.467259 -1.139539 -0.243238 8 8 0 -1.949977 -2.219342 0.057956 9 8 0 -2.155088 0.000163 0.218466 10 6 0 0.846105 -0.698098 1.436251 11 6 0 0.846526 0.699146 1.435730 12 1 0 0.348843 -1.253410 2.246013 13 1 0 0.349611 1.255345 2.245101 14 6 0 1.303977 1.357230 0.296316 15 6 0 2.402030 0.760871 -0.516257 16 1 0 1.154156 2.444233 0.190668 17 1 0 2.352787 1.143161 -1.570417 18 1 0 3.376740 1.129064 -0.089052 19 6 0 1.303214 -1.357246 0.297308 20 6 0 2.401836 -0.762081 -0.515374 21 1 0 2.353145 -1.145601 -1.569089 22 1 0 1.152657 -2.444209 0.192282 23 1 0 3.376158 -1.129966 -0.087001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578767 0.8579795 0.6508925 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.5631206430 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 204.361994 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.127D+00 DiagD=T ESCF= 32.071091 Diff=-0.172D+03 RMSDP= 0.348D-01. It= 3 PL= 0.476D-01 DiagD=T ESCF= 5.060594 Diff=-0.270D+02 RMSDP= 0.217D-01. It= 4 PL= 0.284D-01 DiagD=F ESCF= -3.039819 Diff=-0.810D+01 RMSDP= 0.471D-02. It= 5 PL= 0.135D-01 DiagD=F ESCF= -1.251608 Diff= 0.179D+01 RMSDP= 0.227D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.352545 Diff=-0.101D+00 RMSDP= 0.362D-02. It= 7 PL= 0.332D-02 DiagD=F ESCF= -1.505583 Diff=-0.153D+00 RMSDP= 0.352D-03. It= 8 PL= 0.983D-03 DiagD=F ESCF= -1.402640 Diff= 0.103D+00 RMSDP= 0.218D-03. It= 9 PL= 0.542D-03 DiagD=F ESCF= -1.403563 Diff=-0.923D-03 RMSDP= 0.242D-03. It= 10 PL= 0.808D-04 DiagD=F ESCF= -1.404307 Diff=-0.744D-03 RMSDP= 0.251D-04. It= 11 PL= 0.479D-04 DiagD=F ESCF= -1.403914 Diff= 0.393D-03 RMSDP= 0.173D-04. It= 12 PL= 0.299D-04 DiagD=F ESCF= -1.403919 Diff=-0.497D-05 RMSDP= 0.311D-04. It= 13 PL= 0.809D-05 DiagD=F ESCF= -1.403929 Diff=-0.101D-04 RMSDP= 0.455D-05. It= 14 PL= 0.733D-05 DiagD=F ESCF= -1.403924 Diff= 0.535D-05 RMSDP= 0.303D-05. It= 15 PL= 0.506D-05 DiagD=F ESCF= -1.403924 Diff=-0.143D-06 RMSDP= 0.612D-05. It= 16 PL= 0.112D-05 DiagD=F ESCF= -1.403924 Diff=-0.371D-06 RMSDP= 0.772D-06. It= 17 PL= 0.109D-05 DiagD=F ESCF= -1.403924 Diff= 0.209D-06 RMSDP= 0.491D-06. It= 18 PL= 0.781D-06 DiagD=F ESCF= -1.403924 Diff=-0.377D-08 RMSDP= 0.114D-05. It= 19 PL= 0.219D-06 DiagD=F ESCF= -1.403924 Diff=-0.124D-07 RMSDP= 0.104D-06. It= 20 PL= 0.153D-06 DiagD=F ESCF= -1.403924 Diff= 0.778D-08 RMSDP= 0.591D-07. Energy= -0.051594268010 NIter= 21. Dipole moment= 2.304800 -0.000152 -0.758701 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008648 0.000017715 -0.000006284 2 6 0.000003924 -0.000007849 0.000008162 3 1 -0.000007760 0.000001482 0.000004181 4 1 -0.000009524 0.000000498 0.000014651 5 6 -0.000000291 0.000001932 -0.000000233 6 8 0.000000538 -0.000001217 0.000000267 7 6 -0.000009651 -0.000002097 0.000011650 8 8 -0.000001047 0.000001665 0.000001683 9 8 0.000000624 -0.000001537 -0.000000331 10 6 0.000008634 -0.000004564 0.000002733 11 6 0.000001301 0.000002653 0.000002289 12 1 0.000001522 0.000000221 -0.000001195 13 1 0.000000294 -0.000000272 -0.000000054 14 6 -0.000011312 0.000000912 -0.000004361 15 6 0.000013295 0.000001217 -0.000005336 16 1 0.000003729 -0.000001631 -0.000001918 17 1 0.000005862 -0.000001848 -0.000010181 18 1 -0.000004330 -0.000001023 -0.000004177 19 6 -0.000004906 -0.000005047 -0.000009030 20 6 -0.000009827 0.000000278 -0.000004957 21 1 0.000010931 -0.000000978 -0.000004999 22 1 -0.000006756 0.000002450 0.000002421 23 1 0.000006102 -0.000002960 0.000005021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017715 RMS 0.000005906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046921 RMS 0.000010718 Search for a saddle point. Step number 9 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 Eigenvalues --- -0.06660 0.00222 0.00790 0.00953 0.01033 Eigenvalues --- 0.01299 0.01474 0.01548 0.01941 0.02214 Eigenvalues --- 0.02399 0.02876 0.03300 0.03435 0.03980 Eigenvalues --- 0.04224 0.04357 0.04579 0.05130 0.06076 Eigenvalues --- 0.07286 0.08083 0.08416 0.08780 0.08831 Eigenvalues --- 0.10308 0.10434 0.11018 0.11207 0.11419 Eigenvalues --- 0.12458 0.13039 0.16165 0.17337 0.18163 Eigenvalues --- 0.19330 0.21211 0.26479 0.29362 0.31460 Eigenvalues --- 0.31539 0.32220 0.32822 0.33369 0.34367 Eigenvalues --- 0.35197 0.35743 0.36023 0.36608 0.39385 Eigenvalues --- 0.40000 0.40210 0.42214 0.43682 0.45889 Eigenvalues --- 0.46758 0.50880 0.58684 0.67220 0.71538 Eigenvalues --- 1.17476 1.18714 2.495261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13526 -0.01696 -0.00080 0.43800 0.15666 R6 R7 R8 R9 R10 1 -0.04647 0.20843 -0.02160 0.00315 0.52081 R11 R12 R13 R14 R15 1 0.13679 -0.04914 0.17605 -0.00277 0.00383 R16 R17 R18 R19 R20 1 -0.00217 0.00226 0.11267 0.00071 -0.11701 R21 R22 R23 R24 R25 1 0.00088 -0.11291 -0.01542 -0.00038 -0.00050 R26 R27 R28 R29 R30 1 0.00174 0.00438 -0.01551 -0.01904 0.00709 R31 A1 A2 A3 A4 1 0.00318 0.07933 0.02217 -0.00831 0.05840 A5 A6 A7 A8 A9 1 0.02083 0.01332 0.00790 -0.01431 0.00650 A10 A11 A12 A13 A14 1 0.00578 -0.01292 0.00720 -0.01520 -0.03400 A15 A16 A17 A18 A19 1 0.00987 0.02200 -0.03584 0.01684 0.01788 A20 A21 A22 A23 A24 1 0.02722 0.01783 -0.00389 0.00926 -0.01660 A25 A26 A27 A28 A29 1 0.01070 -0.00312 0.00736 -0.00931 0.03269 A30 A31 A32 A33 A34 1 0.03177 -0.00191 0.01793 -0.00172 -0.00763 A35 A36 A37 D1 D2 1 0.02555 -0.02797 -0.00886 -0.01540 0.17691 D3 D4 D5 D6 D7 1 -0.20154 -0.00924 0.04855 0.04044 -0.15406 D8 D9 D10 D11 D12 1 -0.16217 -0.03715 -0.02482 0.15722 0.16955 D13 D14 D15 D16 D17 1 0.05033 0.06013 -0.05611 -0.06254 0.00633 D18 D19 D20 D21 D22 1 0.01190 -0.00551 0.00005 -0.11516 0.06225 D23 D24 D25 D26 D27 1 -0.13270 0.04471 0.10565 -0.01051 0.11665 D28 D29 D30 D31 D32 1 0.00049 -0.06790 -0.07598 -0.09252 0.04858 D33 D34 D35 D36 D37 1 0.04051 0.02397 -0.01706 0.02821 0.01216 D38 D39 D40 D41 D42 1 -0.04267 0.00260 -0.01345 -0.03772 0.00756 D43 D44 D45 D46 D47 1 -0.00850 0.11741 0.08692 0.09961 -0.06075 D48 D49 1 -0.09124 -0.07855 RFO step: Lambda0=1.451938195D-09 Lambda=-4.25704178D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020285 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66167 -0.00002 0.00000 0.00000 0.00000 2.66167 R2 2.06530 0.00001 0.00000 0.00000 0.00000 2.06531 R3 2.81415 -0.00001 0.00000 -0.00001 -0.00001 2.81414 R4 4.08647 0.00005 0.00000 -0.00031 -0.00031 4.08616 R5 5.15555 -0.00001 0.00000 -0.00059 -0.00059 5.15496 R6 5.14407 -0.00005 0.00000 -0.00104 -0.00104 5.14304 R7 4.83889 0.00000 0.00000 -0.00010 -0.00010 4.83878 R8 2.06529 0.00000 0.00000 0.00001 0.00001 2.06530 R9 2.81413 0.00000 0.00000 -0.00001 -0.00001 2.81411 R10 4.08662 -0.00003 0.00000 -0.00003 -0.00003 4.08659 R11 4.53433 -0.00004 0.00000 -0.00033 -0.00033 4.53399 R12 5.03826 0.00002 0.00000 -0.00061 -0.00061 5.03765 R13 4.53428 0.00001 0.00000 -0.00010 -0.00010 4.53418 R14 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R15 2.66257 0.00000 0.00000 0.00001 0.00001 2.66258 R16 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R17 2.66257 0.00000 0.00000 0.00000 0.00000 2.66257 R18 2.64041 0.00000 0.00000 -0.00002 -0.00002 2.64039 R19 2.07986 0.00000 0.00000 0.00000 0.00000 2.07986 R20 2.63250 0.00000 0.00000 0.00001 0.00001 2.63251 R21 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R22 2.63249 -0.00001 0.00000 0.00000 0.00000 2.63249 R23 2.81667 0.00000 0.00000 0.00000 0.00000 2.81667 R24 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 R25 2.12106 0.00000 0.00000 0.00000 0.00000 2.12107 R26 2.12804 0.00000 0.00000 -0.00001 -0.00001 2.12804 R27 2.87796 0.00001 0.00000 0.00000 0.00000 2.87797 R28 2.81667 0.00002 0.00000 0.00001 0.00001 2.81668 R29 2.08315 0.00000 0.00000 -0.00001 -0.00001 2.08314 R30 2.12102 0.00002 0.00000 0.00004 0.00004 2.12106 R31 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 A1 2.20172 -0.00002 0.00000 0.00001 0.00001 2.20173 A2 1.86746 0.00001 0.00000 0.00000 0.00000 1.86747 A3 2.10322 0.00001 0.00000 -0.00001 -0.00001 2.10321 A4 2.20176 0.00000 0.00000 -0.00002 -0.00002 2.20173 A5 1.86749 0.00000 0.00000 0.00000 0.00000 1.86749 A6 2.10312 0.00001 0.00000 0.00008 0.00008 2.10320 A7 2.35213 0.00000 0.00000 0.00001 0.00001 2.35214 A8 1.90275 0.00000 0.00000 0.00000 0.00000 1.90274 A9 2.02827 0.00000 0.00000 0.00000 0.00000 2.02826 A10 2.35213 0.00000 0.00000 0.00000 0.00000 2.35213 A11 1.90275 -0.00001 0.00000 0.00000 0.00000 1.90275 A12 2.02827 0.00000 0.00000 0.00000 0.00000 2.02827 A13 1.88428 0.00000 0.00000 0.00000 0.00000 1.88428 A14 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A15 2.06322 0.00001 0.00000 0.00001 0.00001 2.06323 A16 2.10719 0.00000 0.00000 -0.00001 -0.00001 2.10718 A17 2.10011 0.00000 0.00000 0.00001 0.00001 2.10012 A18 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A19 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A20 2.09302 0.00000 0.00000 0.00001 0.00001 2.09303 A21 2.09392 0.00000 0.00000 0.00001 0.00001 2.09392 A22 2.02908 0.00000 0.00000 0.00001 0.00001 2.02909 A23 1.92135 0.00000 0.00000 -0.00004 -0.00004 1.92131 A24 1.87551 -0.00001 0.00000 0.00000 0.00000 1.87550 A25 1.98198 0.00002 0.00000 0.00000 0.00000 1.98198 A26 1.85762 0.00001 0.00000 0.00006 0.00006 1.85768 A27 1.91892 0.00000 0.00000 -0.00002 -0.00002 1.91890 A28 1.90376 0.00000 0.00000 0.00000 0.00000 1.90377 A29 2.09289 0.00001 0.00000 0.00003 0.00003 2.09293 A30 2.09398 -0.00001 0.00000 -0.00003 -0.00003 2.09394 A31 2.02912 0.00000 0.00000 -0.00001 -0.00001 2.02911 A32 1.98200 -0.00002 0.00000 0.00000 0.00000 1.98199 A33 1.91895 0.00000 0.00000 -0.00003 -0.00003 1.91892 A34 1.90371 0.00000 0.00000 0.00004 0.00004 1.90374 A35 1.92139 0.00002 0.00000 -0.00007 -0.00007 1.92132 A36 1.87535 0.00001 0.00000 0.00008 0.00008 1.87543 A37 1.85774 -0.00001 0.00000 -0.00002 -0.00002 1.85773 D1 0.00032 -0.00001 0.00000 -0.00028 -0.00028 0.00005 D2 2.64831 0.00000 0.00000 -0.00012 -0.00012 2.64819 D3 -2.64775 -0.00002 0.00000 -0.00029 -0.00029 -2.64804 D4 0.00024 0.00000 0.00000 -0.00014 -0.00014 0.00009 D5 3.12567 0.00000 0.00000 0.00015 0.00015 3.12582 D6 -0.00581 0.00000 0.00000 0.00013 0.00013 -0.00569 D7 0.44412 0.00000 0.00000 0.00013 0.00013 0.44425 D8 -2.68737 0.00001 0.00000 0.00010 0.00010 -2.68726 D9 -3.12607 0.00000 0.00000 0.00010 0.00010 -3.12597 D10 0.00541 0.00000 0.00000 0.00011 0.00011 0.00553 D11 -0.44456 0.00001 0.00000 0.00021 0.00021 -0.44435 D12 2.68693 0.00001 0.00000 0.00022 0.00022 2.68715 D13 -0.00906 0.00000 0.00000 -0.00004 -0.00004 -0.00909 D14 3.12454 0.00000 0.00000 -0.00003 -0.00003 3.12451 D15 0.00920 0.00000 0.00000 -0.00005 -0.00005 0.00915 D16 -3.12439 0.00000 0.00000 -0.00007 -0.00007 -3.12446 D17 0.00002 0.00000 0.00000 0.00001 0.00001 0.00004 D18 -2.97262 0.00000 0.00000 -0.00001 -0.00001 -2.97263 D19 2.97268 0.00000 0.00000 0.00000 0.00000 2.97268 D20 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D21 0.58806 0.00000 0.00000 -0.00006 -0.00006 0.58800 D22 -2.95335 0.00000 0.00000 -0.00009 -0.00009 -2.95344 D23 -2.72318 0.00000 0.00000 -0.00007 -0.00007 -2.72325 D24 0.01860 0.00000 0.00000 -0.00011 -0.00011 0.01849 D25 -0.58785 0.00000 0.00000 0.00003 0.00003 -0.58782 D26 2.95351 0.00000 0.00000 -0.00005 -0.00005 2.95346 D27 2.72340 0.00000 0.00000 0.00000 0.00000 2.72340 D28 -0.01842 0.00000 0.00000 -0.00008 -0.00008 -0.01850 D29 2.72196 0.00000 0.00000 0.00001 0.00001 2.72197 D30 -1.54509 0.00000 0.00000 0.00006 0.00006 -1.54503 D31 0.56197 -0.00001 0.00000 0.00007 0.00007 0.56203 D32 -0.80506 0.00000 0.00000 0.00009 0.00009 -0.80497 D33 1.21108 0.00000 0.00000 0.00014 0.00014 1.21122 D34 -2.96505 0.00000 0.00000 0.00014 0.00014 -2.96490 D35 0.00052 0.00000 0.00000 -0.00014 -0.00014 0.00038 D36 2.16192 0.00002 0.00000 -0.00026 -0.00026 2.16167 D37 -2.09032 0.00001 0.00000 -0.00027 -0.00027 -2.09059 D38 -2.16079 0.00000 0.00000 -0.00007 -0.00007 -2.16086 D39 0.00061 0.00001 0.00000 -0.00019 -0.00019 0.00043 D40 2.03156 0.00000 0.00000 -0.00020 -0.00020 2.03135 D41 2.09159 0.00000 0.00000 -0.00014 -0.00014 2.09145 D42 -2.03019 0.00001 0.00000 -0.00026 -0.00026 -2.03045 D43 0.00075 0.00000 0.00000 -0.00027 -0.00027 0.00048 D44 -0.56279 0.00000 0.00000 0.00015 0.00015 -0.56264 D45 -2.72286 0.00000 0.00000 0.00024 0.00024 -2.72262 D46 1.54410 0.00000 0.00000 0.00025 0.00025 1.54435 D47 2.96427 0.00001 0.00000 0.00018 0.00018 2.96445 D48 0.80419 0.00000 0.00000 0.00028 0.00028 0.80447 D49 -1.21203 0.00000 0.00000 0.00029 0.00029 -1.21175 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000841 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-2.055915D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4085 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4892 -DE/DX = 0.0 ! ! R4 R(1,19) 2.1625 -DE/DX = 0.0 ! ! R5 R(1,20) 2.7282 -DE/DX = 0.0 ! ! R6 R(1,21) 2.7221 -DE/DX = 0.0 ! ! R7 R(1,22) 2.5606 -DE/DX = 0.0 ! ! R8 R(2,4) 1.0929 -DE/DX = 0.0 ! ! R9 R(2,5) 1.4892 -DE/DX = 0.0 ! ! R10 R(2,14) 2.1625 -DE/DX = 0.0 ! ! R11 R(3,19) 2.3995 -DE/DX = 0.0 ! ! R12 R(3,20) 2.6661 -DE/DX = 0.0 ! ! R13 R(4,14) 2.3994 -DE/DX = 0.0 ! ! R14 R(5,6) 1.2205 -DE/DX = 0.0 ! ! R15 R(5,9) 1.409 -DE/DX = 0.0 ! ! R16 R(7,8) 1.2205 -DE/DX = 0.0 ! ! R17 R(7,9) 1.409 -DE/DX = 0.0 ! ! R18 R(10,11) 1.3972 -DE/DX = 0.0 ! ! R19 R(10,12) 1.1006 -DE/DX = 0.0 ! ! R20 R(10,19) 1.3931 -DE/DX = 0.0 ! ! R21 R(11,13) 1.1006 -DE/DX = 0.0 ! ! R22 R(11,14) 1.3931 -DE/DX = 0.0 ! ! R23 R(14,15) 1.4905 -DE/DX = 0.0 ! ! R24 R(14,16) 1.1024 -DE/DX = 0.0 ! ! R25 R(15,17) 1.1224 -DE/DX = 0.0 ! ! R26 R(15,18) 1.1261 -DE/DX = 0.0 ! ! R27 R(15,20) 1.523 -DE/DX = 0.0 ! ! R28 R(19,20) 1.4905 -DE/DX = 0.0 ! ! R29 R(19,22) 1.1024 -DE/DX = 0.0 ! ! R30 R(20,21) 1.1224 -DE/DX = 0.0 ! ! R31 R(20,23) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,3) 126.149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 106.9977 -DE/DX = 0.0 ! ! A3 A(3,1,7) 120.5055 -DE/DX = 0.0 ! ! A4 A(1,2,4) 126.1514 -DE/DX = 0.0 ! ! A5 A(1,2,5) 106.9991 -DE/DX = 0.0 ! ! A6 A(4,2,5) 120.5 -DE/DX = 0.0 ! ! A7 A(2,5,6) 134.7674 -DE/DX = 0.0 ! ! A8 A(2,5,9) 109.0193 -DE/DX = 0.0 ! ! A9 A(6,5,9) 116.2111 -DE/DX = 0.0 ! ! A10 A(1,7,8) 134.7669 -DE/DX = 0.0 ! ! A11 A(1,7,9) 109.0196 -DE/DX = 0.0 ! ! A12 A(8,7,9) 116.2113 -DE/DX = 0.0 ! ! A13 A(5,9,7) 107.9615 -DE/DX = 0.0 ! ! A14 A(11,10,12) 120.3285 -DE/DX = 0.0 ! ! A15 A(11,10,19) 118.2137 -DE/DX = 0.0 ! ! A16 A(12,10,19) 120.7333 -DE/DX = 0.0 ! ! A17 A(10,11,13) 120.3274 -DE/DX = 0.0 ! ! A18 A(10,11,14) 118.2167 -DE/DX = 0.0 ! ! A19 A(13,11,14) 120.7314 -DE/DX = 0.0 ! ! A20 A(11,14,15) 119.9211 -DE/DX = 0.0 ! ! A21 A(11,14,16) 119.9725 -DE/DX = 0.0 ! ! A22 A(15,14,16) 116.2576 -DE/DX = 0.0 ! ! A23 A(14,15,17) 110.0851 -DE/DX = 0.0 ! ! A24 A(14,15,18) 107.4586 -DE/DX = 0.0 ! ! A25 A(14,15,20) 113.559 -DE/DX = 0.0 ! ! A26 A(17,15,18) 106.4336 -DE/DX = 0.0 ! ! A27 A(17,15,20) 109.9459 -DE/DX = 0.0 ! ! A28 A(18,15,20) 109.0777 -DE/DX = 0.0 ! ! A29 A(10,19,20) 119.9139 -DE/DX = 0.0 ! ! A30 A(10,19,22) 119.976 -DE/DX = 0.0 ! ! A31 A(20,19,22) 116.2601 -DE/DX = 0.0 ! ! A32 A(15,20,19) 113.5601 -DE/DX = 0.0 ! ! A33 A(15,20,21) 109.9475 -DE/DX = 0.0 ! ! A34 A(15,20,23) 109.0743 -DE/DX = 0.0 ! ! A35 A(19,20,21) 110.0875 -DE/DX = 0.0 ! ! A36 A(19,20,23) 107.4496 -DE/DX = 0.0 ! ! A37 A(21,20,23) 106.4409 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0186 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 151.7371 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) -151.7049 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 0.0136 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 179.0879 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -0.3331 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) 25.4462 -DE/DX = 0.0 ! ! D8 D(3,1,7,9) -153.9748 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) -179.1107 -DE/DX = 0.0 ! ! D10 D(1,2,5,9) 0.3102 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) -25.4712 -DE/DX = 0.0 ! ! D12 D(4,2,5,9) 153.9497 -DE/DX = 0.0 ! ! D13 D(2,5,9,7) -0.5189 -DE/DX = 0.0 ! ! D14 D(6,5,9,7) 179.0229 -DE/DX = 0.0 ! ! D15 D(1,7,9,5) 0.5273 -DE/DX = 0.0 ! ! D16 D(8,7,9,5) -179.0145 -DE/DX = 0.0 ! ! D17 D(12,10,11,13) 0.0013 -DE/DX = 0.0 ! ! D18 D(12,10,11,14) -170.3188 -DE/DX = 0.0 ! ! D19 D(19,10,11,13) 170.3222 -DE/DX = 0.0 ! ! D20 D(19,10,11,14) 0.0021 -DE/DX = 0.0 ! ! D21 D(11,10,19,20) 33.6933 -DE/DX = 0.0 ! ! D22 D(11,10,19,22) -169.2146 -DE/DX = 0.0 ! ! D23 D(12,10,19,20) -156.0267 -DE/DX = 0.0 ! ! D24 D(12,10,19,22) 1.0655 -DE/DX = 0.0 ! ! D25 D(10,11,14,15) -33.6813 -DE/DX = 0.0 ! ! D26 D(10,11,14,16) 169.2239 -DE/DX = 0.0 ! ! D27 D(13,11,14,15) 156.0393 -DE/DX = 0.0 ! ! D28 D(13,11,14,16) -1.0555 -DE/DX = 0.0 ! ! D29 D(11,14,15,17) 155.9566 -DE/DX = 0.0 ! ! D30 D(11,14,15,18) -88.527 -DE/DX = 0.0 ! ! D31 D(11,14,15,20) 32.1984 -DE/DX = 0.0 ! ! D32 D(16,14,15,17) -46.1264 -DE/DX = 0.0 ! ! D33 D(16,14,15,18) 69.39 -DE/DX = 0.0 ! ! D34 D(16,14,15,20) -169.8846 -DE/DX = 0.0 ! ! D35 D(14,15,20,19) 0.03 -DE/DX = 0.0 ! ! D36 D(14,15,20,21) 123.8691 -DE/DX = 0.0 ! ! D37 D(14,15,20,23) -119.7666 -DE/DX = 0.0 ! ! D38 D(17,15,20,19) -123.8039 -DE/DX = 0.0 ! ! D39 D(17,15,20,21) 0.0352 -DE/DX = 0.0 ! ! D40 D(17,15,20,23) 116.3995 -DE/DX = 0.0 ! ! D41 D(18,15,20,19) 119.8395 -DE/DX = 0.0 ! ! D42 D(18,15,20,21) -116.3213 -DE/DX = 0.0 ! ! D43 D(18,15,20,23) 0.043 -DE/DX = 0.0 ! ! D44 D(10,19,20,15) -32.2453 -DE/DX = 0.0 ! ! D45 D(10,19,20,21) -156.0083 -DE/DX = 0.0 ! ! D46 D(10,19,20,23) 88.4704 -DE/DX = 0.0 ! ! D47 D(22,19,20,15) 169.8399 -DE/DX = 0.0 ! ! D48 D(22,19,20,21) 46.077 -DE/DX = 0.0 ! ! D49 D(22,19,20,23) -69.4444 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521590 -0.799278 -0.781223 2 6 0 0.584827 0.607601 -0.804783 3 1 0 1.056122 -1.457188 -0.091378 4 1 0 1.177449 1.237621 -0.136715 5 6 0 0.321601 1.031808 -2.207778 6 8 0 0.270335 2.105553 -2.785839 7 6 0 0.219598 -1.244795 -2.169739 8 8 0 0.071832 -2.328337 -2.711783 9 8 0 0.098861 -0.112341 -2.999299 10 6 0 -2.179108 -0.669839 -0.658834 11 6 0 -2.116196 0.725800 -0.681749 12 1 0 -2.769388 -1.212018 -1.413133 13 1 0 -2.656454 1.293856 -1.454275 14 6 0 -1.200910 1.357717 0.157019 15 6 0 -0.883388 0.768863 1.488962 16 1 0 -0.998485 2.434905 0.039240 17 1 0 0.129245 1.111933 1.830578 18 1 0 -1.625948 1.183209 2.227239 19 6 0 -1.323134 -1.353640 0.201597 20 6 0 -0.952351 -0.752319 1.514067 21 1 0 0.025360 -1.174150 1.868909 22 1 0 -1.218390 -2.447930 0.119466 23 1 0 -1.728821 -1.073180 2.263927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408496 0.000000 3 H 1.092912 2.234820 0.000000 4 H 2.234838 1.092905 2.697920 0.000000 5 C 2.329792 1.489172 3.348697 2.250364 0.000000 6 O 3.538312 2.503467 4.535493 2.931556 1.220537 7 C 1.489182 2.329779 2.250437 3.348591 2.279205 8 O 2.503471 3.538297 2.931595 4.535353 3.406903 9 O 2.360178 2.360165 3.343795 3.343671 1.408970 10 C 2.706567 3.048359 3.377667 3.895830 3.398290 11 C 3.048553 2.706406 3.895840 3.377443 2.892275 12 H 3.376418 3.864177 4.054833 4.817416 3.901336 13 H 3.864476 3.376195 4.817567 4.054373 3.083058 14 C 2.915464 2.162544 3.616571 2.399436 2.831346 15 C 3.096251 2.728173 3.348802 2.666385 3.897053 16 H 3.666569 2.560916 4.403051 2.489807 2.959796 17 H 3.260087 2.721587 3.339671 2.232660 4.043728 18 H 4.194403 3.796315 4.420540 3.667461 4.846157 19 C 2.162466 2.915405 2.399461 3.616905 3.768369 20 C 2.728198 3.096671 2.666132 3.349775 4.319513 21 H 2.722127 3.261330 2.232780 3.341628 4.644716 22 H 2.560630 3.666347 2.489865 4.403290 4.460517 23 H 3.796355 4.194637 3.667537 4.421458 5.350827 6 7 8 9 10 6 O 0.000000 7 C 3.406903 0.000000 8 O 4.438949 1.220537 0.000000 9 O 2.234731 1.408971 2.234733 0.000000 10 C 4.269276 2.892611 3.468710 3.313265 0.000000 11 C 3.467916 3.399013 4.270394 3.313608 1.397244 12 H 4.704307 3.083433 3.317407 3.457175 1.100616 13 H 3.316324 3.902347 4.705864 3.457781 2.171793 14 C 3.374053 3.768915 4.841167 3.716560 2.394467 15 C 4.625120 4.319432 5.305785 4.678228 2.891674 16 H 3.114393 4.461335 5.603765 4.114043 3.394203 17 H 4.724245 4.643799 5.698404 4.982718 3.834107 18 H 5.438525 5.351136 6.293437 5.654212 3.474074 19 C 4.840447 2.831096 3.373982 3.715996 1.393060 20 C 5.305807 3.896977 4.624997 4.678151 2.496645 21 H 5.699398 4.043934 4.724093 4.983201 3.391681 22 H 5.602794 2.959021 3.113672 4.113006 2.165719 23 H 6.292941 4.845945 5.438333 5.653776 2.984623 11 12 13 14 15 11 C 0.000000 12 H 2.171801 0.000000 13 H 1.100620 2.508755 0.000000 14 C 1.393054 3.395444 2.172316 0.000000 15 C 2.496729 3.987862 3.475921 1.490517 0.000000 16 H 2.165674 4.306452 2.506281 1.102353 2.211479 17 H 3.391591 4.931985 4.310855 2.151864 1.122419 18 H 2.985260 4.505205 3.824622 2.120594 1.126113 19 C 2.394435 2.172340 3.395422 2.714476 2.521052 20 C 2.891536 3.475838 3.987713 2.521034 1.522952 21 H 3.834310 4.310900 4.932214 3.293123 2.178413 22 H 3.394195 2.506379 4.306466 3.805872 3.512193 23 H 3.473240 3.823981 4.504264 3.259910 2.169897 16 17 18 19 20 16 H 0.000000 17 H 2.496181 0.000000 18 H 2.597651 1.800866 0.000000 19 C 3.805894 3.292724 3.260448 0.000000 20 C 3.512214 2.178409 2.169935 1.490518 0.000000 21 H 4.173874 2.288763 2.900407 2.151879 1.122397 22 H 4.888443 4.173326 4.218291 1.102355 2.211511 23 H 4.217735 2.900848 2.259031 2.120482 1.126120 21 22 23 21 H 0.000000 22 H 2.495993 0.000000 23 H 1.800940 2.597920 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -0.277519 -0.704358 -1.026053 2 6 0 -0.277453 0.704138 -1.026237 3 1 0 0.141940 -1.349174 -1.802405 4 1 0 0.141798 1.348746 -1.802865 5 6 0 -1.466951 1.139666 -0.243265 6 8 0 -1.949293 2.219607 0.058038 7 6 0 -1.467259 -1.139539 -0.243238 8 8 0 -1.949977 -2.219342 0.057956 9 8 0 -2.155088 0.000163 0.218466 10 6 0 0.846105 -0.698098 1.436251 11 6 0 0.846526 0.699146 1.435730 12 1 0 0.348843 -1.253410 2.246013 13 1 0 0.349611 1.255345 2.245101 14 6 0 1.303977 1.357230 0.296316 15 6 0 2.402030 0.760871 -0.516257 16 1 0 1.154156 2.444233 0.190668 17 1 0 2.352787 1.143161 -1.570417 18 1 0 3.376740 1.129064 -0.089052 19 6 0 1.303214 -1.357246 0.297308 20 6 0 2.401836 -0.762081 -0.515374 21 1 0 2.353145 -1.145601 -1.569089 22 1 0 1.152657 -2.444209 0.192282 23 1 0 3.376158 -1.129966 -0.087001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578767 0.8579795 0.6508925 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55307 -1.45885 -1.44119 -1.36634 -1.22980 Alpha occ. eigenvalues -- -1.19314 -1.18295 -0.97001 -0.89296 -0.87037 Alpha occ. eigenvalues -- -0.83209 -0.81044 -0.68081 -0.66071 -0.64854 Alpha occ. eigenvalues -- -0.64367 -0.62924 -0.60027 -0.58564 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54618 -0.54050 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47291 -0.45830 -0.45292 -0.44564 Alpha occ. eigenvalues -- -0.42903 -0.42340 -0.36846 -0.34506 Alpha virt. eigenvalues -- -0.03569 -0.02014 0.02872 0.05603 0.06850 Alpha virt. eigenvalues -- 0.06916 0.09393 0.10661 0.11414 0.11630 Alpha virt. eigenvalues -- 0.11753 0.12816 0.13412 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14627 0.15075 0.15205 0.15539 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17500 0.18342 0.19149 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.206887 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206897 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.826735 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.826736 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.678941 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265214 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.678940 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265216 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.258716 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.150332 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150312 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847291 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847291 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.083400 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.140042 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861283 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900619 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.083431 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.140040 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.909883 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861271 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900625 Mulliken atomic charges: 1 1 C -0.206887 2 C -0.206897 3 H 0.173265 4 H 0.173264 5 C 0.321059 6 O -0.265214 7 C 0.321060 8 O -0.265216 9 O -0.258716 10 C -0.150332 11 C -0.150312 12 H 0.152709 13 H 0.152709 14 C -0.083400 15 C -0.140042 16 H 0.138717 17 H 0.090103 18 H 0.099381 19 C -0.083431 20 C -0.140040 21 H 0.090117 22 H 0.138729 23 H 0.099375 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033623 2 C -0.033633 3 H 0.000000 4 H 0.000000 5 C 0.321059 6 O -0.265214 7 C 0.321060 8 O -0.265216 9 O -0.258716 10 C 0.002378 11 C 0.002396 12 H 0.000000 13 H 0.000000 14 C 0.055318 15 C 0.049442 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.055298 20 C 0.049452 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FTS|RAM1|ZDO|C10H10O3|PCUSER|21-Mar-2011|0||# opt=(calcfc ,ts,noeigen) freq ram1 geom=connectivity||TS_Guess_1_CHDMA_OPTTS_ENDO_ kga08||0,1|C,0.5215901728,-0.7992778807,-0.7812230352|C,0.5848273567,0 .607601029,-0.8047834764|H,1.0561216162,-1.4571879988,-0.0913780319|H, 1.1774492846,1.2376210337,-0.1367146417|C,0.3216010147,1.0318084185,-2 .2077776381|O,0.2703351215,2.105552629,-2.7858388689|C,0.2195977047,-1 .2447953888,-2.1697390568|O,0.071832235,-2.328337222,-2.7117833448|O,0 .0988614241,-0.1123412759,-2.9992987201|C,-2.1791082231,-0.6698387156, -0.6588338005|C,-2.1161957524,0.7258002685,-0.6817489948|H,-2.76938766 99,-1.2120176413,-1.4131334063|H,-2.6564539478,1.2938561351,-1.4542753 805|C,-1.2009097201,1.3577172886,0.1570193469|C,-0.8833881993,0.768863 2618,1.48896192|H,-0.99848454,2.4349051174,0.039239675|H,0.1292445761, 1.1119332126,1.8305780781|H,-1.625947621,1.1832093307,2.2272386398|C,- 1.3231343229,-1.3536396033,0.2015969151|C,-0.9523514649,-0.752319314,1 .5140672555|H,0.0253601888,-1.1741496968,1.8689094928|H,-1.2183901546, -2.4479296919,0.1194663456|H,-1.7288210392,-1.0731800357,2.2639272072| |Version=IA32W-G03RevE.01|State=1-A|HF=-0.0515943|RMSD=0.000e+000|RMSF =5.906e-006|Thermal=0.|Dipole=-0.1551847,0.0475733,2.4210298|PG=C01 [X (C10H10O3)]||@ I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 14:08:06 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; --------------------------------- TS_Guess_1_CHDMA_OPTTS_ENDO_kga08 --------------------------------- Redundant internal coordinates taken from checkpoint file: H:\COMP_MODULE_3\DIELSALDER\Cyclohexadiene\TS\TS_GUESS_1_CHDMA_OPTTS_KGA08.chk Charge = 0 Multiplicity = 1 C,0,0.5215901728,-0.7992778807,-0.7812230352 C,0,0.5848273567,0.607601029,-0.8047834764 H,0,1.0561216162,-1.4571879988,-0.0913780319 H,0,1.1774492846,1.2376210337,-0.1367146417 C,0,0.3216010147,1.0318084185,-2.2077776381 O,0,0.2703351215,2.105552629,-2.7858388689 C,0,0.2195977047,-1.2447953888,-2.1697390568 O,0,0.071832235,-2.328337222,-2.7117833448 O,0,0.0988614241,-0.1123412759,-2.9992987201 C,0,-2.1791082231,-0.6698387156,-0.6588338005 C,0,-2.1161957524,0.7258002685,-0.6817489948 H,0,-2.7693876699,-1.2120176413,-1.4131334063 H,0,-2.6564539478,1.2938561351,-1.4542753805 C,0,-1.2009097201,1.3577172886,0.1570193469 C,0,-0.8833881993,0.7688632618,1.48896192 H,0,-0.99848454,2.4349051174,0.039239675 H,0,0.1292445761,1.1119332126,1.8305780781 H,0,-1.625947621,1.1832093307,2.2272386398 C,0,-1.3231343229,-1.3536396033,0.2015969151 C,0,-0.9523514649,-0.752319314,1.5140672555 H,0,0.0253601888,-1.1741496968,1.8689094928 H,0,-1.2183901546,-2.4479296919,0.1194663456 H,0,-1.7288210392,-1.0731800357,2.2639272072 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4085 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0929 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4892 calculate D2E/DX2 analytically ! ! R4 R(1,19) 2.1625 calculate D2E/DX2 analytically ! ! R5 R(1,20) 2.7282 calculate D2E/DX2 analytically ! ! R6 R(1,21) 2.7221 calculate D2E/DX2 analytically ! ! R7 R(1,22) 2.5606 calculate D2E/DX2 analytically ! ! R8 R(2,4) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(2,5) 1.4892 calculate D2E/DX2 analytically ! ! R10 R(2,14) 2.1625 calculate D2E/DX2 analytically ! ! R11 R(3,19) 2.3995 calculate D2E/DX2 analytically ! ! R12 R(3,20) 2.6661 calculate D2E/DX2 analytically ! ! R13 R(4,14) 2.3994 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.2205 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.409 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.2205 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.409 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.3972 calculate D2E/DX2 analytically ! ! R19 R(10,12) 1.1006 calculate D2E/DX2 analytically ! ! R20 R(10,19) 1.3931 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.1006 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.3931 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.4905 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.1024 calculate D2E/DX2 analytically ! ! R25 R(15,17) 1.1224 calculate D2E/DX2 analytically ! ! R26 R(15,18) 1.1261 calculate D2E/DX2 analytically ! ! R27 R(15,20) 1.523 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.4905 calculate D2E/DX2 analytically ! ! R29 R(19,22) 1.1024 calculate D2E/DX2 analytically ! ! R30 R(20,21) 1.1224 calculate D2E/DX2 analytically ! ! R31 R(20,23) 1.1261 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 126.149 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 106.9977 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 120.5055 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 126.1514 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 106.9991 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 120.5 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 134.7674 calculate D2E/DX2 analytically ! ! A8 A(2,5,9) 109.0193 calculate D2E/DX2 analytically ! ! A9 A(6,5,9) 116.2111 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 134.7669 calculate D2E/DX2 analytically ! ! A11 A(1,7,9) 109.0196 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 116.2113 calculate D2E/DX2 analytically ! ! A13 A(5,9,7) 107.9615 calculate D2E/DX2 analytically ! ! A14 A(11,10,12) 120.3285 calculate D2E/DX2 analytically ! ! A15 A(11,10,19) 118.2137 calculate D2E/DX2 analytically ! ! A16 A(12,10,19) 120.7333 calculate D2E/DX2 analytically ! ! A17 A(10,11,13) 120.3274 calculate D2E/DX2 analytically ! ! A18 A(10,11,14) 118.2167 calculate D2E/DX2 analytically ! ! A19 A(13,11,14) 120.7314 calculate D2E/DX2 analytically ! ! A20 A(11,14,15) 119.9211 calculate D2E/DX2 analytically ! ! A21 A(11,14,16) 119.9725 calculate D2E/DX2 analytically ! ! A22 A(15,14,16) 116.2576 calculate D2E/DX2 analytically ! ! A23 A(14,15,17) 110.0851 calculate D2E/DX2 analytically ! ! A24 A(14,15,18) 107.4586 calculate D2E/DX2 analytically ! ! A25 A(14,15,20) 113.559 calculate D2E/DX2 analytically ! ! A26 A(17,15,18) 106.4336 calculate D2E/DX2 analytically ! ! A27 A(17,15,20) 109.9459 calculate D2E/DX2 analytically ! ! A28 A(18,15,20) 109.0777 calculate D2E/DX2 analytically ! ! A29 A(10,19,20) 119.9139 calculate D2E/DX2 analytically ! ! A30 A(10,19,22) 119.976 calculate D2E/DX2 analytically ! ! A31 A(20,19,22) 116.2601 calculate D2E/DX2 analytically ! ! A32 A(15,20,19) 113.5601 calculate D2E/DX2 analytically ! ! A33 A(15,20,21) 109.9475 calculate D2E/DX2 analytically ! ! A34 A(15,20,23) 109.0743 calculate D2E/DX2 analytically ! ! A35 A(19,20,21) 110.0875 calculate D2E/DX2 analytically ! ! A36 A(19,20,23) 107.4496 calculate D2E/DX2 analytically ! ! A37 A(21,20,23) 106.4409 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0186 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 151.7371 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) -151.7049 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 0.0136 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 179.0879 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) -0.3331 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) 25.4462 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,9) -153.9748 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,6) -179.1107 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,9) 0.3102 calculate D2E/DX2 analytically ! ! D11 D(4,2,5,6) -25.4712 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,9) 153.9497 calculate D2E/DX2 analytically ! ! D13 D(2,5,9,7) -0.5189 calculate D2E/DX2 analytically ! ! D14 D(6,5,9,7) 179.0229 calculate D2E/DX2 analytically ! ! D15 D(1,7,9,5) 0.5273 calculate D2E/DX2 analytically ! ! D16 D(8,7,9,5) -179.0145 calculate D2E/DX2 analytically ! ! D17 D(12,10,11,13) 0.0013 calculate D2E/DX2 analytically ! ! D18 D(12,10,11,14) -170.3188 calculate D2E/DX2 analytically ! ! D19 D(19,10,11,13) 170.3222 calculate D2E/DX2 analytically ! ! D20 D(19,10,11,14) 0.0021 calculate D2E/DX2 analytically ! ! D21 D(11,10,19,20) 33.6933 calculate D2E/DX2 analytically ! ! D22 D(11,10,19,22) -169.2146 calculate D2E/DX2 analytically ! ! D23 D(12,10,19,20) -156.0267 calculate D2E/DX2 analytically ! ! D24 D(12,10,19,22) 1.0655 calculate D2E/DX2 analytically ! ! D25 D(10,11,14,15) -33.6813 calculate D2E/DX2 analytically ! ! D26 D(10,11,14,16) 169.2239 calculate D2E/DX2 analytically ! ! D27 D(13,11,14,15) 156.0393 calculate D2E/DX2 analytically ! ! D28 D(13,11,14,16) -1.0555 calculate D2E/DX2 analytically ! ! D29 D(11,14,15,17) 155.9566 calculate D2E/DX2 analytically ! ! D30 D(11,14,15,18) -88.527 calculate D2E/DX2 analytically ! ! D31 D(11,14,15,20) 32.1984 calculate D2E/DX2 analytically ! ! D32 D(16,14,15,17) -46.1264 calculate D2E/DX2 analytically ! ! D33 D(16,14,15,18) 69.39 calculate D2E/DX2 analytically ! ! D34 D(16,14,15,20) -169.8846 calculate D2E/DX2 analytically ! ! D35 D(14,15,20,19) 0.03 calculate D2E/DX2 analytically ! ! D36 D(14,15,20,21) 123.8691 calculate D2E/DX2 analytically ! ! D37 D(14,15,20,23) -119.7666 calculate D2E/DX2 analytically ! ! D38 D(17,15,20,19) -123.8039 calculate D2E/DX2 analytically ! ! D39 D(17,15,20,21) 0.0352 calculate D2E/DX2 analytically ! ! D40 D(17,15,20,23) 116.3995 calculate D2E/DX2 analytically ! ! D41 D(18,15,20,19) 119.8395 calculate D2E/DX2 analytically ! ! D42 D(18,15,20,21) -116.3213 calculate D2E/DX2 analytically ! ! D43 D(18,15,20,23) 0.043 calculate D2E/DX2 analytically ! ! D44 D(10,19,20,15) -32.2453 calculate D2E/DX2 analytically ! ! D45 D(10,19,20,21) -156.0083 calculate D2E/DX2 analytically ! ! D46 D(10,19,20,23) 88.4704 calculate D2E/DX2 analytically ! ! D47 D(22,19,20,15) 169.8399 calculate D2E/DX2 analytically ! ! D48 D(22,19,20,21) 46.077 calculate D2E/DX2 analytically ! ! D49 D(22,19,20,23) -69.4444 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521590 -0.799278 -0.781223 2 6 0 0.584827 0.607601 -0.804783 3 1 0 1.056122 -1.457188 -0.091378 4 1 0 1.177449 1.237621 -0.136715 5 6 0 0.321601 1.031808 -2.207778 6 8 0 0.270335 2.105553 -2.785839 7 6 0 0.219598 -1.244795 -2.169739 8 8 0 0.071832 -2.328337 -2.711783 9 8 0 0.098861 -0.112341 -2.999299 10 6 0 -2.179108 -0.669839 -0.658834 11 6 0 -2.116196 0.725800 -0.681749 12 1 0 -2.769388 -1.212018 -1.413133 13 1 0 -2.656454 1.293856 -1.454275 14 6 0 -1.200910 1.357717 0.157019 15 6 0 -0.883388 0.768863 1.488962 16 1 0 -0.998485 2.434905 0.039240 17 1 0 0.129245 1.111933 1.830578 18 1 0 -1.625948 1.183209 2.227239 19 6 0 -1.323134 -1.353640 0.201597 20 6 0 -0.952351 -0.752319 1.514067 21 1 0 0.025360 -1.174150 1.868909 22 1 0 -1.218390 -2.447930 0.119466 23 1 0 -1.728821 -1.073180 2.263927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408496 0.000000 3 H 1.092912 2.234820 0.000000 4 H 2.234838 1.092905 2.697920 0.000000 5 C 2.329792 1.489172 3.348697 2.250364 0.000000 6 O 3.538312 2.503467 4.535493 2.931556 1.220537 7 C 1.489182 2.329779 2.250437 3.348591 2.279205 8 O 2.503471 3.538297 2.931595 4.535353 3.406903 9 O 2.360178 2.360165 3.343795 3.343671 1.408970 10 C 2.706567 3.048359 3.377667 3.895830 3.398290 11 C 3.048553 2.706406 3.895840 3.377443 2.892275 12 H 3.376418 3.864177 4.054833 4.817416 3.901336 13 H 3.864476 3.376195 4.817567 4.054373 3.083058 14 C 2.915464 2.162544 3.616571 2.399436 2.831346 15 C 3.096251 2.728173 3.348802 2.666385 3.897053 16 H 3.666569 2.560916 4.403051 2.489807 2.959796 17 H 3.260087 2.721587 3.339671 2.232660 4.043728 18 H 4.194403 3.796315 4.420540 3.667461 4.846157 19 C 2.162466 2.915405 2.399461 3.616905 3.768369 20 C 2.728198 3.096671 2.666132 3.349775 4.319513 21 H 2.722127 3.261330 2.232780 3.341628 4.644716 22 H 2.560630 3.666347 2.489865 4.403290 4.460517 23 H 3.796355 4.194637 3.667537 4.421458 5.350827 6 7 8 9 10 6 O 0.000000 7 C 3.406903 0.000000 8 O 4.438949 1.220537 0.000000 9 O 2.234731 1.408971 2.234733 0.000000 10 C 4.269276 2.892611 3.468710 3.313265 0.000000 11 C 3.467916 3.399013 4.270394 3.313608 1.397244 12 H 4.704307 3.083433 3.317407 3.457175 1.100616 13 H 3.316324 3.902347 4.705864 3.457781 2.171793 14 C 3.374053 3.768915 4.841167 3.716560 2.394467 15 C 4.625120 4.319432 5.305785 4.678228 2.891674 16 H 3.114393 4.461335 5.603765 4.114043 3.394203 17 H 4.724245 4.643799 5.698404 4.982718 3.834107 18 H 5.438525 5.351136 6.293437 5.654212 3.474074 19 C 4.840447 2.831096 3.373982 3.715996 1.393060 20 C 5.305807 3.896977 4.624997 4.678151 2.496645 21 H 5.699398 4.043934 4.724093 4.983201 3.391681 22 H 5.602794 2.959021 3.113672 4.113006 2.165719 23 H 6.292941 4.845945 5.438333 5.653776 2.984623 11 12 13 14 15 11 C 0.000000 12 H 2.171801 0.000000 13 H 1.100620 2.508755 0.000000 14 C 1.393054 3.395444 2.172316 0.000000 15 C 2.496729 3.987862 3.475921 1.490517 0.000000 16 H 2.165674 4.306452 2.506281 1.102353 2.211479 17 H 3.391591 4.931985 4.310855 2.151864 1.122419 18 H 2.985260 4.505205 3.824622 2.120594 1.126113 19 C 2.394435 2.172340 3.395422 2.714476 2.521052 20 C 2.891536 3.475838 3.987713 2.521034 1.522952 21 H 3.834310 4.310900 4.932214 3.293123 2.178413 22 H 3.394195 2.506379 4.306466 3.805872 3.512193 23 H 3.473240 3.823981 4.504264 3.259910 2.169897 16 17 18 19 20 16 H 0.000000 17 H 2.496181 0.000000 18 H 2.597651 1.800866 0.000000 19 C 3.805894 3.292724 3.260448 0.000000 20 C 3.512214 2.178409 2.169935 1.490518 0.000000 21 H 4.173874 2.288763 2.900407 2.151879 1.122397 22 H 4.888443 4.173326 4.218291 1.102355 2.211511 23 H 4.217735 2.900848 2.259031 2.120482 1.126120 21 22 23 21 H 0.000000 22 H 2.495993 0.000000 23 H 1.800940 2.597920 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -0.277519 -0.704358 -1.026053 2 6 0 -0.277453 0.704138 -1.026237 3 1 0 0.141940 -1.349174 -1.802405 4 1 0 0.141798 1.348746 -1.802865 5 6 0 -1.466951 1.139666 -0.243265 6 8 0 -1.949293 2.219607 0.058038 7 6 0 -1.467259 -1.139539 -0.243238 8 8 0 -1.949977 -2.219342 0.057956 9 8 0 -2.155088 0.000163 0.218466 10 6 0 0.846105 -0.698098 1.436251 11 6 0 0.846526 0.699146 1.435730 12 1 0 0.348843 -1.253410 2.246013 13 1 0 0.349611 1.255345 2.245101 14 6 0 1.303977 1.357230 0.296316 15 6 0 2.402030 0.760871 -0.516257 16 1 0 1.154156 2.444233 0.190668 17 1 0 2.352787 1.143161 -1.570417 18 1 0 3.376740 1.129064 -0.089052 19 6 0 1.303214 -1.357246 0.297308 20 6 0 2.401836 -0.762081 -0.515374 21 1 0 2.353145 -1.145601 -1.569089 22 1 0 1.152657 -2.444209 0.192282 23 1 0 3.376158 -1.129966 -0.087001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578767 0.8579795 0.6508925 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.5631206430 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: H:\COMP_MODULE_3\DIELSALDER\Cyclohexadiene\TS\TS_GUESS_1_CHDMA_OPTTS_KGA08.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.484434 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424738 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.306297 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.442579 Diff=-0.136D+00 RMSDP= 0.281D-03. It= 5 PL= 0.143D-02 DiagD=F ESCF= -1.403446 Diff= 0.391D-01 RMSDP= 0.118D-03. It= 6 PL= 0.633D-03 DiagD=F ESCF= -1.403802 Diff=-0.356D-03 RMSDP= 0.115D-03. It= 7 PL= 0.392D-04 DiagD=F ESCF= -1.404016 Diff=-0.214D-03 RMSDP= 0.144D-04. It= 8 PL= 0.272D-04 DiagD=F ESCF= -1.403920 Diff= 0.959D-04 RMSDP= 0.105D-04. It= 9 PL= 0.181D-04 DiagD=F ESCF= -1.403922 Diff=-0.177D-05 RMSDP= 0.175D-04. It= 10 PL= 0.672D-05 DiagD=F ESCF= -1.403925 Diff=-0.332D-05 RMSDP= 0.343D-05. It= 11 PL= 0.551D-05 DiagD=F ESCF= -1.403924 Diff= 0.137D-05 RMSDP= 0.259D-05. 3-point extrapolation. It= 12 PL= 0.410D-05 DiagD=F ESCF= -1.403924 Diff=-0.106D-06 RMSDP= 0.732D-05. It= 13 PL= 0.174D-04 DiagD=F ESCF= -1.403924 Diff=-0.383D-07 RMSDP= 0.294D-05. It= 14 PL= 0.446D-05 DiagD=F ESCF= -1.403924 Diff= 0.781D-07 RMSDP= 0.221D-05. It= 15 PL= 0.344D-05 DiagD=F ESCF= -1.403924 Diff=-0.773D-07 RMSDP= 0.699D-05. It= 16 PL= 0.330D-06 DiagD=F ESCF= -1.403924 Diff=-0.437D-06 RMSDP= 0.632D-07. It= 17 PL= 0.171D-06 DiagD=F ESCF= -1.403924 Diff= 0.335D-06 RMSDP= 0.460D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. SE2nd: IAtom= 17 IXYZ=1 IS=1. SE2nd: IAtom= 17 IXYZ=1 IS=2. SE2nd: IAtom= 17 IXYZ=2 IS=1. SE2nd: IAtom= 17 IXYZ=2 IS=2. SE2nd: IAtom= 17 IXYZ=3 IS=1. SE2nd: IAtom= 17 IXYZ=3 IS=2. SE2nd: IAtom= 18 IXYZ=1 IS=1. SE2nd: IAtom= 18 IXYZ=1 IS=2. SE2nd: IAtom= 18 IXYZ=2 IS=1. SE2nd: IAtom= 18 IXYZ=2 IS=2. SE2nd: IAtom= 18 IXYZ=3 IS=1. SE2nd: IAtom= 18 IXYZ=3 IS=2. SE2nd: IAtom= 19 IXYZ=1 IS=1. SE2nd: IAtom= 19 IXYZ=1 IS=2. SE2nd: IAtom= 19 IXYZ=2 IS=1. SE2nd: IAtom= 19 IXYZ=2 IS=2. SE2nd: IAtom= 19 IXYZ=3 IS=1. SE2nd: IAtom= 19 IXYZ=3 IS=2. SE2nd: IAtom= 20 IXYZ=1 IS=1. SE2nd: IAtom= 20 IXYZ=1 IS=2. SE2nd: IAtom= 20 IXYZ=2 IS=1. SE2nd: IAtom= 20 IXYZ=2 IS=2. SE2nd: IAtom= 20 IXYZ=3 IS=1. SE2nd: IAtom= 20 IXYZ=3 IS=2. SE2nd: IAtom= 21 IXYZ=1 IS=1. SE2nd: IAtom= 21 IXYZ=1 IS=2. SE2nd: IAtom= 21 IXYZ=2 IS=1. SE2nd: IAtom= 21 IXYZ=2 IS=2. SE2nd: IAtom= 21 IXYZ=3 IS=1. SE2nd: IAtom= 21 IXYZ=3 IS=2. SE2nd: IAtom= 22 IXYZ=1 IS=1. SE2nd: IAtom= 22 IXYZ=1 IS=2. SE2nd: IAtom= 22 IXYZ=2 IS=1. SE2nd: IAtom= 22 IXYZ=2 IS=2. SE2nd: IAtom= 22 IXYZ=3 IS=1. SE2nd: IAtom= 22 IXYZ=3 IS=2. SE2nd: IAtom= 23 IXYZ=1 IS=1. SE2nd: IAtom= 23 IXYZ=1 IS=2. SE2nd: IAtom= 23 IXYZ=2 IS=1. SE2nd: IAtom= 23 IXYZ=2 IS=2. SE2nd: IAtom= 23 IXYZ=3 IS=1. SE2nd: IAtom= 23 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 23 J= 19 Difference= 1.6765352957D-04 Max difference between analytic and numerical forces: I= 17 Difference= 1.1631866673D-04 Energy= -0.051594268009 NIter= 18. Dipole moment= 2.304795 -0.000152 -0.758704 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55307 -1.45885 -1.44119 -1.36634 -1.22980 Alpha occ. eigenvalues -- -1.19314 -1.18295 -0.97001 -0.89296 -0.87037 Alpha occ. eigenvalues -- -0.83209 -0.81044 -0.68081 -0.66071 -0.64854 Alpha occ. eigenvalues -- -0.64368 -0.62924 -0.60027 -0.58564 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54618 -0.54050 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47291 -0.45830 -0.45292 -0.44564 Alpha occ. eigenvalues -- -0.42903 -0.42340 -0.36846 -0.34506 Alpha virt. eigenvalues -- -0.03569 -0.02014 0.02872 0.05603 0.06850 Alpha virt. eigenvalues -- 0.06916 0.09393 0.10661 0.11414 0.11630 Alpha virt. eigenvalues -- 0.11753 0.12816 0.13412 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14627 0.15075 0.15205 0.15539 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17500 0.18342 0.19149 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.206887 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206897 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.826735 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.826736 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.678941 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265214 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.678940 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265216 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.258716 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.150332 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150312 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847291 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847291 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.083400 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.140042 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861283 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909898 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900619 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.083431 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.140040 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.909883 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861271 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900625 Mulliken atomic charges: 1 1 C -0.206887 2 C -0.206897 3 H 0.173265 4 H 0.173264 5 C 0.321059 6 O -0.265214 7 C 0.321060 8 O -0.265216 9 O -0.258716 10 C -0.150332 11 C -0.150312 12 H 0.152709 13 H 0.152709 14 C -0.083400 15 C -0.140042 16 H 0.138717 17 H 0.090102 18 H 0.099381 19 C -0.083431 20 C -0.140040 21 H 0.090117 22 H 0.138729 23 H 0.099375 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033622 2 C -0.033633 3 H 0.000000 4 H 0.000000 5 C 0.321059 6 O -0.265214 7 C 0.321060 8 O -0.265216 9 O -0.258716 10 C 0.002378 11 C 0.002396 12 H 0.000000 13 H 0.000000 14 C 0.055317 15 C 0.049442 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.055297 20 C 0.049452 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.150791 2 C -0.150747 3 H 0.116816 4 H 0.116799 5 C 1.115071 6 O -0.710910 7 C 1.115192 8 O -0.710923 9 O -0.809939 10 C -0.188979 11 C -0.189022 12 H 0.147486 13 H 0.147390 14 C -0.066352 15 C -0.041929 16 H 0.098135 17 H 0.036150 18 H 0.050525 19 C -0.066398 20 C -0.041881 21 H 0.036128 22 H 0.098153 23 H 0.050565 Sum of APT charges= 0.00054 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033975 2 C -0.033948 3 H 0.000000 4 H 0.000000 5 C 1.115071 6 O -0.710910 7 C 1.115192 8 O -0.710923 9 O -0.809939 10 C -0.041493 11 C -0.041632 12 H 0.000000 13 H 0.000000 14 C 0.031783 15 C 0.044746 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.031755 20 C 0.044812 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00054 Full mass-weighted force constant matrix: Low frequencies --- -805.6321 -4.9717 -3.7177 -1.9976 0.0483 0.0909 Low frequencies --- 0.3233 62.2981 111.6117 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5150262 23.6472673 8.9893605 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 -- -805.6321 62.2979 111.6117 Red. masses -- 6.6949 4.3309 6.7975 Frc consts -- 2.5601 0.0099 0.0499 IR Inten -- 71.4008 1.5364 3.4270 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.12 0.23 0.02 0.06 -0.03 -0.01 0.00 -0.17 2 6 0.23 0.12 0.23 -0.02 0.06 0.03 -0.01 0.00 -0.17 3 1 -0.28 0.12 -0.26 0.09 0.10 -0.03 -0.04 -0.01 -0.17 4 1 -0.28 -0.12 -0.26 -0.09 0.10 0.03 -0.04 0.01 -0.17 5 6 0.02 0.00 -0.01 -0.02 -0.02 0.08 0.11 0.00 0.01 6 8 -0.01 0.00 0.00 -0.03 -0.05 0.19 0.20 0.01 0.15 7 6 0.02 0.00 -0.01 0.02 -0.02 -0.08 0.11 0.00 0.01 8 8 -0.01 0.00 0.00 0.03 -0.05 -0.19 0.20 -0.01 0.15 9 8 0.02 0.00 -0.03 0.00 -0.07 0.00 0.17 0.00 0.10 10 6 -0.02 0.09 0.06 -0.06 0.16 0.06 -0.27 0.00 -0.11 11 6 -0.02 -0.09 0.06 0.06 0.16 -0.06 -0.27 0.00 -0.11 12 1 0.22 -0.05 0.10 -0.11 0.27 0.09 -0.38 0.00 -0.17 13 1 0.22 0.05 0.10 0.11 0.27 -0.09 -0.38 0.00 -0.17 14 6 -0.24 -0.07 -0.25 0.09 0.03 -0.12 -0.13 0.00 -0.05 15 6 0.01 0.00 0.00 0.01 -0.11 -0.11 -0.04 0.00 0.07 16 1 -0.06 -0.02 -0.03 0.18 0.04 -0.19 -0.12 0.00 -0.07 17 1 0.08 -0.01 -0.01 -0.07 -0.27 -0.17 0.07 0.00 0.06 18 1 -0.04 0.02 0.08 0.06 -0.07 -0.25 -0.09 0.00 0.17 19 6 -0.24 0.07 -0.25 -0.09 0.03 0.12 -0.13 0.00 -0.05 20 6 0.01 0.00 0.00 -0.01 -0.11 0.11 -0.04 0.00 0.07 21 1 0.08 0.01 -0.01 0.07 -0.27 0.17 0.07 0.00 0.06 22 1 -0.06 0.02 -0.03 -0.18 0.04 0.19 -0.12 0.00 -0.07 23 1 -0.04 -0.02 0.08 -0.06 -0.07 0.25 -0.09 0.00 0.17 4 5 6 A A A Frequencies -- 113.5003 166.2050 187.9925 Red. masses -- 7.1872 15.5284 2.2198 Frc consts -- 0.0546 0.2527 0.0462 IR Inten -- 0.2316 0.9951 0.4187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.18 0.05 0.00 0.00 0.02 0.01 0.02 0.00 2 6 0.02 -0.18 -0.05 0.00 0.00 0.02 -0.01 0.02 0.00 3 1 -0.02 -0.26 0.12 0.04 0.00 0.04 0.06 0.02 0.04 4 1 0.02 -0.26 -0.12 0.04 0.00 0.04 -0.06 0.02 -0.04 5 6 0.11 -0.08 0.02 -0.07 0.00 -0.08 -0.01 0.03 0.00 6 8 0.32 -0.02 0.15 0.21 0.01 0.36 0.01 0.04 0.01 7 6 -0.11 -0.08 -0.02 -0.07 0.00 -0.08 0.01 0.03 0.00 8 8 -0.32 -0.02 -0.15 0.21 -0.01 0.36 -0.01 0.04 -0.01 9 8 0.00 -0.01 0.00 -0.44 0.00 -0.64 0.00 0.03 0.00 10 6 0.07 0.08 0.04 0.05 0.00 0.01 0.02 -0.08 0.00 11 6 -0.07 0.08 -0.04 0.05 0.00 0.01 -0.02 -0.08 0.00 12 1 0.15 0.08 0.08 0.07 0.00 0.03 0.00 -0.09 -0.02 13 1 -0.15 0.08 -0.08 0.07 0.00 0.03 0.00 -0.09 0.02 14 6 -0.11 0.07 -0.06 0.02 0.00 0.00 -0.09 -0.05 -0.02 15 6 -0.02 0.14 0.02 0.01 0.00 -0.02 -0.13 0.01 -0.12 16 1 -0.24 0.05 -0.13 0.01 0.00 0.01 -0.11 -0.05 0.03 17 1 0.06 0.16 0.02 -0.01 0.00 -0.02 -0.38 -0.17 -0.18 18 1 -0.07 0.16 0.12 0.01 0.00 -0.04 -0.11 0.24 -0.37 19 6 0.11 0.07 0.06 0.02 0.00 0.00 0.09 -0.05 0.02 20 6 0.02 0.14 -0.02 0.01 0.00 -0.02 0.13 0.01 0.12 21 1 -0.06 0.16 -0.02 -0.01 0.00 -0.02 0.38 -0.17 0.18 22 1 0.24 0.05 0.13 0.01 0.00 0.01 0.11 -0.05 -0.03 23 1 0.07 0.16 -0.12 0.01 0.00 -0.04 0.11 0.24 0.37 7 8 9 A A A Frequencies -- 221.6333 241.4576 340.2257 Red. masses -- 4.0725 3.2326 3.0422 Frc consts -- 0.1179 0.1110 0.2075 IR Inten -- 4.7012 0.6180 0.4199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 -0.14 2 6 -0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 -0.14 3 1 -0.04 0.01 0.05 0.08 0.06 0.05 -0.07 0.00 -0.13 4 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 -0.07 0.00 -0.13 5 6 -0.05 0.00 0.05 -0.03 0.05 0.02 -0.04 0.00 -0.06 6 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 -0.03 -0.02 0.04 7 6 -0.05 0.00 0.05 0.03 0.05 -0.02 -0.04 0.00 -0.06 8 8 -0.10 0.02 0.05 0.05 0.03 -0.04 -0.03 0.02 0.04 9 8 -0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 0.03 10 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 0.15 0.00 0.05 11 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 0.15 0.00 0.05 12 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.00 0.15 13 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.15 14 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 -0.08 -0.03 -0.07 15 6 0.22 0.00 0.07 0.02 -0.07 0.06 0.07 0.00 0.11 16 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 -0.21 -0.06 -0.15 17 1 0.36 0.00 0.06 0.28 0.01 0.08 0.28 0.01 0.11 18 1 0.15 0.01 0.22 -0.09 -0.13 0.35 -0.03 0.00 0.33 19 6 0.10 0.00 -0.09 0.16 -0.08 0.15 -0.08 0.03 -0.07 20 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 0.07 0.00 0.11 21 1 0.36 0.00 0.06 -0.28 0.01 -0.08 0.28 -0.01 0.11 22 1 0.14 0.00 -0.11 0.16 -0.08 0.20 -0.21 0.06 -0.15 23 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 -0.03 0.00 0.33 10 11 12 A A A Frequencies -- 392.2996 447.5577 492.3261 Red. masses -- 10.8662 7.7063 2.1123 Frc consts -- 0.9853 0.9095 0.3017 IR Inten -- 18.5140 0.2223 0.3134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.02 0.10 -0.20 0.02 -0.32 0.00 0.01 -0.02 2 6 -0.17 -0.02 0.10 0.20 0.02 0.32 0.00 0.01 0.02 3 1 -0.20 -0.01 0.11 -0.09 0.18 -0.37 -0.03 0.05 -0.07 4 1 -0.20 0.01 0.11 0.09 0.19 0.37 0.03 0.05 0.07 5 6 -0.14 -0.01 0.11 0.13 -0.08 0.29 0.00 -0.01 0.02 6 8 0.32 0.28 -0.22 0.03 0.01 -0.16 0.01 0.00 -0.02 7 6 -0.14 0.01 0.11 -0.13 -0.08 -0.29 0.00 -0.01 -0.02 8 8 0.32 -0.28 -0.22 -0.03 0.01 0.16 -0.01 0.00 0.02 9 8 -0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 10 6 0.04 0.00 -0.03 -0.03 0.02 0.00 0.17 -0.01 0.08 11 6 0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 -0.08 12 1 0.07 0.00 -0.01 -0.10 0.06 -0.02 0.53 -0.06 0.26 13 1 0.07 0.00 -0.01 0.10 0.06 0.02 -0.53 -0.06 -0.26 14 6 -0.03 -0.01 -0.06 -0.06 0.00 -0.07 0.09 0.03 0.06 15 6 0.05 0.00 0.05 0.00 0.04 -0.03 0.01 -0.01 -0.01 16 1 -0.10 -0.02 -0.12 -0.02 0.02 -0.02 0.13 0.03 0.06 17 1 0.17 0.01 0.05 0.03 0.01 -0.04 -0.14 -0.04 -0.02 18 1 -0.01 0.00 0.18 -0.02 0.08 -0.01 0.09 -0.01 -0.19 19 6 -0.03 0.01 -0.06 0.06 0.00 0.07 -0.09 0.03 -0.06 20 6 0.05 0.00 0.05 0.00 0.04 0.03 -0.01 -0.01 0.01 21 1 0.17 -0.01 0.05 -0.03 0.01 0.04 0.14 -0.04 0.02 22 1 -0.10 0.02 -0.12 0.02 0.02 0.02 -0.13 0.03 -0.06 23 1 -0.01 0.00 0.18 0.02 0.08 0.01 -0.09 -0.01 0.19 13 14 15 A A A Frequencies -- 549.6478 583.1814 600.5465 Red. masses -- 6.4130 5.5388 5.4318 Frc consts -- 1.1415 1.1099 1.1542 IR Inten -- 11.9123 0.8317 0.8029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 2 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 3 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 4 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 0.06 0.00 0.06 5 6 0.23 0.13 -0.04 0.09 0.04 0.00 0.07 0.00 0.08 6 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 7 6 -0.23 0.13 0.04 -0.09 0.04 0.00 0.07 0.00 0.08 8 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 9 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 10 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 11 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 12 1 0.05 -0.02 0.12 0.09 0.04 -0.26 0.15 0.19 -0.01 13 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 0.15 -0.19 0.00 14 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 15 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 16 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 17 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 18 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 -0.16 -0.13 0.28 19 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 20 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 21 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 22 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 23 1 -0.08 0.10 0.12 0.19 -0.14 -0.09 -0.16 0.13 0.28 16 17 18 A A A Frequencies -- 677.7546 698.3010 732.2087 Red. masses -- 7.2727 12.1298 5.8961 Frc consts -- 1.9683 3.4849 1.8624 IR Inten -- 6.6448 1.3821 5.9581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 0.22 -0.17 0.11 2 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 -0.22 -0.17 -0.11 3 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 0.41 -0.19 0.20 4 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 -0.41 -0.19 -0.20 5 6 0.26 -0.04 0.36 0.06 0.39 0.06 0.09 0.05 0.31 6 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 -0.09 0.10 -0.03 7 6 0.26 0.04 0.36 0.06 -0.39 0.06 -0.09 0.05 -0.31 8 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 0.09 0.10 0.03 9 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 0.02 0.00 10 6 -0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 11 6 -0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 12 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 13 1 -0.02 0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 14 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 -0.01 0.02 15 6 0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 16 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 -0.05 -0.12 17 1 0.03 0.04 0.00 0.01 0.00 0.00 -0.02 0.03 0.03 18 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 19 6 -0.03 0.11 -0.02 0.00 0.02 0.00 -0.03 -0.01 -0.02 20 6 0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 21 1 0.03 -0.04 0.00 0.01 0.00 0.00 0.02 0.03 -0.03 22 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 -0.05 0.12 23 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 19 20 21 A A A Frequencies -- 773.2972 800.2116 801.7091 Red. masses -- 6.3605 1.2575 1.1397 Frc consts -- 2.2410 0.4744 0.4316 IR Inten -- 2.3057 1.1841 62.3022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.27 0.24 0.01 0.02 0.02 0.01 0.01 0.03 2 6 0.01 0.27 -0.24 0.01 -0.02 0.02 0.01 -0.01 0.03 3 1 0.19 0.26 0.34 0.23 -0.03 0.19 0.07 0.01 0.05 4 1 -0.19 0.26 -0.34 0.23 0.03 0.19 0.07 -0.01 0.05 5 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 6 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 10 6 0.00 -0.03 0.02 0.01 -0.01 0.02 0.06 -0.01 0.01 11 6 0.00 -0.03 -0.02 0.01 0.01 0.02 0.06 0.01 0.01 12 1 -0.04 -0.03 -0.01 -0.13 -0.02 -0.07 -0.40 0.06 -0.22 13 1 0.04 -0.03 0.01 -0.13 0.02 -0.07 -0.40 -0.06 -0.22 14 6 -0.02 0.02 -0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 15 6 -0.02 -0.01 0.00 -0.05 0.00 -0.08 0.00 0.01 0.02 16 1 0.13 0.05 0.12 -0.07 -0.05 -0.04 -0.39 -0.08 -0.27 17 1 0.03 0.00 0.01 0.35 0.26 0.02 -0.13 -0.08 -0.01 18 1 -0.04 -0.01 0.06 -0.11 -0.24 0.34 0.03 0.08 -0.12 19 6 0.02 0.02 0.01 0.00 0.04 0.00 -0.01 0.00 0.00 20 6 0.02 -0.01 0.00 -0.05 0.00 -0.08 0.00 -0.01 0.02 21 1 -0.03 0.00 -0.01 0.35 -0.26 0.02 -0.13 0.08 -0.01 22 1 -0.13 0.05 -0.12 -0.07 0.05 -0.04 -0.39 0.08 -0.27 23 1 0.04 -0.01 -0.06 -0.11 0.24 0.34 0.03 -0.08 -0.12 22 23 24 A A A Frequencies -- 879.6662 895.5438 973.8504 Red. masses -- 1.5263 1.1395 1.5891 Frc consts -- 0.6959 0.5384 0.8879 IR Inten -- 1.6672 15.7054 0.1881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 2 6 0.01 0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 3 1 0.01 0.06 0.00 0.35 -0.09 0.31 0.30 -0.15 0.31 4 1 -0.02 0.06 -0.01 0.35 0.09 0.31 -0.30 -0.16 -0.31 5 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 6 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 8 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 10 6 -0.01 0.05 -0.08 -0.05 -0.01 -0.04 0.10 0.04 -0.03 11 6 0.01 0.05 0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 12 1 0.17 0.01 0.01 0.35 -0.05 0.18 -0.21 0.05 -0.21 13 1 -0.17 0.01 -0.01 0.35 0.05 0.18 0.22 0.05 0.21 14 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 -0.01 -0.07 -0.01 15 6 0.07 0.02 0.01 0.02 0.00 0.01 0.07 0.03 0.01 16 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 0.31 -0.01 0.14 17 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 18 1 0.15 0.02 -0.20 0.01 0.11 -0.09 0.12 0.03 -0.14 19 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 0.01 -0.07 0.01 20 6 -0.07 0.02 -0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 21 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 22 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 23 1 -0.15 0.02 0.19 0.01 -0.11 -0.09 -0.12 0.03 0.14 25 26 27 A A A Frequencies -- 980.5842 982.6569 994.9929 Red. masses -- 1.3118 1.4256 1.9083 Frc consts -- 0.7432 0.8111 1.1131 IR Inten -- 1.7884 6.1801 0.0588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 2 6 -0.01 0.00 -0.03 0.03 0.00 0.02 0.06 0.01 0.04 3 1 0.24 -0.18 0.26 0.22 -0.11 0.22 0.33 -0.15 0.31 4 1 0.24 0.18 0.27 -0.22 -0.11 -0.22 -0.33 -0.15 -0.31 5 6 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 6 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.01 8 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.05 0.00 0.00 -0.11 0.02 -0.06 -0.04 -0.06 0.08 11 6 0.05 0.00 0.00 0.11 0.02 0.06 0.04 -0.06 -0.08 12 1 -0.19 0.01 -0.15 0.49 -0.03 0.26 -0.10 -0.08 0.02 13 1 -0.18 -0.01 -0.14 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 14 6 -0.06 -0.04 -0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 15 6 -0.01 -0.03 0.03 -0.02 0.00 0.00 0.00 -0.04 0.08 16 1 0.38 0.05 0.23 0.20 0.03 0.14 -0.27 0.06 -0.14 17 1 -0.05 -0.18 -0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 18 1 -0.07 0.16 -0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 19 6 -0.06 0.04 -0.05 0.02 -0.02 0.01 0.00 0.12 0.00 20 6 -0.01 0.03 0.03 0.02 0.00 0.01 0.00 -0.04 -0.08 21 1 -0.05 0.18 -0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 22 1 0.38 -0.05 0.23 -0.19 0.03 -0.14 0.27 0.06 0.14 23 1 -0.07 -0.16 -0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 28 29 30 A A A Frequencies -- 1058.8405 1060.3178 1071.5457 Red. masses -- 2.1770 1.6486 1.9844 Frc consts -- 1.4380 1.0921 1.3424 IR Inten -- 1.7658 2.2059 7.0246 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.05 0.04 -0.02 0.01 0.06 -0.03 -0.09 2 6 0.03 0.01 -0.05 -0.04 -0.02 -0.01 -0.06 -0.03 0.09 3 1 0.04 -0.20 0.11 -0.06 0.19 -0.22 0.56 0.31 -0.08 4 1 0.05 0.20 0.11 0.06 0.18 0.22 -0.56 0.30 0.08 5 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 6 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 7 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.06 8 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 9 8 -0.03 0.00 0.01 0.00 0.05 0.00 0.00 0.17 0.00 10 6 -0.01 0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 11 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 12 1 -0.09 0.16 0.08 -0.03 0.20 0.17 -0.03 0.02 -0.02 13 1 -0.09 -0.16 0.08 0.03 0.20 -0.18 0.03 0.02 0.02 14 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 15 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.03 0.00 -0.04 16 1 -0.25 0.09 0.45 0.22 0.01 0.08 -0.04 -0.03 -0.04 17 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.10 0.05 -0.02 18 1 0.08 0.17 -0.08 0.11 0.07 -0.20 -0.09 0.01 0.15 19 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 20 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.03 0.00 0.04 21 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.10 0.05 0.02 22 1 -0.25 -0.09 0.45 -0.21 0.01 -0.08 0.04 -0.03 0.04 23 1 0.08 -0.17 -0.08 -0.11 0.08 0.20 0.09 0.01 -0.15 31 32 33 A A A Frequencies -- 1093.9913 1099.5199 1099.7043 Red. masses -- 1.5607 2.4186 1.7793 Frc consts -- 1.1005 1.7228 1.2678 IR Inten -- 5.1928 7.7862 13.9025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.06 -0.13 -0.01 0.10 -0.04 0.02 -0.01 2 6 -0.10 -0.02 0.06 -0.13 0.01 0.10 0.04 0.02 0.01 3 1 0.28 0.55 -0.16 -0.43 -0.42 0.29 0.02 -0.12 0.14 4 1 0.28 -0.55 -0.16 -0.43 0.42 0.28 -0.01 -0.13 -0.14 5 6 0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 6 8 0.02 -0.05 -0.02 0.04 -0.07 -0.02 0.00 0.02 0.00 7 6 0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 0.01 0.00 8 8 0.02 0.05 -0.02 0.04 0.07 -0.02 0.00 0.02 0.00 9 8 0.03 0.00 -0.02 0.16 0.00 -0.10 0.00 -0.06 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.05 12 1 -0.02 0.03 0.01 0.00 0.02 0.01 -0.14 0.34 0.19 13 1 -0.02 -0.03 0.01 0.01 -0.01 0.00 0.14 0.34 -0.19 14 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 15 6 0.03 0.03 -0.02 0.01 0.02 -0.01 -0.10 0.01 0.02 16 1 0.03 0.03 0.16 -0.03 0.00 0.06 -0.05 -0.11 -0.16 17 1 0.06 -0.05 -0.05 -0.01 0.04 0.01 -0.08 0.25 0.10 18 1 -0.05 0.19 0.01 -0.01 0.04 0.04 -0.23 0.18 0.22 19 6 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.08 -0.03 20 6 0.03 -0.03 -0.02 0.02 -0.02 -0.01 0.10 0.01 -0.02 21 1 0.06 0.05 -0.05 0.00 -0.03 0.00 0.08 0.25 -0.10 22 1 0.03 -0.03 0.16 -0.03 0.00 0.06 0.05 -0.11 0.16 23 1 -0.05 -0.19 0.01 -0.01 -0.03 0.03 0.23 0.18 -0.22 34 35 36 A A A Frequencies -- 1165.3690 1170.6362 1181.9634 Red. masses -- 1.2116 1.1506 1.2199 Frc consts -- 0.9695 0.9290 1.0041 IR Inten -- 1.6822 1.5568 0.7332 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 2 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 3 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 4 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 11 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 12 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.39 0.25 13 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.39 0.25 14 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 15 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 16 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 17 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 18 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 19 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 20 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 21 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 22 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 23 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 37 38 39 A A A Frequencies -- 1201.4259 1204.1251 1209.2266 Red. masses -- 1.4189 1.1352 3.1787 Frc consts -- 1.2067 0.9698 2.7385 IR Inten -- 1.1419 29.1238 238.3346 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.01 0.01 0.00 0.01 -0.05 -0.02 2 6 0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.05 0.02 3 1 -0.07 0.01 -0.04 -0.03 -0.07 0.06 0.33 0.34 -0.16 4 1 -0.07 -0.01 -0.04 0.03 -0.07 -0.06 -0.33 0.34 0.16 5 6 0.00 0.00 0.00 -0.03 -0.03 0.02 0.12 0.14 -0.10 6 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.01 7 6 0.00 0.00 0.00 0.03 -0.03 -0.02 -0.12 0.14 0.10 8 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.01 9 8 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.26 0.00 10 6 0.02 0.05 -0.07 0.01 0.02 0.00 0.00 0.01 0.00 11 6 0.02 -0.05 -0.07 -0.01 0.02 0.00 0.00 0.01 0.00 12 1 -0.04 0.56 0.24 -0.06 0.30 0.15 -0.02 0.14 0.07 13 1 -0.04 -0.56 0.24 0.06 0.30 -0.15 0.02 0.14 -0.07 14 6 0.03 -0.08 0.02 -0.01 -0.01 0.02 -0.02 0.00 0.00 15 6 -0.02 -0.04 0.00 0.02 -0.01 0.01 0.02 -0.01 0.00 16 1 -0.14 -0.09 0.16 -0.33 -0.01 0.46 -0.18 0.00 0.30 17 1 -0.02 -0.08 -0.01 0.06 -0.21 -0.06 0.01 -0.13 -0.04 18 1 -0.13 0.12 0.13 0.01 0.01 0.00 0.03 -0.04 -0.01 19 6 0.03 0.08 0.02 0.01 -0.01 -0.02 0.02 0.00 0.00 20 6 -0.02 0.04 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 21 1 -0.02 0.08 -0.01 -0.06 -0.21 0.06 -0.01 -0.13 0.04 22 1 -0.14 0.10 0.16 0.33 -0.01 -0.46 0.18 0.00 -0.30 23 1 -0.13 -0.12 0.13 -0.01 0.01 0.00 -0.03 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.3662 1306.5487 1335.5942 Red. masses -- 1.1159 2.8546 1.3217 Frc consts -- 1.0115 2.8711 1.3890 IR Inten -- 2.6980 11.1427 0.0604 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.19 0.08 -0.16 0.01 0.01 -0.01 2 6 0.02 -0.01 0.00 -0.19 0.08 0.16 -0.01 0.01 0.01 3 1 -0.03 0.00 -0.02 -0.23 -0.56 0.17 -0.03 -0.04 0.01 4 1 -0.03 0.00 -0.02 0.23 -0.56 -0.17 0.03 -0.04 -0.01 5 6 0.00 0.00 0.00 0.08 0.04 -0.05 0.01 0.00 0.00 6 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.09 0.04 0.05 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 10 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.06 0.04 11 6 0.01 0.01 -0.02 0.00 -0.01 0.01 0.01 0.06 -0.04 12 1 0.02 -0.04 -0.04 -0.01 0.08 0.05 0.07 -0.39 -0.22 13 1 0.02 0.04 -0.04 0.01 0.08 -0.05 -0.07 -0.39 0.22 14 6 0.00 -0.02 0.01 -0.02 0.00 0.00 0.05 -0.02 -0.06 15 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 -0.04 0.00 16 1 0.17 -0.01 -0.20 0.05 0.01 -0.02 -0.21 -0.02 0.30 17 1 -0.25 0.39 0.14 0.02 -0.01 -0.01 -0.15 0.22 0.10 18 1 -0.19 0.35 0.16 0.04 -0.03 -0.05 -0.11 0.21 0.07 19 6 0.00 0.02 0.01 0.02 0.00 0.00 -0.05 -0.02 0.06 20 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.00 21 1 -0.25 -0.39 0.14 -0.02 -0.01 0.01 0.15 0.22 -0.10 22 1 0.17 0.01 -0.20 -0.05 0.01 0.02 0.21 -0.02 -0.30 23 1 -0.19 -0.35 0.16 -0.04 -0.03 0.05 0.11 0.21 -0.07 43 44 45 A A A Frequencies -- 1391.3951 1391.5863 1403.8658 Red. masses -- 1.1131 8.0375 1.4178 Frc consts -- 1.2697 9.1705 1.6463 IR Inten -- 2.6428 207.4562 10.7408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 -0.01 3 1 0.03 0.02 0.00 -0.23 -0.24 0.18 0.04 0.02 0.00 4 1 -0.03 0.02 0.00 -0.23 0.24 0.18 0.04 -0.02 0.00 5 6 0.00 0.00 0.00 0.34 0.22 -0.24 -0.02 -0.01 0.01 6 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.34 -0.22 -0.24 -0.02 0.01 0.01 8 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.28 0.00 0.19 0.01 0.00 -0.01 10 6 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.02 11 6 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 0.02 12 1 -0.01 0.04 0.03 0.00 -0.01 0.01 -0.01 -0.04 0.00 13 1 0.01 0.04 -0.03 0.00 0.01 0.01 -0.01 0.04 0.00 14 6 -0.01 0.02 0.01 0.00 0.01 -0.01 -0.02 0.04 0.00 15 6 -0.03 -0.05 0.02 0.02 0.00 -0.01 0.08 -0.08 -0.05 16 1 -0.02 0.01 0.01 -0.03 0.01 0.02 -0.09 0.04 0.09 17 1 0.43 0.24 0.08 -0.16 -0.06 -0.02 -0.48 -0.12 -0.03 18 1 0.07 0.25 -0.41 -0.02 -0.09 0.15 -0.11 -0.17 0.42 19 6 0.01 0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.04 0.00 20 6 0.03 -0.05 -0.02 0.02 0.01 -0.01 0.08 0.08 -0.05 21 1 -0.44 0.24 -0.09 -0.15 0.05 -0.01 -0.48 0.12 -0.03 22 1 0.02 0.01 -0.01 -0.03 -0.01 0.02 -0.09 -0.04 0.09 23 1 -0.07 0.25 0.41 -0.02 0.08 0.13 -0.11 0.17 0.42 46 47 48 A A A Frequencies -- 1408.3005 1441.3640 1480.2320 Red. masses -- 2.1392 2.3179 5.6633 Frc consts -- 2.4997 2.8373 7.3111 IR Inten -- 1.4273 3.1208 98.2472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 3 1 0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 4 1 0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 7 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 9 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 0.00 0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 11 6 0.00 -0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 12 1 0.00 0.07 0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 13 1 0.00 -0.07 0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 14 6 0.03 -0.05 -0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 15 6 -0.03 0.22 0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 16 1 0.18 -0.04 -0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 17 1 -0.20 -0.38 -0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.04 18 1 0.05 -0.34 0.24 0.17 -0.30 -0.19 0.13 -0.16 -0.09 19 6 0.03 0.05 -0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 20 6 -0.03 -0.22 0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 21 1 -0.20 0.38 -0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 22 1 0.18 0.04 -0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 23 1 0.05 0.34 0.24 -0.17 -0.30 0.19 0.13 0.16 -0.09 49 50 51 A A A Frequencies -- 1545.0082 1672.6081 1695.3673 Red. masses -- 4.5410 9.5421 8.4370 Frc consts -- 6.3865 15.7283 14.2878 IR Inten -- 2.7906 13.5333 18.2243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.00 0.00 2 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 3 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 4 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 10 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 11 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 12 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 13 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 14 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 15 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 16 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 17 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 18 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 19 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.14 -0.34 20 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 21 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 22 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 23 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 52 53 54 A A A Frequencies -- 2099.3565 2175.7770 2985.4408 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1669 35.9177 5.7037 IR Inten -- 616.6898 199.7669 0.5113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 2 6 0.04 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 3 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 4 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 5 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 6 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 7 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 8 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 9 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 16 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 18 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 0.20 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 22 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 -0.20 55 56 57 A A A Frequencies -- 3007.9565 3078.4145 3079.3068 Red. masses -- 1.0925 1.0490 1.0520 Frc consts -- 5.8241 5.8571 5.8772 IR Inten -- 11.3147 6.3428 2.0356 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.04 0.00 0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 16 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.14 -0.36 0.04 -0.20 0.57 0.04 -0.18 0.52 18 1 -0.51 -0.20 -0.21 -0.35 -0.12 -0.17 -0.35 -0.12 -0.17 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.04 0.00 0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 21 1 0.00 -0.14 -0.36 0.04 0.19 0.53 -0.04 -0.19 -0.55 22 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 -0.51 0.20 -0.21 -0.32 0.11 -0.16 0.37 -0.13 0.18 58 59 60 A A A Frequencies -- 3164.6101 3165.5671 3179.2862 Red. masses -- 1.0786 1.0774 1.0779 Frc consts -- 6.3641 6.3612 6.4192 IR Inten -- 49.0855 10.7240 46.6011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 4 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 11 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 12 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 -0.31 -0.34 0.51 13 1 0.07 -0.08 -0.12 0.09 -0.10 -0.14 0.31 -0.35 -0.51 14 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.09 0.67 -0.07 -0.10 0.67 -0.07 0.02 -0.16 0.02 17 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.05 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 0.10 0.68 0.07 -0.09 -0.66 -0.07 -0.02 -0.16 -0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.6640 3219.9873 3226.7943 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5149 6.6010 6.6711 IR Inten -- 73.6716 52.8639 86.2919 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 2 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 3 1 -0.01 0.02 0.02 -0.28 0.42 0.50 -0.27 0.41 0.50 4 1 -0.01 -0.02 0.02 0.27 0.41 -0.50 -0.27 -0.42 0.50 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 13 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 14 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 23 1 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1434.752062103.478322772.71793 X 0.99984 -0.00002 -0.01762 Y 0.00002 1.00000 0.00000 Z 0.01762 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25788 0.85798 0.65089 1 imaginary frequencies ignored. Zero-point vibrational energy 485697.7 (Joules/Mol) 116.08455 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.63 160.58 163.30 239.13 270.48 (Kelvin) 318.88 347.40 489.51 564.43 643.93 708.35 790.82 839.07 864.05 975.14 1004.70 1053.48 1112.60 1151.32 1153.48 1265.64 1288.49 1401.15 1410.84 1413.82 1431.57 1523.43 1525.56 1541.71 1574.01 1581.96 1582.23 1676.70 1684.28 1700.58 1728.58 1732.47 1739.81 1784.61 1879.83 1921.62 2001.90 2002.18 2019.85 2026.23 2073.80 2129.72 2222.92 2406.51 2439.25 3020.50 3130.45 4295.38 4327.77 4429.15 4430.43 4553.16 4554.54 4574.28 4589.21 4632.84 4642.63 Zero-point correction= 0.184993 (Hartree/Particle) Thermal correction to Energy= 0.195183 Thermal correction to Enthalpy= 0.196128 Thermal correction to Gibbs Free Energy= 0.148844 Sum of electronic and zero-point Energies= 0.133398 Sum of electronic and thermal Energies= 0.143589 Sum of electronic and thermal Enthalpies= 0.144533 Sum of electronic and thermal Free Energies= 0.097250 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.479 39.449 99.517 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.702 33.487 27.575 Vibration 1 0.597 1.972 4.383 Vibration 2 0.607 1.940 3.241 Vibration 3 0.607 1.938 3.208 Vibration 4 0.624 1.884 2.478 Vibration 5 0.633 1.856 2.248 Vibration 6 0.648 1.808 1.946 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.480 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.344085D-68 -68.463334 -157.642652 Total V=0 0.423772D+17 16.627133 38.285388 Vib (Bot) 0.355790D-82 -82.448806 -189.845392 Vib (Bot) 1 0.331386D+01 0.520335 1.198114 Vib (Bot) 2 0.183441D+01 0.263495 0.606721 Vib (Bot) 3 0.180314D+01 0.256030 0.589530 Vib (Bot) 4 0.121400D+01 0.084219 0.193921 Vib (Bot) 5 0.106539D+01 0.027509 0.063343 Vib (Bot) 6 0.891869D+00 -0.049699 -0.114436 Vib (Bot) 7 0.811531D+00 -0.090695 -0.208833 Vib (Bot) 8 0.545692D+00 -0.263052 -0.605700 Vib (Bot) 9 0.456883D+00 -0.340195 -0.783327 Vib (Bot) 10 0.383921D+00 -0.415758 -0.957319 Vib (Bot) 11 0.336097D+00 -0.473536 -1.090357 Vib (Bot) 12 0.285611D+00 -0.544225 -1.253124 Vib (Bot) 13 0.260462D+00 -0.584256 -1.345300 Vib (Bot) 14 0.248500D+00 -0.604674 -1.392312 Vib (V=0) 0.438188D+03 2.641660 6.082648 Vib (V=0) 1 0.385137D+01 0.585615 1.348429 Vib (V=0) 2 0.240133D+01 0.380451 0.876022 Vib (V=0) 3 0.237118D+01 0.374965 0.863388 Vib (V=0) 4 0.181293D+01 0.258382 0.594947 Vib (V=0) 5 0.167689D+01 0.224504 0.516938 Vib (V=0) 6 0.152246D+01 0.182547 0.420329 Vib (V=0) 7 0.145320D+01 0.162324 0.373765 Vib (V=0) 8 0.124012D+01 0.093464 0.215210 Vib (V=0) 9 0.117731D+01 0.070889 0.163228 Vib (V=0) 10 0.113039D+01 0.053229 0.122565 Vib (V=0) 11 0.110246D+01 0.042364 0.097546 Vib (V=0) 12 0.107582D+01 0.031741 0.073087 Vib (V=0) 13 0.106377D+01 0.026849 0.061822 Vib (V=0) 14 0.105835D+01 0.024628 0.056709 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103552D+07 6.015157 13.850410 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009530 0.000018748 -0.000006678 2 6 0.000004733 -0.000008971 0.000007784 3 1 -0.000007919 0.000001448 0.000004257 4 1 -0.000009692 0.000000546 0.000014729 5 6 -0.000000427 0.000002015 -0.000000229 6 8 0.000000566 -0.000001261 0.000000248 7 6 -0.000009805 -0.000002171 0.000011611 8 8 -0.000001008 0.000001712 0.000001690 9 8 0.000000657 -0.000001542 -0.000000342 10 6 0.000009122 -0.000005776 0.000003217 11 6 0.000001890 0.000003849 0.000002749 12 1 0.000001563 0.000000233 -0.000001228 13 1 0.000000338 -0.000000289 -0.000000087 14 6 -0.000012652 0.000000928 -0.000004354 15 6 0.000013426 0.000001193 -0.000005417 16 1 0.000003783 -0.000001663 -0.000001931 17 1 0.000005860 -0.000001861 -0.000010164 18 1 -0.000004339 -0.000001012 -0.000004207 19 6 -0.000006235 -0.000004947 -0.000009038 20 6 -0.000009704 0.000000289 -0.000005024 21 1 0.000010925 -0.000000968 -0.000004985 22 1 -0.000006702 0.000002478 0.000002407 23 1 0.000006089 -0.000002977 0.000004991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018748 RMS 0.000006116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047188 RMS 0.000010744 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05879 0.00157 0.00737 0.00910 0.01010 Eigenvalues --- 0.01178 0.01290 0.01455 0.01681 0.02106 Eigenvalues --- 0.02284 0.02557 0.03101 0.03291 0.03747 Eigenvalues --- 0.04163 0.04232 0.04497 0.04829 0.05324 Eigenvalues --- 0.07180 0.08020 0.08383 0.08483 0.08765 Eigenvalues --- 0.09079 0.10375 0.10683 0.10840 0.11259 Eigenvalues --- 0.11564 0.12557 0.12848 0.17228 0.17427 Eigenvalues --- 0.18316 0.19327 0.25117 0.29147 0.31259 Eigenvalues --- 0.31624 0.32174 0.32696 0.33314 0.33972 Eigenvalues --- 0.35008 0.35445 0.35840 0.36447 0.38406 Eigenvalues --- 0.39642 0.39939 0.41745 0.42630 0.44643 Eigenvalues --- 0.45639 0.50080 0.58551 0.66426 0.70993 Eigenvalues --- 1.17160 1.18498 1.288431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13591 -0.00870 0.01422 0.41001 0.20379 R6 R7 R8 R9 R10 1 0.00598 0.18722 -0.01287 0.00617 0.57277 R11 R12 R13 R14 R15 1 0.09929 -0.08221 0.10951 -0.00430 0.00386 R16 R17 R18 R19 R20 1 -0.00445 0.00017 0.12101 -0.00039 -0.11825 R21 R22 R23 R24 R25 1 0.00025 -0.12146 -0.01502 -0.00247 0.00001 R26 R27 R28 R29 R30 1 0.00104 0.00354 -0.01666 -0.01469 0.00010 R31 A1 A2 A3 A4 1 0.00188 0.06277 0.01718 -0.00315 0.05838 A5 A6 A7 A8 A9 1 0.02403 0.01170 0.00705 -0.01403 0.00703 A10 A11 A12 A13 A14 1 0.00258 -0.01238 0.00985 -0.01425 -0.03508 A15 A16 A17 A18 A19 1 0.00805 0.02523 -0.03810 0.01554 0.02206 A20 A21 A22 A23 A24 1 0.03695 0.01923 -0.00534 0.00635 -0.01323 A25 A26 A27 A28 A29 1 0.00814 -0.00015 0.00577 -0.00803 0.03510 A30 A31 A32 A33 A34 1 0.02572 0.00036 0.01955 0.00077 -0.01050 A35 A36 A37 D1 D2 1 0.00813 -0.01979 -0.00010 -0.03432 0.16090 D3 D4 D5 D6 D7 1 -0.18889 0.00632 0.03197 0.02612 -0.13406 D8 D9 D10 D11 D12 1 -0.13991 -0.04310 -0.03682 0.15442 0.16070 D13 D14 D15 D16 D17 1 0.05330 0.05829 -0.04935 -0.05396 0.00316 D18 D19 D20 D21 D22 1 0.00425 -0.00617 -0.00509 -0.11705 0.05698 D23 D24 D25 D26 D27 1 -0.13251 0.04152 0.11821 -0.02516 0.12537 D28 D29 D30 D31 D32 1 -0.01800 -0.08825 -0.09246 -0.10666 0.05498 D33 D34 D35 D36 D37 1 0.05077 0.03657 -0.00742 0.01810 0.01237 D38 D39 D40 D41 D42 1 -0.02612 -0.00060 -0.00633 -0.02457 0.00095 D43 D44 D45 D46 D47 1 -0.00478 0.11613 0.09457 0.10142 -0.05692 D48 D49 1 -0.07848 -0.07163 Angle between quadratic step and forces= 80.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042092 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66167 -0.00002 0.00000 0.00000 0.00000 2.66167 R2 2.06530 0.00001 0.00000 0.00000 0.00000 2.06530 R3 2.81415 -0.00001 0.00000 -0.00002 -0.00002 2.81412 R4 4.08647 0.00005 0.00000 -0.00010 -0.00010 4.08637 R5 5.15555 -0.00001 0.00000 -0.00068 -0.00069 5.15486 R6 5.14407 -0.00005 0.00000 -0.00165 -0.00165 5.14243 R7 4.83889 0.00000 0.00000 0.00028 0.00028 4.83917 R8 2.06529 0.00000 0.00000 0.00001 0.00001 2.06530 R9 2.81413 0.00000 0.00000 0.00000 0.00000 2.81412 R10 4.08662 -0.00003 0.00000 -0.00024 -0.00024 4.08637 R11 4.53433 -0.00004 0.00000 -0.00024 -0.00024 4.53409 R12 5.03826 0.00002 0.00000 -0.00061 -0.00061 5.03765 R13 4.53428 0.00001 0.00000 -0.00019 -0.00019 4.53409 R14 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R15 2.66257 0.00000 0.00000 0.00001 0.00001 2.66257 R16 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R17 2.66257 0.00000 0.00000 0.00000 0.00000 2.66257 R18 2.64041 0.00000 0.00000 -0.00002 -0.00002 2.64039 R19 2.07986 0.00000 0.00000 0.00000 0.00000 2.07987 R20 2.63250 -0.00001 0.00000 -0.00001 -0.00001 2.63249 R21 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R22 2.63249 -0.00001 0.00000 0.00000 0.00000 2.63249 R23 2.81667 0.00000 0.00000 0.00001 0.00001 2.81668 R24 2.08314 0.00000 0.00000 0.00000 0.00000 2.08315 R25 2.12106 0.00000 0.00000 0.00000 0.00000 2.12107 R26 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 R27 2.87796 0.00001 0.00000 0.00001 0.00001 2.87797 R28 2.81667 0.00002 0.00000 0.00001 0.00001 2.81668 R29 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 R30 2.12102 0.00002 0.00000 0.00004 0.00004 2.12107 R31 2.12806 0.00000 0.00000 -0.00002 -0.00002 2.12804 A1 2.20172 -0.00002 0.00000 0.00001 0.00001 2.20172 A2 1.86746 0.00001 0.00000 0.00002 0.00002 1.86748 A3 2.10322 0.00001 0.00000 0.00001 0.00001 2.10323 A4 2.20176 0.00000 0.00000 -0.00003 -0.00003 2.20172 A5 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A6 2.10312 0.00001 0.00000 0.00010 0.00010 2.10323 A7 2.35213 0.00000 0.00000 0.00000 0.00000 2.35214 A8 1.90275 0.00000 0.00000 0.00000 0.00000 1.90274 A9 2.02827 0.00000 0.00000 0.00000 0.00000 2.02827 A10 2.35213 0.00000 0.00000 0.00001 0.00001 2.35214 A11 1.90275 -0.00001 0.00000 -0.00001 -0.00001 1.90274 A12 2.02827 0.00000 0.00000 0.00000 0.00000 2.02827 A13 1.88428 0.00000 0.00000 0.00000 0.00000 1.88429 A14 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10012 A15 2.06322 0.00001 0.00000 0.00004 0.00004 2.06326 A16 2.10719 0.00000 0.00000 -0.00003 -0.00003 2.10717 A17 2.10011 0.00000 0.00000 0.00001 0.00001 2.10012 A18 2.06327 0.00000 0.00000 -0.00002 -0.00002 2.06326 A19 2.10716 0.00000 0.00000 0.00001 0.00001 2.10717 A20 2.09302 0.00000 0.00000 -0.00002 -0.00002 2.09300 A21 2.09392 0.00000 0.00000 0.00001 0.00001 2.09392 A22 2.02908 0.00000 0.00000 0.00001 0.00001 2.02909 A23 1.92135 0.00000 0.00000 -0.00004 -0.00004 1.92130 A24 1.87551 -0.00001 0.00000 -0.00003 -0.00003 1.87548 A25 1.98198 0.00002 0.00000 0.00001 0.00001 1.98199 A26 1.85762 0.00001 0.00000 0.00009 0.00009 1.85771 A27 1.91892 0.00000 0.00000 -0.00003 -0.00003 1.91889 A28 1.90376 0.00000 0.00000 0.00000 0.00000 1.90376 A29 2.09289 0.00001 0.00000 0.00011 0.00011 2.09300 A30 2.09398 -0.00001 0.00000 -0.00005 -0.00005 2.09392 A31 2.02912 0.00000 0.00000 -0.00003 -0.00003 2.02909 A32 1.98200 -0.00002 0.00000 -0.00001 -0.00001 1.98199 A33 1.91895 0.00000 0.00000 -0.00006 -0.00006 1.91889 A34 1.90371 0.00000 0.00000 0.00006 0.00006 1.90376 A35 1.92139 0.00002 0.00000 -0.00009 -0.00009 1.92130 A36 1.87535 0.00001 0.00000 0.00013 0.00013 1.87548 A37 1.85774 -0.00001 0.00000 -0.00003 -0.00003 1.85771 D1 0.00032 -0.00001 0.00000 -0.00033 -0.00033 0.00000 D2 2.64831 0.00000 0.00000 -0.00017 -0.00017 2.64814 D3 -2.64775 -0.00002 0.00000 -0.00039 -0.00039 -2.64815 D4 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D5 3.12567 0.00000 0.00000 0.00023 0.00023 3.12590 D6 -0.00581 0.00000 0.00000 0.00021 0.00021 -0.00561 D7 0.44412 0.00000 0.00000 0.00016 0.00016 0.44429 D8 -2.68737 0.00001 0.00000 0.00014 0.00014 -2.68723 D9 -3.12607 0.00000 0.00000 0.00017 0.00017 -3.12590 D10 0.00541 0.00000 0.00000 0.00020 0.00020 0.00561 D11 -0.44456 0.00001 0.00000 0.00027 0.00027 -0.44428 D12 2.68693 0.00001 0.00000 0.00030 0.00030 2.68723 D13 -0.00906 0.00000 0.00000 -0.00007 -0.00007 -0.00912 D14 3.12454 0.00000 0.00000 -0.00004 -0.00004 3.12449 D15 0.00920 0.00000 0.00000 -0.00008 -0.00008 0.00912 D16 -3.12439 0.00000 0.00000 -0.00010 -0.00010 -3.12449 D17 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D18 -2.97262 0.00000 0.00000 -0.00005 -0.00005 -2.97267 D19 2.97268 0.00000 0.00000 -0.00001 -0.00001 2.97267 D20 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D21 0.58806 0.00000 0.00000 -0.00021 -0.00021 0.58785 D22 -2.95335 0.00000 0.00000 -0.00016 -0.00016 -2.95351 D23 -2.72318 0.00000 0.00000 -0.00020 -0.00020 -2.72338 D24 0.01860 0.00000 0.00000 -0.00015 -0.00015 0.01845 D25 -0.58785 0.00000 0.00000 0.00000 0.00000 -0.58785 D26 2.95351 0.00000 0.00000 0.00000 0.00000 2.95351 D27 2.72340 0.00000 0.00000 -0.00002 -0.00002 2.72338 D28 -0.01842 0.00000 0.00000 -0.00003 -0.00003 -0.01845 D29 2.72196 0.00000 0.00000 0.00025 0.00025 2.72220 D30 -1.54509 0.00000 0.00000 0.00032 0.00032 -1.54477 D31 0.56197 -0.00001 0.00000 0.00031 0.00031 0.56228 D32 -0.80506 0.00000 0.00000 0.00025 0.00025 -0.80481 D33 1.21108 0.00000 0.00000 0.00032 0.00032 1.21141 D34 -2.96505 0.00000 0.00000 0.00031 0.00031 -2.96473 D35 0.00052 0.00000 0.00000 -0.00053 -0.00053 0.00000 D36 2.16192 0.00002 0.00000 -0.00069 -0.00069 2.16124 D37 -2.09032 0.00001 0.00000 -0.00073 -0.00073 -2.09105 D38 -2.16079 0.00000 0.00000 -0.00046 -0.00046 -2.16124 D39 0.00061 0.00001 0.00000 -0.00062 -0.00062 0.00000 D40 2.03156 0.00000 0.00000 -0.00066 -0.00066 2.03090 D41 2.09159 0.00000 0.00000 -0.00055 -0.00055 2.09104 D42 -2.03019 0.00001 0.00000 -0.00071 -0.00071 -2.03090 D43 0.00075 0.00000 0.00000 -0.00075 -0.00075 0.00000 D44 -0.56279 0.00000 0.00000 0.00051 0.00051 -0.56227 D45 -2.72286 0.00000 0.00000 0.00066 0.00066 -2.72220 D46 1.54410 0.00000 0.00000 0.00067 0.00067 1.54477 D47 2.96427 0.00001 0.00000 0.00047 0.00047 2.96474 D48 0.80419 0.00000 0.00000 0.00062 0.00061 0.80481 D49 -1.21203 0.00000 0.00000 0.00063 0.00063 -1.21140 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001611 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-3.328312D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4085 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4892 -DE/DX = 0.0 ! ! R4 R(1,19) 2.1625 -DE/DX = 0.0 ! ! R5 R(1,20) 2.7282 -DE/DX = 0.0 ! ! R6 R(1,21) 2.7221 -DE/DX = 0.0 ! ! R7 R(1,22) 2.5606 -DE/DX = 0.0 ! ! R8 R(2,4) 1.0929 -DE/DX = 0.0 ! ! R9 R(2,5) 1.4892 -DE/DX = 0.0 ! ! R10 R(2,14) 2.1625 -DE/DX = 0.0 ! ! R11 R(3,19) 2.3995 -DE/DX = 0.0 ! ! R12 R(3,20) 2.6661 -DE/DX = 0.0 ! ! R13 R(4,14) 2.3994 -DE/DX = 0.0 ! ! R14 R(5,6) 1.2205 -DE/DX = 0.0 ! ! R15 R(5,9) 1.409 -DE/DX = 0.0 ! ! R16 R(7,8) 1.2205 -DE/DX = 0.0 ! ! R17 R(7,9) 1.409 -DE/DX = 0.0 ! ! R18 R(10,11) 1.3972 -DE/DX = 0.0 ! ! R19 R(10,12) 1.1006 -DE/DX = 0.0 ! ! R20 R(10,19) 1.3931 -DE/DX = 0.0 ! ! R21 R(11,13) 1.1006 -DE/DX = 0.0 ! ! R22 R(11,14) 1.3931 -DE/DX = 0.0 ! ! R23 R(14,15) 1.4905 -DE/DX = 0.0 ! ! R24 R(14,16) 1.1024 -DE/DX = 0.0 ! ! R25 R(15,17) 1.1224 -DE/DX = 0.0 ! ! R26 R(15,18) 1.1261 -DE/DX = 0.0 ! ! R27 R(15,20) 1.523 -DE/DX = 0.0 ! ! R28 R(19,20) 1.4905 -DE/DX = 0.0 ! ! R29 R(19,22) 1.1024 -DE/DX = 0.0 ! ! R30 R(20,21) 1.1224 -DE/DX = 0.0 ! ! R31 R(20,23) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,3) 126.149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 106.9977 -DE/DX = 0.0 ! ! A3 A(3,1,7) 120.5055 -DE/DX = 0.0 ! ! A4 A(1,2,4) 126.1514 -DE/DX = 0.0 ! ! A5 A(1,2,5) 106.9991 -DE/DX = 0.0 ! ! A6 A(4,2,5) 120.5 -DE/DX = 0.0 ! ! A7 A(2,5,6) 134.7674 -DE/DX = 0.0 ! ! A8 A(2,5,9) 109.0193 -DE/DX = 0.0 ! ! A9 A(6,5,9) 116.2111 -DE/DX = 0.0 ! ! A10 A(1,7,8) 134.7669 -DE/DX = 0.0 ! ! A11 A(1,7,9) 109.0196 -DE/DX = 0.0 ! ! A12 A(8,7,9) 116.2113 -DE/DX = 0.0 ! ! A13 A(5,9,7) 107.9615 -DE/DX = 0.0 ! ! A14 A(11,10,12) 120.3285 -DE/DX = 0.0 ! ! A15 A(11,10,19) 118.2137 -DE/DX = 0.0 ! ! A16 A(12,10,19) 120.7333 -DE/DX = 0.0 ! ! A17 A(10,11,13) 120.3274 -DE/DX = 0.0 ! ! A18 A(10,11,14) 118.2167 -DE/DX = 0.0 ! ! A19 A(13,11,14) 120.7314 -DE/DX = 0.0 ! ! A20 A(11,14,15) 119.9211 -DE/DX = 0.0 ! ! A21 A(11,14,16) 119.9725 -DE/DX = 0.0 ! ! A22 A(15,14,16) 116.2576 -DE/DX = 0.0 ! ! A23 A(14,15,17) 110.0851 -DE/DX = 0.0 ! ! A24 A(14,15,18) 107.4586 -DE/DX = 0.0 ! ! A25 A(14,15,20) 113.559 -DE/DX = 0.0 ! ! A26 A(17,15,18) 106.4336 -DE/DX = 0.0 ! ! A27 A(17,15,20) 109.9459 -DE/DX = 0.0 ! ! A28 A(18,15,20) 109.0777 -DE/DX = 0.0 ! ! A29 A(10,19,20) 119.9139 -DE/DX = 0.0 ! ! A30 A(10,19,22) 119.976 -DE/DX = 0.0 ! ! A31 A(20,19,22) 116.2601 -DE/DX = 0.0 ! ! A32 A(15,20,19) 113.5601 -DE/DX = 0.0 ! ! A33 A(15,20,21) 109.9475 -DE/DX = 0.0 ! ! A34 A(15,20,23) 109.0743 -DE/DX = 0.0 ! ! A35 A(19,20,21) 110.0875 -DE/DX = 0.0 ! ! A36 A(19,20,23) 107.4496 -DE/DX = 0.0 ! ! A37 A(21,20,23) 106.4409 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0186 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 151.7371 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) -151.7049 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 0.0136 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 179.0879 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -0.3331 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) 25.4462 -DE/DX = 0.0 ! ! D8 D(3,1,7,9) -153.9748 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) -179.1107 -DE/DX = 0.0 ! ! D10 D(1,2,5,9) 0.3102 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) -25.4712 -DE/DX = 0.0 ! ! D12 D(4,2,5,9) 153.9497 -DE/DX = 0.0 ! ! D13 D(2,5,9,7) -0.5189 -DE/DX = 0.0 ! ! D14 D(6,5,9,7) 179.0229 -DE/DX = 0.0 ! ! D15 D(1,7,9,5) 0.5273 -DE/DX = 0.0 ! ! D16 D(8,7,9,5) -179.0145 -DE/DX = 0.0 ! ! D17 D(12,10,11,13) 0.0013 -DE/DX = 0.0 ! ! D18 D(12,10,11,14) -170.3188 -DE/DX = 0.0 ! ! D19 D(19,10,11,13) 170.3222 -DE/DX = 0.0 ! ! D20 D(19,10,11,14) 0.0021 -DE/DX = 0.0 ! ! D21 D(11,10,19,20) 33.6933 -DE/DX = 0.0 ! ! D22 D(11,10,19,22) -169.2146 -DE/DX = 0.0 ! ! D23 D(12,10,19,20) -156.0267 -DE/DX = 0.0 ! ! D24 D(12,10,19,22) 1.0655 -DE/DX = 0.0 ! ! D25 D(10,11,14,15) -33.6813 -DE/DX = 0.0 ! ! D26 D(10,11,14,16) 169.2239 -DE/DX = 0.0 ! ! D27 D(13,11,14,15) 156.0393 -DE/DX = 0.0 ! ! D28 D(13,11,14,16) -1.0555 -DE/DX = 0.0 ! ! D29 D(11,14,15,17) 155.9566 -DE/DX = 0.0 ! ! D30 D(11,14,15,18) -88.527 -DE/DX = 0.0 ! ! D31 D(11,14,15,20) 32.1984 -DE/DX = 0.0 ! ! D32 D(16,14,15,17) -46.1264 -DE/DX = 0.0 ! ! D33 D(16,14,15,18) 69.39 -DE/DX = 0.0 ! ! D34 D(16,14,15,20) -169.8846 -DE/DX = 0.0 ! ! D35 D(14,15,20,19) 0.03 -DE/DX = 0.0 ! ! D36 D(14,15,20,21) 123.8691 -DE/DX = 0.0 ! ! D37 D(14,15,20,23) -119.7666 -DE/DX = 0.0 ! ! D38 D(17,15,20,19) -123.8039 -DE/DX = 0.0 ! ! D39 D(17,15,20,21) 0.0352 -DE/DX = 0.0 ! ! D40 D(17,15,20,23) 116.3995 -DE/DX = 0.0 ! ! D41 D(18,15,20,19) 119.8395 -DE/DX = 0.0 ! ! D42 D(18,15,20,21) -116.3213 -DE/DX = 0.0 ! ! D43 D(18,15,20,23) 0.043 -DE/DX = 0.0 ! ! D44 D(10,19,20,15) -32.2453 -DE/DX = 0.0 ! ! D45 D(10,19,20,21) -156.0083 -DE/DX = 0.0 ! ! D46 D(10,19,20,23) 88.4704 -DE/DX = 0.0 ! ! D47 D(22,19,20,15) 169.8399 -DE/DX = 0.0 ! ! D48 D(22,19,20,21) 46.077 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 14:08:24 2011.