Entering Link 1 = C:\G09W\l1.exe PID= 5280. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 17-Dec-2009 ****************************************** %chk=D:\Computational Lab\Module 3\Endo2Opt.chk ------------------------------------------------------------------ # opt=(calcall,ts,modredundant,noeigen) freq am1 geom=connectivity ------------------------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; -------- Endo2Opt -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.82159 -0.70532 1.42308 C 0.82157 0.70508 1.42313 C 1.31631 1.36281 0.31551 C 1.31634 -1.36293 0.31539 H 0.28322 -1.2496 2.21411 H 0.2831 1.24931 2.21413 H 1.16686 2.44908 0.20053 H 1.167 -2.44921 0.20041 C 2.40438 -0.76122 -0.50476 H 3.38193 -1.12828 -0.08199 H 2.35257 -1.14432 -1.55855 C 2.40435 0.76121 -0.50473 H 3.38193 1.12818 -0.08195 H 2.35269 1.1443 -1.55858 O -1.94216 -2.22019 0.05538 C -1.46395 -1.13892 -0.24612 C -0.2827 -0.69731 -1.04108 O -2.15051 0.00015 0.22005 C -0.28257 0.69717 -1.04114 H 0.17772 -1.36051 -1.77663 C -1.46369 1.13907 -0.24618 H 0.17811 1.3602 -1.77669 O -1.9417 2.22042 0.0554 The following ModRedundant input section has been read: B 3 19 D B 4 17 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4104 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3799 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1008 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3799 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.1008 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.1025 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.4895 calculate D2E/DX2 analytically ! ! R8 R(3,19) 2.2 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.1025 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4895 calculate D2E/DX2 analytically ! ! R11 R(4,17) 2.2 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1265 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1225 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5224 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1265 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1225 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.2201 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4907 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.4093 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.3945 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.0922 calculate D2E/DX2 analytically ! ! R22 R(18,21) 1.4093 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4907 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0922 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.2201 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4629 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6303 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.0999 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4641 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.6313 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.0967 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.3135 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.7572 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 95.1749 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 116.0743 calculate D2E/DX2 analytically ! ! A11 A(7,3,19) 97.7745 calculate D2E/DX2 analytically ! ! A12 A(12,3,19) 93.9619 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 120.3108 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.7561 calculate D2E/DX2 analytically ! ! A15 A(1,4,17) 95.1723 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 116.0756 calculate D2E/DX2 analytically ! ! A17 A(8,4,17) 97.778 calculate D2E/DX2 analytically ! ! A18 A(9,4,17) 93.9687 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 107.1941 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 110.2024 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 113.8254 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.33 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.017 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.9576 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 113.8239 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 107.1968 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 110.2151 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.0105 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.9542 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.3256 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 134.8176 calculate D2E/DX2 analytically ! ! A32 A(15,16,18) 116.3324 calculate D2E/DX2 analytically ! ! A33 A(17,16,18) 108.8439 calculate D2E/DX2 analytically ! ! A34 A(4,17,16) 99.0626 calculate D2E/DX2 analytically ! ! A35 A(4,17,19) 107.6088 calculate D2E/DX2 analytically ! ! A36 A(4,17,20) 85.7056 calculate D2E/DX2 analytically ! ! A37 A(16,17,19) 107.2372 calculate D2E/DX2 analytically ! ! A38 A(16,17,20) 120.8836 calculate D2E/DX2 analytically ! ! A39 A(19,17,20) 127.3844 calculate D2E/DX2 analytically ! ! A40 A(16,18,21) 107.8375 calculate D2E/DX2 analytically ! ! A41 A(3,19,17) 107.614 calculate D2E/DX2 analytically ! ! A42 A(3,19,21) 99.0492 calculate D2E/DX2 analytically ! ! A43 A(3,19,22) 85.7032 calculate D2E/DX2 analytically ! ! A44 A(17,19,21) 107.2377 calculate D2E/DX2 analytically ! ! A45 A(17,19,22) 127.3827 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 120.8891 calculate D2E/DX2 analytically ! ! A47 A(18,21,19) 108.8432 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 116.3278 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 134.8229 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 169.823 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -169.8302 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0071 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -168.8992 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 30.9854 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,17) -66.7579 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.7752 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) -159.3401 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,17) 102.9166 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) 168.8926 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) -30.9839 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,19) 66.7532 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -0.7751 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) 159.3484 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,19) -102.9146 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) 29.6499 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) -90.9741 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) 153.715 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) -169.4227 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) 69.9533 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) -45.3575 calculate D2E/DX2 analytically ! ! D23 D(19,3,12,9) -68.77 calculate D2E/DX2 analytically ! ! D24 D(19,3,12,13) 170.6059 calculate D2E/DX2 analytically ! ! D25 D(19,3,12,14) 55.2951 calculate D2E/DX2 analytically ! ! D26 D(2,3,19,17) -57.9297 calculate D2E/DX2 analytically ! ! D27 D(2,3,19,21) 53.5022 calculate D2E/DX2 analytically ! ! D28 D(2,3,19,22) 174.1226 calculate D2E/DX2 analytically ! ! D29 D(7,3,19,17) -179.5215 calculate D2E/DX2 analytically ! ! D30 D(7,3,19,21) -68.0896 calculate D2E/DX2 analytically ! ! D31 D(7,3,19,22) 52.5308 calculate D2E/DX2 analytically ! ! D32 D(12,3,19,17) 63.4694 calculate D2E/DX2 analytically ! ! D33 D(12,3,19,21) 174.9013 calculate D2E/DX2 analytically ! ! D34 D(12,3,19,22) -64.4784 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 90.9763 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -153.7158 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) -29.655 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -69.9426 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 45.3653 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) 169.4262 calculate D2E/DX2 analytically ! ! D41 D(17,4,9,10) -170.6028 calculate D2E/DX2 analytically ! ! D42 D(17,4,9,11) -55.2949 calculate D2E/DX2 analytically ! ! D43 D(17,4,9,12) 68.7659 calculate D2E/DX2 analytically ! ! D44 D(1,4,17,16) -53.487 calculate D2E/DX2 analytically ! ! D45 D(1,4,17,19) 57.9482 calculate D2E/DX2 analytically ! ! D46 D(1,4,17,20) -174.1022 calculate D2E/DX2 analytically ! ! D47 D(8,4,17,16) 68.1021 calculate D2E/DX2 analytically ! ! D48 D(8,4,17,19) 179.5373 calculate D2E/DX2 analytically ! ! D49 D(8,4,17,20) -52.5131 calculate D2E/DX2 analytically ! ! D50 D(9,4,17,16) -174.8857 calculate D2E/DX2 analytically ! ! D51 D(9,4,17,19) -63.4505 calculate D2E/DX2 analytically ! ! D52 D(9,4,17,20) 64.4991 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0032 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) 119.6048 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) -124.2027 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -119.6006 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.001 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 116.1935 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 124.196 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -116.2023 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0099 calculate D2E/DX2 analytically ! ! D62 D(15,16,17,4) -69.3856 calculate D2E/DX2 analytically ! ! D63 D(15,16,17,19) 178.8843 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,20) 21.018 calculate D2E/DX2 analytically ! ! D65 D(18,16,17,4) 111.5838 calculate D2E/DX2 analytically ! ! D66 D(18,16,17,19) -0.1462 calculate D2E/DX2 analytically ! ! D67 D(18,16,17,20) -158.0125 calculate D2E/DX2 analytically ! ! D68 D(15,16,18,21) -178.9985 calculate D2E/DX2 analytically ! ! D69 D(17,16,18,21) 0.2343 calculate D2E/DX2 analytically ! ! D70 D(4,17,19,3) -0.01 calculate D2E/DX2 analytically ! ! D71 D(4,17,19,21) -105.7509 calculate D2E/DX2 analytically ! ! D72 D(4,17,19,22) 98.2495 calculate D2E/DX2 analytically ! ! D73 D(16,17,19,3) 105.7436 calculate D2E/DX2 analytically ! ! D74 D(16,17,19,21) 0.0027 calculate D2E/DX2 analytically ! ! D75 D(16,17,19,22) -155.9968 calculate D2E/DX2 analytically ! ! D76 D(20,17,19,3) -98.2693 calculate D2E/DX2 analytically ! ! D77 D(20,17,19,21) 155.9898 calculate D2E/DX2 analytically ! ! D78 D(20,17,19,22) -0.0097 calculate D2E/DX2 analytically ! ! D79 D(16,18,21,19) -0.2326 calculate D2E/DX2 analytically ! ! D80 D(16,18,21,23) 179.0026 calculate D2E/DX2 analytically ! ! D81 D(3,19,21,18) -111.5889 calculate D2E/DX2 analytically ! ! D82 D(3,19,21,23) 69.3775 calculate D2E/DX2 analytically ! ! D83 D(17,19,21,18) 0.1416 calculate D2E/DX2 analytically ! ! D84 D(17,19,21,23) -178.8919 calculate D2E/DX2 analytically ! ! D85 D(22,19,21,18) 158.0174 calculate D2E/DX2 analytically ! ! D86 D(22,19,21,23) -21.0161 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821586 -0.705316 1.423082 2 6 0 0.821570 0.705079 1.423134 3 6 0 1.316308 1.362811 0.315512 4 6 0 1.316345 -1.362933 0.315393 5 1 0 0.283219 -1.249600 2.214114 6 1 0 0.283096 1.249313 2.214135 7 1 0 1.166857 2.449077 0.200527 8 1 0 1.166995 -2.449211 0.200407 9 6 0 2.404385 -0.761218 -0.504757 10 1 0 3.381930 -1.128278 -0.081994 11 1 0 2.352567 -1.144325 -1.558545 12 6 0 2.404349 0.761208 -0.504732 13 1 0 3.381930 1.128182 -0.081953 14 1 0 2.352691 1.144300 -1.558577 15 8 0 -1.942161 -2.220188 0.055377 16 6 0 -1.463946 -1.138918 -0.246124 17 6 0 -0.282696 -0.697312 -1.041081 18 8 0 -2.150513 0.000145 0.220049 19 6 0 -0.282569 0.697171 -1.041143 20 1 0 0.177724 -1.360512 -1.776627 21 6 0 -1.463686 1.139071 -0.246179 22 1 0 0.178107 1.360197 -1.776686 23 8 0 -1.941701 2.220416 0.055396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410395 0.000000 3 C 2.397626 1.379930 0.000000 4 C 1.379936 2.397617 2.725744 0.000000 5 H 1.100824 2.176291 3.390672 2.164563 0.000000 6 H 2.176306 1.100830 2.164528 3.390672 2.498913 7 H 3.400595 2.157666 1.102511 3.816669 4.302971 8 H 2.157641 3.400577 3.816681 1.102509 2.505023 9 C 2.494984 2.893457 2.523539 1.489476 3.482832 10 H 2.999919 3.490280 3.260418 2.116512 3.858606 11 H 3.380346 3.828140 3.297219 2.152484 4.304212 12 C 2.893492 2.494996 1.489482 2.523556 3.991824 13 H 3.490302 2.999958 2.116559 3.260396 4.530760 14 H 3.828270 3.380510 2.152683 3.297271 4.924090 15 O 3.435659 4.250430 4.850069 3.379401 3.248769 16 C 2.863200 3.377918 3.782049 2.845259 3.019537 17 C 2.700297 3.042772 2.939603 2.200001 3.349862 18 O 3.283038 3.282929 3.726234 3.726416 3.385441 19 C 3.042784 2.700342 2.199999 2.939514 3.834935 20 H 3.328961 3.862600 3.617998 2.381808 3.993675 21 C 3.377967 2.863102 2.844982 3.782058 3.848437 22 H 3.862503 3.328975 2.381764 3.617709 4.769546 23 O 4.250438 3.435494 3.379019 4.850037 4.653101 6 7 8 9 10 6 H 0.000000 7 H 2.505012 0.000000 8 H 4.302959 4.898287 0.000000 9 C 3.991801 3.512107 2.208553 0.000000 10 H 4.530775 4.217088 2.594330 1.126524 0.000000 11 H 4.923955 4.172862 2.490425 1.122464 1.800014 12 C 3.482843 2.208546 3.512129 1.522426 2.168993 13 H 3.858687 2.594437 4.217037 2.168915 2.256460 14 H 4.304370 2.490600 4.172915 2.178120 2.899007 15 O 4.652896 5.611514 3.120951 4.618961 5.436643 16 C 3.848204 4.471501 2.972896 3.895321 4.848666 17 C 3.834827 3.680021 2.590762 2.740827 3.812488 18 O 3.385151 4.123420 4.123784 4.674624 5.654423 19 C 3.349876 2.590705 3.680000 3.103922 4.204852 20 H 4.769536 4.404599 2.464261 2.633405 3.632169 21 C 3.019361 2.972443 4.471654 4.317399 5.352366 22 H 3.993741 2.464277 4.404359 3.327840 4.396472 23 O 3.248525 3.120334 5.611634 5.300224 6.290761 11 12 13 14 15 11 H 0.000000 12 C 2.178132 0.000000 13 H 2.899000 1.126533 0.000000 14 H 2.288625 1.122505 1.800002 0.000000 15 O 4.712421 5.300433 6.290976 5.689497 0.000000 16 C 4.035870 4.317529 5.352495 4.637061 1.220138 17 C 2.722536 3.104056 4.204978 3.256471 2.505033 18 O 4.975032 4.674536 5.654344 4.975083 2.236159 19 C 3.256187 2.740687 3.812397 2.722547 3.530946 20 H 2.196415 3.328254 4.396869 3.324472 2.930732 21 C 4.636808 3.895038 4.848410 4.035734 3.406537 22 H 3.323927 2.633023 3.631864 2.196133 4.546553 23 O 5.689203 4.618569 5.436257 4.712190 4.440604 16 17 18 19 20 16 C 0.000000 17 C 1.490745 0.000000 18 O 1.409311 2.359160 0.000000 19 C 2.323559 1.394483 2.359166 0.000000 20 H 2.255354 1.092177 3.355412 2.233130 0.000000 21 C 2.277989 2.323555 1.409345 1.490731 3.359228 22 H 3.359245 2.233114 3.355467 1.092177 2.720709 23 O 3.406507 3.530962 2.236139 2.505073 4.546572 21 22 23 21 C 0.000000 22 H 2.255401 0.000000 23 O 1.220145 2.930885 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821586 -0.705316 1.423082 2 6 0 0.821570 0.705079 1.423134 3 6 0 1.316308 1.362811 0.315512 4 6 0 1.316345 -1.362933 0.315393 5 1 0 0.283219 -1.249600 2.214114 6 1 0 0.283096 1.249313 2.214135 7 1 0 1.166857 2.449077 0.200527 8 1 0 1.166995 -2.449211 0.200407 9 6 0 2.404385 -0.761218 -0.504757 10 1 0 3.381930 -1.128278 -0.081994 11 1 0 2.352567 -1.144325 -1.558545 12 6 0 2.404349 0.761208 -0.504732 13 1 0 3.381930 1.128182 -0.081953 14 1 0 2.352691 1.144300 -1.558577 15 8 0 -1.942161 -2.220188 0.055377 16 6 0 -1.463946 -1.138918 -0.246124 17 6 0 -0.282696 -0.697312 -1.041081 18 8 0 -2.150513 0.000145 0.220049 19 6 0 -0.282569 0.697171 -1.041143 20 1 0 0.177724 -1.360512 -1.776627 21 6 0 -1.463686 1.139071 -0.246179 22 1 0 0.178107 1.360197 -1.776686 23 8 0 -1.941701 2.220416 0.055396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583176 0.8607640 0.6515205 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8655647348 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.523880827975E-01 A.U. after 16 cycles Convg = 0.6611D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.19D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.20D-02 Max=3.08D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.03D-03 Max=1.25D-01 LinEq1: Iter= 3 NonCon= 72 RMS=1.66D-03 Max=2.40D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.29D-04 Max=4.04D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.88D-05 Max=4.85D-04 LinEq1: Iter= 6 NonCon= 72 RMS=7.67D-06 Max=5.79D-05 LinEq1: Iter= 7 NonCon= 72 RMS=9.07D-07 Max=5.26D-06 LinEq1: Iter= 8 NonCon= 39 RMS=1.14D-07 Max=9.51D-07 LinEq1: Iter= 9 NonCon= 4 RMS=2.37D-08 Max=2.21D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.81D-09 Max=5.96D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 99.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.55511 -1.45835 -1.44324 -1.36894 -1.23472 Alpha occ. eigenvalues -- -1.19129 -1.18540 -0.97058 -0.89564 -0.86704 Alpha occ. eigenvalues -- -0.83318 -0.81398 -0.68209 -0.66110 -0.64648 Alpha occ. eigenvalues -- -0.64450 -0.63030 -0.60005 -0.58856 -0.57215 Alpha occ. eigenvalues -- -0.55346 -0.54821 -0.54308 -0.53068 -0.52259 Alpha occ. eigenvalues -- -0.47833 -0.47233 -0.45793 -0.45413 -0.44484 Alpha occ. eigenvalues -- -0.43101 -0.42483 -0.37131 -0.34395 Alpha virt. eigenvalues -- -0.03720 -0.01907 0.03060 0.05419 0.06701 Alpha virt. eigenvalues -- 0.06767 0.09044 0.10408 0.11488 0.11690 Alpha virt. eigenvalues -- 0.11831 0.12961 0.13627 0.13843 0.14087 Alpha virt. eigenvalues -- 0.14371 0.14589 0.15078 0.15319 0.15493 Alpha virt. eigenvalues -- 0.16057 0.16379 0.17803 0.18488 0.19345 Alpha virt. eigenvalues -- 0.19599 0.22728 0.23052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149967 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149975 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.099753 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.099758 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847831 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847830 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861453 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861460 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.138267 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900391 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.911491 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138265 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900402 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.911481 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.261952 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678390 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.198808 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.258240 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.198825 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.822568 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.678382 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.822564 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.261950 Mulliken atomic charges: 1 1 C -0.149967 2 C -0.149975 3 C -0.099753 4 C -0.099758 5 H 0.152169 6 H 0.152170 7 H 0.138547 8 H 0.138540 9 C -0.138267 10 H 0.099609 11 H 0.088509 12 C -0.138265 13 H 0.099598 14 H 0.088519 15 O -0.261952 16 C 0.321610 17 C -0.198808 18 O -0.258240 19 C -0.198825 20 H 0.177432 21 C 0.321618 22 H 0.177436 23 O -0.261950 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002203 2 C 0.002195 3 C 0.038795 4 C 0.038782 9 C 0.049851 12 C 0.049852 15 O -0.261952 16 C 0.321610 17 C -0.021377 18 O -0.258240 19 C -0.021389 21 C 0.321618 23 O -0.261950 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.191928 2 C -0.191932 3 C -0.112862 4 C -0.112868 5 H 0.145556 6 H 0.145553 7 H 0.106212 8 H 0.106205 9 C -0.036223 10 H 0.050185 11 H 0.035039 12 C -0.036198 13 H 0.050172 14 H 0.035047 15 O -0.705489 16 C 1.108458 17 C -0.124114 18 O -0.800587 19 C -0.124227 20 H 0.125478 21 C 1.108464 22 H 0.125496 23 O -0.705475 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046372 2 C -0.046379 3 C -0.006650 4 C -0.006663 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.049001 10 H 0.000000 11 H 0.000000 12 C 0.049021 13 H 0.000000 14 H 0.000000 15 O -0.705489 16 C 1.108458 17 C 0.001364 18 O -0.800587 19 C 0.001269 20 H 0.000000 21 C 1.108464 22 H 0.000000 23 O -0.705475 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6448 Y= -0.0004 Z= -2.0375 Tot= 6.0013 N-N= 4.688655647348D+02 E-N=-7.407864674500D+02 KE=-1.462106852172D+02 Exact polarizability: 94.004 0.002 122.385 -3.428 0.000 81.462 Approx polarizability: 62.482 0.003 116.972 -4.324 0.001 70.692 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001031 0.000010875 -0.000001274 2 6 -0.000008596 -0.000004809 -0.000001301 3 6 0.008224157 0.003422688 0.006974395 4 6 0.008211349 -0.003421525 0.007006882 5 1 0.000000741 -0.000001019 0.000000729 6 1 0.000005572 -0.000002992 0.000003629 7 1 -0.000006122 -0.000004211 -0.000000049 8 1 -0.000007732 0.000003282 -0.000006203 9 6 -0.000017051 -0.000032016 0.000014953 10 1 -0.000005259 0.000015405 -0.000008930 11 1 0.000014909 0.000023634 -0.000028091 12 6 0.000014279 0.000019881 0.000010098 13 1 -0.000012202 -0.000006919 -0.000006597 14 1 0.000000275 -0.000023150 0.000005104 15 8 -0.000005505 -0.000014925 0.000004348 16 6 0.000021271 0.000001381 -0.000005168 17 6 -0.008211542 0.003429047 -0.006978957 18 8 0.000009864 0.000008651 -0.000002919 19 6 -0.008210792 -0.003428748 -0.006974702 20 1 -0.000006529 0.000002981 -0.000001960 21 6 -0.000002294 -0.000000488 0.000006068 22 1 -0.000016335 -0.000000490 -0.000004241 23 8 0.000006510 0.000003467 -0.000005815 ------------------------------------------------------------------- Cartesian Forces: Max 0.008224157 RMS 0.002723871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011048607 RMS 0.001249296 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.03817 0.00113 0.00436 0.00817 0.00937 Eigenvalues --- 0.01117 0.01206 0.01235 0.01749 0.01822 Eigenvalues --- 0.02246 0.02275 0.02479 0.03051 0.03328 Eigenvalues --- 0.03417 0.03485 0.03577 0.03679 0.03802 Eigenvalues --- 0.03870 0.04381 0.05032 0.05040 0.05224 Eigenvalues --- 0.05933 0.07252 0.07280 0.07917 0.08014 Eigenvalues --- 0.08783 0.10500 0.11097 0.11150 0.11654 Eigenvalues --- 0.13284 0.14326 0.16656 0.17188 0.25537 Eigenvalues --- 0.30744 0.31458 0.31709 0.32220 0.33500 Eigenvalues --- 0.34704 0.35104 0.35289 0.35479 0.36200 Eigenvalues --- 0.37281 0.37854 0.38729 0.39838 0.40791 Eigenvalues --- 0.41034 0.44403 0.49767 0.56834 0.62364 Eigenvalues --- 0.68272 1.17565 1.184701000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R11 R8 D77 D75 D86 1 0.53850 0.53840 0.16106 -0.16102 0.13237 D64 D76 D72 D12 D6 1 -0.13236 0.13193 -0.13191 0.13136 -0.13135 RFO step: Lambda0=3.550726668D-03 Lambda=-1.56674143D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.01771454 RMS(Int)= 0.00051078 Iteration 2 RMS(Cart)= 0.00048483 RMS(Int)= 0.00027701 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00027701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66526 0.00044 0.00000 -0.02334 -0.02314 2.64212 R2 2.60770 0.00021 0.00000 0.02239 0.02249 2.63019 R3 2.08026 0.00000 0.00000 -0.00027 -0.00027 2.07998 R4 2.60769 0.00022 0.00000 0.02240 0.02250 2.63019 R5 2.08027 0.00000 0.00000 -0.00028 -0.00028 2.07998 R6 2.08344 0.00000 0.00000 -0.00020 -0.00020 2.08325 R7 2.81471 0.00016 0.00000 0.00201 0.00204 2.81675 R8 4.15740 0.01105 0.00000 -0.07700 -0.07708 4.08031 R9 2.08344 0.00000 0.00000 -0.00019 -0.00019 2.08325 R10 2.81470 0.00017 0.00000 0.00202 0.00205 2.81675 R11 4.15740 0.01104 0.00000 -0.07705 -0.07713 4.08027 R12 2.12882 -0.00001 0.00000 -0.00073 -0.00073 2.12809 R13 2.12115 0.00002 0.00000 -0.00013 -0.00013 2.12102 R14 2.87697 0.00040 0.00000 0.00100 0.00108 2.87804 R15 2.12884 -0.00002 0.00000 -0.00074 -0.00074 2.12810 R16 2.12123 -0.00001 0.00000 -0.00019 -0.00019 2.12103 R17 2.30573 0.00002 0.00000 0.00082 0.00082 2.30655 R18 2.81710 0.00000 0.00000 -0.00296 -0.00287 2.81423 R19 2.66321 -0.00002 0.00000 -0.00053 -0.00076 2.66245 R20 2.63519 -0.00083 0.00000 0.02386 0.02388 2.65907 R21 2.06392 0.00000 0.00000 0.00135 0.00135 2.06526 R22 2.66328 -0.00004 0.00000 -0.00058 -0.00082 2.66246 R23 2.81707 0.00000 0.00000 -0.00294 -0.00286 2.81422 R24 2.06391 0.00000 0.00000 0.00135 0.00135 2.06526 R25 2.30574 0.00000 0.00000 0.00081 0.00081 2.30655 A1 2.06757 0.00019 0.00000 -0.00460 -0.00483 2.06274 A2 2.08794 -0.00006 0.00000 0.01131 0.01143 2.09937 A3 2.11359 -0.00010 0.00000 -0.00607 -0.00596 2.10763 A4 2.06759 0.00019 0.00000 -0.00461 -0.00485 2.06274 A5 2.08796 -0.00006 0.00000 0.01129 0.01141 2.09937 A6 2.11354 -0.00010 0.00000 -0.00603 -0.00592 2.10762 A7 2.09987 0.00016 0.00000 -0.00538 -0.00567 2.09419 A8 2.10761 -0.00035 0.00000 -0.01396 -0.01479 2.09282 A9 1.66112 0.00019 0.00000 0.02975 0.02997 1.69108 A10 2.02588 0.00016 0.00000 0.00322 0.00297 2.02885 A11 1.70649 -0.00036 0.00000 0.00322 0.00310 1.70959 A12 1.63994 0.00022 0.00000 0.01430 0.01460 1.65455 A13 2.09982 0.00016 0.00000 -0.00534 -0.00564 2.09418 A14 2.10759 -0.00035 0.00000 -0.01395 -0.01478 2.09281 A15 1.66107 0.00019 0.00000 0.02979 0.03000 1.69107 A16 2.02590 0.00016 0.00000 0.00319 0.00294 2.02884 A17 1.70655 -0.00036 0.00000 0.00317 0.00306 1.70961 A18 1.64006 0.00022 0.00000 0.01421 0.01451 1.65458 A19 1.87089 -0.00005 0.00000 0.00415 0.00421 1.87510 A20 1.92339 -0.00004 0.00000 -0.00161 -0.00156 1.92184 A21 1.98663 0.00019 0.00000 -0.00501 -0.00521 1.98142 A22 1.85581 0.00003 0.00000 0.00188 0.00185 1.85766 A23 1.90270 -0.00022 0.00000 0.00100 0.00098 1.90369 A24 1.91912 0.00007 0.00000 0.00019 0.00032 1.91944 A25 1.98660 0.00020 0.00000 -0.00499 -0.00519 1.98141 A26 1.87094 -0.00005 0.00000 0.00411 0.00417 1.87511 A27 1.92362 -0.00006 0.00000 -0.00180 -0.00175 1.92187 A28 1.90259 -0.00022 0.00000 0.00110 0.00108 1.90367 A29 1.91906 0.00008 0.00000 0.00024 0.00037 1.91943 A30 1.85573 0.00003 0.00000 0.00194 0.00191 1.85764 A31 2.35301 0.00002 0.00000 -0.00077 -0.00087 2.35214 A32 2.03038 0.00003 0.00000 -0.00187 -0.00197 2.02841 A33 1.89968 -0.00005 0.00000 0.00271 0.00290 1.90259 A34 1.72897 0.00021 0.00000 0.01427 0.01430 1.74327 A35 1.87813 -0.00054 0.00000 0.00000 -0.00013 1.87800 A36 1.49585 0.00023 0.00000 0.05169 0.05214 1.54798 A37 1.87164 0.00011 0.00000 -0.00371 -0.00384 1.86781 A38 2.10982 -0.00007 0.00000 -0.00559 -0.00724 2.10258 A39 2.22328 0.00000 0.00000 -0.02002 -0.02102 2.20226 A40 1.88212 -0.00012 0.00000 0.00195 0.00180 1.88392 A41 1.87822 -0.00055 0.00000 -0.00009 -0.00021 1.87801 A42 1.72873 0.00021 0.00000 0.01445 0.01448 1.74322 A43 1.49580 0.00023 0.00000 0.05172 0.05217 1.54797 A44 1.87165 0.00011 0.00000 -0.00371 -0.00384 1.86781 A45 2.22325 0.00000 0.00000 -0.01999 -0.02099 2.20226 A46 2.10991 -0.00007 0.00000 -0.00565 -0.00731 2.10260 A47 1.89967 -0.00005 0.00000 0.00272 0.00291 1.90258 A48 2.03030 0.00004 0.00000 -0.00180 -0.00191 2.02840 A49 2.35310 0.00001 0.00000 -0.00084 -0.00095 2.35216 D1 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 2.96397 0.00020 0.00000 0.00343 0.00347 2.96744 D3 -2.96410 -0.00020 0.00000 -0.00334 -0.00337 -2.96747 D4 -0.00012 0.00000 0.00000 0.00010 0.00010 -0.00003 D5 -2.94785 -0.00019 0.00000 -0.00379 -0.00367 -2.95152 D6 0.54080 -0.00015 0.00000 0.04974 0.04958 0.59037 D7 -1.16514 -0.00046 0.00000 0.01717 0.01717 -1.14797 D8 0.01353 0.00001 0.00000 0.00144 0.00156 0.01509 D9 -2.78101 0.00006 0.00000 0.05497 0.05480 -2.72621 D10 1.79623 -0.00025 0.00000 0.02240 0.02240 1.81863 D11 2.94773 0.00020 0.00000 0.00388 0.00376 2.95149 D12 -0.54077 0.00015 0.00000 -0.04977 -0.04960 -0.59037 D13 1.16506 0.00046 0.00000 -0.01712 -0.01712 1.14795 D14 -0.01353 -0.00001 0.00000 -0.00145 -0.00157 -0.01509 D15 2.78115 -0.00006 0.00000 -0.05509 -0.05492 2.72623 D16 -1.79620 0.00025 0.00000 -0.02244 -0.02244 -1.81864 D17 0.51749 -0.00015 0.00000 0.04738 0.04720 0.56468 D18 -1.58780 0.00004 0.00000 0.04624 0.04617 -1.54162 D19 2.68283 0.00006 0.00000 0.04259 0.04250 2.72533 D20 -2.95698 -0.00019 0.00000 -0.00555 -0.00571 -2.96270 D21 1.22092 0.00000 0.00000 -0.00670 -0.00673 1.21418 D22 -0.79164 0.00002 0.00000 -0.01034 -0.01041 -0.80204 D23 -1.20026 -0.00045 0.00000 0.00590 0.00583 -1.19444 D24 2.97764 -0.00026 0.00000 0.00476 0.00480 2.98244 D25 0.96508 -0.00024 0.00000 0.00111 0.00113 0.96621 D26 -1.01106 0.00013 0.00000 0.00769 0.00778 -1.00328 D27 0.93379 0.00017 0.00000 0.00945 0.00941 0.94320 D28 3.03901 0.00013 0.00000 0.01110 0.01120 3.05021 D29 -3.13324 -0.00001 0.00000 0.00618 0.00617 -3.12707 D30 -1.18839 0.00003 0.00000 0.00794 0.00780 -1.18059 D31 0.91683 -0.00001 0.00000 0.00959 0.00959 0.92642 D32 1.10775 -0.00017 0.00000 -0.00028 -0.00019 1.10756 D33 3.05260 -0.00012 0.00000 0.00148 0.00144 3.05405 D34 -1.12536 -0.00016 0.00000 0.00313 0.00323 -1.12213 D35 1.58784 -0.00004 0.00000 -0.04624 -0.04618 1.54166 D36 -2.68285 -0.00005 0.00000 -0.04256 -0.04246 -2.72531 D37 -0.51758 0.00015 0.00000 -0.04728 -0.04709 -0.56467 D38 -1.22073 0.00000 0.00000 0.00658 0.00661 -1.21412 D39 0.79177 -0.00002 0.00000 0.01026 0.01033 0.80210 D40 2.95704 0.00019 0.00000 0.00554 0.00570 2.96274 D41 -2.97758 0.00026 0.00000 -0.00478 -0.00482 -2.98240 D42 -0.96508 0.00025 0.00000 -0.00109 -0.00111 -0.96619 D43 1.20019 0.00046 0.00000 -0.00582 -0.00574 1.19445 D44 -0.93353 -0.00017 0.00000 -0.00962 -0.00959 -0.94311 D45 1.01139 -0.00013 0.00000 -0.00790 -0.00800 1.00339 D46 -3.03866 -0.00013 0.00000 -0.01134 -0.01144 -3.05010 D47 1.18861 -0.00003 0.00000 -0.00807 -0.00793 1.18067 D48 3.13352 0.00001 0.00000 -0.00635 -0.00635 3.12717 D49 -0.91653 0.00001 0.00000 -0.00979 -0.00979 -0.92632 D50 -3.05233 0.00012 0.00000 -0.00166 -0.00162 -3.05395 D51 -1.10742 0.00017 0.00000 0.00006 -0.00003 -1.10745 D52 1.12572 0.00016 0.00000 -0.00339 -0.00348 1.12224 D53 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D54 2.08750 -0.00010 0.00000 0.00270 0.00263 2.09013 D55 -2.16775 -0.00014 0.00000 0.00580 0.00576 -2.16199 D56 -2.08742 0.00009 0.00000 -0.00280 -0.00273 -2.09015 D57 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D58 2.02796 -0.00004 0.00000 0.00307 0.00310 2.03106 D59 2.16763 0.00014 0.00000 -0.00574 -0.00570 2.16193 D60 -2.02811 0.00005 0.00000 -0.00297 -0.00300 -2.03112 D61 -0.00017 0.00001 0.00000 0.00013 0.00013 -0.00004 D62 -1.21101 -0.00033 0.00000 0.00594 0.00581 -1.20520 D63 3.12212 0.00014 0.00000 0.00136 0.00140 3.12352 D64 0.36683 0.00005 0.00000 0.07440 0.07446 0.44130 D65 1.94751 -0.00040 0.00000 0.00028 0.00014 1.94764 D66 -0.00255 0.00008 0.00000 -0.00430 -0.00427 -0.00682 D67 -2.75784 -0.00002 0.00000 0.06874 0.06879 -2.68905 D68 -3.12411 -0.00018 0.00000 0.00255 0.00251 -3.12160 D69 0.00409 -0.00012 0.00000 0.00703 0.00701 0.01109 D70 -0.00018 0.00000 0.00000 0.00011 0.00012 -0.00006 D71 -1.84570 -0.00005 0.00000 -0.01459 -0.01452 -1.86022 D72 1.71478 -0.00014 0.00000 0.06023 0.05973 1.77451 D73 1.84557 0.00006 0.00000 0.01465 0.01458 1.86015 D74 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D75 -2.72266 -0.00008 0.00000 0.07476 0.07419 -2.64846 D76 -1.71512 0.00014 0.00000 -0.06002 -0.05952 -1.77464 D77 2.72254 0.00008 0.00000 -0.07472 -0.07415 2.64839 D78 -0.00017 0.00000 0.00000 0.00009 0.00010 -0.00007 D79 -0.00406 0.00012 0.00000 -0.00706 -0.00704 -0.01110 D80 3.12419 0.00018 0.00000 -0.00261 -0.00257 3.12162 D81 -1.94759 0.00041 0.00000 -0.00017 -0.00003 -1.94762 D82 1.21087 0.00034 0.00000 -0.00580 -0.00567 1.20519 D83 0.00247 -0.00007 0.00000 0.00438 0.00435 0.00683 D84 -3.12225 -0.00014 0.00000 -0.00125 -0.00129 -3.12354 D85 2.75792 0.00002 0.00000 -0.06877 -0.06881 2.68911 D86 -0.36680 -0.00005 0.00000 -0.07440 -0.07446 -0.44126 Item Value Threshold Converged? Maximum Force 0.011049 0.000450 NO RMS Force 0.001249 0.000300 NO Maximum Displacement 0.085687 0.001800 NO RMS Displacement 0.017850 0.001200 NO Predicted change in Energy= 1.073929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.834368 -0.699157 1.438980 2 6 0 0.834392 0.698994 1.439012 3 6 0 1.297634 1.356433 0.303061 4 6 0 1.297583 -1.356558 0.302992 5 1 0 0.328418 -1.254242 2.243585 6 1 0 0.328439 1.254061 2.243628 7 1 0 1.146742 2.443139 0.195334 8 1 0 1.146677 -2.443258 0.195235 9 6 0 2.402385 -0.761559 -0.501472 10 1 0 3.373294 -1.129586 -0.065491 11 1 0 2.362048 -1.144966 -1.555581 12 6 0 2.402419 0.761437 -0.501429 13 1 0 3.373344 1.129379 -0.065409 14 1 0 2.362145 1.144898 -1.555526 15 8 0 -1.948867 -2.219388 0.040883 16 6 0 -1.463644 -1.139359 -0.255594 17 6 0 -0.269402 -0.703581 -1.031269 18 8 0 -2.153596 0.000078 0.203393 19 6 0 -0.269342 0.703536 -1.031290 20 1 0 0.154698 -1.348775 -1.804752 21 6 0 -1.463543 1.139445 -0.255634 22 1 0 0.154870 1.348670 -1.804759 23 8 0 -1.948673 2.219520 0.040829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398151 0.000000 3 C 2.393821 1.391835 0.000000 4 C 1.391837 2.393821 2.712991 0.000000 5 H 1.100679 2.172206 3.394207 2.171555 0.000000 6 H 2.172208 1.100680 2.171548 3.394207 2.508304 7 H 3.393856 2.164795 1.102408 3.804213 4.305301 8 H 2.164792 3.393855 3.804217 1.102407 2.505802 9 C 2.495581 2.890898 2.520642 1.490562 3.475545 10 H 2.982423 3.471780 3.259522 2.120347 3.823433 11 H 3.391157 3.834254 3.293102 2.152244 4.310598 12 C 2.890901 2.495580 1.490562 2.520646 3.987423 13 H 3.471762 2.982413 2.120353 3.259507 4.503852 14 H 3.834281 3.391182 2.152272 3.293124 4.932055 15 O 3.465857 4.268283 4.836838 3.369363 3.312013 16 C 2.888982 3.395910 3.763739 2.825521 3.077431 17 C 2.705634 3.047600 2.911992 2.159183 3.374209 18 O 3.308101 3.308067 3.709531 3.709584 3.449072 19 C 3.047615 2.705668 2.159208 2.911967 3.861997 20 H 3.377239 3.895810 3.614875 2.397672 4.053165 21 C 3.395964 2.889001 2.825477 3.763763 3.897045 22 H 3.895787 3.377259 2.397681 3.614784 4.816053 23 O 4.268351 3.465886 3.369302 4.836863 4.701522 6 7 8 9 10 6 H 0.000000 7 H 2.505800 0.000000 8 H 4.305299 4.886397 0.000000 9 C 3.987424 3.511732 2.211406 0.000000 10 H 4.503881 4.217810 2.598372 1.126138 0.000000 11 H 4.932027 4.173388 2.495606 1.122397 1.800895 12 C 3.475545 2.211408 3.511738 1.522995 2.169932 13 H 3.823434 2.598405 4.217787 2.169921 2.258965 14 H 4.310621 2.495625 4.173416 2.178813 2.901018 15 O 4.701388 5.598732 3.107464 4.620910 5.433633 16 C 3.896939 4.455529 2.952486 3.892219 4.840682 17 C 3.861959 3.662221 2.556574 2.724425 3.792550 18 O 3.448990 4.106195 4.106307 4.672674 5.647561 19 C 3.374242 2.556583 3.662211 3.092788 4.190692 20 H 4.816048 4.400352 2.486335 2.663730 3.665028 21 C 3.077442 2.952385 4.455591 4.315049 5.345993 22 H 4.053211 2.486372 4.400270 3.347080 4.418717 23 O 3.312050 3.107325 5.598798 5.302134 6.288970 11 12 13 14 15 11 H 0.000000 12 C 2.178816 0.000000 13 H 2.901031 1.126140 0.000000 14 H 2.289864 1.122402 1.800893 0.000000 15 O 4.720918 5.302179 6.288996 5.696645 0.000000 16 C 4.040535 4.315079 5.346008 4.641586 1.220574 17 C 2.719237 3.092836 4.190731 3.258337 2.503554 18 O 4.979574 4.672656 5.647534 4.979591 2.234805 19 C 3.258229 2.724411 3.792550 2.719255 3.537491 20 H 2.230699 3.347222 4.418851 3.339662 2.930754 21 C 4.641502 3.892168 4.840637 4.040500 3.406643 22 H 3.339453 2.663643 3.664970 2.230629 4.534660 23 O 5.696543 4.620828 5.433559 4.720838 4.438908 16 17 18 19 20 16 C 0.000000 17 C 1.489224 0.000000 18 O 1.408907 2.360024 0.000000 19 C 2.329018 1.407117 2.360022 0.000000 20 H 2.250061 1.092891 3.343691 2.233838 0.000000 21 C 2.278804 2.329019 1.408913 1.489219 3.348090 22 H 3.348102 2.233837 3.343708 1.092890 2.697445 23 O 3.406639 3.537494 2.234803 2.503557 4.534652 21 22 23 21 C 0.000000 22 H 2.250072 0.000000 23 O 1.220575 2.930779 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844557 -0.699135 1.436065 2 6 0 0.844538 0.699017 1.436112 3 6 0 1.300238 1.356483 0.297130 4 6 0 1.300269 -1.356508 0.297031 5 1 0 0.343956 -1.254244 2.243992 6 1 0 0.343900 1.254060 2.244063 7 1 0 1.148603 2.443185 0.190416 8 1 0 1.148688 -2.443212 0.190262 9 6 0 2.399709 -0.761466 -0.514714 10 1 0 3.373491 -1.129469 -0.085168 11 1 0 2.352414 -1.144863 -1.568538 12 6 0 2.399697 0.761529 -0.514655 13 1 0 3.373473 1.129497 -0.085061 14 1 0 2.352441 1.145001 -1.568458 15 8 0 -1.947816 -2.219435 0.056388 16 6 0 -1.464598 -1.139388 -0.243280 17 6 0 -0.275524 -0.703565 -1.026831 18 8 0 -2.151534 0.000022 0.220272 19 6 0 -0.275508 0.703552 -1.026836 20 1 0 0.143471 -1.348737 -1.803108 21 6 0 -1.464567 1.139415 -0.243295 22 1 0 0.143559 1.348707 -1.803087 23 8 0 -1.947759 2.219473 0.056381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581172 0.8598524 0.6520392 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7982632790 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514928030247E-01 A.U. after 14 cycles Convg = 0.5526D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.16D-02 Max=2.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.84D-03 Max=8.16D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.88D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.70D-04 Max=4.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.25D-05 Max=6.26D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.32D-05 Max=1.59D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.70D-06 Max=2.59D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.69D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.89D-08 Max=7.47D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.86D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.28D-09 Max=6.51D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000816431 0.001510281 0.001108646 2 6 -0.000818899 -0.001509665 0.001108635 3 6 0.000646621 0.000874065 -0.001098194 4 6 0.000644687 -0.000873548 -0.001092765 5 1 0.000160436 0.000009108 0.000099978 6 1 0.000161319 -0.000009641 0.000100586 7 1 0.000069200 0.000078911 0.000044958 8 1 0.000068752 -0.000079015 0.000044253 9 6 0.000263465 0.000007306 -0.000002159 10 1 0.000022376 0.000013009 -0.000032233 11 1 -0.000023306 0.000032407 0.000009110 12 6 0.000268132 -0.000009376 -0.000002468 13 1 0.000021347 -0.000011741 -0.000031910 14 1 -0.000025439 -0.000032168 0.000013314 15 8 0.000048156 -0.000002658 0.000040120 16 6 -0.000279321 -0.000190369 -0.000012661 17 6 -0.000055216 -0.001605839 -0.000027214 18 8 -0.000070326 0.000001180 0.000006330 19 6 -0.000053699 0.001605656 -0.000025619 20 1 0.000001282 -0.000038256 -0.000139344 21 6 -0.000281723 0.000190443 -0.000009892 22 1 -0.000000841 0.000038759 -0.000139950 23 8 0.000049428 0.000001150 0.000038479 ------------------------------------------------------------------- Cartesian Forces: Max 0.001605839 RMS 0.000522145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001553756 RMS 0.000236695 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06641 0.00129 0.00422 0.00820 0.00878 Eigenvalues --- 0.01084 0.01172 0.01259 0.01811 0.01836 Eigenvalues --- 0.02293 0.02388 0.02505 0.03118 0.03420 Eigenvalues --- 0.03436 0.03529 0.03714 0.03762 0.03861 Eigenvalues --- 0.03875 0.04389 0.04933 0.04975 0.05187 Eigenvalues --- 0.05842 0.07233 0.07246 0.07876 0.07960 Eigenvalues --- 0.08740 0.10421 0.11069 0.11117 0.11742 Eigenvalues --- 0.13294 0.14511 0.16727 0.17293 0.25241 Eigenvalues --- 0.30793 0.31501 0.31750 0.32154 0.33641 Eigenvalues --- 0.34593 0.35175 0.35267 0.35500 0.36194 Eigenvalues --- 0.37245 0.37833 0.38963 0.39565 0.40388 Eigenvalues --- 0.40594 0.44314 0.49794 0.54139 0.60987 Eigenvalues --- 0.67403 1.17462 1.183581000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R11 R8 R20 D77 D75 1 0.57029 0.57026 -0.14469 0.13564 -0.13563 R1 R2 R4 D6 D12 1 0.12707 -0.12549 -0.12549 -0.11264 0.11263 RFO step: Lambda0=2.751171501D-06 Lambda=-2.66862580D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00188881 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64212 -0.00078 0.00000 -0.00172 -0.00172 2.64041 R2 2.63019 0.00155 0.00000 0.00229 0.00229 2.63248 R3 2.07998 -0.00001 0.00000 -0.00009 -0.00009 2.07989 R4 2.63019 0.00155 0.00000 0.00229 0.00229 2.63248 R5 2.07998 -0.00001 0.00000 -0.00009 -0.00009 2.07989 R6 2.08325 0.00006 0.00000 -0.00008 -0.00008 2.08317 R7 2.81675 0.00031 0.00000 -0.00006 -0.00006 2.81669 R8 4.08031 0.00030 0.00000 0.00600 0.00600 4.08631 R9 2.08325 0.00006 0.00000 -0.00008 -0.00008 2.08317 R10 2.81675 0.00031 0.00000 -0.00006 -0.00006 2.81669 R11 4.08027 0.00030 0.00000 0.00605 0.00605 4.08631 R12 2.12809 0.00000 0.00000 -0.00004 -0.00004 2.12805 R13 2.12102 -0.00002 0.00000 0.00006 0.00006 2.12108 R14 2.87804 0.00021 0.00000 -0.00006 -0.00006 2.87799 R15 2.12810 0.00000 0.00000 -0.00004 -0.00004 2.12805 R16 2.12103 -0.00002 0.00000 0.00005 0.00005 2.12108 R17 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R18 2.81423 0.00019 0.00000 0.00001 0.00001 2.81424 R19 2.66245 0.00028 0.00000 0.00010 0.00010 2.66255 R20 2.65907 0.00147 0.00000 0.00258 0.00258 2.66165 R21 2.06526 0.00012 0.00000 0.00007 0.00007 2.06534 R22 2.66246 0.00028 0.00000 0.00009 0.00009 2.66255 R23 2.81422 0.00019 0.00000 0.00002 0.00002 2.81424 R24 2.06526 0.00012 0.00000 0.00007 0.00007 2.06534 R25 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 A1 2.06274 0.00003 0.00000 0.00053 0.00052 2.06326 A2 2.09937 -0.00003 0.00000 0.00076 0.00075 2.10012 A3 2.10763 0.00002 0.00000 -0.00046 -0.00046 2.10716 A4 2.06274 0.00003 0.00000 0.00052 0.00052 2.06326 A5 2.09937 -0.00003 0.00000 0.00076 0.00075 2.10012 A6 2.10762 0.00003 0.00000 -0.00045 -0.00046 2.10716 A7 2.09419 0.00001 0.00000 -0.00027 -0.00027 2.09392 A8 2.09282 -0.00009 0.00000 0.00021 0.00021 2.09302 A9 1.69108 -0.00001 0.00000 -0.00246 -0.00246 1.68862 A10 2.02885 0.00006 0.00000 0.00023 0.00022 2.02907 A11 1.70959 -0.00003 0.00000 0.00149 0.00149 1.71108 A12 1.65455 0.00009 0.00000 0.00065 0.00065 1.65520 A13 2.09418 0.00001 0.00000 -0.00026 -0.00026 2.09392 A14 2.09281 -0.00009 0.00000 0.00021 0.00021 2.09302 A15 1.69107 -0.00001 0.00000 -0.00245 -0.00245 1.68862 A16 2.02884 0.00006 0.00000 0.00023 0.00023 2.02907 A17 1.70961 -0.00003 0.00000 0.00147 0.00147 1.71108 A18 1.65458 0.00009 0.00000 0.00062 0.00062 1.65520 A19 1.87510 0.00002 0.00000 0.00036 0.00036 1.87546 A20 1.92184 -0.00003 0.00000 -0.00053 -0.00053 1.92131 A21 1.98142 0.00007 0.00000 0.00057 0.00057 1.98199 A22 1.85766 0.00001 0.00000 0.00005 0.00005 1.85771 A23 1.90369 -0.00007 0.00000 0.00009 0.00009 1.90377 A24 1.91944 0.00000 0.00000 -0.00054 -0.00054 1.91890 A25 1.98141 0.00007 0.00000 0.00058 0.00058 1.98199 A26 1.87511 0.00001 0.00000 0.00035 0.00035 1.87546 A27 1.92187 -0.00003 0.00000 -0.00056 -0.00056 1.92131 A28 1.90367 -0.00007 0.00000 0.00010 0.00010 1.90377 A29 1.91943 0.00000 0.00000 -0.00053 -0.00053 1.91890 A30 1.85764 0.00001 0.00000 0.00006 0.00006 1.85771 A31 2.35214 0.00001 0.00000 -0.00011 -0.00011 2.35203 A32 2.02841 0.00005 0.00000 -0.00002 -0.00002 2.02839 A33 1.90259 -0.00006 0.00000 0.00013 0.00013 1.90272 A34 1.74327 0.00019 0.00000 0.00242 0.00242 1.74569 A35 1.87800 -0.00011 0.00000 -0.00043 -0.00043 1.87757 A36 1.54798 0.00001 0.00000 -0.00127 -0.00127 1.54672 A37 1.86781 -0.00011 0.00000 -0.00033 -0.00033 1.86748 A38 2.10258 0.00007 0.00000 0.00071 0.00071 2.10329 A39 2.20226 0.00001 0.00000 -0.00055 -0.00055 2.20171 A40 1.88392 0.00034 0.00000 0.00042 0.00041 1.88433 A41 1.87801 -0.00011 0.00000 -0.00043 -0.00043 1.87757 A42 1.74322 0.00019 0.00000 0.00247 0.00247 1.74569 A43 1.54797 0.00001 0.00000 -0.00125 -0.00125 1.54672 A44 1.86781 -0.00011 0.00000 -0.00033 -0.00033 1.86748 A45 2.20226 0.00001 0.00000 -0.00055 -0.00055 2.20171 A46 2.10260 0.00007 0.00000 0.00068 0.00068 2.10329 A47 1.90258 -0.00006 0.00000 0.00014 0.00014 1.90272 A48 2.02840 0.00005 0.00000 0.00000 0.00000 2.02839 A49 2.35216 0.00001 0.00000 -0.00012 -0.00012 2.35203 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.96744 0.00015 0.00000 0.00528 0.00528 2.97272 D3 -2.96747 -0.00015 0.00000 -0.00525 -0.00525 -2.97272 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 -2.95152 -0.00009 0.00000 -0.00204 -0.00204 -2.95356 D6 0.59037 -0.00004 0.00000 -0.00259 -0.00259 0.58778 D7 -1.14797 -0.00012 0.00000 -0.00188 -0.00188 -1.14986 D8 0.01509 0.00006 0.00000 0.00337 0.00337 0.01845 D9 -2.72621 0.00010 0.00000 0.00282 0.00282 -2.72339 D10 1.81863 0.00003 0.00000 0.00352 0.00352 1.82216 D11 2.95149 0.00009 0.00000 0.00207 0.00207 2.95356 D12 -0.59037 0.00004 0.00000 0.00259 0.00259 -0.58779 D13 1.14795 0.00012 0.00000 0.00191 0.00191 1.14985 D14 -0.01509 -0.00006 0.00000 -0.00336 -0.00336 -0.01845 D15 2.72623 -0.00010 0.00000 -0.00284 -0.00284 2.72339 D16 -1.81864 -0.00003 0.00000 -0.00352 -0.00352 -1.82216 D17 0.56468 -0.00003 0.00000 -0.00247 -0.00247 0.56221 D18 -1.54162 0.00000 0.00000 -0.00321 -0.00321 -1.54483 D19 2.72533 0.00000 0.00000 -0.00318 -0.00318 2.72215 D20 -2.96270 -0.00008 0.00000 -0.00208 -0.00208 -2.96478 D21 1.21418 -0.00005 0.00000 -0.00282 -0.00282 1.21137 D22 -0.80204 -0.00005 0.00000 -0.00279 -0.00279 -0.80484 D23 -1.19444 -0.00006 0.00000 -0.00002 -0.00002 -1.19446 D24 2.98244 -0.00002 0.00000 -0.00076 -0.00076 2.98168 D25 0.96621 -0.00003 0.00000 -0.00073 -0.00073 0.96548 D26 -1.00328 -0.00001 0.00000 -0.00074 -0.00073 -1.00402 D27 0.94320 -0.00009 0.00000 -0.00022 -0.00022 0.94298 D28 3.05021 0.00000 0.00000 0.00043 0.00043 3.05064 D29 -3.12707 -0.00001 0.00000 -0.00021 -0.00021 -3.12728 D30 -1.18059 -0.00009 0.00000 0.00031 0.00031 -1.18028 D31 0.92642 0.00000 0.00000 0.00095 0.00096 0.92738 D32 1.10756 -0.00008 0.00000 -0.00082 -0.00082 1.10674 D33 3.05405 -0.00016 0.00000 -0.00030 -0.00030 3.05374 D34 -1.12213 -0.00007 0.00000 0.00035 0.00034 -1.12179 D35 1.54166 -0.00001 0.00000 0.00318 0.00318 1.54483 D36 -2.72531 0.00000 0.00000 0.00316 0.00316 -2.72215 D37 -0.56467 0.00003 0.00000 0.00246 0.00246 -0.56221 D38 -1.21412 0.00005 0.00000 0.00275 0.00275 -1.21136 D39 0.80210 0.00005 0.00000 0.00274 0.00273 0.80484 D40 2.96274 0.00008 0.00000 0.00204 0.00204 2.96478 D41 -2.98240 0.00002 0.00000 0.00072 0.00072 -2.98168 D42 -0.96619 0.00003 0.00000 0.00070 0.00070 -0.96548 D43 1.19445 0.00006 0.00000 0.00001 0.00001 1.19446 D44 -0.94311 0.00009 0.00000 0.00013 0.00013 -0.94298 D45 1.00339 0.00001 0.00000 0.00063 0.00063 1.00402 D46 -3.05010 0.00000 0.00000 -0.00054 -0.00054 -3.05064 D47 1.18067 0.00009 0.00000 -0.00039 -0.00039 1.18028 D48 3.12717 0.00001 0.00000 0.00011 0.00011 3.12728 D49 -0.92632 0.00000 0.00000 -0.00106 -0.00106 -0.92738 D50 -3.05395 0.00016 0.00000 0.00021 0.00021 -3.05374 D51 -1.10745 0.00008 0.00000 0.00071 0.00071 -1.10674 D52 1.12224 0.00007 0.00000 -0.00045 -0.00045 1.12179 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 2.09013 0.00001 0.00000 0.00090 0.00090 2.09103 D55 -2.16199 -0.00001 0.00000 0.00074 0.00074 -2.16125 D56 -2.09015 -0.00002 0.00000 -0.00088 -0.00088 -2.09103 D57 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D58 2.03106 -0.00002 0.00000 -0.00015 -0.00015 2.03091 D59 2.16193 0.00001 0.00000 -0.00068 -0.00069 2.16125 D60 -2.03112 0.00003 0.00000 0.00021 0.00021 -2.03091 D61 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D62 -1.20520 -0.00005 0.00000 0.00264 0.00264 -1.20256 D63 3.12352 0.00003 0.00000 0.00224 0.00224 3.12576 D64 0.44130 0.00009 0.00000 0.00276 0.00276 0.44406 D65 1.94764 -0.00007 0.00000 0.00155 0.00155 1.94919 D66 -0.00682 0.00001 0.00000 0.00115 0.00115 -0.00567 D67 -2.68905 0.00007 0.00000 0.00168 0.00168 -2.68737 D68 -3.12160 -0.00003 0.00000 -0.00273 -0.00273 -3.12433 D69 0.01109 -0.00001 0.00000 -0.00187 -0.00187 0.00922 D70 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D71 -1.86022 -0.00012 0.00000 -0.00241 -0.00241 -1.86263 D72 1.77451 -0.00007 0.00000 -0.00221 -0.00221 1.77229 D73 1.86015 0.00012 0.00000 0.00247 0.00247 1.86263 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.64846 0.00005 0.00000 0.00020 0.00020 -2.64827 D76 -1.77464 0.00007 0.00000 0.00235 0.00235 -1.77229 D77 2.64839 -0.00005 0.00000 -0.00012 -0.00012 2.64827 D78 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D79 -0.01110 0.00001 0.00000 0.00188 0.00188 -0.00922 D80 3.12162 0.00003 0.00000 0.00272 0.00272 3.12433 D81 -1.94762 0.00007 0.00000 -0.00157 -0.00157 -1.94919 D82 1.20519 0.00005 0.00000 -0.00264 -0.00264 1.20256 D83 0.00683 -0.00001 0.00000 -0.00116 -0.00116 0.00567 D84 -3.12354 -0.00003 0.00000 -0.00222 -0.00222 -3.12576 D85 2.68911 -0.00007 0.00000 -0.00174 -0.00174 2.68738 D86 -0.44126 -0.00009 0.00000 -0.00280 -0.00280 -0.44406 Item Value Threshold Converged? Maximum Force 0.001554 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.008442 0.001800 NO RMS Displacement 0.001888 0.001200 NO Predicted change in Energy=-1.197333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833828 -0.698683 1.439201 2 6 0 0.833868 0.698560 1.439218 3 6 0 1.299637 1.357194 0.303505 4 6 0 1.299559 -1.357316 0.303472 5 1 0 0.330754 -1.254446 2.245075 6 1 0 0.330826 1.254332 2.245105 7 1 0 1.150352 2.444215 0.197158 8 1 0 1.150212 -2.444325 0.197098 9 6 0 2.403802 -0.761565 -0.501146 10 1 0 3.375190 -1.129679 -0.066360 11 1 0 2.362377 -1.144428 -1.555445 12 6 0 2.403846 0.761400 -0.501126 13 1 0 3.375255 1.129446 -0.066331 14 1 0 2.362444 1.144292 -1.555416 15 8 0 -1.951541 -2.219533 0.040435 16 6 0 -1.466801 -1.139589 -0.257111 17 6 0 -0.271400 -0.704241 -1.031251 18 8 0 -2.158063 0.000041 0.199587 19 6 0 -0.271359 0.704242 -1.031234 20 1 0 0.153837 -1.348945 -1.804571 21 6 0 -1.466735 1.139642 -0.257085 22 1 0 0.153916 1.348940 -1.804539 23 8 0 -1.951412 2.219608 0.040487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397242 0.000000 3 C 2.394454 1.393048 0.000000 4 C 1.393048 2.394454 2.714510 0.000000 5 H 1.100631 2.171810 3.395451 2.172323 0.000000 6 H 2.171810 1.100631 2.172323 3.395451 2.508777 7 H 3.394210 2.165684 1.102365 3.805943 4.306483 8 H 2.165684 3.394210 3.805943 1.102365 2.506299 9 C 2.496741 2.891655 2.521069 1.490531 3.475944 10 H 2.985128 3.473836 3.260254 2.120575 3.824511 11 H 3.391615 3.834182 3.292906 2.151854 4.310864 12 C 2.891655 2.496741 1.490531 2.521069 3.987852 13 H 3.473835 2.985127 2.120575 3.260254 4.504944 14 H 3.834182 3.391616 2.151854 3.292907 4.932083 15 O 3.468114 4.269703 4.840697 3.373760 3.316731 16 C 2.892191 3.398442 3.768474 2.830973 3.083072 17 C 2.706416 3.048390 2.915346 2.162383 3.376333 18 O 3.313046 3.313045 3.715959 3.715960 3.457162 19 C 3.048390 2.706417 2.162383 2.915346 3.864349 20 H 3.377467 3.895752 3.616633 2.399290 4.054610 21 C 3.398442 2.892191 2.830972 3.768475 3.901720 22 H 3.895752 3.377468 2.399290 3.616632 4.817495 23 O 4.269705 3.468115 3.373759 4.840697 4.705054 6 7 8 9 10 6 H 0.000000 7 H 2.506299 0.000000 8 H 4.306483 4.888540 0.000000 9 C 3.987852 3.512235 2.211496 0.000000 10 H 4.504945 4.218063 2.597736 1.126117 0.000000 11 H 4.932082 4.173605 2.496094 1.122429 1.800939 12 C 3.475944 2.211496 3.512235 1.522965 2.169956 13 H 3.824511 2.597737 4.218063 2.169956 2.259125 14 H 4.310864 2.496093 4.173606 2.178415 2.900670 15 O 4.705052 5.603289 3.113831 4.624715 5.438129 16 C 3.901719 4.460886 2.959291 3.896669 4.845757 17 C 3.864349 3.666488 2.560803 2.727820 3.796001 18 O 3.457160 4.113344 4.113346 4.677786 5.653661 19 C 3.376333 2.560803 3.666488 3.096138 4.194229 20 H 4.817494 4.403183 2.489839 2.665760 3.666956 21 C 3.083072 2.959289 4.460887 4.319168 5.350740 22 H 4.054610 2.489840 4.403182 3.348888 4.420568 23 O 3.316731 3.113829 5.603290 5.305529 6.292997 11 12 13 14 15 11 H 0.000000 12 C 2.178415 0.000000 13 H 2.900670 1.126117 0.000000 14 H 2.288721 1.122429 1.800939 0.000000 15 O 4.723618 5.305530 6.292997 5.698467 0.000000 16 C 4.043303 4.319168 5.350740 4.643794 1.220568 17 C 2.721272 3.096139 4.194230 3.260208 2.503497 18 O 4.982401 4.677786 5.653660 4.982402 2.234836 19 C 3.260206 2.727820 3.796001 2.721273 3.538354 20 H 2.231936 3.348890 4.420569 3.340098 2.931652 21 C 4.643793 3.896668 4.845756 4.043303 3.406995 22 H 3.340095 2.665759 3.666956 2.231936 4.535513 23 O 5.698465 4.624714 5.438128 4.723617 4.439141 16 17 18 19 20 16 C 0.000000 17 C 1.489230 0.000000 18 O 1.408961 2.360185 0.000000 19 C 2.329820 1.408483 2.360185 0.000000 20 H 2.250540 1.092929 3.343844 2.234819 0.000000 21 C 2.279230 2.329820 1.408961 1.489229 3.348735 22 H 3.348735 2.234819 3.343844 1.092929 2.697885 23 O 3.406994 3.538354 2.234836 2.503497 4.535513 21 22 23 21 C 0.000000 22 H 2.250540 0.000000 23 O 1.220568 2.931652 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846082 -0.698622 1.436053 2 6 0 0.846081 0.698620 1.436054 3 6 0 1.303452 1.357255 0.296934 4 6 0 1.303453 -1.357255 0.296933 5 1 0 0.348973 -1.254390 2.245617 6 1 0 0.348972 1.254387 2.245618 7 1 0 1.153357 2.444270 0.191676 8 1 0 1.153359 -2.444270 0.191674 9 6 0 2.401723 -0.761482 -0.515803 10 1 0 3.376297 -1.129562 -0.088180 11 1 0 2.352545 -1.144359 -1.569765 12 6 0 2.401723 0.761483 -0.515802 13 1 0 3.376297 1.129563 -0.088178 14 1 0 2.352545 1.144362 -1.569763 15 8 0 -1.949470 -2.219570 0.057858 16 6 0 -1.466967 -1.139615 -0.243262 17 6 0 -0.277312 -0.704241 -1.026190 18 8 0 -2.154879 0.000000 0.218502 19 6 0 -0.277312 0.704241 -1.026190 20 1 0 0.142235 -1.348942 -1.802614 21 6 0 -1.466967 1.139615 -0.243263 22 1 0 0.142236 1.348942 -1.802614 23 8 0 -1.949470 2.219571 0.057858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578002 0.8581067 0.6509594 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6230490634 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515048022789E-01 A.U. after 13 cycles Convg = 0.3538D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001991 0.000000294 0.000002774 2 6 -0.000002000 -0.000000305 0.000002773 3 6 0.000002528 0.000003215 -0.000002854 4 6 0.000002501 -0.000003193 -0.000002838 5 1 0.000000145 -0.000000090 0.000000405 6 1 0.000000145 0.000000090 0.000000408 7 1 0.000000370 0.000000572 0.000000697 8 1 0.000000371 -0.000000572 0.000000697 9 6 0.000000937 -0.000000068 -0.000000061 10 1 0.000000076 -0.000000123 -0.000000148 11 1 -0.000000009 -0.000000017 -0.000000083 12 6 0.000000936 0.000000058 -0.000000045 13 1 0.000000079 0.000000122 -0.000000152 14 1 -0.000000012 0.000000018 -0.000000083 15 8 0.000000066 -0.000000076 0.000000200 16 6 -0.000000902 -0.000000345 -0.000000228 17 6 -0.000001044 -0.000005033 -0.000000305 18 8 -0.000000452 0.000000002 -0.000000243 19 6 -0.000001065 0.000005031 -0.000000311 20 1 0.000000088 0.000000021 -0.000000294 21 6 -0.000000918 0.000000332 -0.000000206 22 1 0.000000082 -0.000000018 -0.000000295 23 8 0.000000071 0.000000084 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005033 RMS 0.000001387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005062 RMS 0.000000752 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06634 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05169 Eigenvalues --- 0.05805 0.07199 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10412 0.11071 0.11131 0.11741 Eigenvalues --- 0.13289 0.14511 0.16723 0.17271 0.25172 Eigenvalues --- 0.30784 0.31501 0.31748 0.32144 0.33624 Eigenvalues --- 0.34563 0.35180 0.35263 0.35500 0.36199 Eigenvalues --- 0.37232 0.37826 0.38937 0.39522 0.40345 Eigenvalues --- 0.40585 0.44244 0.49746 0.53871 0.60801 Eigenvalues --- 0.67287 1.17462 1.183561000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R8 R11 R20 D77 D75 1 0.57040 0.57040 -0.14523 0.13514 -0.13514 R1 R4 R2 D12 D6 1 0.12683 -0.12594 -0.12594 0.11274 -0.11274 RFO step: Lambda0=5.528980052D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64041 0.00000 0.00000 0.00000 0.00000 2.64040 R2 2.63248 0.00000 0.00000 0.00001 0.00001 2.63249 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.63248 0.00000 0.00000 0.00001 0.00001 2.63249 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R8 4.08631 0.00000 0.00000 0.00001 0.00001 4.08632 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R11 4.08631 0.00000 0.00000 0.00001 0.00001 4.08632 R12 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R13 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R14 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R15 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R16 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R17 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R18 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R19 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R20 2.66165 0.00001 0.00000 0.00001 0.00001 2.66166 R21 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R22 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R23 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R24 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A2 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A3 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A4 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A5 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A6 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A7 2.09392 0.00000 0.00000 -0.00001 -0.00001 2.09392 A8 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A9 1.68862 0.00000 0.00000 -0.00001 -0.00001 1.68861 A10 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A11 1.71108 0.00000 0.00000 0.00002 0.00002 1.71110 A12 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A13 2.09392 0.00000 0.00000 -0.00001 -0.00001 2.09392 A14 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A15 1.68862 0.00000 0.00000 -0.00001 -0.00001 1.68861 A16 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A17 1.71108 0.00000 0.00000 0.00002 0.00002 1.71110 A18 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A19 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A20 1.92131 0.00000 0.00000 0.00000 0.00000 1.92130 A21 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A22 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A23 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A24 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A25 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A26 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A27 1.92131 0.00000 0.00000 0.00000 0.00000 1.92130 A28 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A29 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A30 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A31 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A32 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A33 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A34 1.74569 0.00000 0.00000 0.00002 0.00002 1.74572 A35 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A36 1.54672 0.00000 0.00000 -0.00001 -0.00001 1.54671 A37 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A38 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A39 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20170 A40 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A41 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A42 1.74569 0.00000 0.00000 0.00003 0.00003 1.74572 A43 1.54672 0.00000 0.00000 -0.00001 -0.00001 1.54671 A44 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A45 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20170 A46 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A47 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A49 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.97272 0.00000 0.00000 0.00001 0.00001 2.97273 D3 -2.97272 0.00000 0.00000 -0.00001 -0.00001 -2.97273 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.95356 0.00000 0.00000 -0.00002 -0.00002 -2.95357 D6 0.58778 0.00000 0.00000 -0.00001 -0.00001 0.58778 D7 -1.14986 0.00000 0.00000 -0.00001 -0.00001 -1.14986 D8 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D9 -2.72339 0.00000 0.00000 0.00001 0.00001 -2.72339 D10 1.82216 0.00000 0.00000 0.00001 0.00001 1.82216 D11 2.95356 0.00000 0.00000 0.00002 0.00002 2.95357 D12 -0.58779 0.00000 0.00000 0.00001 0.00001 -0.58778 D13 1.14985 0.00000 0.00000 0.00001 0.00001 1.14986 D14 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D15 2.72339 0.00000 0.00000 0.00000 0.00000 2.72339 D16 -1.82216 0.00000 0.00000 -0.00001 -0.00001 -1.82216 D17 0.56221 0.00000 0.00000 -0.00001 -0.00001 0.56220 D18 -1.54483 0.00000 0.00000 -0.00001 -0.00001 -1.54484 D19 2.72215 0.00000 0.00000 -0.00001 -0.00001 2.72214 D20 -2.96478 0.00000 0.00000 -0.00002 -0.00002 -2.96480 D21 1.21137 0.00000 0.00000 -0.00002 -0.00002 1.21134 D22 -0.80484 0.00000 0.00000 -0.00002 -0.00002 -0.80486 D23 -1.19446 0.00000 0.00000 0.00000 0.00000 -1.19446 D24 2.98168 0.00000 0.00000 0.00000 0.00000 2.98168 D25 0.96548 0.00000 0.00000 0.00000 0.00000 0.96548 D26 -1.00402 0.00000 0.00000 0.00000 0.00000 -1.00402 D27 0.94298 0.00000 0.00000 0.00000 0.00000 0.94299 D28 3.05064 0.00000 0.00000 0.00001 0.00001 3.05064 D29 -3.12728 0.00000 0.00000 0.00000 0.00000 -3.12728 D30 -1.18028 0.00000 0.00000 0.00001 0.00001 -1.18027 D31 0.92738 0.00000 0.00000 0.00001 0.00001 0.92739 D32 1.10674 0.00000 0.00000 0.00000 0.00000 1.10674 D33 3.05374 0.00000 0.00000 0.00000 0.00000 3.05374 D34 -1.12179 0.00000 0.00000 0.00000 0.00000 -1.12178 D35 1.54483 0.00000 0.00000 0.00001 0.00001 1.54484 D36 -2.72215 0.00000 0.00000 0.00001 0.00001 -2.72214 D37 -0.56221 0.00000 0.00000 0.00001 0.00001 -0.56220 D38 -1.21136 0.00000 0.00000 0.00002 0.00002 -1.21134 D39 0.80484 0.00000 0.00000 0.00002 0.00002 0.80486 D40 2.96478 0.00000 0.00000 0.00002 0.00002 2.96480 D41 -2.98168 0.00000 0.00000 0.00000 0.00000 -2.98168 D42 -0.96548 0.00000 0.00000 0.00000 0.00000 -0.96548 D43 1.19446 0.00000 0.00000 0.00000 0.00000 1.19446 D44 -0.94298 0.00000 0.00000 -0.00001 -0.00001 -0.94299 D45 1.00402 0.00000 0.00000 0.00000 0.00000 1.00402 D46 -3.05064 0.00000 0.00000 -0.00001 -0.00001 -3.05064 D47 1.18028 0.00000 0.00000 -0.00001 -0.00001 1.18027 D48 3.12728 0.00000 0.00000 0.00000 0.00000 3.12728 D49 -0.92738 0.00000 0.00000 -0.00001 -0.00001 -0.92739 D50 -3.05374 0.00000 0.00000 0.00000 0.00000 -3.05374 D51 -1.10674 0.00000 0.00000 0.00000 0.00000 -1.10674 D52 1.12179 0.00000 0.00000 -0.00001 -0.00001 1.12178 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 D55 -2.16125 0.00000 0.00000 0.00000 0.00000 -2.16125 D56 -2.09103 0.00000 0.00000 0.00000 0.00000 -2.09103 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.03091 0.00000 0.00000 0.00000 0.00000 2.03091 D59 2.16125 0.00000 0.00000 0.00000 0.00000 2.16125 D60 -2.03091 0.00000 0.00000 0.00000 0.00000 -2.03091 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.20256 0.00000 0.00000 0.00002 0.00002 -1.20254 D63 3.12576 0.00000 0.00000 0.00001 0.00001 3.12578 D64 0.44406 0.00000 0.00000 0.00003 0.00003 0.44409 D65 1.94919 0.00000 0.00000 0.00002 0.00002 1.94921 D66 -0.00567 0.00000 0.00000 0.00001 0.00001 -0.00566 D67 -2.68737 0.00000 0.00000 0.00003 0.00003 -2.68735 D68 -3.12433 0.00000 0.00000 -0.00001 -0.00001 -3.12435 D69 0.00922 0.00000 0.00000 -0.00001 -0.00001 0.00921 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86263 0.00000 0.00000 -0.00003 -0.00003 -1.86265 D72 1.77229 0.00000 0.00000 -0.00001 -0.00001 1.77228 D73 1.86263 0.00000 0.00000 0.00003 0.00003 1.86265 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.64827 0.00000 0.00000 0.00002 0.00002 -2.64825 D76 -1.77229 0.00000 0.00000 0.00001 0.00001 -1.77228 D77 2.64827 0.00000 0.00000 -0.00002 -0.00002 2.64825 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -0.00922 0.00000 0.00000 0.00001 0.00001 -0.00921 D80 3.12433 0.00000 0.00000 0.00001 0.00001 3.12435 D81 -1.94919 0.00000 0.00000 -0.00002 -0.00002 -1.94921 D82 1.20256 0.00000 0.00000 -0.00002 -0.00002 1.20254 D83 0.00567 0.00000 0.00000 -0.00001 -0.00001 0.00566 D84 -3.12576 0.00000 0.00000 -0.00001 -0.00001 -3.12578 D85 2.68738 0.00000 0.00000 -0.00003 -0.00003 2.68735 D86 -0.44406 0.00000 0.00000 -0.00003 -0.00003 -0.44409 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000062 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-2.059692D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 -DE/DX = 0.0 ! ! R2 R(1,4) 1.393 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,3) 1.393 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R7 R(3,12) 1.4905 -DE/DX = 0.0 ! ! R8 R(3,19) 2.1624 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1024 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,17) 2.1624 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1261 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1224 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1261 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1224 -DE/DX = 0.0 ! ! R17 R(15,16) 1.2206 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4892 -DE/DX = 0.0 ! ! R19 R(16,18) 1.409 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4085 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0929 -DE/DX = 0.0 ! ! R22 R(18,21) 1.409 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4892 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0929 -DE/DX = 0.0 ! ! R25 R(21,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2163 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.3283 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.7316 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.2162 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.3283 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.7316 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.973 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.9215 -DE/DX = 0.0 ! ! A9 A(2,3,19) 96.7509 -DE/DX = 0.0 ! ! A10 A(7,3,12) 116.2571 -DE/DX = 0.0 ! ! A11 A(7,3,19) 98.0376 -DE/DX = 0.0 ! ! A12 A(12,3,19) 94.8358 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.973 -DE/DX = 0.0 ! ! A14 A(1,4,9) 119.9215 -DE/DX = 0.0 ! ! A15 A(1,4,17) 96.7508 -DE/DX = 0.0 ! ! A16 A(8,4,9) 116.2571 -DE/DX = 0.0 ! ! A17 A(8,4,17) 98.0376 -DE/DX = 0.0 ! ! A18 A(9,4,17) 94.8358 -DE/DX = 0.0 ! ! A19 A(4,9,10) 107.456 -DE/DX = 0.0 ! ! A20 A(4,9,11) 110.0827 -DE/DX = 0.0 ! ! A21 A(4,9,12) 113.5597 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4388 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.0781 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.9448 -DE/DX = 0.0 ! ! A25 A(3,12,9) 113.5597 -DE/DX = 0.0 ! ! A26 A(3,12,13) 107.456 -DE/DX = 0.0 ! ! A27 A(3,12,14) 110.0827 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.0781 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.9448 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.4388 -DE/DX = 0.0 ! ! A31 A(15,16,17) 134.7616 -DE/DX = 0.0 ! ! A32 A(15,16,18) 116.2184 -DE/DX = 0.0 ! ! A33 A(17,16,18) 109.0179 -DE/DX = 0.0 ! ! A34 A(4,17,16) 100.0208 -DE/DX = 0.0 ! ! A35 A(4,17,19) 107.577 -DE/DX = 0.0 ! ! A36 A(4,17,20) 88.6204 -DE/DX = 0.0 ! ! A37 A(16,17,19) 106.9986 -DE/DX = 0.0 ! ! A38 A(16,17,20) 120.5096 -DE/DX = 0.0 ! ! A39 A(19,17,20) 126.1488 -DE/DX = 0.0 ! ! A40 A(16,18,21) 107.9642 -DE/DX = 0.0 ! ! A41 A(3,19,17) 107.5771 -DE/DX = 0.0 ! ! A42 A(3,19,21) 100.0208 -DE/DX = 0.0 ! ! A43 A(3,19,22) 88.6204 -DE/DX = 0.0 ! ! A44 A(17,19,21) 106.9986 -DE/DX = 0.0 ! ! A45 A(17,19,22) 126.1488 -DE/DX = 0.0 ! ! A46 A(21,19,22) 120.5096 -DE/DX = 0.0 ! ! A47 A(18,21,19) 109.0179 -DE/DX = 0.0 ! ! A48 A(18,21,23) 116.2184 -DE/DX = 0.0 ! ! A49 A(19,21,23) 134.7616 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 170.3243 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -170.3243 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -169.2263 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 33.6776 -DE/DX = 0.0 ! ! D7 D(2,1,4,17) -65.8818 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 1.0573 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) -156.0388 -DE/DX = 0.0 ! ! D10 D(5,1,4,17) 104.4018 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 169.2263 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -33.6776 -DE/DX = 0.0 ! ! D13 D(1,2,3,19) 65.8818 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -1.0573 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) 156.0388 -DE/DX = 0.0 ! ! D16 D(6,2,3,19) -104.4018 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) 32.2124 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) -88.5123 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) 155.9679 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -169.8692 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) 69.4062 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) -46.1137 -DE/DX = 0.0 ! ! D23 D(19,3,12,9) -68.4374 -DE/DX = 0.0 ! ! D24 D(19,3,12,13) 170.8379 -DE/DX = 0.0 ! ! D25 D(19,3,12,14) 55.3181 -DE/DX = 0.0 ! ! D26 D(2,3,19,17) -57.526 -DE/DX = 0.0 ! ! D27 D(2,3,19,21) 54.0289 -DE/DX = 0.0 ! ! D28 D(2,3,19,22) 174.7888 -DE/DX = 0.0 ! ! D29 D(7,3,19,17) -179.1799 -DE/DX = 0.0 ! ! D30 D(7,3,19,21) -67.625 -DE/DX = 0.0 ! ! D31 D(7,3,19,22) 53.1349 -DE/DX = 0.0 ! ! D32 D(12,3,19,17) 63.4116 -DE/DX = 0.0 ! ! D33 D(12,3,19,21) 174.9665 -DE/DX = 0.0 ! ! D34 D(12,3,19,22) -64.2736 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 88.5124 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -155.9678 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) -32.2123 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -69.4061 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 46.1137 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 169.8692 -DE/DX = 0.0 ! ! D41 D(17,4,9,10) -170.8379 -DE/DX = 0.0 ! ! D42 D(17,4,9,11) -55.318 -DE/DX = 0.0 ! ! D43 D(17,4,9,12) 68.4374 -DE/DX = 0.0 ! ! D44 D(1,4,17,16) -54.0288 -DE/DX = 0.0 ! ! D45 D(1,4,17,19) 57.5261 -DE/DX = 0.0 ! ! D46 D(1,4,17,20) -174.7887 -DE/DX = 0.0 ! ! D47 D(8,4,17,16) 67.6251 -DE/DX = 0.0 ! ! D48 D(8,4,17,19) 179.1799 -DE/DX = 0.0 ! ! D49 D(8,4,17,20) -53.1348 -DE/DX = 0.0 ! ! D50 D(9,4,17,16) -174.9664 -DE/DX = 0.0 ! ! D51 D(9,4,17,19) -63.4115 -DE/DX = 0.0 ! ! D52 D(9,4,17,20) 64.2737 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) 119.8071 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) -123.8305 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -119.8071 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.3624 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 123.8304 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.3625 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D62 D(15,16,17,4) -68.9014 -DE/DX = 0.0 ! ! D63 D(15,16,17,19) 179.0931 -DE/DX = 0.0 ! ! D64 D(15,16,17,20) 25.4427 -DE/DX = 0.0 ! ! D65 D(18,16,17,4) 111.6806 -DE/DX = 0.0 ! ! D66 D(18,16,17,19) -0.3248 -DE/DX = 0.0 ! ! D67 D(18,16,17,20) -153.9752 -DE/DX = 0.0 ! ! D68 D(15,16,18,21) -179.0111 -DE/DX = 0.0 ! ! D69 D(17,16,18,21) 0.5282 -DE/DX = 0.0 ! ! D70 D(4,17,19,3) 0.0 -DE/DX = 0.0 ! ! D71 D(4,17,19,21) -106.7208 -DE/DX = 0.0 ! ! D72 D(4,17,19,22) 101.5448 -DE/DX = 0.0 ! ! D73 D(16,17,19,3) 106.7207 -DE/DX = 0.0 ! ! D74 D(16,17,19,21) 0.0 -DE/DX = 0.0 ! ! D75 D(16,17,19,22) -151.7344 -DE/DX = 0.0 ! ! D76 D(20,17,19,3) -101.5449 -DE/DX = 0.0 ! ! D77 D(20,17,19,21) 151.7344 -DE/DX = 0.0 ! ! D78 D(20,17,19,22) 0.0 -DE/DX = 0.0 ! ! D79 D(16,18,21,19) -0.5282 -DE/DX = 0.0 ! ! D80 D(16,18,21,23) 179.0111 -DE/DX = 0.0 ! ! D81 D(3,19,21,18) -111.6806 -DE/DX = 0.0 ! ! D82 D(3,19,21,23) 68.9015 -DE/DX = 0.0 ! ! D83 D(17,19,21,18) 0.3248 -DE/DX = 0.0 ! ! D84 D(17,19,21,23) -179.0931 -DE/DX = 0.0 ! ! D85 D(22,19,21,18) 153.9753 -DE/DX = 0.0 ! ! D86 D(22,19,21,23) -25.4427 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833828 -0.698683 1.439201 2 6 0 0.833868 0.698560 1.439218 3 6 0 1.299637 1.357194 0.303505 4 6 0 1.299559 -1.357316 0.303472 5 1 0 0.330754 -1.254446 2.245075 6 1 0 0.330826 1.254332 2.245105 7 1 0 1.150352 2.444215 0.197158 8 1 0 1.150212 -2.444325 0.197098 9 6 0 2.403802 -0.761565 -0.501146 10 1 0 3.375190 -1.129679 -0.066360 11 1 0 2.362377 -1.144428 -1.555445 12 6 0 2.403846 0.761400 -0.501126 13 1 0 3.375255 1.129446 -0.066331 14 1 0 2.362444 1.144292 -1.555416 15 8 0 -1.951541 -2.219533 0.040435 16 6 0 -1.466801 -1.139589 -0.257111 17 6 0 -0.271400 -0.704241 -1.031251 18 8 0 -2.158063 0.000041 0.199587 19 6 0 -0.271359 0.704242 -1.031234 20 1 0 0.153837 -1.348945 -1.804571 21 6 0 -1.466735 1.139642 -0.257085 22 1 0 0.153916 1.348940 -1.804539 23 8 0 -1.951412 2.219608 0.040487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397242 0.000000 3 C 2.394454 1.393048 0.000000 4 C 1.393048 2.394454 2.714510 0.000000 5 H 1.100631 2.171810 3.395451 2.172323 0.000000 6 H 2.171810 1.100631 2.172323 3.395451 2.508777 7 H 3.394210 2.165684 1.102365 3.805943 4.306483 8 H 2.165684 3.394210 3.805943 1.102365 2.506299 9 C 2.496741 2.891655 2.521069 1.490531 3.475944 10 H 2.985128 3.473836 3.260254 2.120575 3.824511 11 H 3.391615 3.834182 3.292906 2.151854 4.310864 12 C 2.891655 2.496741 1.490531 2.521069 3.987852 13 H 3.473835 2.985127 2.120575 3.260254 4.504944 14 H 3.834182 3.391616 2.151854 3.292907 4.932083 15 O 3.468114 4.269703 4.840697 3.373760 3.316731 16 C 2.892191 3.398442 3.768474 2.830973 3.083072 17 C 2.706416 3.048390 2.915346 2.162383 3.376333 18 O 3.313046 3.313045 3.715959 3.715960 3.457162 19 C 3.048390 2.706417 2.162383 2.915346 3.864349 20 H 3.377467 3.895752 3.616633 2.399290 4.054610 21 C 3.398442 2.892191 2.830972 3.768475 3.901720 22 H 3.895752 3.377468 2.399290 3.616632 4.817495 23 O 4.269705 3.468115 3.373759 4.840697 4.705054 6 7 8 9 10 6 H 0.000000 7 H 2.506299 0.000000 8 H 4.306483 4.888540 0.000000 9 C 3.987852 3.512235 2.211496 0.000000 10 H 4.504945 4.218063 2.597736 1.126117 0.000000 11 H 4.932082 4.173605 2.496094 1.122429 1.800939 12 C 3.475944 2.211496 3.512235 1.522965 2.169956 13 H 3.824511 2.597737 4.218063 2.169956 2.259125 14 H 4.310864 2.496093 4.173606 2.178415 2.900670 15 O 4.705052 5.603289 3.113831 4.624715 5.438129 16 C 3.901719 4.460886 2.959291 3.896669 4.845757 17 C 3.864349 3.666488 2.560803 2.727820 3.796001 18 O 3.457160 4.113344 4.113346 4.677786 5.653661 19 C 3.376333 2.560803 3.666488 3.096138 4.194229 20 H 4.817494 4.403183 2.489839 2.665760 3.666956 21 C 3.083072 2.959289 4.460887 4.319168 5.350740 22 H 4.054610 2.489840 4.403182 3.348888 4.420568 23 O 3.316731 3.113829 5.603290 5.305529 6.292997 11 12 13 14 15 11 H 0.000000 12 C 2.178415 0.000000 13 H 2.900670 1.126117 0.000000 14 H 2.288721 1.122429 1.800939 0.000000 15 O 4.723618 5.305530 6.292997 5.698467 0.000000 16 C 4.043303 4.319168 5.350740 4.643794 1.220568 17 C 2.721272 3.096139 4.194230 3.260208 2.503497 18 O 4.982401 4.677786 5.653660 4.982402 2.234836 19 C 3.260206 2.727820 3.796001 2.721273 3.538354 20 H 2.231936 3.348890 4.420569 3.340098 2.931652 21 C 4.643793 3.896668 4.845756 4.043303 3.406995 22 H 3.340095 2.665759 3.666956 2.231936 4.535513 23 O 5.698465 4.624714 5.438128 4.723617 4.439141 16 17 18 19 20 16 C 0.000000 17 C 1.489230 0.000000 18 O 1.408961 2.360185 0.000000 19 C 2.329820 1.408483 2.360185 0.000000 20 H 2.250540 1.092929 3.343844 2.234819 0.000000 21 C 2.279230 2.329820 1.408961 1.489229 3.348735 22 H 3.348735 2.234819 3.343844 1.092929 2.697885 23 O 3.406994 3.538354 2.234836 2.503497 4.535513 21 22 23 21 C 0.000000 22 H 2.250540 0.000000 23 O 1.220568 2.931652 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846082 -0.698622 1.436053 2 6 0 0.846081 0.698620 1.436054 3 6 0 1.303452 1.357255 0.296934 4 6 0 1.303453 -1.357255 0.296933 5 1 0 0.348973 -1.254390 2.245617 6 1 0 0.348972 1.254387 2.245618 7 1 0 1.153357 2.444270 0.191676 8 1 0 1.153359 -2.444270 0.191674 9 6 0 2.401723 -0.761482 -0.515803 10 1 0 3.376297 -1.129562 -0.088180 11 1 0 2.352545 -1.144359 -1.569765 12 6 0 2.401723 0.761483 -0.515802 13 1 0 3.376297 1.129563 -0.088178 14 1 0 2.352545 1.144362 -1.569763 15 8 0 -1.949470 -2.219570 0.057858 16 6 0 -1.466967 -1.139615 -0.243262 17 6 0 -0.277312 -0.704241 -1.026190 18 8 0 -2.154879 0.000000 0.218502 19 6 0 -0.277312 0.704241 -1.026190 20 1 0 0.142235 -1.348942 -1.802614 21 6 0 -1.466967 1.139615 -0.243263 22 1 0 0.142236 1.348942 -1.802614 23 8 0 -1.949470 2.219571 0.057858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578002 0.8581067 0.6509594 ********************************************************************** 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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150353 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150353 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083423 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847285 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847285 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861276 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861276 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900622 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140038 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900622 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909897 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.265265 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678884 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206892 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.258664 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.206892 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826731 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.678884 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826731 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265265 Mulliken atomic charges: 1 1 C -0.150353 2 C -0.150353 3 C -0.083424 4 C -0.083423 5 H 0.152715 6 H 0.152715 7 H 0.138724 8 H 0.138724 9 C -0.140039 10 H 0.099378 11 H 0.090103 12 C -0.140038 13 H 0.099378 14 H 0.090103 15 O -0.265265 16 C 0.321116 17 C -0.206892 18 O -0.258664 19 C -0.206892 20 H 0.173269 21 C 0.321116 22 H 0.173269 23 O -0.265265 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002362 2 C 0.002362 3 C 0.055301 4 C 0.055301 9 C 0.049443 12 C 0.049443 15 O -0.265265 16 C 0.321116 17 C -0.033624 18 O -0.258664 19 C -0.033624 21 C 0.321116 23 O -0.265265 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.188994 2 C -0.188993 3 C -0.066529 4 C -0.066528 5 H 0.147450 6 H 0.147450 7 H 0.098174 8 H 0.098174 9 C -0.041898 10 H 0.050500 11 H 0.036084 12 C -0.041897 13 H 0.050500 14 H 0.036084 15 O -0.711023 16 C 1.114996 17 C -0.150688 18 O -0.809745 19 C -0.150688 20 H 0.116797 21 C 1.114996 22 H 0.116797 23 O -0.711023 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041543 2 C -0.041543 3 C 0.031645 4 C 0.031646 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.044686 10 H 0.000000 11 H 0.000000 12 C 0.044686 13 H 0.000000 14 H 0.000000 15 O -0.711023 16 C 1.114996 17 C -0.033891 18 O -0.809745 19 C -0.033891 20 H 0.000000 21 C 1.114996 22 H 0.000000 23 O -0.711023 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= 0.0000 Z= -1.9278 Tot= 6.1662 N-N= 4.686230490634D+02 E-N=-7.403611133194D+02 KE=-1.462054107101D+02 Exact polarizability: 98.587 0.000 121.594 0.849 0.000 82.628 Approx polarizability: 66.324 0.000 116.029 0.814 0.000 72.226 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -806.3743 -1.6984 -1.6038 -0.4924 -0.0104 0.4744 Low frequencies --- 1.2388 62.4225 111.7377 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5146036 23.5774364 8.9855066 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 -- -806.3743 62.4225 111.7377 Red. masses -- 6.7022 4.3327 6.8013 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5737 1.5333 3.4379 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 2 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 3 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 4 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 5 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 6 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 7 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 8 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 9 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 10 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 11 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 12 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 13 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 14 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 15 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 16 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 17 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 18 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 19 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 20 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 21 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 22 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 23 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 4 5 6 A A A Frequencies -- 113.6015 166.3798 188.0501 Red. masses -- 7.1837 15.5206 2.2253 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2325 0.9929 0.4173 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.04 0.05 0.00 0.01 0.02 -0.08 0.00 2 6 -0.07 0.08 -0.04 0.05 0.00 0.01 -0.02 -0.08 0.00 3 6 -0.11 0.07 -0.06 0.02 0.00 0.01 -0.09 -0.05 -0.03 4 6 0.11 0.07 0.06 0.02 0.00 0.01 0.09 -0.05 0.03 5 1 0.15 0.07 0.08 0.07 0.00 0.03 0.00 -0.09 -0.02 6 1 -0.15 0.07 -0.08 0.07 0.00 0.03 0.00 -0.09 0.02 7 1 -0.24 0.05 -0.13 0.01 0.00 0.01 -0.11 -0.05 0.03 8 1 0.24 0.05 0.13 0.01 0.00 0.01 0.11 -0.05 -0.03 9 6 0.02 0.14 -0.02 0.01 0.00 -0.02 0.13 0.01 0.12 10 1 0.07 0.16 -0.12 0.01 0.00 -0.04 0.11 0.24 0.37 11 1 -0.06 0.16 -0.02 -0.01 0.00 -0.02 0.38 -0.17 0.18 12 6 -0.02 0.14 0.02 0.01 0.00 -0.02 -0.13 0.01 -0.12 13 1 -0.07 0.16 0.12 0.01 0.00 -0.04 -0.11 0.24 -0.37 14 1 0.06 0.16 0.02 -0.01 0.00 -0.02 -0.38 -0.17 -0.18 15 8 -0.32 -0.02 -0.15 0.21 -0.01 0.36 -0.01 0.04 -0.01 16 6 -0.11 -0.08 -0.02 -0.07 0.00 -0.08 0.01 0.03 0.00 17 6 -0.02 -0.18 0.05 0.00 0.00 0.02 0.01 0.02 0.00 18 8 0.00 -0.01 0.00 -0.44 0.00 -0.64 0.00 0.03 0.00 19 6 0.02 -0.18 -0.05 0.00 0.00 0.02 -0.01 0.02 0.00 20 1 -0.02 -0.26 0.12 0.04 0.00 0.04 0.06 0.02 0.04 21 6 0.11 -0.08 0.02 -0.07 0.00 -0.08 -0.01 0.03 0.00 22 1 0.02 -0.26 -0.12 0.04 0.00 0.04 -0.06 0.02 -0.04 23 8 0.32 -0.02 0.15 0.21 0.01 0.36 0.01 0.04 0.01 7 8 9 A A A Frequencies -- 221.7774 241.4460 340.3410 Red. masses -- 4.0734 3.2216 3.0427 Frc consts -- 0.1180 0.1107 0.2077 IR Inten -- 4.6955 0.6167 0.4190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 2 6 -0.09 0.00 -0.17 0.12 0.02 0.08 0.15 0.00 0.05 3 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 4 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 -0.08 0.03 -0.07 5 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 6 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.00 0.14 7 1 0.14 0.00 -0.11 0.16 0.08 0.20 -0.21 -0.06 -0.15 8 1 0.14 0.00 -0.11 -0.16 0.08 -0.20 -0.21 0.06 -0.15 9 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 10 1 0.15 -0.01 0.22 -0.09 0.13 0.35 -0.03 0.00 0.33 11 1 0.36 0.00 0.06 0.28 -0.01 0.08 0.28 -0.01 0.11 12 6 0.22 0.00 0.07 -0.02 0.07 -0.06 0.07 0.00 0.11 13 1 0.15 0.01 0.22 0.09 0.13 -0.35 -0.03 0.00 0.33 14 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 15 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 16 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 17 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 18 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 19 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 20 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 21 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 22 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 -0.07 0.00 -0.13 23 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 10 11 12 A A A Frequencies -- 392.2923 447.5257 492.3723 Red. masses -- 10.8462 7.7057 2.1132 Frc consts -- 0.9834 0.9093 0.3018 IR Inten -- 18.4977 0.2210 0.3115 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 2 6 0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 3 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 0.09 0.03 0.06 4 6 -0.03 0.01 -0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 5 1 0.07 0.00 -0.01 0.10 -0.06 0.02 0.53 -0.06 0.26 6 1 0.07 0.00 -0.01 -0.10 -0.06 -0.02 -0.53 -0.06 -0.26 7 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 0.13 0.03 0.06 8 1 -0.10 0.02 -0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 9 6 0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 10 1 -0.01 0.00 0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 11 1 0.17 -0.01 0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 12 6 0.05 0.00 0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 13 1 -0.01 0.00 0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 14 1 0.17 0.01 0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 15 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 16 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 17 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 18 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 -0.01 0.00 19 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 20 1 -0.20 -0.01 0.11 0.09 -0.18 0.37 -0.03 0.05 -0.07 21 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 22 1 -0.20 0.01 0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 23 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6553 583.1998 600.5831 Red. masses -- 6.4142 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8651 0.8280 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 2 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 3 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 4 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 5 1 0.05 -0.02 0.12 0.09 0.04 -0.26 0.15 0.19 -0.01 6 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 0.15 -0.19 -0.01 7 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 8 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 9 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 10 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 -0.16 0.13 0.28 11 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 12 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 13 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 -0.16 -0.13 0.28 14 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 15 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 16 6 -0.23 0.13 0.04 -0.09 0.04 0.00 0.07 0.00 0.08 17 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 18 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 19 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 20 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 21 6 0.23 0.13 -0.04 0.09 0.04 0.00 0.07 0.00 0.08 22 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 0.06 0.00 0.06 23 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 677.8521 698.3413 732.3186 Red. masses -- 7.2713 12.1319 5.9004 Frc consts -- 1.9685 3.4859 1.8644 IR Inten -- 6.6276 1.3983 5.9363 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.00 0.00 -0.01 0.01 0.00 0.01 2 6 0.01 -0.01 -0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 3 6 0.03 0.11 0.02 0.00 0.02 0.00 -0.03 0.01 -0.02 4 6 0.03 -0.11 0.02 0.00 -0.02 0.00 0.03 0.01 0.02 5 1 0.02 0.06 0.00 0.01 0.01 0.00 0.02 0.01 0.01 6 1 0.02 -0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 7 1 0.21 0.15 0.18 0.00 0.02 0.02 0.15 0.05 0.12 8 1 0.21 -0.15 0.18 0.00 -0.02 0.02 -0.15 0.05 -0.12 9 6 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.02 10 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.02 0.02 0.01 11 1 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.03 12 6 -0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 13 1 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 14 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.03 15 8 0.05 -0.06 0.09 0.13 0.37 -0.06 -0.09 -0.10 -0.03 16 6 -0.26 -0.04 -0.36 -0.06 0.39 -0.06 0.09 -0.05 0.31 17 6 0.05 -0.03 0.11 0.11 0.03 -0.04 -0.22 0.17 -0.11 18 8 0.13 0.00 0.18 -0.33 0.00 0.26 0.00 -0.02 0.00 19 6 0.05 0.03 0.11 0.11 -0.03 -0.04 0.22 0.17 0.11 20 1 0.31 0.09 0.15 -0.01 -0.25 0.13 -0.41 0.19 -0.20 21 6 -0.26 0.04 -0.36 -0.06 -0.39 -0.06 -0.09 -0.05 -0.31 22 1 0.31 -0.09 0.15 -0.01 0.25 0.13 0.41 0.19 0.20 23 8 0.05 0.06 0.09 0.13 -0.37 -0.06 0.09 -0.10 0.03 19 20 21 A A A Frequencies -- 773.3488 800.3280 801.8218 Red. masses -- 6.3597 1.2579 1.1393 Frc consts -- 2.2410 0.4747 0.4316 IR Inten -- 2.2960 0.9259 62.5650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 2 6 0.00 0.03 0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 3 6 0.02 -0.02 0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 -0.02 -0.02 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 5 1 0.04 0.03 0.01 0.12 0.02 0.07 0.40 -0.06 0.22 6 1 -0.04 0.03 -0.01 0.12 -0.02 0.07 0.40 0.06 0.22 7 1 -0.13 -0.05 -0.12 0.06 0.05 0.03 0.39 0.08 0.27 8 1 0.13 -0.05 0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 9 6 -0.02 0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 10 1 -0.04 0.01 0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 11 1 0.03 0.00 0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 12 6 0.02 0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 13 1 0.04 0.01 -0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 14 1 -0.03 0.00 -0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 15 8 0.05 0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.25 0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 17 6 0.01 -0.27 -0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 18 8 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 19 6 -0.01 -0.27 0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 20 1 -0.19 -0.26 -0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 21 6 -0.25 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.19 -0.26 0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 23 8 -0.05 0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6786 895.8329 974.0055 Red. masses -- 1.5251 1.1396 1.5957 Frc consts -- 0.6953 0.5388 0.8919 IR Inten -- 1.6596 15.7487 0.1919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.08 0.05 0.01 0.04 0.10 0.04 -0.03 2 6 0.01 0.04 0.08 0.05 -0.01 0.04 -0.10 0.04 0.03 3 6 0.02 -0.08 0.02 0.02 0.02 0.01 -0.01 -0.08 -0.01 4 6 -0.02 -0.08 -0.02 0.02 -0.02 0.01 0.01 -0.08 0.01 5 1 0.17 0.01 0.01 -0.35 0.05 -0.18 -0.22 0.05 -0.21 6 1 -0.17 0.01 -0.01 -0.35 -0.05 -0.18 0.22 0.05 0.21 7 1 -0.45 -0.18 -0.37 0.21 0.06 0.19 0.32 -0.01 0.14 8 1 0.45 -0.18 0.37 0.21 -0.06 0.19 -0.32 -0.01 -0.14 9 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 -0.07 0.03 -0.01 10 1 -0.15 0.02 0.19 -0.01 0.11 0.09 -0.12 0.03 0.14 11 1 0.12 0.02 -0.01 0.06 -0.09 0.03 0.09 0.07 -0.02 12 6 0.07 0.02 0.01 -0.02 0.00 -0.01 0.07 0.03 0.01 13 1 0.15 0.02 -0.19 -0.01 -0.11 0.09 0.12 0.03 -0.14 14 1 -0.12 0.02 0.01 0.06 0.09 0.03 -0.09 0.07 0.02 15 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 17 6 -0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 -0.01 18 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 19 6 0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 0.01 20 1 0.02 0.06 0.00 -0.35 0.09 -0.31 0.30 -0.15 0.31 21 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 22 1 -0.02 0.06 0.00 -0.35 -0.09 -0.31 -0.30 -0.15 -0.31 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7590 982.9029 995.1562 Red. masses -- 1.3121 1.4263 1.8998 Frc consts -- 0.7436 0.8118 1.1085 IR Inten -- 1.7849 6.1681 0.0642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 2 6 -0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 3 6 0.06 0.04 0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 4 6 0.06 -0.04 0.05 0.02 -0.02 0.01 0.00 0.12 0.00 5 1 0.19 -0.01 0.14 0.49 -0.03 0.26 -0.10 -0.08 0.02 6 1 0.19 0.01 0.14 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 7 1 -0.38 -0.05 -0.23 0.20 0.03 0.14 -0.26 0.06 -0.14 8 1 -0.38 0.05 -0.23 -0.20 0.03 -0.14 0.26 0.06 0.14 9 6 0.01 -0.03 -0.03 0.02 0.01 0.01 0.00 -0.04 -0.08 10 1 0.07 0.16 0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 11 1 0.05 -0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 12 6 0.01 0.03 -0.03 -0.02 0.01 -0.01 0.00 -0.04 0.08 13 1 0.07 -0.16 0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 14 1 0.05 0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 15 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 17 6 0.01 0.00 0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.01 0.00 0.03 0.03 0.00 0.02 0.06 0.01 0.04 20 1 -0.24 0.18 -0.27 0.22 -0.11 0.22 0.33 -0.15 0.31 21 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 22 1 -0.24 -0.18 -0.27 -0.22 -0.11 -0.22 -0.33 -0.15 -0.31 23 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7397 1060.4008 1071.3747 Red. masses -- 2.1778 1.6520 1.9842 Frc consts -- 1.4383 1.0945 1.3419 IR Inten -- 1.7683 2.3210 7.1400 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 2 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 3 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 4 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 5 1 0.09 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 6 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 7 1 0.25 -0.09 -0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 8 1 0.25 0.09 -0.45 0.21 -0.01 0.08 0.04 -0.03 0.04 9 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 10 1 -0.08 0.17 0.08 0.11 -0.07 -0.20 0.09 0.00 -0.15 11 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 12 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 13 1 -0.08 -0.17 0.08 -0.11 -0.07 0.20 -0.09 0.00 0.15 14 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 15 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 16 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 17 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 18 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 19 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 20 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 21 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 22 1 -0.05 -0.20 -0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 23 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0655 1099.5467 1099.6999 Red. masses -- 1.5993 2.3313 1.7799 Frc consts -- 1.1279 1.6606 1.2682 IR Inten -- 5.1856 7.7836 13.9634 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 4 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 5 1 -0.02 0.03 0.01 0.00 0.01 0.01 -0.14 0.34 0.19 6 1 -0.02 -0.03 0.01 0.00 -0.01 0.01 0.14 0.34 -0.19 7 1 0.03 0.03 0.16 -0.03 0.00 0.05 -0.05 -0.11 -0.16 8 1 0.03 -0.03 0.16 -0.03 0.00 0.05 0.05 -0.11 0.16 9 6 0.03 -0.03 -0.02 0.01 -0.02 -0.01 0.10 0.01 -0.02 10 1 -0.05 -0.19 0.01 -0.01 -0.03 0.03 0.23 0.18 -0.22 11 1 0.06 0.05 -0.05 -0.01 -0.03 0.01 0.08 0.25 -0.10 12 6 0.03 0.03 -0.02 0.01 0.02 -0.01 -0.10 0.01 0.02 13 1 -0.05 0.19 0.01 -0.01 0.03 0.03 -0.23 0.18 0.22 14 1 0.06 -0.05 -0.05 -0.01 0.03 0.01 -0.08 0.25 0.10 15 8 0.02 0.05 -0.02 0.04 0.06 -0.02 0.00 0.02 0.00 16 6 0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 0.01 0.00 17 6 -0.11 0.03 0.06 -0.12 -0.01 0.10 -0.04 0.02 -0.01 18 8 0.03 0.00 -0.02 0.16 0.00 -0.10 0.00 -0.06 0.00 19 6 -0.11 -0.03 0.06 -0.12 0.01 0.10 0.04 0.02 0.01 20 1 0.27 0.55 -0.16 -0.43 -0.42 0.28 0.01 -0.12 0.14 21 6 0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 22 1 0.27 -0.55 -0.16 -0.43 0.42 0.28 -0.01 -0.12 -0.14 23 8 0.02 -0.05 -0.02 0.04 -0.06 -0.02 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1165.4639 1170.7363 1182.0130 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6772 1.5631 0.7488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 2 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 3 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 4 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 5 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 6 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 7 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 8 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 9 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 10 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 11 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 12 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 13 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 14 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 20 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5405 1204.1031 1208.9258 Red. masses -- 1.4138 1.1495 3.0676 Frc consts -- 1.2026 0.9819 2.6415 IR Inten -- 1.1212 33.1082 234.0063 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.03 -0.08 0.02 0.01 0.01 -0.02 0.02 0.00 0.00 4 6 0.03 0.08 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 5 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 6 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 7 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.18 0.00 -0.31 8 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.18 0.00 0.31 9 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 10 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 11 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 12 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 13 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 14 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 15 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 16 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 17 6 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 18 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 19 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 20 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 21 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 22 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4248 1306.5486 1335.6761 Red. masses -- 1.1164 2.8469 1.3215 Frc consts -- 1.0121 2.8634 1.3891 IR Inten -- 2.6938 10.9636 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 2 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 3 6 0.00 0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 0.06 4 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 5 1 -0.02 0.04 0.03 0.01 -0.08 -0.05 -0.07 0.39 0.22 6 1 -0.02 -0.04 0.03 -0.01 -0.08 0.05 0.07 0.39 -0.22 7 1 -0.17 0.01 0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 8 1 -0.17 -0.01 0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 9 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 10 1 0.19 0.35 -0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 11 1 0.25 0.39 -0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 12 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 13 1 0.19 -0.35 -0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 14 1 0.25 -0.39 -0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 15 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 17 6 -0.02 -0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 19 6 -0.02 0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 20 1 0.03 0.00 0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 21 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 22 1 0.03 0.00 0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 23 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4349 1391.4888 1403.8575 Red. masses -- 1.1131 8.0482 1.4331 Frc consts -- 1.2697 9.1814 1.6641 IR Inten -- 2.6337 207.6015 10.5631 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 2 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 3 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 4 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 5 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.00 6 1 -0.01 -0.04 0.03 0.00 0.01 0.01 0.01 -0.04 0.00 7 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 8 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 9 6 -0.03 0.05 0.02 0.02 0.00 -0.01 -0.08 -0.08 0.05 10 1 0.07 -0.25 -0.41 -0.02 0.08 0.14 0.11 -0.17 -0.42 11 1 0.44 -0.24 0.08 -0.15 0.06 -0.02 0.48 -0.12 0.03 12 6 0.03 0.05 -0.02 0.02 0.00 -0.01 -0.08 0.08 0.05 13 1 -0.07 -0.25 0.41 -0.02 -0.08 0.14 0.11 0.17 -0.42 14 1 -0.44 -0.24 -0.08 -0.15 -0.06 -0.02 0.48 0.12 0.03 15 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 17 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 18 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 19 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 20 1 -0.03 -0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 21 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 22 1 0.03 -0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2404 1441.4036 1480.0603 Red. masses -- 2.1025 2.3167 5.6591 Frc consts -- 2.4566 2.8359 7.3039 IR Inten -- 1.5203 3.1191 98.2200 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 2 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 3 6 -0.03 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 4 6 -0.03 -0.05 0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 5 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 6 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 7 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 8 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 9 6 0.03 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 10 1 -0.05 -0.34 -0.25 -0.17 -0.30 0.19 0.13 0.16 -0.09 11 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 12 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 13 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 0.13 -0.16 -0.09 14 1 0.21 0.37 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 16 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 20 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 21 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 22 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1544.9591 1672.5100 1695.3928 Red. masses -- 4.5390 9.5413 8.4344 Frc consts -- 6.3833 15.7251 14.2838 IR Inten -- 2.8008 13.5509 18.2354 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 2 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 3 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 4 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 5 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 6 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 7 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 8 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 9 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 10 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 11 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 12 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 13 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 14 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 15 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.01 0.00 18 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 20 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3517 2175.7818 2985.5547 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9182 5.7043 IR Inten -- 616.7939 199.7972 0.5080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 8 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 10 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 15 8 0.15 0.34 -0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 16 6 -0.27 -0.49 0.17 0.24 0.53 -0.15 0.00 0.00 0.00 17 6 0.03 0.04 -0.03 -0.06 0.01 0.04 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 6 -0.03 0.04 0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 20 1 0.00 -0.02 0.03 -0.02 0.07 0.03 0.00 0.00 0.00 21 6 0.27 -0.49 -0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 22 1 0.00 -0.02 -0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 23 8 -0.15 0.34 0.10 -0.14 0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0726 3078.3869 3079.2763 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2902 6.3384 2.0285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 10 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 -0.36 0.13 -0.18 11 1 0.00 0.14 0.36 0.04 0.19 0.55 0.04 0.18 0.53 12 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 13 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 0.36 0.13 0.18 14 1 0.00 -0.14 0.36 0.04 -0.19 0.55 -0.04 0.18 -0.53 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4663 3165.4336 3179.5165 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6833 10.5016 46.0280 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 2 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 3 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 4 6 -0.01 -0.05 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 5 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 -0.31 -0.35 0.51 6 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 0.31 -0.35 -0.51 7 1 -0.09 0.68 -0.07 -0.09 0.67 -0.07 0.02 -0.16 0.02 8 1 0.09 0.68 0.07 -0.09 -0.67 -0.07 -0.02 -0.16 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8867 3220.1780 3226.9887 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8720 52.8137 86.2506 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 6 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 7 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 8 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 20 1 -0.01 0.02 0.02 -0.28 0.42 0.50 -0.27 0.42 0.50 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.02 0.02 0.28 0.42 -0.50 -0.27 -0.42 0.50 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.839352103.166372772.43274 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 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) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85811 0.65096 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.1 (Joules/Mol) 116.08870 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.81 160.77 163.45 239.38 270.56 (Kelvin) 319.09 347.39 489.67 564.42 643.89 708.41 790.83 839.09 864.10 975.28 1004.76 1053.64 1112.68 1151.49 1153.64 1265.66 1288.90 1401.37 1411.09 1414.18 1431.81 1523.29 1525.68 1541.47 1574.11 1582.00 1582.22 1676.84 1684.43 1700.65 1728.75 1732.43 1739.37 1784.69 1879.83 1921.74 2001.96 2002.04 2019.84 2026.14 2073.86 2129.47 2222.85 2406.37 2439.29 3020.50 3130.46 4295.54 4327.94 4429.11 4430.39 4552.96 4554.35 4574.61 4589.53 4633.11 4642.91 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.504 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 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 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340044D-68 -68.468465 -157.654468 Total V=0 0.421740D+17 16.625044 38.280580 Vib (Bot) 0.351644D-82 -82.453896 -189.857113 Vib (Bot) 1 0.330720D+01 0.519460 1.196101 Vib (Bot) 2 0.183229D+01 0.262994 0.605565 Vib (Bot) 3 0.180150D+01 0.255633 0.588617 Vib (Bot) 4 0.121266D+01 0.083738 0.192814 Vib (Bot) 5 0.106504D+01 0.027368 0.063016 Vib (Bot) 6 0.891236D+00 -0.050007 -0.115146 Vib (Bot) 7 0.811574D+00 -0.090672 -0.208779 Vib (Bot) 8 0.545468D+00 -0.263231 -0.606112 Vib (Bot) 9 0.456894D+00 -0.340184 -0.783303 Vib (Bot) 10 0.383958D+00 -0.415716 -0.957222 Vib (Bot) 11 0.336051D+00 -0.473594 -1.090491 Vib (Bot) 12 0.285605D+00 -0.544234 -1.253144 Vib (Bot) 13 0.260449D+00 -0.584278 -1.345350 Vib (Bot) 14 0.248476D+00 -0.604716 -1.392411 Vib (V=0) 0.436127D+03 2.639613 6.077934 Vib (V=0) 1 0.384478D+01 0.584871 1.346716 Vib (V=0) 2 0.239928D+01 0.380082 0.875170 Vib (V=0) 3 0.236960D+01 0.374674 0.862719 Vib (V=0) 4 0.181169D+01 0.258085 0.594262 Vib (V=0) 5 0.167657D+01 0.224422 0.516750 Vib (V=0) 6 0.152191D+01 0.182389 0.419966 Vib (V=0) 7 0.145323D+01 0.162335 0.373791 Vib (V=0) 8 0.123996D+01 0.093406 0.215076 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113042D+01 0.053238 0.122585 Vib (V=0) 11 0.110244D+01 0.042354 0.097523 Vib (V=0) 12 0.107582D+01 0.031740 0.073085 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103542D+07 6.015115 13.850315 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001991 0.000000294 0.000002774 2 6 -0.000002000 -0.000000305 0.000002773 3 6 0.000002528 0.000003215 -0.000002854 4 6 0.000002501 -0.000003193 -0.000002838 5 1 0.000000145 -0.000000090 0.000000405 6 1 0.000000145 0.000000090 0.000000408 7 1 0.000000370 0.000000572 0.000000697 8 1 0.000000371 -0.000000572 0.000000697 9 6 0.000000937 -0.000000068 -0.000000061 10 1 0.000000076 -0.000000123 -0.000000148 11 1 -0.000000009 -0.000000017 -0.000000083 12 6 0.000000936 0.000000058 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0057,-0.00000070,-0.00000094,0.00000007,0.00000006,-0.00000008,0.00000 012,0.00000015,0.,0.00000002,0.00000008,-0.00000094,-0.00000006,0.0000 0005,-0.00000008,-0.00000012,0.00000015,0.00000001,-0.00000002,0.00000 008,-0.00000007,0.00000008,-0.00000020,0.00000090,0.00000035,0.0000002 3,0.00000104,0.00000503,0.00000031,0.00000045,0.,0.00000024,0.00000106 ,-0.00000503,0.00000031,-0.00000009,-0.00000002,0.00000029,0.00000092, -0.00000033,0.00000021,-0.00000008,0.00000002,0.00000030,-0.00000007,- 0.00000008,-0.00000019|||@ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 14:42:43 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; -------- Endo2Opt -------- Redundant internal coordinates taken from checkpoint file: D:\Computational Lab\Module 3\Endo2Opt.chk Charge = 0 Multiplicity = 1 C,0,0.8338282603,-0.6986825488,1.4392007985 C,0,0.8338683517,0.6985596281,1.4392179829 C,0,1.2996366165,1.3571943083,0.3035053739 C,0,1.2995586566,-1.3573160735,0.3034719874 H,0,0.3307539223,-1.254445614,2.2450746807 H,0,0.3308258131,1.2543317545,2.2451054594 H,0,1.1503519132,2.4442149074,0.1971577306 H,0,1.1502115343,-2.4443254822,0.1970976504 C,0,2.4038019849,-0.7615653289,-0.5011456205 H,0,3.3751895939,-1.1296786014,-0.0663602054 H,0,2.3623766431,-1.1444284932,-1.5554452531 C,0,2.403846067,0.7613999845,-0.5011264716 H,0,3.3752546148,1.1294461053,-0.0663309805 H,0,2.3624437343,1.1442920771,-1.5554164916 O,0,-1.9515411095,-2.2195333294,0.0404347102 C,0,-1.4668014855,-1.1395887468,-0.2571114771 C,0,-0.2713997526,-0.7042405898,-1.0312505032 O,0,-2.1580628912,0.0000412704,0.1995866933 C,0,-0.2713585452,0.7042419861,-1.0312337585 H,0,0.153836517,-1.3489448524,-1.8045708562 C,0,-1.4667349286,1.1396417073,-0.2570846294 H,0,0.1539157094,1.3489396861,-1.8045386958 O,0,-1.9514115599,2.2196075353,0.0404870556 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.393 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.393 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(3,19) 2.1624 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(4,17) 2.1624 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1261 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1224 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1261 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1224 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.2206 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4892 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.409 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4085 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(18,21) 1.409 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4892 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0929 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2163 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.3283 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.7316 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.2162 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.3283 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.7316 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.973 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 119.9215 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 96.7509 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 116.2571 calculate D2E/DX2 analytically ! ! A11 A(7,3,19) 98.0376 calculate D2E/DX2 analytically ! ! A12 A(12,3,19) 94.8358 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 119.973 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 119.9215 calculate D2E/DX2 analytically ! ! A15 A(1,4,17) 96.7508 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 116.2571 calculate D2E/DX2 analytically ! ! A17 A(8,4,17) 98.0376 calculate D2E/DX2 analytically ! ! A18 A(9,4,17) 94.8358 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 107.456 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 110.0827 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 113.5597 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4388 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.0781 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.9448 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 113.5597 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 107.456 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 110.0827 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.0781 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.9448 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.4388 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 134.7616 calculate D2E/DX2 analytically ! ! A32 A(15,16,18) 116.2184 calculate D2E/DX2 analytically ! ! A33 A(17,16,18) 109.0179 calculate D2E/DX2 analytically ! ! A34 A(4,17,16) 100.0208 calculate D2E/DX2 analytically ! ! A35 A(4,17,19) 107.577 calculate D2E/DX2 analytically ! ! A36 A(4,17,20) 88.6204 calculate D2E/DX2 analytically ! ! A37 A(16,17,19) 106.9986 calculate D2E/DX2 analytically ! ! A38 A(16,17,20) 120.5096 calculate D2E/DX2 analytically ! ! A39 A(19,17,20) 126.1488 calculate D2E/DX2 analytically ! ! A40 A(16,18,21) 107.9642 calculate D2E/DX2 analytically ! ! A41 A(3,19,17) 107.5771 calculate D2E/DX2 analytically ! ! A42 A(3,19,21) 100.0208 calculate D2E/DX2 analytically ! ! A43 A(3,19,22) 88.6204 calculate D2E/DX2 analytically ! ! A44 A(17,19,21) 106.9986 calculate D2E/DX2 analytically ! ! A45 A(17,19,22) 126.1488 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 120.5096 calculate D2E/DX2 analytically ! ! A47 A(18,21,19) 109.0179 calculate D2E/DX2 analytically ! ! A48 A(18,21,23) 116.2184 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 134.7616 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 170.3243 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -170.3243 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -169.2263 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 33.6776 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,17) -65.8818 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 1.0573 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) -156.0388 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,17) 104.4018 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) 169.2263 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) -33.6776 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,19) 65.8818 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -1.0573 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) 156.0388 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,19) -104.4018 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) 32.2124 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) -88.5123 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) 155.9679 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) -169.8692 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) 69.4062 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) -46.1137 calculate D2E/DX2 analytically ! ! D23 D(19,3,12,9) -68.4374 calculate D2E/DX2 analytically ! ! D24 D(19,3,12,13) 170.8379 calculate D2E/DX2 analytically ! ! D25 D(19,3,12,14) 55.3181 calculate D2E/DX2 analytically ! ! D26 D(2,3,19,17) -57.526 calculate D2E/DX2 analytically ! ! D27 D(2,3,19,21) 54.0289 calculate D2E/DX2 analytically ! ! D28 D(2,3,19,22) 174.7888 calculate D2E/DX2 analytically ! ! D29 D(7,3,19,17) -179.1799 calculate D2E/DX2 analytically ! ! D30 D(7,3,19,21) -67.625 calculate D2E/DX2 analytically ! ! D31 D(7,3,19,22) 53.1349 calculate D2E/DX2 analytically ! ! D32 D(12,3,19,17) 63.4116 calculate D2E/DX2 analytically ! ! D33 D(12,3,19,21) 174.9665 calculate D2E/DX2 analytically ! ! D34 D(12,3,19,22) -64.2736 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 88.5124 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -155.9678 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) -32.2123 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -69.4061 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 46.1137 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) 169.8692 calculate D2E/DX2 analytically ! ! D41 D(17,4,9,10) -170.8379 calculate D2E/DX2 analytically ! ! D42 D(17,4,9,11) -55.318 calculate D2E/DX2 analytically ! ! D43 D(17,4,9,12) 68.4374 calculate D2E/DX2 analytically ! ! D44 D(1,4,17,16) -54.0288 calculate D2E/DX2 analytically ! ! D45 D(1,4,17,19) 57.5261 calculate D2E/DX2 analytically ! ! D46 D(1,4,17,20) -174.7887 calculate D2E/DX2 analytically ! ! D47 D(8,4,17,16) 67.6251 calculate D2E/DX2 analytically ! ! D48 D(8,4,17,19) 179.1799 calculate D2E/DX2 analytically ! ! D49 D(8,4,17,20) -53.1348 calculate D2E/DX2 analytically ! ! D50 D(9,4,17,16) -174.9664 calculate D2E/DX2 analytically ! ! D51 D(9,4,17,19) -63.4115 calculate D2E/DX2 analytically ! ! D52 D(9,4,17,20) 64.2737 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) 119.8071 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) -123.8305 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -119.8071 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 116.3624 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 123.8304 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -116.3625 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D62 D(15,16,17,4) -68.9014 calculate D2E/DX2 analytically ! ! D63 D(15,16,17,19) 179.0931 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,20) 25.4427 calculate D2E/DX2 analytically ! ! D65 D(18,16,17,4) 111.6806 calculate D2E/DX2 analytically ! ! D66 D(18,16,17,19) -0.3248 calculate D2E/DX2 analytically ! ! D67 D(18,16,17,20) -153.9752 calculate D2E/DX2 analytically ! ! D68 D(15,16,18,21) -179.0111 calculate D2E/DX2 analytically ! ! D69 D(17,16,18,21) 0.5282 calculate D2E/DX2 analytically ! ! D70 D(4,17,19,3) 0.0 calculate D2E/DX2 analytically ! ! D71 D(4,17,19,21) -106.7208 calculate D2E/DX2 analytically ! ! D72 D(4,17,19,22) 101.5448 calculate D2E/DX2 analytically ! ! D73 D(16,17,19,3) 106.7207 calculate D2E/DX2 analytically ! ! D74 D(16,17,19,21) 0.0 calculate D2E/DX2 analytically ! ! D75 D(16,17,19,22) -151.7344 calculate D2E/DX2 analytically ! ! D76 D(20,17,19,3) -101.5449 calculate D2E/DX2 analytically ! ! D77 D(20,17,19,21) 151.7344 calculate D2E/DX2 analytically ! ! D78 D(20,17,19,22) 0.0 calculate D2E/DX2 analytically ! ! D79 D(16,18,21,19) -0.5282 calculate D2E/DX2 analytically ! ! D80 D(16,18,21,23) 179.0111 calculate D2E/DX2 analytically ! ! D81 D(3,19,21,18) -111.6806 calculate D2E/DX2 analytically ! ! D82 D(3,19,21,23) 68.9015 calculate D2E/DX2 analytically ! ! D83 D(17,19,21,18) 0.3248 calculate D2E/DX2 analytically ! ! D84 D(17,19,21,23) -179.0931 calculate D2E/DX2 analytically ! ! D85 D(22,19,21,18) 153.9753 calculate D2E/DX2 analytically ! ! D86 D(22,19,21,23) -25.4427 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 0.833828 -0.698683 1.439201 2 6 0 0.833868 0.698560 1.439218 3 6 0 1.299637 1.357194 0.303505 4 6 0 1.299559 -1.357316 0.303472 5 1 0 0.330754 -1.254446 2.245075 6 1 0 0.330826 1.254332 2.245105 7 1 0 1.150352 2.444215 0.197158 8 1 0 1.150212 -2.444325 0.197098 9 6 0 2.403802 -0.761565 -0.501146 10 1 0 3.375190 -1.129679 -0.066360 11 1 0 2.362377 -1.144428 -1.555445 12 6 0 2.403846 0.761400 -0.501126 13 1 0 3.375255 1.129446 -0.066331 14 1 0 2.362444 1.144292 -1.555416 15 8 0 -1.951541 -2.219533 0.040435 16 6 0 -1.466801 -1.139589 -0.257111 17 6 0 -0.271400 -0.704241 -1.031251 18 8 0 -2.158063 0.000041 0.199587 19 6 0 -0.271359 0.704242 -1.031234 20 1 0 0.153837 -1.348945 -1.804571 21 6 0 -1.466735 1.139642 -0.257085 22 1 0 0.153916 1.348940 -1.804539 23 8 0 -1.951412 2.219608 0.040487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397242 0.000000 3 C 2.394454 1.393048 0.000000 4 C 1.393048 2.394454 2.714510 0.000000 5 H 1.100631 2.171810 3.395451 2.172323 0.000000 6 H 2.171810 1.100631 2.172323 3.395451 2.508777 7 H 3.394210 2.165684 1.102365 3.805943 4.306483 8 H 2.165684 3.394210 3.805943 1.102365 2.506299 9 C 2.496741 2.891655 2.521069 1.490531 3.475944 10 H 2.985128 3.473836 3.260254 2.120575 3.824511 11 H 3.391615 3.834182 3.292906 2.151854 4.310864 12 C 2.891655 2.496741 1.490531 2.521069 3.987852 13 H 3.473835 2.985127 2.120575 3.260254 4.504944 14 H 3.834182 3.391616 2.151854 3.292907 4.932083 15 O 3.468114 4.269703 4.840697 3.373760 3.316731 16 C 2.892191 3.398442 3.768474 2.830973 3.083072 17 C 2.706416 3.048390 2.915346 2.162383 3.376333 18 O 3.313046 3.313045 3.715959 3.715960 3.457162 19 C 3.048390 2.706417 2.162383 2.915346 3.864349 20 H 3.377467 3.895752 3.616633 2.399290 4.054610 21 C 3.398442 2.892191 2.830972 3.768475 3.901720 22 H 3.895752 3.377468 2.399290 3.616632 4.817495 23 O 4.269705 3.468115 3.373759 4.840697 4.705054 6 7 8 9 10 6 H 0.000000 7 H 2.506299 0.000000 8 H 4.306483 4.888540 0.000000 9 C 3.987852 3.512235 2.211496 0.000000 10 H 4.504945 4.218063 2.597736 1.126117 0.000000 11 H 4.932082 4.173605 2.496094 1.122429 1.800939 12 C 3.475944 2.211496 3.512235 1.522965 2.169956 13 H 3.824511 2.597737 4.218063 2.169956 2.259125 14 H 4.310864 2.496093 4.173606 2.178415 2.900670 15 O 4.705052 5.603289 3.113831 4.624715 5.438129 16 C 3.901719 4.460886 2.959291 3.896669 4.845757 17 C 3.864349 3.666488 2.560803 2.727820 3.796001 18 O 3.457160 4.113344 4.113346 4.677786 5.653661 19 C 3.376333 2.560803 3.666488 3.096138 4.194229 20 H 4.817494 4.403183 2.489839 2.665760 3.666956 21 C 3.083072 2.959289 4.460887 4.319168 5.350740 22 H 4.054610 2.489840 4.403182 3.348888 4.420568 23 O 3.316731 3.113829 5.603290 5.305529 6.292997 11 12 13 14 15 11 H 0.000000 12 C 2.178415 0.000000 13 H 2.900670 1.126117 0.000000 14 H 2.288721 1.122429 1.800939 0.000000 15 O 4.723618 5.305530 6.292997 5.698467 0.000000 16 C 4.043303 4.319168 5.350740 4.643794 1.220568 17 C 2.721272 3.096139 4.194230 3.260208 2.503497 18 O 4.982401 4.677786 5.653660 4.982402 2.234836 19 C 3.260206 2.727820 3.796001 2.721273 3.538354 20 H 2.231936 3.348890 4.420569 3.340098 2.931652 21 C 4.643793 3.896668 4.845756 4.043303 3.406995 22 H 3.340095 2.665759 3.666956 2.231936 4.535513 23 O 5.698465 4.624714 5.438128 4.723617 4.439141 16 17 18 19 20 16 C 0.000000 17 C 1.489230 0.000000 18 O 1.408961 2.360185 0.000000 19 C 2.329820 1.408483 2.360185 0.000000 20 H 2.250540 1.092929 3.343844 2.234819 0.000000 21 C 2.279230 2.329820 1.408961 1.489229 3.348735 22 H 3.348735 2.234819 3.343844 1.092929 2.697885 23 O 3.406994 3.538354 2.234836 2.503497 4.535513 21 22 23 21 C 0.000000 22 H 2.250540 0.000000 23 O 1.220568 2.931652 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846082 -0.698622 1.436053 2 6 0 0.846081 0.698620 1.436054 3 6 0 1.303452 1.357255 0.296934 4 6 0 1.303453 -1.357255 0.296933 5 1 0 0.348973 -1.254390 2.245617 6 1 0 0.348972 1.254387 2.245618 7 1 0 1.153357 2.444270 0.191676 8 1 0 1.153359 -2.444270 0.191674 9 6 0 2.401723 -0.761482 -0.515803 10 1 0 3.376297 -1.129562 -0.088180 11 1 0 2.352545 -1.144359 -1.569765 12 6 0 2.401723 0.761483 -0.515802 13 1 0 3.376297 1.129563 -0.088178 14 1 0 2.352545 1.144362 -1.569763 15 8 0 -1.949470 -2.219570 0.057858 16 6 0 -1.466967 -1.139615 -0.243262 17 6 0 -0.277312 -0.704241 -1.026190 18 8 0 -2.154879 0.000000 0.218502 19 6 0 -0.277312 0.704241 -1.026190 20 1 0 0.142235 -1.348942 -1.802614 21 6 0 -1.466967 1.139615 -0.243263 22 1 0 0.142236 1.348942 -1.802614 23 8 0 -1.949470 2.219571 0.057858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578002 0.8581067 0.6509594 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6230490634 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: D:\Computational Lab\Module 3\Endo 2Opt.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515048022792E-01 A.U. after 2 cycles Convg = 0.2957D-09 -V/T = 0.9996 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150353 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150353 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083423 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847285 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847285 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861276 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861276 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900622 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140038 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900622 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909897 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.265265 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678884 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206892 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.258664 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.206892 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826731 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.678884 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826731 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265265 Mulliken atomic charges: 1 1 C -0.150353 2 C -0.150353 3 C -0.083424 4 C -0.083423 5 H 0.152715 6 H 0.152715 7 H 0.138724 8 H 0.138724 9 C -0.140039 10 H 0.099378 11 H 0.090103 12 C -0.140038 13 H 0.099378 14 H 0.090103 15 O -0.265265 16 C 0.321116 17 C -0.206892 18 O -0.258664 19 C -0.206892 20 H 0.173269 21 C 0.321116 22 H 0.173269 23 O -0.265265 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002362 2 C 0.002362 3 C 0.055301 4 C 0.055301 9 C 0.049443 12 C 0.049443 15 O -0.265265 16 C 0.321116 17 C -0.033624 18 O -0.258664 19 C -0.033624 21 C 0.321116 23 O -0.265265 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.188994 2 C -0.188993 3 C -0.066529 4 C -0.066528 5 H 0.147450 6 H 0.147450 7 H 0.098174 8 H 0.098174 9 C -0.041898 10 H 0.050500 11 H 0.036084 12 C -0.041897 13 H 0.050500 14 H 0.036084 15 O -0.711023 16 C 1.114996 17 C -0.150688 18 O -0.809745 19 C -0.150688 20 H 0.116797 21 C 1.114996 22 H 0.116797 23 O -0.711023 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041543 2 C -0.041543 3 C 0.031645 4 C 0.031646 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.044686 10 H 0.000000 11 H 0.000000 12 C 0.044686 13 H 0.000000 14 H 0.000000 15 O -0.711023 16 C 1.114996 17 C -0.033891 18 O -0.809745 19 C -0.033891 20 H 0.000000 21 C 1.114996 22 H 0.000000 23 O -0.711023 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= 0.0000 Z= -1.9278 Tot= 6.1662 N-N= 4.686230490634D+02 E-N=-7.403611133218D+02 KE=-1.462054107063D+02 Exact polarizability: 98.587 0.000 121.594 0.849 0.000 82.628 Approx polarizability: 66.324 0.000 116.029 0.814 0.000 72.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.3743 -1.6984 -1.6038 -0.4924 -0.0104 0.4744 Low frequencies --- 1.2389 62.4225 111.7377 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5146037 23.5774362 8.9855066 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 -- -806.3743 62.4225 111.7377 Red. masses -- 6.7022 4.3327 6.8013 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5737 1.5333 3.4379 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 2 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 3 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 4 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 5 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 6 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 7 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 8 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 9 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 10 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 11 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 12 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 13 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 14 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 15 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 16 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 17 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 18 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 19 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 20 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 21 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 22 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 23 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 4 5 6 A A A Frequencies -- 113.6015 166.3798 188.0501 Red. masses -- 7.1837 15.5206 2.2253 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2325 0.9929 0.4173 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.04 0.05 0.00 0.01 0.02 -0.08 0.00 2 6 -0.07 0.08 -0.04 0.05 0.00 0.01 -0.02 -0.08 0.00 3 6 -0.11 0.07 -0.06 0.02 0.00 0.01 -0.09 -0.05 -0.03 4 6 0.11 0.07 0.06 0.02 0.00 0.01 0.09 -0.05 0.03 5 1 0.15 0.07 0.08 0.07 0.00 0.03 0.00 -0.09 -0.02 6 1 -0.15 0.07 -0.08 0.07 0.00 0.03 0.00 -0.09 0.02 7 1 -0.24 0.05 -0.13 0.01 0.00 0.01 -0.11 -0.05 0.03 8 1 0.24 0.05 0.13 0.01 0.00 0.01 0.11 -0.05 -0.03 9 6 0.02 0.14 -0.02 0.01 0.00 -0.02 0.13 0.01 0.12 10 1 0.07 0.16 -0.12 0.01 0.00 -0.04 0.11 0.24 0.37 11 1 -0.06 0.16 -0.02 -0.01 0.00 -0.02 0.38 -0.17 0.18 12 6 -0.02 0.14 0.02 0.01 0.00 -0.02 -0.13 0.01 -0.12 13 1 -0.07 0.16 0.12 0.01 0.00 -0.04 -0.11 0.24 -0.37 14 1 0.06 0.16 0.02 -0.01 0.00 -0.02 -0.38 -0.17 -0.18 15 8 -0.32 -0.02 -0.15 0.21 -0.01 0.36 -0.01 0.04 -0.01 16 6 -0.11 -0.08 -0.02 -0.07 0.00 -0.08 0.01 0.03 0.00 17 6 -0.02 -0.18 0.05 0.00 0.00 0.02 0.01 0.02 0.00 18 8 0.00 -0.01 0.00 -0.44 0.00 -0.64 0.00 0.03 0.00 19 6 0.02 -0.18 -0.05 0.00 0.00 0.02 -0.01 0.02 0.00 20 1 -0.02 -0.26 0.12 0.04 0.00 0.04 0.06 0.02 0.04 21 6 0.11 -0.08 0.02 -0.07 0.00 -0.08 -0.01 0.03 0.00 22 1 0.02 -0.26 -0.12 0.04 0.00 0.04 -0.06 0.02 -0.04 23 8 0.32 -0.02 0.15 0.21 0.01 0.36 0.01 0.04 0.01 7 8 9 A A A Frequencies -- 221.7774 241.4460 340.3410 Red. masses -- 4.0734 3.2216 3.0427 Frc consts -- 0.1180 0.1107 0.2077 IR Inten -- 4.6955 0.6167 0.4190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 2 6 -0.09 0.00 -0.17 0.12 0.02 0.08 0.15 0.00 0.05 3 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 4 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 -0.08 0.03 -0.07 5 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 6 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.00 0.14 7 1 0.14 0.00 -0.11 0.16 0.08 0.20 -0.21 -0.06 -0.15 8 1 0.14 0.00 -0.11 -0.16 0.08 -0.20 -0.21 0.06 -0.15 9 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 10 1 0.15 -0.01 0.22 -0.09 0.13 0.35 -0.03 0.00 0.33 11 1 0.36 0.00 0.06 0.28 -0.01 0.08 0.28 -0.01 0.11 12 6 0.22 0.00 0.07 -0.02 0.07 -0.06 0.07 0.00 0.11 13 1 0.15 0.01 0.22 0.09 0.13 -0.35 -0.03 0.00 0.33 14 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 15 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 16 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 17 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 18 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 19 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 20 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 21 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 22 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 -0.07 0.00 -0.13 23 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 10 11 12 A A A Frequencies -- 392.2923 447.5257 492.3723 Red. masses -- 10.8462 7.7057 2.1132 Frc consts -- 0.9834 0.9093 0.3018 IR Inten -- 18.4977 0.2210 0.3115 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 2 6 0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 3 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 0.09 0.03 0.06 4 6 -0.03 0.01 -0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 5 1 0.07 0.00 -0.01 0.10 -0.06 0.02 0.53 -0.06 0.26 6 1 0.07 0.00 -0.01 -0.10 -0.06 -0.02 -0.53 -0.06 -0.26 7 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 0.13 0.03 0.06 8 1 -0.10 0.02 -0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 9 6 0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 10 1 -0.01 0.00 0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 11 1 0.17 -0.01 0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 12 6 0.05 0.00 0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 13 1 -0.01 0.00 0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 14 1 0.17 0.01 0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 15 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 16 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 17 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 18 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 -0.01 0.00 19 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 20 1 -0.20 -0.01 0.11 0.09 -0.18 0.37 -0.03 0.05 -0.07 21 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 22 1 -0.20 0.01 0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 23 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6553 583.1998 600.5831 Red. masses -- 6.4142 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8651 0.8280 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 2 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 3 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 4 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 5 1 0.05 -0.02 0.12 0.09 0.04 -0.26 0.15 0.19 -0.01 6 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 0.15 -0.19 -0.01 7 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 8 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 9 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 10 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 -0.16 0.13 0.28 11 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 12 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 13 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 -0.16 -0.13 0.28 14 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 15 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 16 6 -0.23 0.13 0.04 -0.09 0.04 0.00 0.07 0.00 0.08 17 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 18 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 19 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 20 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 21 6 0.23 0.13 -0.04 0.09 0.04 0.00 0.07 0.00 0.08 22 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 0.06 0.00 0.06 23 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 677.8521 698.3413 732.3186 Red. masses -- 7.2713 12.1319 5.9004 Frc consts -- 1.9685 3.4859 1.8644 IR Inten -- 6.6276 1.3983 5.9364 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.00 0.00 -0.01 0.01 0.00 0.01 2 6 0.01 -0.01 -0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 3 6 0.03 0.11 0.02 0.00 0.02 0.00 -0.03 0.01 -0.02 4 6 0.03 -0.11 0.02 0.00 -0.02 0.00 0.03 0.01 0.02 5 1 0.02 0.06 0.00 0.01 0.01 0.00 0.02 0.01 0.01 6 1 0.02 -0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 7 1 0.21 0.15 0.18 0.00 0.02 0.02 0.15 0.05 0.12 8 1 0.21 -0.15 0.18 0.00 -0.02 0.02 -0.15 0.05 -0.12 9 6 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.02 10 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.02 0.02 0.01 11 1 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.03 12 6 -0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 13 1 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 14 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.03 15 8 0.05 -0.06 0.09 0.13 0.37 -0.06 -0.09 -0.10 -0.03 16 6 -0.26 -0.04 -0.36 -0.06 0.39 -0.06 0.09 -0.05 0.31 17 6 0.05 -0.03 0.11 0.11 0.03 -0.04 -0.22 0.17 -0.11 18 8 0.13 0.00 0.18 -0.33 0.00 0.26 0.00 -0.02 0.00 19 6 0.05 0.03 0.11 0.11 -0.03 -0.04 0.22 0.17 0.11 20 1 0.31 0.09 0.15 -0.01 -0.25 0.13 -0.41 0.19 -0.20 21 6 -0.26 0.04 -0.36 -0.06 -0.39 -0.06 -0.09 -0.05 -0.31 22 1 0.31 -0.09 0.15 -0.01 0.25 0.13 0.41 0.19 0.20 23 8 0.05 0.06 0.09 0.13 -0.37 -0.06 0.09 -0.10 0.03 19 20 21 A A A Frequencies -- 773.3488 800.3280 801.8218 Red. masses -- 6.3597 1.2579 1.1393 Frc consts -- 2.2410 0.4747 0.4316 IR Inten -- 2.2960 0.9259 62.5650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 2 6 0.00 0.03 0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 3 6 0.02 -0.02 0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 -0.02 -0.02 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 5 1 0.04 0.03 0.01 0.12 0.02 0.07 0.40 -0.06 0.22 6 1 -0.04 0.03 -0.01 0.12 -0.02 0.07 0.40 0.06 0.22 7 1 -0.13 -0.05 -0.12 0.06 0.05 0.03 0.39 0.08 0.27 8 1 0.13 -0.05 0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 9 6 -0.02 0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 10 1 -0.04 0.01 0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 11 1 0.03 0.00 0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 12 6 0.02 0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 13 1 0.04 0.01 -0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 14 1 -0.03 0.00 -0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 15 8 0.05 0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.25 0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 17 6 0.01 -0.27 -0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 18 8 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 19 6 -0.01 -0.27 0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 20 1 -0.19 -0.26 -0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 21 6 -0.25 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.19 -0.26 0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 23 8 -0.05 0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6786 895.8329 974.0055 Red. masses -- 1.5251 1.1396 1.5957 Frc consts -- 0.6953 0.5388 0.8919 IR Inten -- 1.6596 15.7487 0.1919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.08 0.05 0.01 0.04 0.10 0.04 -0.03 2 6 0.01 0.04 0.08 0.05 -0.01 0.04 -0.10 0.04 0.03 3 6 0.02 -0.08 0.02 0.02 0.02 0.01 -0.01 -0.08 -0.01 4 6 -0.02 -0.08 -0.02 0.02 -0.02 0.01 0.01 -0.08 0.01 5 1 0.17 0.01 0.01 -0.35 0.05 -0.18 -0.22 0.05 -0.21 6 1 -0.17 0.01 -0.01 -0.35 -0.05 -0.18 0.22 0.05 0.21 7 1 -0.45 -0.18 -0.37 0.21 0.06 0.19 0.32 -0.01 0.14 8 1 0.45 -0.18 0.37 0.21 -0.06 0.19 -0.32 -0.01 -0.14 9 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 -0.07 0.03 -0.01 10 1 -0.15 0.02 0.19 -0.01 0.11 0.09 -0.12 0.03 0.14 11 1 0.12 0.02 -0.01 0.06 -0.09 0.03 0.09 0.07 -0.02 12 6 0.07 0.02 0.01 -0.02 0.00 -0.01 0.07 0.03 0.01 13 1 0.15 0.02 -0.19 -0.01 -0.11 0.09 0.12 0.03 -0.14 14 1 -0.12 0.02 0.01 0.06 0.09 0.03 -0.09 0.07 0.02 15 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 17 6 -0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 -0.01 18 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 19 6 0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 0.01 20 1 0.02 0.06 0.00 -0.35 0.09 -0.31 0.30 -0.15 0.31 21 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 22 1 -0.02 0.06 0.00 -0.35 -0.09 -0.31 -0.30 -0.15 -0.31 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7590 982.9028 995.1562 Red. masses -- 1.3121 1.4263 1.8998 Frc consts -- 0.7436 0.8118 1.1085 IR Inten -- 1.7849 6.1681 0.0642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 2 6 -0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 3 6 0.06 0.04 0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 4 6 0.06 -0.04 0.05 0.02 -0.02 0.01 0.00 0.12 0.00 5 1 0.19 -0.01 0.14 0.49 -0.03 0.26 -0.10 -0.08 0.02 6 1 0.19 0.01 0.14 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 7 1 -0.38 -0.05 -0.23 0.20 0.03 0.14 -0.26 0.06 -0.14 8 1 -0.38 0.05 -0.23 -0.20 0.03 -0.14 0.26 0.06 0.14 9 6 0.01 -0.03 -0.03 0.02 0.01 0.01 0.00 -0.04 -0.08 10 1 0.07 0.16 0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 11 1 0.05 -0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 12 6 0.01 0.03 -0.03 -0.02 0.01 -0.01 0.00 -0.04 0.08 13 1 0.07 -0.16 0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 14 1 0.05 0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 15 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 17 6 0.01 0.00 0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.01 0.00 0.03 0.03 0.00 0.02 0.06 0.01 0.04 20 1 -0.24 0.18 -0.27 0.22 -0.11 0.22 0.33 -0.15 0.31 21 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 22 1 -0.24 -0.18 -0.27 -0.22 -0.11 -0.22 -0.33 -0.15 -0.31 23 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7397 1060.4008 1071.3747 Red. masses -- 2.1778 1.6520 1.9842 Frc consts -- 1.4383 1.0945 1.3419 IR Inten -- 1.7683 2.3210 7.1400 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 2 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 3 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 4 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 5 1 0.09 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 6 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 7 1 0.25 -0.09 -0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 8 1 0.25 0.09 -0.45 0.21 -0.01 0.08 0.04 -0.03 0.04 9 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 10 1 -0.08 0.17 0.08 0.11 -0.07 -0.20 0.09 0.00 -0.15 11 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 12 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 13 1 -0.08 -0.17 0.08 -0.11 -0.07 0.20 -0.09 0.00 0.15 14 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 15 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 16 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 17 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 18 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 19 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 20 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 21 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 22 1 -0.05 -0.20 -0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 23 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0655 1099.5467 1099.6999 Red. masses -- 1.5993 2.3313 1.7799 Frc consts -- 1.1279 1.6606 1.2682 IR Inten -- 5.1856 7.7836 13.9634 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 4 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 5 1 -0.02 0.03 0.01 0.00 0.01 0.01 -0.14 0.34 0.19 6 1 -0.02 -0.03 0.01 0.00 -0.01 0.01 0.14 0.34 -0.19 7 1 0.03 0.03 0.16 -0.03 0.00 0.05 -0.05 -0.11 -0.16 8 1 0.03 -0.03 0.16 -0.03 0.00 0.05 0.05 -0.11 0.16 9 6 0.03 -0.03 -0.02 0.01 -0.02 -0.01 0.10 0.01 -0.02 10 1 -0.05 -0.19 0.01 -0.01 -0.03 0.03 0.23 0.18 -0.22 11 1 0.06 0.05 -0.05 -0.01 -0.03 0.01 0.08 0.25 -0.10 12 6 0.03 0.03 -0.02 0.01 0.02 -0.01 -0.10 0.01 0.02 13 1 -0.05 0.19 0.01 -0.01 0.03 0.03 -0.23 0.18 0.22 14 1 0.06 -0.05 -0.05 -0.01 0.03 0.01 -0.08 0.25 0.10 15 8 0.02 0.05 -0.02 0.04 0.06 -0.02 0.00 0.02 0.00 16 6 0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 0.01 0.00 17 6 -0.11 0.03 0.06 -0.12 -0.01 0.10 -0.04 0.02 -0.01 18 8 0.03 0.00 -0.02 0.16 0.00 -0.10 0.00 -0.06 0.00 19 6 -0.11 -0.03 0.06 -0.12 0.01 0.10 0.04 0.02 0.01 20 1 0.27 0.55 -0.16 -0.43 -0.42 0.28 0.01 -0.12 0.14 21 6 0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 22 1 0.27 -0.55 -0.16 -0.43 0.42 0.28 -0.01 -0.12 -0.14 23 8 0.02 -0.05 -0.02 0.04 -0.06 -0.02 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1165.4639 1170.7363 1182.0130 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6772 1.5631 0.7488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 2 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 3 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 4 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 5 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 6 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 7 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 8 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 9 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 10 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 11 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 12 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 13 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 14 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 20 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5405 1204.1031 1208.9258 Red. masses -- 1.4138 1.1495 3.0676 Frc consts -- 1.2026 0.9819 2.6415 IR Inten -- 1.1212 33.1082 234.0063 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.03 -0.08 0.02 0.01 0.01 -0.02 0.02 0.00 0.00 4 6 0.03 0.08 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 5 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 6 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 7 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.18 0.00 -0.31 8 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.18 0.00 0.31 9 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 10 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 11 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 12 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 13 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 14 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 15 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 16 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 17 6 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 18 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 19 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 20 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 21 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 22 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4248 1306.5486 1335.6761 Red. masses -- 1.1164 2.8469 1.3215 Frc consts -- 1.0121 2.8634 1.3891 IR Inten -- 2.6938 10.9636 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 2 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 3 6 0.00 0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 0.06 4 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 5 1 -0.02 0.04 0.03 0.01 -0.08 -0.05 -0.07 0.39 0.22 6 1 -0.02 -0.04 0.03 -0.01 -0.08 0.05 0.07 0.39 -0.22 7 1 -0.17 0.01 0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 8 1 -0.17 -0.01 0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 9 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 10 1 0.19 0.35 -0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 11 1 0.25 0.39 -0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 12 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 13 1 0.19 -0.35 -0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 14 1 0.25 -0.39 -0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 15 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 17 6 -0.02 -0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 19 6 -0.02 0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 20 1 0.03 0.00 0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 21 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 22 1 0.03 0.00 0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 23 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4349 1391.4888 1403.8575 Red. masses -- 1.1131 8.0482 1.4331 Frc consts -- 1.2697 9.1814 1.6641 IR Inten -- 2.6337 207.6015 10.5631 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 2 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 3 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 4 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 5 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.00 6 1 -0.01 -0.04 0.03 0.00 0.01 0.01 0.01 -0.04 0.00 7 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 8 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 9 6 -0.03 0.05 0.02 0.02 0.00 -0.01 -0.08 -0.08 0.05 10 1 0.07 -0.25 -0.41 -0.02 0.08 0.14 0.11 -0.17 -0.42 11 1 0.44 -0.24 0.08 -0.15 0.06 -0.02 0.48 -0.12 0.03 12 6 0.03 0.05 -0.02 0.02 0.00 -0.01 -0.08 0.08 0.05 13 1 -0.07 -0.25 0.41 -0.02 -0.08 0.14 0.11 0.17 -0.42 14 1 -0.44 -0.24 -0.08 -0.15 -0.06 -0.02 0.48 0.12 0.03 15 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 17 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 18 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 19 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 20 1 -0.03 -0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 21 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 22 1 0.03 -0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2404 1441.4036 1480.0603 Red. masses -- 2.1025 2.3167 5.6591 Frc consts -- 2.4566 2.8359 7.3039 IR Inten -- 1.5203 3.1191 98.2200 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 2 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 3 6 -0.03 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 4 6 -0.03 -0.05 0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 5 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 6 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 7 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 8 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 9 6 0.03 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 10 1 -0.05 -0.34 -0.25 -0.17 -0.30 0.19 0.13 0.16 -0.09 11 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 12 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 13 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 0.13 -0.16 -0.09 14 1 0.21 0.37 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 16 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 20 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 21 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 22 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1544.9591 1672.5100 1695.3928 Red. masses -- 4.5390 9.5413 8.4344 Frc consts -- 6.3833 15.7251 14.2838 IR Inten -- 2.8008 13.5509 18.2354 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 2 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 3 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 4 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 5 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 6 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 7 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 8 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 9 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 10 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 11 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 12 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 13 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 14 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 15 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.01 0.00 18 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 20 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3517 2175.7818 2985.5547 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9182 5.7043 IR Inten -- 616.7939 199.7972 0.5080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 8 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 10 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 15 8 0.15 0.34 -0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 16 6 -0.27 -0.49 0.17 0.24 0.53 -0.15 0.00 0.00 0.00 17 6 0.03 0.04 -0.03 -0.06 0.01 0.04 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 6 -0.03 0.04 0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 20 1 0.00 -0.02 0.03 -0.02 0.07 0.03 0.00 0.00 0.00 21 6 0.27 -0.49 -0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 22 1 0.00 -0.02 -0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 23 8 -0.15 0.34 0.10 -0.14 0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0726 3078.3869 3079.2763 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2902 6.3384 2.0285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 10 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 -0.36 0.13 -0.18 11 1 0.00 0.14 0.36 0.04 0.19 0.55 0.04 0.18 0.53 12 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 13 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 0.36 0.13 0.18 14 1 0.00 -0.14 0.36 0.04 -0.19 0.55 -0.04 0.18 -0.53 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4663 3165.4336 3179.5165 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6833 10.5016 46.0280 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 2 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 3 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 4 6 -0.01 -0.05 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 5 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 -0.31 -0.35 0.51 6 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 0.31 -0.35 -0.51 7 1 -0.09 0.68 -0.07 -0.09 0.67 -0.07 0.02 -0.16 0.02 8 1 0.09 0.68 0.07 -0.09 -0.67 -0.07 -0.02 -0.16 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8867 3220.1780 3226.9887 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8720 52.8137 86.2506 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 6 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 7 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 8 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 20 1 -0.01 0.02 0.02 -0.28 0.42 0.50 -0.27 0.42 0.50 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.02 0.02 0.28 0.42 -0.50 -0.27 -0.42 0.50 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.839352103.166372772.43274 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 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) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85811 0.65096 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.1 (Joules/Mol) 116.08870 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.81 160.77 163.45 239.38 270.56 (Kelvin) 319.09 347.39 489.67 564.42 643.89 708.41 790.83 839.09 864.10 975.28 1004.76 1053.64 1112.68 1151.49 1153.64 1265.66 1288.90 1401.37 1411.09 1414.18 1431.81 1523.29 1525.68 1541.47 1574.11 1582.00 1582.22 1676.84 1684.43 1700.65 1728.75 1732.43 1739.37 1784.69 1879.83 1921.74 2001.96 2002.04 2019.84 2026.14 2073.86 2129.47 2222.85 2406.37 2439.29 3020.50 3130.46 4295.54 4327.94 4429.11 4430.39 4552.96 4554.35 4574.61 4589.53 4633.11 4642.91 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.504 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 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 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340044D-68 -68.468465 -157.654468 Total V=0 0.421740D+17 16.625044 38.280580 Vib (Bot) 0.351644D-82 -82.453896 -189.857113 Vib (Bot) 1 0.330720D+01 0.519460 1.196101 Vib (Bot) 2 0.183229D+01 0.262994 0.605565 Vib (Bot) 3 0.180150D+01 0.255633 0.588617 Vib (Bot) 4 0.121266D+01 0.083738 0.192814 Vib (Bot) 5 0.106504D+01 0.027368 0.063016 Vib (Bot) 6 0.891236D+00 -0.050007 -0.115146 Vib (Bot) 7 0.811574D+00 -0.090672 -0.208779 Vib (Bot) 8 0.545468D+00 -0.263231 -0.606112 Vib (Bot) 9 0.456894D+00 -0.340184 -0.783303 Vib (Bot) 10 0.383958D+00 -0.415716 -0.957222 Vib (Bot) 11 0.336051D+00 -0.473594 -1.090491 Vib (Bot) 12 0.285605D+00 -0.544234 -1.253144 Vib (Bot) 13 0.260449D+00 -0.584278 -1.345350 Vib (Bot) 14 0.248476D+00 -0.604716 -1.392411 Vib (V=0) 0.436127D+03 2.639613 6.077934 Vib (V=0) 1 0.384478D+01 0.584871 1.346716 Vib (V=0) 2 0.239928D+01 0.380082 0.875170 Vib (V=0) 3 0.236960D+01 0.374674 0.862719 Vib (V=0) 4 0.181169D+01 0.258085 0.594262 Vib (V=0) 5 0.167657D+01 0.224422 0.516750 Vib (V=0) 6 0.152191D+01 0.182389 0.419966 Vib (V=0) 7 0.145323D+01 0.162335 0.373791 Vib (V=0) 8 0.123996D+01 0.093406 0.215076 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113042D+01 0.053238 0.122585 Vib (V=0) 11 0.110244D+01 0.042354 0.097523 Vib (V=0) 12 0.107582D+01 0.031740 0.073085 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103542D+07 6.015115 13.850315 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001990 0.000000293 0.000002774 2 6 -0.000001999 -0.000000303 0.000002773 3 6 0.000002528 0.000003215 -0.000002853 4 6 0.000002501 -0.000003193 -0.000002837 5 1 0.000000144 -0.000000090 0.000000405 6 1 0.000000145 0.000000090 0.000000408 7 1 0.000000370 0.000000572 0.000000697 8 1 0.000000371 -0.000000572 0.000000697 9 6 0.000000936 -0.000000067 -0.000000061 10 1 0.000000076 -0.000000123 -0.000000148 11 1 -0.000000009 -0.000000018 -0.000000083 12 6 0.000000936 0.000000058 -0.000000045 13 1 0.000000079 0.000000122 -0.000000152 14 1 -0.000000012 0.000000018 -0.000000083 15 8 0.000000066 -0.000000076 0.000000200 16 6 -0.000000901 -0.000000346 -0.000000227 17 6 -0.000001045 -0.000005032 -0.000000306 18 8 -0.000000454 0.000000002 -0.000000245 19 6 -0.000001066 0.000005031 -0.000000311 20 1 0.000000088 0.000000021 -0.000000294 21 6 -0.000000916 0.000000332 -0.000000205 22 1 0.000000082 -0.000000018 -0.000000295 23 8 0.000000071 0.000000084 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005032 RMS 0.000001386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005062 RMS 0.000000752 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 --- -0.06634 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05169 Eigenvalues --- 0.05805 0.07199 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10412 0.11071 0.11131 0.11741 Eigenvalues --- 0.13289 0.14511 0.16723 0.17271 0.25172 Eigenvalues --- 0.30784 0.31501 0.31748 0.32144 0.33624 Eigenvalues --- 0.34563 0.35180 0.35263 0.35500 0.36199 Eigenvalues --- 0.37232 0.37826 0.38937 0.39522 0.40345 Eigenvalues --- 0.40585 0.44244 0.49746 0.53871 0.60801 Eigenvalues --- 0.67287 1.17462 1.183561000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R8 R11 R20 D77 D75 1 0.57040 0.57040 -0.14523 0.13514 -0.13514 R1 R4 R2 D12 D6 1 0.12683 -0.12594 -0.12594 0.11274 -0.11274 Angle between quadratic step and forces= 69.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64041 0.00000 0.00000 0.00000 0.00000 2.64040 R2 2.63248 0.00000 0.00000 0.00001 0.00001 2.63249 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.63248 0.00000 0.00000 0.00001 0.00001 2.63249 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R8 4.08631 0.00000 0.00000 0.00001 0.00001 4.08632 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R11 4.08631 0.00000 0.00000 0.00001 0.00001 4.08632 R12 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R13 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R14 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R15 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R16 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R17 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R18 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R19 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R20 2.66165 0.00001 0.00000 0.00001 0.00001 2.66166 R21 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R22 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R23 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R24 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A2 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A3 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A4 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A5 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A6 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A7 2.09392 0.00000 0.00000 -0.00001 -0.00001 2.09392 A8 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A9 1.68862 0.00000 0.00000 -0.00001 -0.00001 1.68861 A10 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A11 1.71108 0.00000 0.00000 0.00002 0.00002 1.71110 A12 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A13 2.09392 0.00000 0.00000 -0.00001 -0.00001 2.09392 A14 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A15 1.68862 0.00000 0.00000 -0.00001 -0.00001 1.68861 A16 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A17 1.71108 0.00000 0.00000 0.00002 0.00002 1.71110 A18 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A19 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A20 1.92131 0.00000 0.00000 0.00000 0.00000 1.92130 A21 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A22 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A23 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A24 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A25 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A26 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A27 1.92131 0.00000 0.00000 0.00000 0.00000 1.92130 A28 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A29 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A30 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A31 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A32 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A33 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A34 1.74569 0.00000 0.00000 0.00002 0.00002 1.74572 A35 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A36 1.54672 0.00000 0.00000 -0.00001 -0.00001 1.54671 A37 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A38 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A39 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20170 A40 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A41 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A42 1.74569 0.00000 0.00000 0.00003 0.00003 1.74572 A43 1.54672 0.00000 0.00000 -0.00001 -0.00001 1.54671 A44 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A45 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20170 A46 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A47 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A49 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.97272 0.00000 0.00000 0.00001 0.00001 2.97273 D3 -2.97272 0.00000 0.00000 -0.00001 -0.00001 -2.97273 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.95356 0.00000 0.00000 -0.00002 -0.00002 -2.95357 D6 0.58778 0.00000 0.00000 -0.00001 -0.00001 0.58778 D7 -1.14986 0.00000 0.00000 -0.00001 -0.00001 -1.14986 D8 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D9 -2.72339 0.00000 0.00000 0.00001 0.00001 -2.72339 D10 1.82216 0.00000 0.00000 0.00001 0.00001 1.82216 D11 2.95356 0.00000 0.00000 0.00002 0.00002 2.95357 D12 -0.58779 0.00000 0.00000 0.00001 0.00001 -0.58778 D13 1.14985 0.00000 0.00000 0.00001 0.00001 1.14986 D14 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D15 2.72339 0.00000 0.00000 0.00000 0.00000 2.72339 D16 -1.82216 0.00000 0.00000 -0.00001 -0.00001 -1.82216 D17 0.56221 0.00000 0.00000 -0.00001 -0.00001 0.56220 D18 -1.54483 0.00000 0.00000 -0.00001 -0.00001 -1.54484 D19 2.72215 0.00000 0.00000 -0.00001 -0.00001 2.72214 D20 -2.96478 0.00000 0.00000 -0.00002 -0.00002 -2.96480 D21 1.21137 0.00000 0.00000 -0.00002 -0.00002 1.21134 D22 -0.80484 0.00000 0.00000 -0.00002 -0.00002 -0.80486 D23 -1.19446 0.00000 0.00000 0.00000 0.00000 -1.19446 D24 2.98168 0.00000 0.00000 0.00000 0.00000 2.98168 D25 0.96548 0.00000 0.00000 0.00000 0.00000 0.96548 D26 -1.00402 0.00000 0.00000 0.00000 0.00000 -1.00402 D27 0.94298 0.00000 0.00000 0.00000 0.00000 0.94299 D28 3.05064 0.00000 0.00000 0.00001 0.00001 3.05064 D29 -3.12728 0.00000 0.00000 0.00000 0.00000 -3.12728 D30 -1.18028 0.00000 0.00000 0.00001 0.00001 -1.18027 D31 0.92738 0.00000 0.00000 0.00001 0.00001 0.92739 D32 1.10674 0.00000 0.00000 0.00000 0.00000 1.10674 D33 3.05374 0.00000 0.00000 0.00000 0.00000 3.05374 D34 -1.12179 0.00000 0.00000 0.00000 0.00000 -1.12178 D35 1.54483 0.00000 0.00000 0.00001 0.00001 1.54484 D36 -2.72215 0.00000 0.00000 0.00001 0.00001 -2.72214 D37 -0.56221 0.00000 0.00000 0.00001 0.00001 -0.56220 D38 -1.21136 0.00000 0.00000 0.00002 0.00002 -1.21134 D39 0.80484 0.00000 0.00000 0.00002 0.00002 0.80486 D40 2.96478 0.00000 0.00000 0.00002 0.00002 2.96480 D41 -2.98168 0.00000 0.00000 0.00000 0.00000 -2.98168 D42 -0.96548 0.00000 0.00000 0.00000 0.00000 -0.96548 D43 1.19446 0.00000 0.00000 0.00000 0.00000 1.19446 D44 -0.94298 0.00000 0.00000 -0.00001 -0.00001 -0.94299 D45 1.00402 0.00000 0.00000 0.00000 0.00000 1.00402 D46 -3.05064 0.00000 0.00000 -0.00001 -0.00001 -3.05064 D47 1.18028 0.00000 0.00000 -0.00001 -0.00001 1.18027 D48 3.12728 0.00000 0.00000 0.00000 0.00000 3.12728 D49 -0.92738 0.00000 0.00000 -0.00001 -0.00001 -0.92739 D50 -3.05374 0.00000 0.00000 0.00000 0.00000 -3.05374 D51 -1.10674 0.00000 0.00000 0.00000 0.00000 -1.10674 D52 1.12179 0.00000 0.00000 -0.00001 -0.00001 1.12178 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 D55 -2.16125 0.00000 0.00000 0.00000 0.00000 -2.16125 D56 -2.09103 0.00000 0.00000 0.00000 0.00000 -2.09103 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.03091 0.00000 0.00000 0.00000 0.00000 2.03091 D59 2.16125 0.00000 0.00000 0.00000 0.00000 2.16125 D60 -2.03091 0.00000 0.00000 0.00000 0.00000 -2.03091 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.20256 0.00000 0.00000 0.00002 0.00002 -1.20254 D63 3.12576 0.00000 0.00000 0.00001 0.00001 3.12578 D64 0.44406 0.00000 0.00000 0.00003 0.00003 0.44409 D65 1.94919 0.00000 0.00000 0.00002 0.00002 1.94921 D66 -0.00567 0.00000 0.00000 0.00001 0.00001 -0.00566 D67 -2.68737 0.00000 0.00000 0.00003 0.00003 -2.68735 D68 -3.12433 0.00000 0.00000 -0.00001 -0.00001 -3.12435 D69 0.00922 0.00000 0.00000 -0.00001 -0.00001 0.00921 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86263 0.00000 0.00000 -0.00003 -0.00003 -1.86265 D72 1.77229 0.00000 0.00000 -0.00001 -0.00001 1.77228 D73 1.86263 0.00000 0.00000 0.00003 0.00003 1.86265 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.64827 0.00000 0.00000 0.00002 0.00002 -2.64825 D76 -1.77229 0.00000 0.00000 0.00001 0.00001 -1.77228 D77 2.64827 0.00000 0.00000 -0.00002 -0.00002 2.64825 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -0.00922 0.00000 0.00000 0.00001 0.00001 -0.00921 D80 3.12433 0.00000 0.00000 0.00001 0.00001 3.12435 D81 -1.94919 0.00000 0.00000 -0.00002 -0.00002 -1.94921 D82 1.20256 0.00000 0.00000 -0.00002 -0.00002 1.20254 D83 0.00567 0.00000 0.00000 -0.00001 -0.00001 0.00566 D84 -3.12576 0.00000 0.00000 -0.00001 -0.00001 -3.12578 D85 2.68738 0.00000 0.00000 -0.00003 -0.00003 2.68735 D86 -0.44406 0.00000 0.00000 -0.00003 -0.00003 -0.44409 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000062 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-2.060190D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 -DE/DX = 0.0 ! ! R2 R(1,4) 1.393 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,3) 1.393 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R7 R(3,12) 1.4905 -DE/DX = 0.0 ! ! R8 R(3,19) 2.1624 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1024 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,17) 2.1624 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1261 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1224 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1261 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1224 -DE/DX = 0.0 ! ! R17 R(15,16) 1.2206 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4892 -DE/DX = 0.0 ! ! R19 R(16,18) 1.409 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4085 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0929 -DE/DX = 0.0 ! ! R22 R(18,21) 1.409 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4892 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0929 -DE/DX = 0.0 ! ! R25 R(21,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2163 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.3283 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.7316 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.2162 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.3283 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.7316 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.973 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.9215 -DE/DX = 0.0 ! ! A9 A(2,3,19) 96.7509 -DE/DX = 0.0 ! ! A10 A(7,3,12) 116.2571 -DE/DX = 0.0 ! ! A11 A(7,3,19) 98.0376 -DE/DX = 0.0 ! ! A12 A(12,3,19) 94.8358 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.973 -DE/DX = 0.0 ! ! A14 A(1,4,9) 119.9215 -DE/DX = 0.0 ! ! A15 A(1,4,17) 96.7508 -DE/DX = 0.0 ! ! A16 A(8,4,9) 116.2571 -DE/DX = 0.0 ! ! A17 A(8,4,17) 98.0376 -DE/DX = 0.0 ! ! A18 A(9,4,17) 94.8358 -DE/DX = 0.0 ! ! A19 A(4,9,10) 107.456 -DE/DX = 0.0 ! ! A20 A(4,9,11) 110.0827 -DE/DX = 0.0 ! ! A21 A(4,9,12) 113.5597 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4388 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.0781 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.9448 -DE/DX = 0.0 ! ! A25 A(3,12,9) 113.5597 -DE/DX = 0.0 ! ! A26 A(3,12,13) 107.456 -DE/DX = 0.0 ! ! A27 A(3,12,14) 110.0827 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.0781 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.9448 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.4388 -DE/DX = 0.0 ! ! A31 A(15,16,17) 134.7616 -DE/DX = 0.0 ! ! A32 A(15,16,18) 116.2184 -DE/DX = 0.0 ! ! A33 A(17,16,18) 109.0179 -DE/DX = 0.0 ! ! A34 A(4,17,16) 100.0208 -DE/DX = 0.0 ! ! A35 A(4,17,19) 107.577 -DE/DX = 0.0 ! ! A36 A(4,17,20) 88.6204 -DE/DX = 0.0 ! ! A37 A(16,17,19) 106.9986 -DE/DX = 0.0 ! ! A38 A(16,17,20) 120.5096 -DE/DX = 0.0 ! ! A39 A(19,17,20) 126.1488 -DE/DX = 0.0 ! ! A40 A(16,18,21) 107.9642 -DE/DX = 0.0 ! ! A41 A(3,19,17) 107.5771 -DE/DX = 0.0 ! ! A42 A(3,19,21) 100.0208 -DE/DX = 0.0 ! ! A43 A(3,19,22) 88.6204 -DE/DX = 0.0 ! ! A44 A(17,19,21) 106.9986 -DE/DX = 0.0 ! ! A45 A(17,19,22) 126.1488 -DE/DX = 0.0 ! ! A46 A(21,19,22) 120.5096 -DE/DX = 0.0 ! ! A47 A(18,21,19) 109.0179 -DE/DX = 0.0 ! ! A48 A(18,21,23) 116.2184 -DE/DX = 0.0 ! ! A49 A(19,21,23) 134.7616 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 170.3243 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -170.3243 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -169.2263 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 33.6776 -DE/DX = 0.0 ! ! D7 D(2,1,4,17) -65.8818 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 1.0573 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) -156.0388 -DE/DX = 0.0 ! ! D10 D(5,1,4,17) 104.4018 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 169.2263 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -33.6776 -DE/DX = 0.0 ! ! D13 D(1,2,3,19) 65.8818 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -1.0573 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) 156.0388 -DE/DX = 0.0 ! ! D16 D(6,2,3,19) -104.4018 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) 32.2124 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) -88.5123 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) 155.9679 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -169.8692 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) 69.4062 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) -46.1137 -DE/DX = 0.0 ! ! D23 D(19,3,12,9) -68.4374 -DE/DX = 0.0 ! ! D24 D(19,3,12,13) 170.8379 -DE/DX = 0.0 ! ! D25 D(19,3,12,14) 55.3181 -DE/DX = 0.0 ! ! D26 D(2,3,19,17) -57.526 -DE/DX = 0.0 ! ! D27 D(2,3,19,21) 54.0289 -DE/DX = 0.0 ! ! D28 D(2,3,19,22) 174.7888 -DE/DX = 0.0 ! ! D29 D(7,3,19,17) -179.1799 -DE/DX = 0.0 ! ! D30 D(7,3,19,21) -67.625 -DE/DX = 0.0 ! ! D31 D(7,3,19,22) 53.1349 -DE/DX = 0.0 ! ! D32 D(12,3,19,17) 63.4116 -DE/DX = 0.0 ! ! D33 D(12,3,19,21) 174.9665 -DE/DX = 0.0 ! ! D34 D(12,3,19,22) -64.2736 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 88.5124 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -155.9678 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) -32.2123 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -69.4061 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 46.1137 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 169.8692 -DE/DX = 0.0 ! ! D41 D(17,4,9,10) -170.8379 -DE/DX = 0.0 ! ! D42 D(17,4,9,11) -55.318 -DE/DX = 0.0 ! ! D43 D(17,4,9,12) 68.4374 -DE/DX = 0.0 ! ! D44 D(1,4,17,16) -54.0288 -DE/DX = 0.0 ! ! D45 D(1,4,17,19) 57.5261 -DE/DX = 0.0 ! ! D46 D(1,4,17,20) -174.7887 -DE/DX = 0.0 ! ! D47 D(8,4,17,16) 67.6251 -DE/DX = 0.0 ! ! D48 D(8,4,17,19) 179.1799 -DE/DX = 0.0 ! ! D49 D(8,4,17,20) -53.1348 -DE/DX = 0.0 ! ! D50 D(9,4,17,16) -174.9664 -DE/DX = 0.0 ! ! D51 D(9,4,17,19) -63.4115 -DE/DX = 0.0 ! ! D52 D(9,4,17,20) 64.2737 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) 119.8071 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) -123.8305 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -119.8071 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.3624 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 123.8304 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.3625 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D62 D(15,16,17,4) -68.9014 -DE/DX = 0.0 ! ! D63 D(15,16,17,19) 179.0931 -DE/DX = 0.0 ! ! D64 D(15,16,17,20) 25.4427 -DE/DX = 0.0 ! ! D65 D(18,16,17,4) 111.6806 -DE/DX = 0.0 ! ! D66 D(18,16,17,19) -0.3248 -DE/DX = 0.0 ! ! D67 D(18,16,17,20) -153.9752 -DE/DX = 0.0 ! ! D68 D(15,16,18,21) -179.0111 -DE/DX = 0.0 ! ! D69 D(17,16,18,21) 0.5282 -DE/DX = 0.0 ! ! D70 D(4,17,19,3) 0.0 -DE/DX = 0.0 ! ! D71 D(4,17,19,21) -106.7208 -DE/DX = 0.0 ! ! D72 D(4,17,19,22) 101.5448 -DE/DX = 0.0 ! ! D73 D(16,17,19,3) 106.7207 -DE/DX = 0.0 ! ! D74 D(16,17,19,21) 0.0 -DE/DX = 0.0 ! ! D75 D(16,17,19,22) -151.7344 -DE/DX = 0.0 ! ! D76 D(20,17,19,3) -101.5449 -DE/DX = 0.0 ! ! D77 D(20,17,19,21) 151.7344 -DE/DX = 0.0 ! ! D78 D(20,17,19,22) 0.0 -DE/DX = 0.0 ! ! D79 D(16,18,21,19) -0.5282 -DE/DX = 0.0 ! ! D80 D(16,18,21,23) 179.0111 -DE/DX = 0.0 ! ! D81 D(3,19,21,18) -111.6806 -DE/DX = 0.0 ! ! D82 D(3,19,21,23) 68.9015 -DE/DX = 0.0 ! ! D83 D(17,19,21,18) 0.3248 -DE/DX = 0.0 ! ! D84 D(17,19,21,23) -179.0931 -DE/DX = 0.0 ! ! D85 D(22,19,21,18) 153.9753 -DE/DX = 0.0 ! ! D86 D(22,19,21,23) -25.4427 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-29|Freq|RAM1|ZDO|C10H10O3|PA07|17-Dec-2009|0||#N Ge om=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Endo2Opt||0, 1|C,0.8338282603,-0.6986825488,1.4392007985|C,0.8338683517,0.698559628 1,1.4392179829|C,1.2996366165,1.3571943083,0.3035053739|C,1.2995586566 ,-1.3573160735,0.3034719874|H,0.3307539223,-1.254445614,2.2450746807|H ,0.3308258131,1.2543317545,2.2451054594|H,1.1503519132,2.4442149074,0. 1971577306|H,1.1502115343,-2.4443254822,0.1970976504|C,2.4038019849,-0 .7615653289,-0.5011456205|H,3.3751895939,-1.1296786014,-0.0663602054|H ,2.3623766431,-1.1444284932,-1.5554452531|C,2.403846067,0.7613999845,- 0.5011264716|H,3.3752546148,1.1294461053,-0.0663309805|H,2.3624437343, 1.1442920771,-1.5554164916|O,-1.9515411095,-2.2195333294,0.0404347102| 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 14:42:47 2009.