Entering Link 1 = C:\G09W\l1.exe PID= 4144. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 06-Dec-2013 ****************************************** %chk=C:\Users\Keir\Dropbox\Physical Computational\Diels Alder\MALEICENDOFREEZETS AM1.chk --------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq am1 geom=connectivity --------------------------------------------------------- 1/5=1,10=4,14=-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=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Maleic endo freeze AM1 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.28254 0.6971 -1.04141 C -1.31585 -1.36296 0.31575 C -1.31635 1.36287 0.31516 C 0.28268 -0.69727 -1.04128 H -0.17776 1.36004 -1.77724 H -0.17767 -1.36044 -1.77688 C -0.82145 -0.70501 1.42342 H -0.28324 -1.24906 2.21472 C -0.82157 0.7054 1.42311 H -0.28338 1.24992 2.21408 H -1.16698 2.44913 0.20022 H -1.16625 -2.44922 0.20098 C -2.40431 0.76088 -0.50482 H -2.35285 1.14358 -1.55879 H -3.38189 1.12765 -0.082 C -2.40386 -0.7616 -0.50468 H -2.35178 -1.14445 -1.55857 H -3.38143 -1.12883 -0.08222 C 1.46345 1.13907 -0.24619 O 1.94131 2.22045 0.05551 O 2.15034 0.00019 0.22003 C 1.46376 -1.13889 -0.24616 O 1.94197 -2.22013 0.0555 The following ModRedundant input section has been read: B 2 4 D B 1 3 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0922 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.4907 calculate D2E/DX2 analytically ! ! R5 R(2,4) 2.2 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.38 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.1025 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.4895 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.3801 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.1025 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.4894 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0922 calculate D2E/DX2 analytically ! ! R13 R(4,22) 1.4907 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.1008 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.4104 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.1008 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1225 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1265 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5225 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1225 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1265 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.2201 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4093 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.4093 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2201 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 107.6162 calculate D2E/DX2 analytically ! ! A2 A(3,1,5) 85.7242 calculate D2E/DX2 analytically ! ! A3 A(3,1,19) 99.0369 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 127.3809 calculate D2E/DX2 analytically ! ! A5 A(4,1,19) 107.2384 calculate D2E/DX2 analytically ! ! A6 A(5,1,19) 120.8843 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 120.3121 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 120.7538 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.0766 calculate D2E/DX2 analytically ! ! A10 A(1,3,9) 95.1813 calculate D2E/DX2 analytically ! ! A11 A(1,3,11) 97.7829 calculate D2E/DX2 analytically ! ! A12 A(1,3,13) 93.9615 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 120.299 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 120.7502 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 116.091 calculate D2E/DX2 analytically ! ! A16 A(1,4,6) 127.38 calculate D2E/DX2 analytically ! ! A17 A(1,4,22) 107.2406 calculate D2E/DX2 analytically ! ! A18 A(6,4,22) 120.8851 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 121.099 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 118.4624 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 119.6317 calculate D2E/DX2 analytically ! ! A22 A(3,9,7) 118.4643 calculate D2E/DX2 analytically ! ! A23 A(3,9,10) 121.0955 calculate D2E/DX2 analytically ! ! A24 A(7,9,10) 119.634 calculate D2E/DX2 analytically ! ! A25 A(3,13,14) 110.2207 calculate D2E/DX2 analytically ! ! A26 A(3,13,15) 107.1974 calculate D2E/DX2 analytically ! ! A27 A(3,13,16) 113.8231 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 106.3326 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 109.9388 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 109.0146 calculate D2E/DX2 analytically ! ! A31 A(2,16,13) 113.8288 calculate D2E/DX2 analytically ! ! A32 A(2,16,17) 110.2162 calculate D2E/DX2 analytically ! ! A33 A(2,16,18) 107.2004 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 109.9383 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 109.0125 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 106.3306 calculate D2E/DX2 analytically ! ! A37 A(1,19,20) 134.8224 calculate D2E/DX2 analytically ! ! A38 A(1,19,21) 108.843 calculate D2E/DX2 analytically ! ! A39 A(20,19,21) 116.3283 calculate D2E/DX2 analytically ! ! A40 A(19,21,22) 107.8346 calculate D2E/DX2 analytically ! ! A41 A(4,22,21) 108.843 calculate D2E/DX2 analytically ! ! A42 A(4,22,23) 134.8227 calculate D2E/DX2 analytically ! ! A43 A(21,22,23) 116.3281 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,9) 57.94 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,11) 179.5198 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,13) -63.4529 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,9) -174.1068 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,11) -52.5269 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,13) 64.5004 calculate D2E/DX2 analytically ! ! D7 D(19,1,3,9) -53.4884 calculate D2E/DX2 analytically ! ! D8 D(19,1,3,11) 68.0914 calculate D2E/DX2 analytically ! ! D9 D(19,1,3,13) -174.8812 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,6) 98.2746 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,22) -105.7361 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -0.0138 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,22) 155.9755 calculate D2E/DX2 analytically ! ! D14 D(19,1,4,6) -155.9973 calculate D2E/DX2 analytically ! ! D15 D(19,1,4,22) -0.008 calculate D2E/DX2 analytically ! ! D16 D(3,1,19,20) -69.3734 calculate D2E/DX2 analytically ! ! D17 D(3,1,19,21) 111.5986 calculate D2E/DX2 analytically ! ! D18 D(4,1,19,20) 178.8984 calculate D2E/DX2 analytically ! ! D19 D(4,1,19,21) -0.1296 calculate D2E/DX2 analytically ! ! D20 D(5,1,19,20) 21.0367 calculate D2E/DX2 analytically ! ! D21 D(5,1,19,21) -157.9913 calculate D2E/DX2 analytically ! ! D22 D(12,2,7,8) -0.7843 calculate D2E/DX2 analytically ! ! D23 D(12,2,7,9) 168.89 calculate D2E/DX2 analytically ! ! D24 D(16,2,7,8) 159.3314 calculate D2E/DX2 analytically ! ! D25 D(16,2,7,9) -30.9943 calculate D2E/DX2 analytically ! ! D26 D(7,2,16,13) 29.6475 calculate D2E/DX2 analytically ! ! D27 D(7,2,16,17) 153.6962 calculate D2E/DX2 analytically ! ! D28 D(7,2,16,18) -90.9845 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,13) -169.4332 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,17) -45.3845 calculate D2E/DX2 analytically ! ! D31 D(12,2,16,18) 69.9348 calculate D2E/DX2 analytically ! ! D32 D(1,3,9,7) -66.7509 calculate D2E/DX2 analytically ! ! D33 D(1,3,9,10) 102.928 calculate D2E/DX2 analytically ! ! D34 D(11,3,9,7) -168.9009 calculate D2E/DX2 analytically ! ! D35 D(11,3,9,10) 0.778 calculate D2E/DX2 analytically ! ! D36 D(13,3,9,7) 30.9884 calculate D2E/DX2 analytically ! ! D37 D(13,3,9,10) -159.3327 calculate D2E/DX2 analytically ! ! D38 D(1,3,13,14) -55.2933 calculate D2E/DX2 analytically ! ! D39 D(1,3,13,15) -170.6156 calculate D2E/DX2 analytically ! ! D40 D(1,3,13,16) 68.7553 calculate D2E/DX2 analytically ! ! D41 D(9,3,13,14) -153.7194 calculate D2E/DX2 analytically ! ! D42 D(9,3,13,15) 90.9583 calculate D2E/DX2 analytically ! ! D43 D(9,3,13,16) -29.6708 calculate D2E/DX2 analytically ! ! D44 D(11,3,13,14) 45.3712 calculate D2E/DX2 analytically ! ! D45 D(11,3,13,15) -69.9511 calculate D2E/DX2 analytically ! ! D46 D(11,3,13,16) 169.4198 calculate D2E/DX2 analytically ! ! D47 D(1,4,22,21) 0.143 calculate D2E/DX2 analytically ! ! D48 D(1,4,22,23) -178.8845 calculate D2E/DX2 analytically ! ! D49 D(6,4,22,21) 158.0096 calculate D2E/DX2 analytically ! ! D50 D(6,4,22,23) -21.018 calculate D2E/DX2 analytically ! ! D51 D(2,7,9,3) 0.0111 calculate D2E/DX2 analytically ! ! D52 D(2,7,9,10) -169.8225 calculate D2E/DX2 analytically ! ! D53 D(8,7,9,3) 169.8408 calculate D2E/DX2 analytically ! ! D54 D(8,7,9,10) 0.0072 calculate D2E/DX2 analytically ! ! D55 D(3,13,16,2) 0.0193 calculate D2E/DX2 analytically ! ! D56 D(3,13,16,17) -124.1792 calculate D2E/DX2 analytically ! ! D57 D(3,13,16,18) 119.6301 calculate D2E/DX2 analytically ! ! D58 D(14,13,16,2) 124.2201 calculate D2E/DX2 analytically ! ! D59 D(14,13,16,17) 0.0215 calculate D2E/DX2 analytically ! ! D60 D(14,13,16,18) -116.1692 calculate D2E/DX2 analytically ! ! D61 D(15,13,16,2) -119.5854 calculate D2E/DX2 analytically ! ! D62 D(15,13,16,17) 116.2161 calculate D2E/DX2 analytically ! ! D63 D(15,13,16,18) 0.0254 calculate D2E/DX2 analytically ! ! D64 D(1,19,21,22) 0.2186 calculate D2E/DX2 analytically ! ! D65 D(20,19,21,22) -179.0121 calculate D2E/DX2 analytically ! ! D66 D(19,21,22,4) -0.2235 calculate D2E/DX2 analytically ! ! D67 D(19,21,22,23) 179.0069 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 0.282541 0.697097 -1.041414 2 6 0 -1.315855 -1.362959 0.315753 3 6 0 -1.316352 1.362873 0.315156 4 6 0 0.282684 -0.697267 -1.041277 5 1 0 -0.177764 1.360042 -1.777244 6 1 0 -0.177673 -1.360444 -1.776880 7 6 0 -0.821449 -0.705010 1.423423 8 1 0 -0.283242 -1.249060 2.214722 9 6 0 -0.821574 0.705395 1.423111 10 1 0 -0.283381 1.249923 2.214077 11 1 0 -1.166982 2.449127 0.200219 12 1 0 -1.166253 -2.449216 0.200984 13 6 0 -2.404306 0.760879 -0.504818 14 1 0 -2.352845 1.143582 -1.558788 15 1 0 -3.381892 1.127651 -0.081998 16 6 0 -2.403861 -0.761600 -0.504680 17 1 0 -2.351781 -1.144455 -1.558567 18 1 0 -3.381432 -1.128826 -0.082221 19 6 0 1.463453 1.139070 -0.246194 20 8 0 1.941314 2.220453 0.055507 21 8 0 2.150341 0.000192 0.220031 22 6 0 1.463760 -1.138888 -0.246158 23 8 0 1.941970 -2.220127 0.055497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.939491 0.000000 3 C 2.200000 2.725832 0.000000 4 C 1.394364 2.200000 2.939558 0.000000 5 H 1.092165 3.618097 2.382128 2.232976 0.000000 6 H 2.232976 2.382137 3.617963 1.092174 2.720486 7 C 3.043045 1.379952 2.397775 2.700725 3.863036 8 H 3.835369 2.164565 3.390849 3.350563 4.770150 9 C 2.700560 2.397633 1.380089 3.043034 3.329464 10 H 3.350240 3.390691 2.164645 3.835271 3.994237 11 H 2.590826 3.816741 1.102483 3.680032 2.464755 12 H 3.679924 1.102500 3.816750 2.590743 4.404650 13 C 2.740648 2.523638 1.489429 3.103851 2.633544 14 H 2.722552 3.297272 2.152690 3.256157 2.196715 15 H 3.812339 3.260345 2.116486 4.204718 3.632396 16 C 3.103649 1.489464 2.523527 2.740365 3.328106 17 H 3.255521 2.152664 3.296914 2.721759 3.323654 18 H 4.204610 2.116556 3.260526 3.812056 4.396710 19 C 1.490727 3.781598 2.844736 2.323468 2.255336 20 O 2.505070 4.849507 3.378646 3.530875 2.930832 21 O 2.359151 3.725836 3.726112 2.359129 3.355350 22 C 2.323478 2.844681 3.781918 1.490699 3.359089 23 O 3.530880 3.378741 4.849946 2.505044 4.546408 6 7 8 9 10 6 H 0.000000 7 C 3.329561 0.000000 8 H 3.994550 1.100822 0.000000 9 C 3.862932 1.410406 2.176314 0.000000 10 H 4.770002 2.176330 2.498983 1.100813 0.000000 11 H 4.404597 3.400618 4.302999 2.157631 2.504888 12 H 2.464682 2.157661 2.505040 3.400583 4.302979 13 C 3.328069 2.893507 3.991824 2.495001 3.482797 14 H 3.324016 3.828323 4.924162 3.380610 4.304474 15 H 4.396619 3.490102 4.530486 2.999813 3.858455 16 C 2.633063 2.494958 3.482785 2.893456 3.991779 17 H 2.195691 3.380428 4.304359 3.828039 4.923836 18 H 3.631747 3.000017 3.858651 3.490454 4.530933 19 C 3.359146 3.377726 3.848404 2.862867 3.019380 20 O 4.546489 4.249987 4.652781 3.435010 3.248172 21 O 3.355388 3.282834 3.385520 3.282833 3.385417 22 C 2.255327 2.863203 3.019948 3.377957 3.848594 23 O 2.930792 3.435591 3.249122 4.250438 4.653268 11 12 13 14 15 11 H 0.000000 12 H 4.898342 0.000000 13 C 2.208671 3.512213 0.000000 14 H 2.490948 4.172888 1.122481 0.000000 15 H 2.594565 4.217003 1.126487 1.800028 0.000000 16 C 3.512195 2.208548 1.522479 2.177949 2.168979 17 H 4.172637 2.490762 2.177945 2.288037 2.898939 18 H 4.217263 2.594350 2.168951 2.898634 2.256477 19 C 2.972327 4.471142 3.894801 4.035723 4.848140 20 O 3.120054 5.611055 4.618304 4.712261 5.435958 21 O 4.123386 4.123075 4.674276 4.974960 5.654024 22 C 4.471455 2.972181 4.317170 4.636717 5.352055 23 O 5.611458 3.120047 5.300044 5.689103 6.290471 16 17 18 19 20 16 C 0.000000 17 H 1.122483 0.000000 18 H 1.126486 1.800006 0.000000 19 C 4.316883 4.636035 5.351930 0.000000 20 O 5.299716 5.688453 6.290331 1.220149 0.000000 21 O 4.674001 4.974206 5.653897 1.409334 2.236140 22 C 3.894570 4.034948 4.847975 2.277958 3.406498 23 O 4.618154 4.711535 5.435854 3.406494 4.440580 21 22 23 21 O 0.000000 22 C 1.409336 0.000000 23 O 2.236137 1.220147 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 0.282541 0.697097 -1.041414 2 6 0 -1.315855 -1.362959 0.315753 3 6 0 -1.316352 1.362873 0.315156 4 6 0 0.282684 -0.697267 -1.041277 5 1 0 -0.177764 1.360042 -1.777244 6 1 0 -0.177673 -1.360444 -1.776880 7 6 0 -0.821449 -0.705010 1.423423 8 1 0 -0.283242 -1.249060 2.214722 9 6 0 -0.821574 0.705395 1.423111 10 1 0 -0.283381 1.249923 2.214077 11 1 0 -1.166982 2.449127 0.200219 12 1 0 -1.166253 -2.449216 0.200984 13 6 0 -2.404306 0.760879 -0.504818 14 1 0 -2.352845 1.143582 -1.558788 15 1 0 -3.381892 1.127651 -0.081998 16 6 0 -2.403861 -0.761600 -0.504680 17 1 0 -2.351781 -1.144455 -1.558567 18 1 0 -3.381432 -1.128826 -0.082221 19 6 0 1.463453 1.139070 -0.246194 20 8 0 1.941314 2.220453 0.055507 21 8 0 2.150341 0.000192 0.220031 22 6 0 1.463760 -1.138888 -0.246158 23 8 0 1.941970 -2.220127 0.055497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582316 0.8608965 0.6516229 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 468.8734225351 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) = -0.523880618884E-01 A.U. after 16 cycles Convg = 0.9120D-08 -V/T = 0.9989 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 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= 69 RMS=1.28D-02 Max=9.72D-02 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.61D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.05D-04 Max=6.90D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.87D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.49D-05 Max=3.50D-04 LinEq1: Iter= 5 NonCon= 39 RMS=5.31D-06 Max=6.72D-05 LinEq1: Iter= 6 NonCon= 7 RMS=1.18D-06 Max=1.90D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.33D-07 Max=3.11D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. 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 -- -1.55513 -1.45832 -1.44323 -1.36893 -1.23476 Alpha occ. eigenvalues -- -1.19128 -1.18538 -0.97058 -0.89562 -0.86705 Alpha occ. eigenvalues -- -0.83317 -0.81401 -0.68210 -0.66109 -0.64648 Alpha occ. eigenvalues -- -0.64451 -0.63031 -0.60005 -0.58857 -0.57214 Alpha occ. eigenvalues -- -0.55345 -0.54821 -0.54309 -0.53068 -0.52258 Alpha occ. eigenvalues -- -0.47831 -0.47233 -0.45793 -0.45413 -0.44483 Alpha occ. eigenvalues -- -0.43101 -0.42483 -0.37134 -0.34393 Alpha virt. eigenvalues -- -0.03720 -0.01908 0.03059 0.05418 0.06701 Alpha virt. eigenvalues -- 0.06767 0.09045 0.10408 0.11489 0.11690 Alpha virt. eigenvalues -- 0.11832 0.12961 0.13628 0.13844 0.14088 Alpha virt. eigenvalues -- 0.14371 0.14589 0.15079 0.15319 0.15493 Alpha virt. eigenvalues -- 0.16057 0.16379 0.17802 0.18487 0.19345 Alpha virt. eigenvalues -- 0.19599 0.22728 0.23052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.198765 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.099763 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.099763 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.198820 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.822572 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822575 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 C 4.149964 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847828 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149971 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847822 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861443 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861445 13 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.138260 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.911486 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900395 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.138270 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.911503 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900403 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678404 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.261962 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258235 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678392 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.261959 Mulliken atomic charges: 1 1 C -0.198765 2 C -0.099763 3 C -0.099763 4 C -0.198820 5 H 0.177428 6 H 0.177425 7 C -0.149964 8 H 0.152172 9 C -0.149971 10 H 0.152178 11 H 0.138557 12 H 0.138555 13 C -0.138260 14 H 0.088514 15 H 0.099605 16 C -0.138270 17 H 0.088497 18 H 0.099597 19 C 0.321596 20 O -0.261962 21 O -0.258235 22 C 0.321608 23 O -0.261959 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021337 2 C 0.038792 3 C 0.038794 4 C -0.021395 7 C 0.002208 9 C 0.002207 13 C 0.049859 16 C 0.049825 19 C 0.321596 20 O -0.261962 21 O -0.258235 22 C 0.321608 23 O -0.261959 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.198765 2 C -0.099763 3 C -0.099763 4 C -0.198820 5 H 0.177428 6 H 0.177425 7 C -0.149964 8 H 0.152172 9 C -0.149971 10 H 0.152178 11 H 0.138557 12 H 0.138555 13 C -0.138260 14 H 0.088514 15 H 0.099605 16 C -0.138270 17 H 0.088497 18 H 0.099597 19 C 0.321596 20 O -0.261962 21 O -0.258235 22 C 0.321608 23 O -0.261959 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021337 2 C 0.038792 3 C 0.038794 4 C -0.021395 5 H 0.000000 6 H 0.000000 7 C 0.002208 8 H 0.000000 9 C 0.002207 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.049859 14 H 0.000000 15 H 0.000000 16 C 0.049825 17 H 0.000000 18 H 0.000000 19 C 0.321596 20 O -0.261962 21 O -0.258235 22 C 0.321608 23 O -0.261959 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6442 Y= -0.0003 Z= -2.0378 Tot= 6.0008 N-N= 4.688734225351D+02 E-N=-8.398852264514D+02 KE=-4.712765851787D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 62.475 -0.012 116.970 4.318 0.001 70.710 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008196005 -0.003283904 -0.006957171 2 6 -0.008215990 -0.003403859 0.006981759 3 6 -0.008126810 0.003324974 0.007127655 4 6 0.008187595 0.003285980 -0.006977594 5 1 -0.000008697 0.000012370 0.000001498 6 1 0.000004645 -0.000009594 -0.000000330 7 6 0.000006856 0.000055124 -0.000021584 8 1 0.000002000 0.000001002 0.000000604 9 6 -0.000061297 0.000021024 -0.000126371 10 1 0.000000995 0.000000167 0.000002692 11 1 0.000001581 0.000006271 -0.000024524 12 1 0.000007850 -0.000001210 -0.000005150 13 6 0.000008088 -0.000023387 -0.000002941 14 1 -0.000000510 0.000006329 -0.000003894 15 1 -0.000011457 -0.000001947 -0.000001112 16 6 -0.000007313 0.000016161 -0.000007089 17 1 -0.000007389 -0.000005155 -0.000006597 18 1 -0.000007445 0.000000150 0.000003453 19 6 0.000036506 0.000025150 0.000005521 20 8 -0.000009399 0.000000442 -0.000005432 21 8 -0.000025374 0.000003573 0.000003072 22 6 0.000036987 -0.000024454 0.000016733 23 8 -0.000007427 -0.000005207 -0.000003197 ------------------------------------------------------------------- Cartesian Forces: Max 0.008215990 RMS 0.002715097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011446063 RMS 0.001372900 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. ITU= 0 Eigenvalues --- -0.04025 0.00134 0.00690 0.00901 0.01131 Eigenvalues --- 0.01232 0.01295 0.01446 0.01962 0.02117 Eigenvalues --- 0.02497 0.02751 0.03332 0.03617 0.03697 Eigenvalues --- 0.03866 0.03929 0.04238 0.04606 0.04824 Eigenvalues --- 0.05403 0.05933 0.06779 0.07685 0.08005 Eigenvalues --- 0.08402 0.08743 0.09454 0.10253 0.10956 Eigenvalues --- 0.11169 0.11324 0.12576 0.14589 0.16665 Eigenvalues --- 0.17157 0.18680 0.19324 0.26182 0.29234 Eigenvalues --- 0.31532 0.31635 0.32262 0.32730 0.33542 Eigenvalues --- 0.35303 0.35421 0.35810 0.35950 0.36532 Eigenvalues --- 0.37601 0.38885 0.40349 0.41862 0.42551 Eigenvalues --- 0.45513 0.47464 0.50780 0.62052 0.68314 Eigenvalues --- 0.73021 1.17566 1.18667 Eigenvectors required to have negative eigenvalues: R1 R5 D13 D14 D21 1 -0.54905 -0.53487 -0.17797 0.16682 0.14580 D20 D10 D25 D49 D50 1 0.14447 0.13954 -0.13847 -0.13756 -0.13651 RFO step: Lambda0=3.426857832D-03 Lambda=-1.41557445D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02197291 RMS(Int)= 0.00071610 Iteration 2 RMS(Cart)= 0.00073037 RMS(Int)= 0.00037314 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00037314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01145 0.00000 -0.08917 -0.08914 4.06826 R2 2.63497 0.00009 0.00000 0.02771 0.02807 2.66304 R3 2.06389 0.00001 0.00000 0.00159 0.00159 2.06548 R4 2.81707 0.00002 0.00000 -0.00329 -0.00319 2.81387 R5 4.15740 0.01109 0.00000 -0.08889 -0.08892 4.06847 R6 2.60773 -0.00001 0.00000 0.02573 0.02573 2.63346 R7 2.08342 0.00000 0.00000 -0.00020 -0.00020 2.08323 R8 2.81468 0.00000 0.00000 0.00228 0.00225 2.81693 R9 2.60799 -0.00013 0.00000 0.02548 0.02552 2.63351 R10 2.08339 0.00001 0.00000 -0.00017 -0.00017 2.08322 R11 2.81461 0.00005 0.00000 0.00242 0.00243 2.81704 R12 2.06391 0.00000 0.00000 0.00155 0.00155 2.06546 R13 2.81701 0.00002 0.00000 -0.00339 -0.00327 2.81374 R14 2.08025 0.00000 0.00000 -0.00033 -0.00033 2.07993 R15 2.66528 -0.00002 0.00000 -0.02684 -0.02681 2.63847 R16 2.08023 0.00000 0.00000 -0.00031 -0.00031 2.07993 R17 2.12118 0.00001 0.00000 -0.00016 -0.00016 2.12102 R18 2.12875 0.00001 0.00000 -0.00078 -0.00078 2.12797 R19 2.87707 0.00000 0.00000 0.00098 0.00096 2.87803 R20 2.12119 0.00001 0.00000 -0.00018 -0.00018 2.12100 R21 2.12875 0.00001 0.00000 -0.00076 -0.00076 2.12799 R22 2.30575 0.00000 0.00000 0.00093 0.00093 2.30668 R23 2.66326 0.00001 0.00000 -0.00069 -0.00099 2.66227 R24 2.66326 0.00000 0.00000 -0.00065 -0.00094 2.66232 R25 2.30574 0.00000 0.00000 0.00093 0.00093 2.30668 A1 1.87826 0.00020 0.00000 -0.00026 -0.00008 1.87818 A2 1.49617 -0.00007 0.00000 0.05865 0.05901 1.55518 A3 1.72852 -0.00008 0.00000 0.01771 0.01757 1.74609 A4 2.22322 0.00000 0.00000 -0.02282 -0.02418 2.19904 A5 1.87166 -0.00003 0.00000 -0.00440 -0.00459 1.86707 A6 2.10983 0.00001 0.00000 -0.00652 -0.00861 2.10121 A7 2.09984 0.00001 0.00000 -0.00613 -0.00650 2.09334 A8 2.10755 -0.00002 0.00000 -0.01590 -0.01683 2.09072 A9 2.02592 0.00001 0.00000 0.00368 0.00318 2.02910 A10 1.66123 0.00009 0.00000 0.03357 0.03385 1.69507 A11 1.70663 -0.00018 0.00000 0.00328 0.00319 1.70982 A12 1.63994 0.00014 0.00000 0.01688 0.01721 1.65714 A13 2.09961 0.00003 0.00000 -0.00580 -0.00625 2.09336 A14 2.10749 -0.00006 0.00000 -0.01574 -0.01671 2.09078 A15 2.02617 0.00001 0.00000 0.00321 0.00284 2.02901 A16 2.22320 0.00001 0.00000 -0.02294 -0.02440 2.19880 A17 1.87170 0.00001 0.00000 -0.00422 -0.00447 1.86723 A18 2.10984 -0.00001 0.00000 -0.00628 -0.00824 2.10160 A19 2.11358 0.00000 0.00000 -0.00690 -0.00671 2.10687 A20 2.06756 0.00002 0.00000 -0.00533 -0.00573 2.06183 A21 2.08797 -0.00001 0.00000 0.01296 0.01316 2.10112 A22 2.06759 0.00005 0.00000 -0.00541 -0.00577 2.06183 A23 2.11352 -0.00003 0.00000 -0.00685 -0.00668 2.10684 A24 2.08801 -0.00001 0.00000 0.01294 0.01312 2.10112 A25 1.92371 -0.00003 0.00000 -0.00219 -0.00210 1.92161 A26 1.87095 0.00001 0.00000 0.00464 0.00474 1.87569 A27 1.98659 0.00005 0.00000 -0.00565 -0.00599 1.98059 A28 1.85585 0.00001 0.00000 0.00215 0.00210 1.85796 A29 1.91879 0.00004 0.00000 0.00047 0.00063 1.91942 A30 1.90266 -0.00007 0.00000 0.00126 0.00129 1.90396 A31 1.98669 -0.00002 0.00000 -0.00597 -0.00637 1.98032 A32 1.92364 0.00002 0.00000 -0.00190 -0.00179 1.92184 A33 1.87100 -0.00001 0.00000 0.00455 0.00468 1.87568 A34 1.91878 0.00002 0.00000 0.00052 0.00069 1.91947 A35 1.90263 -0.00001 0.00000 0.00135 0.00138 1.90401 A36 1.85582 0.00000 0.00000 0.00214 0.00209 1.85791 A37 2.35310 -0.00001 0.00000 -0.00104 -0.00118 2.35192 A38 1.89967 0.00001 0.00000 0.00319 0.00345 1.90312 A39 2.03031 0.00001 0.00000 -0.00207 -0.00221 2.02811 A40 1.88207 0.00003 0.00000 0.00230 0.00214 1.88421 A41 1.89967 -0.00001 0.00000 0.00311 0.00340 1.90306 A42 2.35310 0.00000 0.00000 -0.00097 -0.00112 2.35198 A43 2.03031 0.00002 0.00000 -0.00205 -0.00220 2.02810 D1 1.01124 -0.00002 0.00000 -0.00724 -0.00723 1.00401 D2 3.13321 0.00000 0.00000 -0.00532 -0.00526 3.12795 D3 -1.10746 0.00001 0.00000 0.00162 0.00152 -1.10595 D4 -3.03874 -0.00002 0.00000 -0.01128 -0.01138 -3.05012 D5 -0.91677 0.00000 0.00000 -0.00936 -0.00941 -0.92618 D6 1.12574 0.00001 0.00000 -0.00241 -0.00263 1.12311 D7 -0.93355 -0.00002 0.00000 -0.00951 -0.00935 -0.94290 D8 1.18842 0.00000 0.00000 -0.00759 -0.00738 1.18104 D9 -3.05225 0.00001 0.00000 -0.00064 -0.00060 -3.05285 D10 1.71521 0.00003 0.00000 0.06703 0.06649 1.78170 D11 -1.84544 0.00006 0.00000 -0.01812 -0.01797 -1.86341 D12 -0.00024 -0.00004 0.00000 -0.00094 -0.00078 -0.00103 D13 2.72229 -0.00001 0.00000 -0.08609 -0.08524 2.63704 D14 -2.72267 0.00002 0.00000 0.08504 0.08433 -2.63833 D15 -0.00014 0.00004 0.00000 -0.00011 -0.00012 -0.00026 D16 -1.21079 0.00012 0.00000 0.00723 0.00731 -1.20349 D17 1.94776 0.00013 0.00000 0.00075 0.00083 1.94860 D18 3.12237 -0.00006 0.00000 0.00177 0.00178 3.12414 D19 -0.00226 -0.00005 0.00000 -0.00471 -0.00470 -0.00696 D20 0.36716 -0.00001 0.00000 0.08579 0.08574 0.45290 D21 -2.75747 0.00000 0.00000 0.07931 0.07926 -2.67821 D22 -0.01369 -0.00003 0.00000 -0.00214 -0.00228 -0.01597 D23 2.94769 0.00002 0.00000 0.00385 0.00364 2.95133 D24 2.78086 0.00000 0.00000 -0.06317 -0.06300 2.71786 D25 -0.54095 0.00004 0.00000 -0.05718 -0.05708 -0.59804 D26 0.51745 -0.00005 0.00000 0.05522 0.05507 0.57251 D27 2.68250 -0.00002 0.00000 0.04998 0.04990 2.73240 D28 -1.58798 -0.00002 0.00000 0.05406 0.05404 -1.53394 D29 -2.95717 -0.00002 0.00000 -0.00501 -0.00515 -2.96232 D30 -0.79211 0.00001 0.00000 -0.01025 -0.01032 -0.80243 D31 1.22059 0.00001 0.00000 -0.00617 -0.00618 1.21442 D32 -1.16502 -0.00021 0.00000 0.01920 0.01929 -1.14573 D33 1.79643 -0.00016 0.00000 0.02489 0.02494 1.82138 D34 -2.94788 -0.00006 0.00000 -0.00412 -0.00393 -2.95181 D35 0.01358 -0.00001 0.00000 0.00158 0.00172 0.01530 D36 0.54085 0.00000 0.00000 0.05690 0.05674 0.59759 D37 -2.78088 0.00005 0.00000 0.06259 0.06239 -2.71849 D38 -0.96505 0.00012 0.00000 -0.00079 -0.00084 -0.96589 D39 -2.97780 0.00013 0.00000 -0.00477 -0.00487 -2.98268 D40 1.20001 0.00019 0.00000 -0.00608 -0.00606 1.19395 D41 -2.68291 -0.00006 0.00000 -0.04804 -0.04793 -2.73084 D42 1.58752 -0.00005 0.00000 -0.05202 -0.05196 1.53556 D43 -0.51785 0.00001 0.00000 -0.05333 -0.05315 -0.57100 D44 0.79188 0.00000 0.00000 0.01205 0.01213 0.80401 D45 -1.22088 0.00000 0.00000 0.00807 0.00810 -1.21278 D46 2.95693 0.00006 0.00000 0.00676 0.00691 2.96385 D47 0.00250 -0.00002 0.00000 0.00489 0.00491 0.00740 D48 -3.12212 -0.00002 0.00000 -0.00186 -0.00180 -3.12392 D49 2.75779 0.00001 0.00000 -0.07846 -0.07864 2.67915 D50 -0.36683 0.00001 0.00000 -0.08521 -0.08534 -0.45218 D51 0.00019 -0.00004 0.00000 -0.00032 -0.00030 -0.00010 D52 -2.96396 -0.00009 0.00000 -0.00386 -0.00384 -2.96780 D53 2.96428 0.00001 0.00000 0.00351 0.00350 2.96779 D54 0.00013 -0.00004 0.00000 -0.00004 -0.00004 0.00009 D55 0.00034 0.00002 0.00000 -0.00129 -0.00128 -0.00095 D56 -2.16734 -0.00001 0.00000 0.00523 0.00521 -2.16213 D57 2.08794 -0.00001 0.00000 0.00158 0.00150 2.08944 D58 2.16805 0.00004 0.00000 -0.00799 -0.00796 2.16009 D59 0.00038 0.00001 0.00000 -0.00147 -0.00147 -0.00109 D60 -2.02753 0.00001 0.00000 -0.00512 -0.00518 -2.03271 D61 -2.08716 0.00003 0.00000 -0.00441 -0.00433 -2.09149 D62 2.02835 0.00000 0.00000 0.00211 0.00216 2.03052 D63 0.00044 0.00000 0.00000 -0.00154 -0.00154 -0.00110 D64 0.00382 0.00004 0.00000 0.00775 0.00778 0.01160 D65 -3.12435 0.00005 0.00000 0.00263 0.00266 -3.12169 D66 -0.00390 -0.00001 0.00000 -0.00782 -0.00786 -0.01176 D67 3.12426 -0.00001 0.00000 -0.00248 -0.00256 3.12170 Item Value Threshold Converged? Maximum Force 0.011446 0.000450 NO RMS Force 0.001373 0.000300 NO Maximum Displacement 0.098731 0.001800 NO RMS Displacement 0.022204 0.001200 NO Predicted change in Energy= 1.120578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267636 0.704935 -1.029136 2 6 0 -1.293985 -1.354968 0.301581 3 6 0 -1.295557 1.355493 0.300481 4 6 0 0.267405 -0.704282 -1.030273 5 1 0 -0.150519 1.348019 -1.807757 6 1 0 -0.151829 -1.345752 -1.809631 7 6 0 -0.835746 -0.697135 1.441450 8 1 0 -0.334140 -1.253242 2.248026 9 6 0 -0.836613 0.699085 1.440920 10 1 0 -0.335627 1.256427 2.247029 11 1 0 -1.145020 2.442265 0.193076 12 1 0 -1.141698 -2.441560 0.194800 13 6 0 -2.402387 0.760644 -0.501584 14 1 0 -2.363419 1.143257 -1.556032 15 1 0 -3.372513 1.128984 -0.064288 16 6 0 -2.401979 -0.762343 -0.500412 17 1 0 -2.363960 -1.146613 -1.554281 18 1 0 -3.371413 -1.130584 -0.061487 19 6 0 1.463748 1.138855 -0.255663 20 8 0 1.949948 2.218368 0.041364 21 8 0 2.154230 -0.001115 0.200903 22 6 0 1.463463 -1.140051 -0.257890 23 8 0 1.949399 -2.220256 0.037047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.907347 0.000000 3 C 2.152830 2.710462 0.000000 4 C 1.409218 2.152943 2.907994 0.000000 5 H 1.093005 3.614272 2.399132 2.234073 0.000000 6 H 2.233929 2.400379 3.613504 1.092995 2.693772 7 C 3.047466 1.393567 2.393015 2.706734 3.899941 8 H 3.864762 2.172625 3.394518 3.377937 4.821789 9 C 2.705656 2.392993 1.393594 3.048785 3.383156 10 H 3.376585 3.394496 2.172631 3.866360 4.060042 11 H 2.551022 3.801702 1.102393 3.659547 2.487919 12 H 3.658507 1.102396 3.801639 2.550394 4.399270 13 C 2.722211 2.519810 1.490714 3.090842 2.668709 14 H 2.718859 3.291739 2.152212 3.257462 2.236564 15 H 3.789647 3.259472 2.120875 4.188435 3.670000 16 C 3.091811 1.490654 2.520085 2.722083 3.351395 17 H 3.260262 2.152321 3.292744 2.719250 3.344661 18 H 4.189052 2.120820 3.258955 3.789627 4.423471 19 C 1.489037 3.759623 2.823118 2.329896 2.249134 20 O 2.503322 4.833171 3.368233 3.538536 2.930651 21 O 2.360242 3.705838 3.708279 2.360159 3.341668 22 C 2.329978 2.821828 3.761876 1.488968 3.346269 23 O 3.538618 3.367231 4.835816 2.503289 4.532719 6 7 8 9 10 6 H 0.000000 7 C 3.384963 0.000000 8 H 4.062804 1.100649 0.000000 9 C 3.900816 1.396220 2.171516 0.000000 10 H 4.823029 2.171516 2.509670 1.100649 0.000000 11 H 4.398447 3.392627 4.305475 2.165850 2.506002 12 H 2.489654 2.165817 2.505990 3.392572 4.305404 13 C 3.348567 2.890478 3.986695 2.495748 3.474503 14 H 3.339253 3.834805 4.932752 3.392661 4.311383 15 H 4.420785 3.469459 4.500390 2.980143 3.818521 16 C 2.667882 2.495630 3.474313 2.890487 3.986687 17 H 2.235707 3.392915 4.311505 3.835443 4.933426 18 H 3.669881 2.979313 3.817581 3.468448 4.499230 19 C 3.346368 3.396871 3.901666 2.891964 3.084646 20 O 4.532835 4.268547 4.705156 3.468703 3.318756 21 O 3.341886 3.311096 3.456952 3.312561 3.459398 22 C 2.249306 2.893146 3.086066 3.399813 3.905695 23 O 2.930893 3.471207 3.322363 4.272619 4.710912 11 12 13 14 15 11 H 0.000000 12 H 4.883827 0.000000 13 C 2.211645 3.511182 0.000000 14 H 2.496257 4.172402 1.122396 0.000000 15 H 2.598589 4.218110 1.126076 1.801048 0.000000 16 C 3.511464 2.211651 1.522987 2.178791 2.170082 17 H 4.173622 2.496017 2.178824 2.289871 2.900965 18 H 4.217450 2.599226 2.170125 2.901736 2.259571 19 C 2.950579 4.450915 3.892367 4.042053 4.840056 20 O 3.106763 5.594349 4.621966 4.723629 5.433830 21 O 4.105511 4.101091 4.672956 4.980519 5.647330 22 C 4.454273 2.947153 4.314722 4.641519 5.345340 23 O 5.598114 3.103021 5.302257 5.696624 6.288913 16 17 18 19 20 16 C 0.000000 17 H 1.122385 0.000000 18 H 1.126082 1.801014 0.000000 19 C 4.314893 4.643396 5.344797 0.000000 20 O 5.302587 5.699034 6.288318 1.220640 0.000000 21 O 4.672296 4.980651 5.645997 1.408812 2.234567 22 C 3.891416 4.041020 4.838873 2.278908 3.406641 23 O 4.620483 4.721240 5.432139 3.406636 4.438626 21 22 23 21 O 0.000000 22 C 1.408839 0.000000 23 O 2.234590 1.220641 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 0.274131 0.704239 -1.024879 2 6 0 -1.296314 -1.355101 0.296291 3 6 0 -1.299275 1.355357 0.292359 4 6 0 0.274635 -0.704979 -1.024552 5 1 0 -0.138534 1.346296 -1.807268 6 1 0 -0.138441 -1.347475 -1.806348 7 6 0 -0.846933 -0.695847 1.438863 8 1 0 -0.351073 -1.250856 2.249737 9 6 0 -0.848515 0.700371 1.436873 10 1 0 -0.353846 1.258811 2.246118 11 1 0 -1.148501 2.442095 0.184950 12 1 0 -1.142674 -2.441724 0.191780 13 6 0 -2.399782 0.759097 -0.517323 14 1 0 -2.353145 1.140638 -1.571848 15 1 0 -3.373334 1.127383 -0.087661 16 6 0 -2.398598 -0.763887 -0.514563 17 1 0 -2.352519 -1.149229 -1.567719 18 1 0 -3.371091 -1.132181 -0.082501 19 6 0 1.464215 1.139586 -0.242955 20 8 0 1.947628 2.219660 0.056568 21 8 0 2.151857 0.000451 0.219936 22 6 0 1.465120 -1.139322 -0.242813 23 8 0 1.949399 -2.218966 0.056865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582398 0.8597414 0.6521348 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 468.7993744641 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) = -0.515368281009E-01 A.U. after 14 cycles Convg = 0.7848D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001395993 0.002542569 0.001220143 2 6 0.000714323 -0.000721230 -0.002828975 3 6 0.000694012 0.000613756 -0.002785580 4 6 -0.001458383 -0.002478425 0.001274191 5 1 0.000039941 0.000025992 -0.000219283 6 1 0.000042531 -0.000047418 -0.000190107 7 6 0.001057777 0.001880417 0.001537204 8 1 -0.000216431 -0.000004756 0.000131747 9 6 0.001058796 -0.001873929 0.001514427 10 1 -0.000224897 0.000006414 0.000137850 11 1 -0.000107410 0.000121441 0.000095009 12 1 -0.000126523 -0.000133157 0.000108632 13 6 -0.000390398 0.000050180 0.000012243 14 1 0.000035116 -0.000023032 0.000021058 15 1 -0.000038168 -0.000020965 -0.000045027 16 6 -0.000392656 0.000000653 0.000025448 17 1 0.000040716 0.000024144 0.000022211 18 1 -0.000039193 0.000023234 -0.000045016 19 6 0.000376829 0.000244817 -0.000064565 20 8 -0.000056993 -0.000001004 0.000050715 21 8 0.000072514 -0.000003452 0.000031059 22 6 0.000373321 -0.000230486 -0.000050185 23 8 -0.000058833 0.000004236 0.000046799 ------------------------------------------------------------------- Cartesian Forces: Max 0.002828975 RMS 0.000871759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002238704 RMS 0.000390407 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. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05446 0.00134 0.00691 0.00936 0.01133 Eigenvalues --- 0.01234 0.01307 0.01453 0.01961 0.02110 Eigenvalues --- 0.02497 0.02751 0.03335 0.03616 0.03697 Eigenvalues --- 0.03866 0.03935 0.04243 0.04605 0.04821 Eigenvalues --- 0.05456 0.06007 0.06947 0.07696 0.08006 Eigenvalues --- 0.08371 0.08743 0.09460 0.10249 0.10949 Eigenvalues --- 0.11170 0.11320 0.12576 0.14579 0.16663 Eigenvalues --- 0.17152 0.18673 0.19310 0.26170 0.29232 Eigenvalues --- 0.31532 0.31635 0.32261 0.32728 0.33541 Eigenvalues --- 0.35303 0.35421 0.35808 0.35949 0.36530 Eigenvalues --- 0.37600 0.38884 0.40335 0.41860 0.42544 Eigenvalues --- 0.45459 0.47421 0.50740 0.62029 0.68223 Eigenvalues --- 0.72953 1.17566 1.18666 Eigenvectors required to have negative eigenvalues: R1 R5 D13 D14 D20 1 -0.55741 -0.54171 -0.16836 0.15925 0.14238 D21 D49 D50 D10 D25 1 0.14226 -0.13638 -0.13629 0.13031 -0.12955 RFO step: Lambda0=1.318704255D-04 Lambda=-5.66703507D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00449507 RMS(Int)= 0.00001882 Iteration 2 RMS(Cart)= 0.00002234 RMS(Int)= 0.00000874 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06826 -0.00158 0.00000 0.02057 0.02058 4.08884 R2 2.66304 0.00200 0.00000 -0.00190 -0.00189 2.66115 R3 2.06548 0.00016 0.00000 -0.00014 -0.00014 2.06534 R4 2.81387 0.00026 0.00000 0.00051 0.00051 2.81439 R5 4.06847 -0.00151 0.00000 0.02075 0.02075 4.08922 R6 2.63346 0.00224 0.00000 -0.00145 -0.00145 2.63201 R7 2.08323 0.00010 0.00000 -0.00004 -0.00004 2.08318 R8 2.81693 0.00033 0.00000 -0.00022 -0.00022 2.81670 R9 2.63351 0.00208 0.00000 -0.00151 -0.00150 2.63201 R10 2.08322 0.00010 0.00000 -0.00004 -0.00004 2.08318 R11 2.81704 0.00039 0.00000 -0.00034 -0.00034 2.81670 R12 2.06546 0.00015 0.00000 -0.00013 -0.00013 2.06533 R13 2.81374 0.00028 0.00000 0.00064 0.00064 2.81438 R14 2.07993 0.00000 0.00000 -0.00004 -0.00004 2.07988 R15 2.63847 -0.00076 0.00000 0.00239 0.00240 2.64087 R16 2.07993 0.00000 0.00000 -0.00004 -0.00004 2.07988 R17 2.12102 -0.00003 0.00000 0.00007 0.00007 2.12109 R18 2.12797 0.00001 0.00000 0.00008 0.00008 2.12805 R19 2.87803 0.00015 0.00000 -0.00006 -0.00006 2.87797 R20 2.12100 -0.00003 0.00000 0.00010 0.00010 2.12110 R21 2.12799 0.00001 0.00000 0.00007 0.00007 2.12805 R22 2.30668 -0.00001 0.00000 -0.00017 -0.00017 2.30650 R23 2.66227 0.00026 0.00000 0.00030 0.00029 2.66256 R24 2.66232 0.00026 0.00000 0.00025 0.00025 2.66257 R25 2.30668 -0.00002 0.00000 -0.00017 -0.00017 2.30650 A1 1.87818 -0.00009 0.00000 -0.00068 -0.00067 1.87751 A2 1.55518 -0.00001 0.00000 -0.00996 -0.00995 1.54523 A3 1.74609 0.00023 0.00000 0.00006 0.00006 1.74615 A4 2.19904 0.00011 0.00000 0.00321 0.00317 2.20221 A5 1.86707 -0.00019 0.00000 0.00049 0.00048 1.86755 A6 2.10121 0.00002 0.00000 0.00215 0.00212 2.10333 A7 2.09334 0.00006 0.00000 0.00068 0.00067 2.09401 A8 2.09072 -0.00015 0.00000 0.00279 0.00275 2.09347 A9 2.02910 0.00004 0.00000 -0.00020 -0.00020 2.02890 A10 1.69507 -0.00025 0.00000 -0.00782 -0.00781 1.68727 A11 1.70982 0.00002 0.00000 0.00200 0.00200 1.71182 A12 1.65714 0.00033 0.00000 -0.00211 -0.00210 1.65505 A13 2.09336 0.00012 0.00000 0.00068 0.00068 2.09404 A14 2.09078 -0.00010 0.00000 0.00266 0.00263 2.09341 A15 2.02901 -0.00006 0.00000 -0.00013 -0.00014 2.02888 A16 2.19880 0.00009 0.00000 0.00345 0.00343 2.20222 A17 1.86723 -0.00024 0.00000 0.00032 0.00031 1.86755 A18 2.10160 0.00008 0.00000 0.00178 0.00175 2.10335 A19 2.10687 0.00002 0.00000 0.00035 0.00035 2.10722 A20 2.06183 0.00005 0.00000 0.00177 0.00175 2.06357 A21 2.10112 -0.00003 0.00000 -0.00123 -0.00123 2.09990 A22 2.06183 -0.00009 0.00000 0.00172 0.00171 2.06353 A23 2.10684 0.00008 0.00000 0.00041 0.00041 2.10725 A24 2.10112 0.00005 0.00000 -0.00123 -0.00122 2.09990 A25 1.92161 -0.00005 0.00000 -0.00037 -0.00037 1.92125 A26 1.87569 -0.00003 0.00000 -0.00032 -0.00031 1.87538 A27 1.98059 0.00018 0.00000 0.00167 0.00165 1.98225 A28 1.85796 0.00003 0.00000 -0.00027 -0.00027 1.85769 A29 1.91942 -0.00007 0.00000 -0.00062 -0.00061 1.91881 A30 1.90396 -0.00006 0.00000 -0.00020 -0.00020 1.90376 A31 1.98032 0.00010 0.00000 0.00197 0.00195 1.98227 A32 1.92184 -0.00010 0.00000 -0.00064 -0.00064 1.92121 A33 1.87568 0.00006 0.00000 -0.00029 -0.00028 1.87540 A34 1.91947 -0.00001 0.00000 -0.00067 -0.00067 1.91881 A35 1.90401 -0.00008 0.00000 -0.00026 -0.00026 1.90375 A36 1.85791 0.00002 0.00000 -0.00022 -0.00022 1.85769 A37 2.35192 -0.00002 0.00000 0.00010 0.00010 2.35202 A38 1.90312 0.00001 0.00000 -0.00046 -0.00046 1.90266 A39 2.02811 0.00002 0.00000 0.00037 0.00036 2.02847 A40 1.88421 0.00038 0.00000 0.00010 0.00010 1.88430 A41 1.90306 0.00003 0.00000 -0.00040 -0.00040 1.90267 A42 2.35198 -0.00004 0.00000 0.00005 0.00005 2.35202 A43 2.02810 0.00001 0.00000 0.00035 0.00035 2.02846 D1 1.00401 -0.00019 0.00000 -0.00005 -0.00005 1.00396 D2 3.12795 -0.00012 0.00000 -0.00076 -0.00076 3.12718 D3 -1.10595 -0.00011 0.00000 -0.00099 -0.00099 -1.10694 D4 -3.05012 -0.00010 0.00000 -0.00063 -0.00063 -3.05074 D5 -0.92618 -0.00003 0.00000 -0.00134 -0.00134 -0.92752 D6 1.12311 -0.00002 0.00000 -0.00157 -0.00157 1.12155 D7 -0.94290 -0.00005 0.00000 -0.00040 -0.00039 -0.94329 D8 1.18104 0.00001 0.00000 -0.00111 -0.00111 1.17993 D9 -3.05285 0.00003 0.00000 -0.00133 -0.00133 -3.05419 D10 1.78170 -0.00003 0.00000 -0.01126 -0.01127 1.77043 D11 -1.86341 -0.00017 0.00000 0.00024 0.00024 -1.86317 D12 -0.00103 0.00000 0.00000 0.00095 0.00095 -0.00007 D13 2.63704 -0.00014 0.00000 0.01246 0.01247 2.64952 D14 -2.63833 0.00012 0.00000 -0.01127 -0.01128 -2.64961 D15 -0.00026 -0.00002 0.00000 0.00024 0.00024 -0.00002 D16 -1.20349 -0.00003 0.00000 0.00116 0.00117 -1.20232 D17 1.94860 -0.00006 0.00000 0.00090 0.00091 1.94950 D18 3.12414 0.00003 0.00000 0.00173 0.00173 3.12587 D19 -0.00696 0.00001 0.00000 0.00147 0.00147 -0.00549 D20 0.45290 0.00011 0.00000 -0.01007 -0.01008 0.44282 D21 -2.67821 0.00008 0.00000 -0.01033 -0.01034 -2.68854 D22 -0.01597 -0.00008 0.00000 -0.00242 -0.00242 -0.01839 D23 2.95133 0.00019 0.00000 0.00320 0.00320 2.95453 D24 2.71786 -0.00018 0.00000 0.00661 0.00661 2.72447 D25 -0.59804 0.00008 0.00000 0.01223 0.01223 -0.58580 D26 0.57251 0.00002 0.00000 -0.01236 -0.01237 0.56015 D27 2.73240 0.00001 0.00000 -0.01230 -0.01231 2.72010 D28 -1.53394 0.00001 0.00000 -0.01306 -0.01306 -1.54699 D29 -2.96232 -0.00008 0.00000 -0.00349 -0.00349 -2.96581 D30 -0.80243 -0.00009 0.00000 -0.00343 -0.00343 -0.80586 D31 1.21442 -0.00009 0.00000 -0.00418 -0.00418 1.21023 D32 -1.14573 -0.00022 0.00000 -0.00499 -0.00499 -1.15072 D33 1.82138 -0.00004 0.00000 0.00073 0.00074 1.82211 D34 -2.95181 -0.00012 0.00000 -0.00268 -0.00268 -2.95449 D35 0.01530 0.00006 0.00000 0.00304 0.00304 0.01834 D36 0.59759 -0.00001 0.00000 -0.01157 -0.01158 0.58601 D37 -2.71849 0.00018 0.00000 -0.00585 -0.00585 -2.72434 D38 -0.96589 -0.00011 0.00000 0.00033 0.00033 -0.96556 D39 -2.98268 -0.00010 0.00000 0.00102 0.00101 -2.98166 D40 1.19395 -0.00011 0.00000 0.00045 0.00045 1.19439 D41 -2.73084 0.00000 0.00000 0.01020 0.01020 -2.72063 D42 1.53556 0.00002 0.00000 0.01089 0.01089 1.54645 D43 -0.57100 0.00000 0.00000 0.01032 0.01033 -0.56067 D44 0.80401 0.00008 0.00000 0.00147 0.00147 0.80548 D45 -1.21278 0.00009 0.00000 0.00216 0.00216 -1.21062 D46 2.96385 0.00008 0.00000 0.00159 0.00159 2.96544 D47 0.00740 0.00002 0.00000 -0.00187 -0.00187 0.00554 D48 -3.12392 0.00000 0.00000 -0.00192 -0.00192 -3.12584 D49 2.67915 -0.00009 0.00000 0.00948 0.00948 2.68863 D50 -0.45218 -0.00012 0.00000 0.00943 0.00943 -0.44275 D51 -0.00010 -0.00008 0.00000 0.00008 0.00008 -0.00002 D52 -2.96780 -0.00026 0.00000 -0.00579 -0.00579 -2.97359 D53 2.96779 0.00019 0.00000 0.00584 0.00584 2.97363 D54 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00006 D55 -0.00095 -0.00007 0.00000 0.00126 0.00126 0.00032 D56 -2.16213 -0.00001 0.00000 0.00119 0.00119 -2.16094 D57 2.08944 0.00002 0.00000 0.00199 0.00198 2.09142 D58 2.16009 -0.00006 0.00000 0.00152 0.00152 2.16160 D59 -0.00109 0.00000 0.00000 0.00144 0.00144 0.00035 D60 -2.03271 0.00003 0.00000 0.00224 0.00224 -2.03048 D61 -2.09149 -0.00011 0.00000 0.00072 0.00073 -2.09076 D62 2.03052 -0.00004 0.00000 0.00065 0.00065 2.03117 D63 -0.00110 -0.00001 0.00000 0.00145 0.00145 0.00035 D64 0.01160 0.00001 0.00000 -0.00264 -0.00264 0.00896 D65 -3.12169 -0.00001 0.00000 -0.00284 -0.00284 -3.12453 D66 -0.01176 -0.00002 0.00000 0.00279 0.00279 -0.00898 D67 3.12170 0.00000 0.00000 0.00283 0.00282 3.12453 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.019712 0.001800 NO RMS Displacement 0.004496 0.001200 NO Predicted change in Energy= 3.773304D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272014 0.703968 -1.031224 2 6 0 -1.300555 -1.357855 0.303968 3 6 0 -1.300459 1.357376 0.303716 4 6 0 0.272334 -0.704250 -1.030714 5 1 0 -0.154419 1.348738 -1.803834 6 1 0 -0.153856 -1.349779 -1.802818 7 6 0 -0.833536 -0.698881 1.438663 8 1 0 -0.330175 -1.254379 2.244535 9 6 0 -0.833495 0.698607 1.438553 10 1 0 -0.330056 1.254208 2.244304 11 1 0 -1.151966 2.444540 0.197647 12 1 0 -1.152129 -2.445053 0.198154 13 6 0 -2.404188 0.761212 -0.501306 14 1 0 -2.362389 1.144031 -1.555612 15 1 0 -3.375820 1.129202 -0.066959 16 6 0 -2.404094 -0.761745 -0.501357 17 1 0 -2.361880 -1.144492 -1.555676 18 1 0 -3.375833 -1.129872 -0.067370 19 6 0 1.467542 1.140026 -0.257526 20 8 0 1.951941 2.220235 0.039531 21 8 0 2.159359 0.000742 0.199209 22 6 0 1.468079 -1.139192 -0.256729 23 8 0 1.953004 -2.218956 0.041087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.916646 0.000000 3 C 2.163719 2.715231 0.000000 4 C 1.408218 2.163921 2.916279 0.000000 5 H 1.092932 3.616919 2.399010 2.234858 0.000000 6 H 2.234860 2.398652 3.616749 1.092927 2.698517 7 C 3.048043 1.392799 2.394643 2.705698 3.894577 8 H 3.863723 2.172129 3.395511 3.375340 4.816264 9 C 2.705916 2.394674 1.392798 3.047646 3.375928 10 H 3.375550 3.395533 2.172143 3.863182 4.053049 11 H 2.562700 3.806782 1.102373 3.667748 2.490343 12 H 3.668226 1.102373 3.806784 2.563124 4.404115 13 C 2.728763 2.521292 1.490533 3.097034 2.665188 14 H 2.721896 3.293169 2.151816 3.260894 2.231289 15 H 3.797015 3.260332 2.120515 4.195163 3.666381 16 C 3.096874 1.490535 2.521275 2.728881 3.348376 17 H 3.260253 2.151792 3.292916 2.721853 3.339260 18 H 4.195089 2.120530 3.260565 3.797145 4.419991 19 C 1.489309 3.770550 2.832678 2.329741 2.250642 20 O 2.503545 4.842663 3.375267 3.538236 2.931596 21 O 2.360204 3.718571 3.717757 2.360209 3.344076 22 C 2.329732 2.833289 3.769848 1.489306 3.349004 23 O 3.538229 3.375833 4.841916 2.503546 4.535792 6 7 8 9 10 6 H 0.000000 7 C 3.375327 0.000000 8 H 4.052315 1.100627 0.000000 9 C 3.894134 1.397488 2.171887 0.000000 10 H 4.815703 2.171889 2.508587 1.100626 0.000000 11 H 4.403968 3.394497 4.306634 2.165537 2.506239 12 H 2.489992 2.165521 2.506190 3.394512 4.306630 13 C 3.348763 2.891764 3.987954 2.496808 3.476125 14 H 3.340332 3.833980 4.931874 3.391304 4.310670 15 H 4.420363 3.474477 4.505598 2.985865 3.825472 16 C 2.665175 2.496855 3.476169 2.891827 3.988027 17 H 2.231276 3.391235 4.310627 3.833847 4.931725 18 H 3.666235 2.986162 3.825760 3.474856 4.506044 19 C 3.349027 3.399058 3.901958 2.892457 3.082783 20 O 4.535816 4.270561 4.705640 3.468612 3.316888 21 O 3.344096 3.314082 3.457813 3.313634 3.456990 22 C 2.250646 2.892345 3.082744 3.398342 3.900874 23 O 2.931606 3.468235 3.316399 4.269621 4.704190 11 12 13 14 15 11 H 0.000000 12 H 4.889592 0.000000 13 C 2.211377 3.512410 0.000000 14 H 2.496070 4.173960 1.122435 0.000000 15 H 2.597239 4.217865 1.126118 1.800930 0.000000 16 C 3.512363 2.211393 1.522956 2.178342 2.169938 17 H 4.173629 2.496172 2.178346 2.288523 2.900696 18 H 4.218084 2.597126 2.169929 2.900443 2.259074 19 C 2.961547 4.463531 3.897848 4.043936 4.847121 20 O 3.116015 5.605829 4.625701 4.723996 5.439368 21 O 4.115462 4.116779 4.679209 4.983243 5.655305 22 C 4.462536 2.962715 4.320394 4.644641 5.352100 23 O 5.604779 3.117313 5.306667 5.699276 6.294299 16 17 18 19 20 16 C 0.000000 17 H 1.122437 0.000000 18 H 1.126117 1.800936 0.000000 19 C 4.320388 4.644210 5.352278 0.000000 20 O 5.306582 5.698695 6.294428 1.220548 0.000000 21 O 4.679454 4.983250 5.655767 1.408966 2.234876 22 C 3.898209 4.044239 4.847620 2.279218 3.406999 23 O 4.626231 4.724653 5.440071 3.406993 4.439192 21 22 23 21 O 0.000000 22 C 1.408970 0.000000 23 O 2.234871 1.220548 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 -0.277819 -0.704183 -1.025816 2 6 0 1.305223 1.357641 0.296940 3 6 0 1.304242 -1.357589 0.297749 4 6 0 -0.277677 0.704035 -1.025853 5 1 0 0.142696 -1.349393 -1.801297 6 1 0 0.143017 1.349124 -1.801331 7 6 0 0.846369 0.699261 1.435305 8 1 0 0.349145 1.255237 2.244649 9 6 0 0.845873 -0.698227 1.435741 10 1 0 0.348209 -1.253350 2.245399 11 1 0 1.154618 -2.444745 0.193201 12 1 0 1.156374 2.444847 0.191799 13 6 0 2.402199 -0.762099 -0.515623 14 1 0 2.352503 -1.145314 -1.569442 15 1 0 3.376887 -1.130240 -0.088308 16 6 0 2.402600 0.760857 -0.516268 17 1 0 2.352737 1.143209 -1.570396 18 1 0 3.377632 1.128834 -0.089601 19 6 0 -1.467751 -1.139549 -0.243154 20 8 0 -1.950297 -2.219484 0.057888 21 8 0 -2.155811 0.000139 0.218225 22 6 0 -1.467541 1.139669 -0.243243 23 8 0 -1.949906 2.219708 0.057719 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578895 0.8576429 0.6506148 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 468.5844372932 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) = -0.515055378389E-01 A.U. after 18 cycles Convg = 0.7438D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266522 -0.000261188 -0.000238046 2 6 -0.000199051 0.000049008 0.000381933 3 6 -0.000209703 -0.000020654 0.000364514 4 6 0.000267913 0.000245423 -0.000267135 5 1 -0.000018826 -0.000007548 0.000034979 6 1 -0.000008638 0.000006808 0.000023580 7 6 -0.000131760 -0.000210326 -0.000111156 8 1 0.000040368 0.000002526 -0.000015392 9 6 -0.000121644 0.000203788 -0.000111499 10 1 0.000038501 -0.000002241 -0.000015221 11 1 0.000038277 -0.000022921 -0.000027593 12 1 0.000042032 0.000027868 -0.000034978 13 6 0.000071349 -0.000010979 -0.000009558 14 1 -0.000005357 0.000003722 -0.000002991 15 1 0.000003148 0.000003956 0.000006296 16 6 0.000076175 0.000005279 -0.000007066 17 1 -0.000006793 -0.000003825 -0.000003112 18 1 0.000003695 -0.000005104 0.000006530 19 6 -0.000078985 -0.000028432 0.000016848 20 8 0.000011590 0.000008214 -0.000002524 21 8 -0.000004633 -0.000000968 -0.000009550 22 6 -0.000086360 0.000025468 0.000025385 23 8 0.000012181 -0.000007874 -0.000004245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381933 RMS 0.000117194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000303890 RMS 0.000052357 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. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06487 0.00137 0.00692 0.00932 0.01134 Eigenvalues --- 0.01234 0.01358 0.01471 0.01961 0.02168 Eigenvalues --- 0.02502 0.02751 0.03339 0.03622 0.03697 Eigenvalues --- 0.03866 0.03944 0.04243 0.04605 0.04823 Eigenvalues --- 0.05462 0.06034 0.07058 0.07703 0.08007 Eigenvalues --- 0.08384 0.08743 0.09475 0.10257 0.10951 Eigenvalues --- 0.11171 0.11321 0.12576 0.14605 0.16664 Eigenvalues --- 0.17154 0.18677 0.19325 0.26169 0.29232 Eigenvalues --- 0.31532 0.31635 0.32261 0.32728 0.33542 Eigenvalues --- 0.35303 0.35421 0.35809 0.35949 0.36531 Eigenvalues --- 0.37600 0.38884 0.40337 0.41859 0.42545 Eigenvalues --- 0.45470 0.47430 0.50746 0.62035 0.68229 Eigenvalues --- 0.72954 1.17566 1.18666 Eigenvectors required to have negative eigenvalues: R1 R5 D13 D14 D21 1 -0.56543 -0.54662 -0.16647 0.15615 0.13854 D20 D50 D49 R2 D24 1 0.13830 -0.13272 -0.13252 0.13115 -0.12506 RFO step: Lambda0=2.832485235D-06 Lambda=-1.37434785D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088228 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08884 0.00030 0.00000 -0.00257 -0.00257 4.08627 R2 2.66115 -0.00017 0.00000 0.00050 0.00050 2.66164 R3 2.06534 -0.00002 0.00000 0.00000 0.00000 2.06534 R4 2.81439 -0.00005 0.00000 -0.00014 -0.00014 2.81424 R5 4.08922 0.00027 0.00000 -0.00287 -0.00287 4.08635 R6 2.63201 -0.00023 0.00000 0.00046 0.00046 2.63247 R7 2.08318 -0.00002 0.00000 -0.00001 -0.00001 2.08317 R8 2.81670 -0.00004 0.00000 -0.00001 -0.00001 2.81670 R9 2.63201 -0.00017 0.00000 0.00047 0.00047 2.63248 R10 2.08318 -0.00001 0.00000 -0.00001 -0.00001 2.08317 R11 2.81670 -0.00007 0.00000 0.00000 0.00000 2.81670 R12 2.06533 -0.00002 0.00000 0.00001 0.00001 2.06534 R13 2.81438 -0.00005 0.00000 -0.00014 -0.00014 2.81424 R14 2.07988 0.00001 0.00000 0.00001 0.00001 2.07989 R15 2.64087 0.00007 0.00000 -0.00047 -0.00047 2.64040 R16 2.07988 0.00001 0.00000 0.00001 0.00001 2.07989 R17 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12109 R18 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R19 2.87797 -0.00002 0.00000 0.00001 0.00001 2.87799 R20 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.30650 0.00001 0.00000 0.00004 0.00004 2.30654 R23 2.66256 -0.00002 0.00000 -0.00001 -0.00001 2.66255 R24 2.66257 -0.00002 0.00000 -0.00001 -0.00001 2.66256 R25 2.30650 0.00001 0.00000 0.00004 0.00004 2.30654 A1 1.87751 0.00004 0.00000 0.00009 0.00009 1.87760 A2 1.54523 0.00000 0.00000 0.00148 0.00148 1.54671 A3 1.74615 -0.00006 0.00000 -0.00045 -0.00045 1.74570 A4 2.20221 -0.00003 0.00000 -0.00051 -0.00052 2.20170 A5 1.86755 0.00003 0.00000 -0.00008 -0.00008 1.86748 A6 2.10333 0.00001 0.00000 -0.00004 -0.00004 2.10329 A7 2.09401 -0.00002 0.00000 -0.00009 -0.00009 2.09392 A8 2.09347 0.00004 0.00000 -0.00043 -0.00044 2.09304 A9 2.02890 -0.00001 0.00000 0.00017 0.00017 2.02907 A10 1.68727 0.00008 0.00000 0.00134 0.00134 1.68861 A11 1.71182 -0.00001 0.00000 -0.00071 -0.00071 1.71111 A12 1.65505 -0.00010 0.00000 0.00016 0.00016 1.65520 A13 2.09404 -0.00004 0.00000 -0.00013 -0.00013 2.09391 A14 2.09341 0.00002 0.00000 -0.00039 -0.00039 2.09303 A15 2.02888 0.00002 0.00000 0.00019 0.00019 2.02907 A16 2.20222 -0.00001 0.00000 -0.00051 -0.00051 2.20171 A17 1.86755 0.00002 0.00000 -0.00007 -0.00007 1.86748 A18 2.10335 0.00000 0.00000 -0.00006 -0.00006 2.10329 A19 2.10722 0.00002 0.00000 -0.00006 -0.00006 2.10717 A20 2.06357 -0.00004 0.00000 -0.00031 -0.00031 2.06327 A21 2.09990 0.00001 0.00000 0.00022 0.00022 2.10012 A22 2.06353 0.00002 0.00000 -0.00026 -0.00026 2.06327 A23 2.10725 -0.00001 0.00000 -0.00008 -0.00008 2.10716 A24 2.09990 -0.00002 0.00000 0.00022 0.00022 2.10012 A25 1.92125 0.00000 0.00000 0.00006 0.00006 1.92130 A26 1.87538 0.00002 0.00000 0.00008 0.00008 1.87546 A27 1.98225 -0.00004 0.00000 -0.00025 -0.00026 1.98199 A28 1.85769 -0.00001 0.00000 0.00002 0.00002 1.85771 A29 1.91881 0.00002 0.00000 0.00009 0.00009 1.91889 A30 1.90376 0.00001 0.00000 0.00002 0.00002 1.90378 A31 1.98227 0.00000 0.00000 -0.00027 -0.00027 1.98199 A32 1.92121 0.00002 0.00000 0.00009 0.00009 1.92130 A33 1.87540 -0.00002 0.00000 0.00007 0.00007 1.87547 A34 1.91881 -0.00001 0.00000 0.00008 0.00008 1.91889 A35 1.90375 0.00002 0.00000 0.00004 0.00004 1.90378 A36 1.85769 0.00000 0.00000 0.00001 0.00001 1.85770 A37 2.35202 0.00001 0.00000 0.00002 0.00002 2.35203 A38 1.90266 -0.00001 0.00000 0.00006 0.00006 1.90272 A39 2.02847 0.00000 0.00000 -0.00007 -0.00007 2.02840 A40 1.88430 -0.00003 0.00000 0.00003 0.00003 1.88433 A41 1.90267 -0.00001 0.00000 0.00005 0.00005 1.90272 A42 2.35202 0.00001 0.00000 0.00001 0.00001 2.35204 A43 2.02846 0.00000 0.00000 -0.00006 -0.00006 2.02839 D1 1.00396 0.00005 0.00000 0.00009 0.00009 1.00404 D2 3.12718 0.00003 0.00000 0.00012 0.00012 3.12730 D3 -1.10694 0.00003 0.00000 0.00022 0.00022 -1.10671 D4 -3.05074 0.00003 0.00000 0.00012 0.00012 -3.05062 D5 -0.92752 0.00000 0.00000 0.00015 0.00015 -0.92737 D6 1.12155 0.00001 0.00000 0.00026 0.00026 1.12180 D7 -0.94329 0.00003 0.00000 0.00033 0.00033 -0.94296 D8 1.17993 0.00001 0.00000 0.00036 0.00036 1.18029 D9 -3.05419 0.00001 0.00000 0.00047 0.00047 -3.05372 D10 1.77043 0.00002 0.00000 0.00183 0.00183 1.77226 D11 -1.86317 0.00006 0.00000 0.00053 0.00053 -1.86264 D12 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D13 2.64952 0.00004 0.00000 -0.00126 -0.00126 2.64826 D14 -2.64961 -0.00002 0.00000 0.00133 0.00133 -2.64828 D15 -0.00002 0.00001 0.00000 0.00003 0.00003 0.00000 D16 -1.20232 0.00001 0.00000 -0.00022 -0.00022 -1.20253 D17 1.94950 0.00002 0.00000 -0.00027 -0.00027 1.94923 D18 3.12587 -0.00001 0.00000 -0.00011 -0.00011 3.12576 D19 -0.00549 -0.00001 0.00000 -0.00016 -0.00016 -0.00566 D20 0.44282 -0.00002 0.00000 0.00125 0.00125 0.44407 D21 -2.68854 -0.00001 0.00000 0.00120 0.00120 -2.68735 D22 -0.01839 0.00001 0.00000 -0.00007 -0.00007 -0.01846 D23 2.95453 -0.00005 0.00000 -0.00097 -0.00097 2.95356 D24 2.72447 0.00004 0.00000 -0.00105 -0.00105 2.72341 D25 -0.58580 -0.00002 0.00000 -0.00195 -0.00195 -0.58775 D26 0.56015 0.00000 0.00000 0.00200 0.00200 0.56215 D27 2.72010 0.00000 0.00000 0.00198 0.00198 2.72208 D28 -1.54699 0.00000 0.00000 0.00208 0.00208 -1.54491 D29 -2.96581 0.00003 0.00000 0.00101 0.00101 -2.96481 D30 -0.80586 0.00003 0.00000 0.00099 0.00099 -0.80488 D31 1.21023 0.00002 0.00000 0.00108 0.00108 1.21132 D32 -1.15072 0.00006 0.00000 0.00085 0.00085 -1.14987 D33 1.82211 0.00003 0.00000 0.00004 0.00004 1.82216 D34 -2.95449 0.00003 0.00000 0.00089 0.00089 -2.95360 D35 0.01834 -0.00001 0.00000 0.00009 0.00009 0.01843 D36 0.58601 0.00000 0.00000 0.00175 0.00175 0.58777 D37 -2.72434 -0.00004 0.00000 0.00095 0.00095 -2.72339 D38 -0.96556 0.00004 0.00000 0.00006 0.00006 -0.96550 D39 -2.98166 0.00003 0.00000 -0.00003 -0.00003 -2.98170 D40 1.19439 0.00003 0.00000 0.00004 0.00004 1.19443 D41 -2.72063 0.00000 0.00000 -0.00152 -0.00152 -2.72216 D42 1.54645 -0.00001 0.00000 -0.00162 -0.00162 1.54483 D43 -0.56067 -0.00001 0.00000 -0.00155 -0.00155 -0.56222 D44 0.80548 -0.00002 0.00000 -0.00062 -0.00062 0.80486 D45 -1.21062 -0.00002 0.00000 -0.00072 -0.00072 -1.21134 D46 2.96544 -0.00002 0.00000 -0.00065 -0.00065 2.96479 D47 0.00554 -0.00001 0.00000 0.00011 0.00011 0.00565 D48 -3.12584 0.00000 0.00000 0.00007 0.00007 -3.12577 D49 2.68863 0.00001 0.00000 -0.00125 -0.00125 2.68737 D50 -0.44275 0.00002 0.00000 -0.00130 -0.00130 -0.44405 D51 -0.00002 0.00002 0.00000 0.00003 0.00003 0.00001 D52 -2.97359 0.00006 0.00000 0.00086 0.00086 -2.97273 D53 2.97363 -0.00003 0.00000 -0.00089 -0.00089 2.97274 D54 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D55 0.00032 0.00002 0.00000 -0.00027 -0.00027 0.00005 D56 -2.16094 0.00001 0.00000 -0.00026 -0.00026 -2.16119 D57 2.09142 0.00001 0.00000 -0.00033 -0.00033 2.09109 D58 2.16160 0.00001 0.00000 -0.00031 -0.00031 2.16129 D59 0.00035 0.00000 0.00000 -0.00030 -0.00030 0.00005 D60 -2.03048 0.00000 0.00000 -0.00037 -0.00037 -2.03085 D61 -2.09076 0.00002 0.00000 -0.00022 -0.00022 -2.09099 D62 2.03117 0.00001 0.00000 -0.00021 -0.00021 2.03096 D63 0.00035 0.00001 0.00000 -0.00029 -0.00029 0.00006 D64 0.00896 0.00000 0.00000 0.00023 0.00023 0.00920 D65 -3.12453 0.00000 0.00000 0.00019 0.00019 -3.12434 D66 -0.00898 0.00001 0.00000 -0.00022 -0.00022 -0.00919 D67 3.12453 0.00000 0.00000 -0.00018 -0.00018 3.12435 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.004228 0.001800 NO RMS Displacement 0.000882 0.001200 YES Predicted change in Energy= 7.291294D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271380 0.704173 -1.031308 2 6 0 -1.299352 -1.357364 0.303648 3 6 0 -1.299710 1.357152 0.303268 4 6 0 0.271572 -0.704309 -1.031160 5 1 0 -0.153940 1.348726 -1.804714 6 1 0 -0.153590 -1.349151 -1.804408 7 6 0 -0.833713 -0.698509 1.439279 8 1 0 -0.330605 -1.254096 2.245255 9 6 0 -0.833892 0.698732 1.439084 10 1 0 -0.330930 1.254676 2.244903 11 1 0 -1.150562 2.444180 0.196789 12 1 0 -1.149891 -2.444376 0.197448 13 6 0 -2.403838 0.761117 -0.501304 14 1 0 -2.362456 1.143867 -1.555647 15 1 0 -3.375297 1.129116 -0.066583 16 6 0 -2.403613 -0.761847 -0.501121 17 1 0 -2.362064 -1.144837 -1.555371 18 1 0 -3.374989 -1.130029 -0.066368 19 6 0 1.466693 1.139793 -0.257178 20 8 0 1.951248 2.219844 0.040277 21 8 0 2.158137 0.000317 0.199630 22 6 0 1.466996 -1.139443 -0.256935 23 8 0 1.951839 -2.219301 0.040757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.915346 0.000000 3 C 2.162360 2.714516 0.000000 4 C 1.408482 2.162405 2.915346 0.000000 5 H 1.092932 3.616639 2.399260 2.234815 0.000000 6 H 2.234820 2.399321 3.616624 1.092931 2.697877 7 C 3.048369 1.393043 2.394456 2.706429 3.895735 8 H 3.864333 2.172320 3.395452 3.376355 4.817482 9 C 2.706380 2.394452 1.393047 3.048389 3.377432 10 H 3.376299 3.395448 2.172322 3.864352 4.054574 11 H 2.560813 3.805955 1.102367 3.666510 2.489836 12 H 3.666499 1.102366 3.805950 2.560833 4.403202 13 C 2.727808 2.521071 1.490534 3.096132 2.665745 14 H 2.721278 3.292921 2.151856 3.260206 2.231937 15 H 3.795988 3.260245 2.120577 4.194223 3.666942 16 C 3.096111 1.490532 2.521071 2.727795 3.348865 17 H 3.260139 2.151854 3.292884 2.721195 3.340036 18 H 4.194212 2.120580 3.260288 3.795980 4.420546 19 C 1.489234 3.768465 2.830960 2.329823 2.250549 20 O 2.503500 4.840681 3.373742 3.538356 2.931665 21 O 2.360185 3.715958 3.715972 2.360184 3.343845 22 C 2.329822 2.830976 3.768485 1.489230 3.348736 23 O 3.538356 3.373765 4.840712 2.503498 4.535513 6 7 8 9 10 6 H 0.000000 7 C 3.377486 0.000000 8 H 4.054644 1.100632 0.000000 9 C 3.895751 1.397241 2.171807 0.000000 10 H 4.817498 2.171809 2.508771 1.100632 0.000000 11 H 4.403192 3.394211 4.306481 2.165679 2.506290 12 H 2.489892 2.165678 2.506294 3.394207 4.306478 13 C 3.348870 2.891655 3.987852 2.496743 3.475947 14 H 3.340077 3.834188 4.932089 3.391617 4.310866 15 H 4.420548 3.473828 4.504935 2.985130 3.824514 16 C 2.665725 2.496749 3.475954 2.891662 3.987861 17 H 2.231843 3.391607 4.310861 3.834164 4.932064 18 H 3.666908 2.985174 3.824561 3.473892 4.505007 19 C 3.348743 3.398410 3.901685 2.892150 3.083027 20 O 4.535519 4.269661 4.705001 3.468061 3.316664 21 O 3.343847 3.313043 3.457161 3.313045 3.457168 22 C 2.250544 2.892201 3.083093 3.398448 3.901735 23 O 2.931659 3.468136 3.316772 4.269722 4.705083 11 12 13 14 15 11 H 0.000000 12 H 4.888555 0.000000 13 C 2.211500 3.512239 0.000000 14 H 2.496103 4.173625 1.122430 0.000000 15 H 2.597730 4.218055 1.126117 1.800938 0.000000 16 C 3.512239 2.211497 1.522964 2.178409 2.169961 17 H 4.173589 2.496105 2.178409 2.288705 2.900688 18 H 4.218091 2.597723 2.169962 2.900651 2.259145 19 C 2.959313 4.460881 3.896666 4.043319 4.845751 20 O 3.113848 5.603278 4.624713 4.723637 5.438124 21 O 4.113388 4.113341 4.677792 4.982416 5.653666 22 C 4.460922 2.959292 4.319166 4.643798 5.350737 23 O 5.603328 3.113830 5.305529 5.698469 6.292995 16 17 18 19 20 16 C 0.000000 17 H 1.122431 0.000000 18 H 1.126117 1.800935 0.000000 19 C 4.319145 4.643729 5.350737 0.000000 20 O 5.305508 5.698407 6.292998 1.220568 0.000000 21 O 4.677768 4.982331 5.653664 1.408962 2.234838 22 C 3.896642 4.043224 4.845742 2.279236 3.407000 23 O 4.624691 4.723542 5.438114 3.406998 4.439145 21 22 23 21 O 0.000000 22 C 1.408964 0.000000 23 O 2.234838 1.220568 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 0.277291 0.704229 -1.026187 2 6 0 -1.303438 -1.357260 0.296990 3 6 0 -1.303468 1.357256 0.296899 4 6 0 0.277313 -0.704252 -1.026188 5 1 0 -0.142267 1.348916 -1.802622 6 1 0 -0.142243 -1.348961 -1.802604 7 6 0 -0.846062 -0.698582 1.436078 8 1 0 -0.348946 -1.254315 2.245662 9 6 0 -0.846072 0.698659 1.436031 10 1 0 -0.348967 1.254456 2.245577 11 1 0 -1.153412 2.444277 0.191633 12 1 0 -1.153332 -2.444278 0.191773 13 6 0 -2.401735 0.761440 -0.515814 14 1 0 -2.352575 1.144297 -1.569784 15 1 0 -3.376313 1.129510 -0.088191 16 6 0 -2.401695 -0.761524 -0.515793 17 1 0 -2.352460 -1.144407 -1.569751 18 1 0 -3.376277 -1.129635 -0.088216 19 6 0 1.466946 1.139622 -0.243263 20 8 0 1.949436 2.219584 0.057854 21 8 0 2.154884 0.000014 0.218482 22 6 0 1.466974 -1.139613 -0.243262 23 8 0 1.949490 -2.219561 0.057862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577982 0.8581109 0.6509613 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 468.6232616981 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) = -0.515048018884E-01 A.U. after 18 cycles Convg = 0.5681D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003151 0.000006555 -0.000002879 2 6 -0.000004092 -0.000004488 -0.000006710 3 6 -0.000005345 0.000003044 -0.000002139 4 6 0.000002202 -0.000005440 0.000001373 5 1 0.000001555 -0.000000406 0.000000807 6 1 0.000000687 0.000000491 0.000001350 7 6 0.000002360 -0.000000529 0.000005130 8 1 -0.000000157 -0.000000220 0.000000038 9 6 0.000000526 0.000001433 0.000004825 10 1 0.000000145 0.000000129 0.000000032 11 1 0.000000076 -0.000000458 -0.000000587 12 1 -0.000000484 -0.000000169 0.000000157 13 6 0.000000473 0.000001332 0.000000620 14 1 0.000000060 0.000000357 0.000000182 15 1 -0.000000135 -0.000000469 0.000000270 16 6 -0.000000743 -0.000001228 0.000000473 17 1 -0.000000366 -0.000000471 0.000000219 18 1 -0.000000020 0.000000692 0.000000659 19 6 0.000000282 -0.000002949 -0.000003235 20 8 -0.000000044 0.000000338 0.000000645 21 8 -0.000000990 -0.000000100 0.000000715 22 6 0.000000920 0.000002715 -0.000002546 23 8 -0.000000060 -0.000000160 0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006710 RMS 0.000002184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007793 RMS 0.000001438 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06376 0.00135 0.00690 0.00906 0.01133 Eigenvalues --- 0.01234 0.01360 0.01473 0.01961 0.02195 Eigenvalues --- 0.02503 0.02751 0.03348 0.03627 0.03697 Eigenvalues --- 0.03866 0.03946 0.04242 0.04605 0.04821 Eigenvalues --- 0.05446 0.06019 0.06968 0.07694 0.08007 Eigenvalues --- 0.08386 0.08743 0.09467 0.10256 0.10949 Eigenvalues --- 0.11169 0.11319 0.12577 0.14620 0.16664 Eigenvalues --- 0.17156 0.18680 0.19343 0.26197 0.29233 Eigenvalues --- 0.31532 0.31635 0.32261 0.32729 0.33542 Eigenvalues --- 0.35303 0.35421 0.35811 0.35949 0.36532 Eigenvalues --- 0.37601 0.38885 0.40339 0.41859 0.42544 Eigenvalues --- 0.45484 0.47445 0.50760 0.62036 0.68260 Eigenvalues --- 0.72982 1.17566 1.18666 Eigenvectors required to have negative eigenvalues: R1 R5 D13 D14 D21 1 -0.56489 -0.54716 -0.16648 0.15474 0.13663 D20 R2 D49 D50 D25 1 0.13575 0.13106 -0.12978 -0.12940 -0.12730 RFO step: Lambda0=6.440900591D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003128 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 4.08627 0.00000 0.00000 0.00004 0.00004 4.08631 R2 2.66164 0.00000 0.00000 0.00001 0.00001 2.66166 R3 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06534 R4 2.81424 0.00000 0.00000 -0.00001 -0.00001 2.81424 R5 4.08635 0.00000 0.00000 -0.00001 -0.00001 4.08634 R6 2.63247 0.00001 0.00000 0.00002 0.00002 2.63249 R7 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R8 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R9 2.63248 0.00000 0.00000 0.00001 0.00001 2.63249 R10 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R11 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R12 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R13 2.81424 0.00000 0.00000 0.00000 0.00000 2.81423 R14 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R15 2.64040 0.00000 0.00000 0.00000 0.00000 2.64041 R16 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R17 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R18 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R19 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R20 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R23 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R24 2.66256 0.00000 0.00000 0.00000 0.00000 2.66255 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 1.87760 0.00000 0.00000 -0.00002 -0.00002 1.87757 A2 1.54671 0.00000 0.00000 0.00001 0.00001 1.54671 A3 1.74570 0.00000 0.00000 0.00003 0.00003 1.74572 A4 2.20170 0.00000 0.00000 0.00001 0.00001 2.20170 A5 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A6 2.10329 0.00000 0.00000 -0.00001 -0.00001 2.10329 A7 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A8 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09303 A9 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A10 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A11 1.71111 0.00000 0.00000 -0.00002 -0.00002 1.71110 A12 1.65520 0.00000 0.00000 0.00000 0.00000 1.65521 A13 2.09391 0.00000 0.00000 0.00000 0.00000 2.09392 A14 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A15 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A16 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20171 A17 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A18 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A19 2.10717 0.00000 0.00000 0.00000 0.00000 2.10716 A20 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A21 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A22 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A23 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A24 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A25 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A26 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A27 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A28 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A29 1.91889 0.00000 0.00000 0.00000 0.00000 1.91890 A30 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A31 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A32 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A33 1.87547 0.00000 0.00000 0.00000 0.00000 1.87546 A34 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A35 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A36 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A37 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A38 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A39 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A40 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A41 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A42 2.35204 0.00000 0.00000 0.00000 0.00000 2.35203 A43 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 D1 1.00404 0.00000 0.00000 -0.00002 -0.00002 1.00402 D2 3.12730 0.00000 0.00000 -0.00002 -0.00002 3.12728 D3 -1.10671 0.00000 0.00000 -0.00002 -0.00002 -1.10674 D4 -3.05062 0.00000 0.00000 -0.00002 -0.00002 -3.05064 D5 -0.92737 0.00000 0.00000 -0.00002 -0.00002 -0.92739 D6 1.12180 0.00000 0.00000 -0.00002 -0.00002 1.12178 D7 -0.94296 0.00000 0.00000 -0.00002 -0.00002 -0.94299 D8 1.18029 0.00000 0.00000 -0.00002 -0.00002 1.18027 D9 -3.05372 0.00000 0.00000 -0.00003 -0.00003 -3.05375 D10 1.77226 0.00000 0.00000 0.00001 0.00001 1.77227 D11 -1.86264 0.00000 0.00000 -0.00002 -0.00002 -1.86266 D12 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D13 2.64826 0.00000 0.00000 -0.00002 -0.00002 2.64824 D14 -2.64828 0.00000 0.00000 0.00003 0.00003 -2.64826 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.20253 0.00000 0.00000 0.00000 0.00000 -1.20254 D17 1.94923 0.00000 0.00000 -0.00002 -0.00002 1.94921 D18 3.12576 0.00000 0.00000 0.00001 0.00001 3.12577 D19 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D20 0.44407 0.00000 0.00000 0.00002 0.00002 0.44409 D21 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D22 -0.01846 0.00000 0.00000 0.00001 0.00001 -0.01845 D23 2.95356 0.00000 0.00000 0.00002 0.00002 2.95357 D24 2.72341 0.00000 0.00000 -0.00002 -0.00002 2.72339 D25 -0.58775 0.00000 0.00000 -0.00002 -0.00002 -0.58777 D26 0.56215 0.00000 0.00000 0.00005 0.00005 0.56220 D27 2.72208 0.00000 0.00000 0.00006 0.00006 2.72214 D28 -1.54491 0.00000 0.00000 0.00006 0.00006 -1.54485 D29 -2.96481 0.00000 0.00000 0.00002 0.00002 -2.96479 D30 -0.80488 0.00000 0.00000 0.00003 0.00003 -0.80485 D31 1.21132 0.00000 0.00000 0.00003 0.00003 1.21135 D32 -1.14987 0.00000 0.00000 0.00001 0.00001 -1.14987 D33 1.82216 0.00000 0.00000 0.00000 0.00000 1.82216 D34 -2.95360 0.00000 0.00000 0.00002 0.00002 -2.95358 D35 0.01843 0.00000 0.00000 0.00001 0.00001 0.01844 D36 0.58777 0.00000 0.00000 0.00001 0.00001 0.58778 D37 -2.72339 0.00000 0.00000 0.00001 0.00001 -2.72338 D38 -0.96550 0.00000 0.00000 0.00002 0.00002 -0.96548 D39 -2.98170 0.00000 0.00000 0.00002 0.00002 -2.98168 D40 1.19443 0.00000 0.00000 0.00003 0.00003 1.19446 D41 -2.72216 0.00000 0.00000 0.00001 0.00001 -2.72214 D42 1.54483 0.00000 0.00000 0.00001 0.00001 1.54484 D43 -0.56222 0.00000 0.00000 0.00002 0.00002 -0.56220 D44 0.80486 0.00000 0.00000 0.00001 0.00001 0.80486 D45 -1.21134 0.00000 0.00000 0.00000 0.00000 -1.21134 D46 2.96479 0.00000 0.00000 0.00001 0.00001 2.96480 D47 0.00565 0.00000 0.00000 0.00001 0.00001 0.00566 D48 -3.12577 0.00000 0.00000 -0.00001 -0.00001 -3.12578 D49 2.68737 0.00000 0.00000 -0.00002 -0.00002 2.68736 D50 -0.44405 0.00000 0.00000 -0.00003 -0.00003 -0.44408 D51 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D52 -2.97273 0.00000 0.00000 -0.00001 -0.00001 -2.97274 D53 2.97274 0.00000 0.00000 -0.00001 -0.00001 2.97273 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D56 -2.16119 0.00000 0.00000 -0.00005 -0.00005 -2.16125 D57 2.09109 0.00000 0.00000 -0.00006 -0.00006 2.09103 D58 2.16129 0.00000 0.00000 -0.00004 -0.00004 2.16125 D59 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D60 -2.03085 0.00000 0.00000 -0.00006 -0.00006 -2.03090 D61 -2.09099 0.00000 0.00000 -0.00005 -0.00005 -2.09103 D62 2.03096 0.00000 0.00000 -0.00005 -0.00005 2.03091 D63 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D64 0.00920 0.00000 0.00000 0.00001 0.00001 0.00921 D65 -3.12434 0.00000 0.00000 0.00000 0.00000 -3.12435 D66 -0.00919 0.00000 0.00000 -0.00001 -0.00001 -0.00921 D67 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000142 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-6.151082D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1624 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4085 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,19) 1.4892 -DE/DX = 0.0 ! ! R5 R(2,4) 2.1624 -DE/DX = 0.0 ! ! R6 R(2,7) 1.393 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1024 -DE/DX = 0.0 ! ! R8 R(2,16) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,9) 1.393 -DE/DX = 0.0 ! ! R10 R(3,11) 1.1024 -DE/DX = 0.0 ! ! R11 R(3,13) 1.4905 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0929 -DE/DX = 0.0 ! ! R13 R(4,22) 1.4892 -DE/DX = 0.0 ! ! R14 R(7,8) 1.1006 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3972 -DE/DX = 0.0 ! ! R16 R(9,10) 1.1006 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R19 R(13,16) 1.523 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R22 R(19,20) 1.2206 -DE/DX = 0.0 ! ! R23 R(19,21) 1.409 -DE/DX = 0.0 ! ! R24 R(21,22) 1.409 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(3,1,4) 107.5783 -DE/DX = 0.0 ! ! A2 A(3,1,5) 88.6197 -DE/DX = 0.0 ! ! A3 A(3,1,19) 100.0211 -DE/DX = 0.0 ! ! A4 A(4,1,5) 126.1481 -DE/DX = 0.0 ! ! A5 A(4,1,19) 106.9986 -DE/DX = 0.0 ! ! A6 A(5,1,19) 120.5099 -DE/DX = 0.0 ! ! A7 A(7,2,12) 119.9729 -DE/DX = 0.0 ! ! A8 A(7,2,16) 119.9223 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.2571 -DE/DX = 0.0 ! ! A10 A(1,3,9) 96.75 -DE/DX = 0.0 ! ! A11 A(1,3,11) 98.0395 -DE/DX = 0.0 ! ! A12 A(1,3,13) 94.8361 -DE/DX = 0.0 ! ! A13 A(9,3,11) 119.9725 -DE/DX = 0.0 ! ! A14 A(9,3,13) 119.9215 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.2571 -DE/DX = 0.0 ! ! A16 A(1,4,6) 126.1488 -DE/DX = 0.0 ! ! A17 A(1,4,22) 106.9988 -DE/DX = 0.0 ! ! A18 A(6,4,22) 120.5099 -DE/DX = 0.0 ! ! A19 A(2,7,8) 120.7317 -DE/DX = 0.0 ! ! A20 A(2,7,9) 118.2165 -DE/DX = 0.0 ! ! A21 A(8,7,9) 120.328 -DE/DX = 0.0 ! ! A22 A(3,9,7) 118.2165 -DE/DX = 0.0 ! ! A23 A(3,9,10) 120.7316 -DE/DX = 0.0 ! ! A24 A(7,9,10) 120.3282 -DE/DX = 0.0 ! ! A25 A(3,13,14) 110.0826 -DE/DX = 0.0 ! ! A26 A(3,13,15) 107.456 -DE/DX = 0.0 ! ! A27 A(3,13,16) 113.5598 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.4387 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.9444 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.0787 -DE/DX = 0.0 ! ! A31 A(2,16,13) 113.5599 -DE/DX = 0.0 ! ! A32 A(2,16,17) 110.0825 -DE/DX = 0.0 ! ! A33 A(2,16,18) 107.4563 -DE/DX = 0.0 ! ! A34 A(13,16,17) 109.9444 -DE/DX = 0.0 ! ! A35 A(13,16,18) 109.0788 -DE/DX = 0.0 ! ! A36 A(17,16,18) 106.4384 -DE/DX = 0.0 ! ! A37 A(1,19,20) 134.7616 -DE/DX = 0.0 ! ! A38 A(1,19,21) 109.0177 -DE/DX = 0.0 ! ! A39 A(20,19,21) 116.2185 -DE/DX = 0.0 ! ! A40 A(19,21,22) 107.9644 -DE/DX = 0.0 ! ! A41 A(4,22,21) 109.0177 -DE/DX = 0.0 ! ! A42 A(4,22,23) 134.7618 -DE/DX = 0.0 ! ! A43 A(21,22,23) 116.2184 -DE/DX = 0.0 ! ! D1 D(4,1,3,9) 57.5275 -DE/DX = 0.0 ! ! D2 D(4,1,3,11) 179.1811 -DE/DX = 0.0 ! ! D3 D(4,1,3,13) -63.41 -DE/DX = 0.0 ! ! D4 D(5,1,3,9) -174.7879 -DE/DX = 0.0 ! ! D5 D(5,1,3,11) -53.1344 -DE/DX = 0.0 ! ! D6 D(5,1,3,13) 64.2745 -DE/DX = 0.0 ! ! D7 D(19,1,3,9) -54.0278 -DE/DX = 0.0 ! ! D8 D(19,1,3,11) 67.6257 -DE/DX = 0.0 ! ! D9 D(19,1,3,13) -174.9654 -DE/DX = 0.0 ! ! D10 D(3,1,4,6) 101.5431 -DE/DX = 0.0 ! ! D11 D(3,1,4,22) -106.7213 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.0016 -DE/DX = 0.0 ! ! D13 D(5,1,4,22) 151.7341 -DE/DX = 0.0 ! ! D14 D(19,1,4,6) -151.7354 -DE/DX = 0.0 ! ! D15 D(19,1,4,22) 0.0002 -DE/DX = 0.0 ! ! D16 D(3,1,19,20) -68.9002 -DE/DX = 0.0 ! ! D17 D(3,1,19,21) 111.6828 -DE/DX = 0.0 ! ! D18 D(4,1,19,20) 179.0929 -DE/DX = 0.0 ! ! D19 D(4,1,19,21) -0.3241 -DE/DX = 0.0 ! ! D20 D(5,1,19,20) 25.4434 -DE/DX = 0.0 ! ! D21 D(5,1,19,21) -153.9737 -DE/DX = 0.0 ! ! D22 D(12,2,7,8) -1.0578 -DE/DX = 0.0 ! ! D23 D(12,2,7,9) 169.2263 -DE/DX = 0.0 ! ! D24 D(16,2,7,8) 156.0401 -DE/DX = 0.0 ! ! D25 D(16,2,7,9) -33.6758 -DE/DX = 0.0 ! ! D26 D(7,2,16,13) 32.2089 -DE/DX = 0.0 ! ! D27 D(7,2,16,17) 155.9637 -DE/DX = 0.0 ! ! D28 D(7,2,16,18) -88.5169 -DE/DX = 0.0 ! ! D29 D(12,2,16,13) -169.8709 -DE/DX = 0.0 ! ! D30 D(12,2,16,17) -46.1161 -DE/DX = 0.0 ! ! D31 D(12,2,16,18) 69.4033 -DE/DX = 0.0 ! ! D32 D(1,3,9,7) -65.8827 -DE/DX = 0.0 ! ! D33 D(1,3,9,10) 104.402 -DE/DX = 0.0 ! ! D34 D(11,3,9,7) -169.2288 -DE/DX = 0.0 ! ! D35 D(11,3,9,10) 1.056 -DE/DX = 0.0 ! ! D36 D(13,3,9,7) 33.6765 -DE/DX = 0.0 ! ! D37 D(13,3,9,10) -156.0388 -DE/DX = 0.0 ! ! D38 D(1,3,13,14) -55.319 -DE/DX = 0.0 ! ! D39 D(1,3,13,15) -170.8387 -DE/DX = 0.0 ! ! D40 D(1,3,13,16) 68.4359 -DE/DX = 0.0 ! ! D41 D(9,3,13,14) -155.968 -DE/DX = 0.0 ! ! D42 D(9,3,13,15) 88.5123 -DE/DX = 0.0 ! ! D43 D(9,3,13,16) -32.2131 -DE/DX = 0.0 ! ! D44 D(11,3,13,14) 46.115 -DE/DX = 0.0 ! ! D45 D(11,3,13,15) -69.4046 -DE/DX = 0.0 ! ! D46 D(11,3,13,16) 169.87 -DE/DX = 0.0 ! ! D47 D(1,4,22,21) 0.3237 -DE/DX = 0.0 ! ! D48 D(1,4,22,23) -179.0935 -DE/DX = 0.0 ! ! D49 D(6,4,22,21) 153.9752 -DE/DX = 0.0 ! ! D50 D(6,4,22,23) -25.442 -DE/DX = 0.0 ! ! D51 D(2,7,9,3) 0.0004 -DE/DX = 0.0 ! ! D52 D(2,7,9,10) -170.3249 -DE/DX = 0.0 ! ! D53 D(8,7,9,3) 170.3252 -DE/DX = 0.0 ! ! D54 D(8,7,9,10) -0.0002 -DE/DX = 0.0 ! ! D55 D(3,13,16,2) 0.0028 -DE/DX = 0.0 ! ! D56 D(3,13,16,17) -123.8271 -DE/DX = 0.0 ! ! D57 D(3,13,16,18) 119.8109 -DE/DX = 0.0 ! ! D58 D(14,13,16,2) 123.833 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) 0.003 -DE/DX = 0.0 ! ! D60 D(14,13,16,18) -116.359 -DE/DX = 0.0 ! ! D61 D(15,13,16,2) -119.8047 -DE/DX = 0.0 ! ! D62 D(15,13,16,17) 116.3653 -DE/DX = 0.0 ! ! D63 D(15,13,16,18) 0.0033 -DE/DX = 0.0 ! ! D64 D(1,19,21,22) 0.5269 -DE/DX = 0.0 ! ! D65 D(20,19,21,22) -179.0118 -DE/DX = 0.0 ! ! D66 D(19,21,22,4) -0.5267 -DE/DX = 0.0 ! ! D67 D(19,21,22,23) 179.012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271380 0.704173 -1.031308 2 6 0 -1.299352 -1.357364 0.303648 3 6 0 -1.299710 1.357152 0.303268 4 6 0 0.271572 -0.704309 -1.031160 5 1 0 -0.153940 1.348726 -1.804714 6 1 0 -0.153590 -1.349151 -1.804408 7 6 0 -0.833713 -0.698509 1.439279 8 1 0 -0.330605 -1.254096 2.245255 9 6 0 -0.833892 0.698732 1.439084 10 1 0 -0.330930 1.254676 2.244903 11 1 0 -1.150562 2.444180 0.196789 12 1 0 -1.149891 -2.444376 0.197448 13 6 0 -2.403838 0.761117 -0.501304 14 1 0 -2.362456 1.143867 -1.555647 15 1 0 -3.375297 1.129116 -0.066583 16 6 0 -2.403613 -0.761847 -0.501121 17 1 0 -2.362064 -1.144837 -1.555371 18 1 0 -3.374989 -1.130029 -0.066368 19 6 0 1.466693 1.139793 -0.257178 20 8 0 1.951248 2.219844 0.040277 21 8 0 2.158137 0.000317 0.199630 22 6 0 1.466996 -1.139443 -0.256935 23 8 0 1.951839 -2.219301 0.040757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.915346 0.000000 3 C 2.162360 2.714516 0.000000 4 C 1.408482 2.162405 2.915346 0.000000 5 H 1.092932 3.616639 2.399260 2.234815 0.000000 6 H 2.234820 2.399321 3.616624 1.092931 2.697877 7 C 3.048369 1.393043 2.394456 2.706429 3.895735 8 H 3.864333 2.172320 3.395452 3.376355 4.817482 9 C 2.706380 2.394452 1.393047 3.048389 3.377432 10 H 3.376299 3.395448 2.172322 3.864352 4.054574 11 H 2.560813 3.805955 1.102367 3.666510 2.489836 12 H 3.666499 1.102366 3.805950 2.560833 4.403202 13 C 2.727808 2.521071 1.490534 3.096132 2.665745 14 H 2.721278 3.292921 2.151856 3.260206 2.231937 15 H 3.795988 3.260245 2.120577 4.194223 3.666942 16 C 3.096111 1.490532 2.521071 2.727795 3.348865 17 H 3.260139 2.151854 3.292884 2.721195 3.340036 18 H 4.194212 2.120580 3.260288 3.795980 4.420546 19 C 1.489234 3.768465 2.830960 2.329823 2.250549 20 O 2.503500 4.840681 3.373742 3.538356 2.931665 21 O 2.360185 3.715958 3.715972 2.360184 3.343845 22 C 2.329822 2.830976 3.768485 1.489230 3.348736 23 O 3.538356 3.373765 4.840712 2.503498 4.535513 6 7 8 9 10 6 H 0.000000 7 C 3.377486 0.000000 8 H 4.054644 1.100632 0.000000 9 C 3.895751 1.397241 2.171807 0.000000 10 H 4.817498 2.171809 2.508771 1.100632 0.000000 11 H 4.403192 3.394211 4.306481 2.165679 2.506290 12 H 2.489892 2.165678 2.506294 3.394207 4.306478 13 C 3.348870 2.891655 3.987852 2.496743 3.475947 14 H 3.340077 3.834188 4.932089 3.391617 4.310866 15 H 4.420548 3.473828 4.504935 2.985130 3.824514 16 C 2.665725 2.496749 3.475954 2.891662 3.987861 17 H 2.231843 3.391607 4.310861 3.834164 4.932064 18 H 3.666908 2.985174 3.824561 3.473892 4.505007 19 C 3.348743 3.398410 3.901685 2.892150 3.083027 20 O 4.535519 4.269661 4.705001 3.468061 3.316664 21 O 3.343847 3.313043 3.457161 3.313045 3.457168 22 C 2.250544 2.892201 3.083093 3.398448 3.901735 23 O 2.931659 3.468136 3.316772 4.269722 4.705083 11 12 13 14 15 11 H 0.000000 12 H 4.888555 0.000000 13 C 2.211500 3.512239 0.000000 14 H 2.496103 4.173625 1.122430 0.000000 15 H 2.597730 4.218055 1.126117 1.800938 0.000000 16 C 3.512239 2.211497 1.522964 2.178409 2.169961 17 H 4.173589 2.496105 2.178409 2.288705 2.900688 18 H 4.218091 2.597723 2.169962 2.900651 2.259145 19 C 2.959313 4.460881 3.896666 4.043319 4.845751 20 O 3.113848 5.603278 4.624713 4.723637 5.438124 21 O 4.113388 4.113341 4.677792 4.982416 5.653666 22 C 4.460922 2.959292 4.319166 4.643798 5.350737 23 O 5.603328 3.113830 5.305529 5.698469 6.292995 16 17 18 19 20 16 C 0.000000 17 H 1.122431 0.000000 18 H 1.126117 1.800935 0.000000 19 C 4.319145 4.643729 5.350737 0.000000 20 O 5.305508 5.698407 6.292998 1.220568 0.000000 21 O 4.677768 4.982331 5.653664 1.408962 2.234838 22 C 3.896642 4.043224 4.845742 2.279236 3.407000 23 O 4.624691 4.723542 5.438114 3.406998 4.439145 21 22 23 21 O 0.000000 22 C 1.408964 0.000000 23 O 2.234838 1.220568 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 0.277291 0.704229 -1.026187 2 6 0 -1.303438 -1.357260 0.296990 3 6 0 -1.303468 1.357256 0.296899 4 6 0 0.277313 -0.704252 -1.026188 5 1 0 -0.142267 1.348916 -1.802622 6 1 0 -0.142243 -1.348961 -1.802604 7 6 0 -0.846062 -0.698582 1.436078 8 1 0 -0.348946 -1.254315 2.245662 9 6 0 -0.846072 0.698659 1.436031 10 1 0 -0.348967 1.254456 2.245577 11 1 0 -1.153412 2.444277 0.191633 12 1 0 -1.153332 -2.444278 0.191773 13 6 0 -2.401735 0.761440 -0.515814 14 1 0 -2.352575 1.144297 -1.569784 15 1 0 -3.376313 1.129510 -0.088191 16 6 0 -2.401695 -0.761524 -0.515793 17 1 0 -2.352460 -1.144407 -1.569751 18 1 0 -3.376277 -1.129635 -0.088216 19 6 0 1.466946 1.139622 -0.243263 20 8 0 1.949436 2.219584 0.057854 21 8 0 2.154884 0.000014 0.218482 22 6 0 1.466974 -1.139613 -0.243262 23 8 0 1.949490 -2.219561 0.057862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577982 0.8581109 0.6509613 ********************************************************************** 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 -1.44115 -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 -0.64851 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 -0.44567 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 4.206883 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083420 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083426 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206903 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826731 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826730 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 C 4.150358 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847285 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.150351 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847285 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861276 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861276 13 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140038 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909898 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900622 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140038 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909898 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900622 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678883 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265264 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258666 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678882 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265265 Mulliken atomic charges: 1 1 C -0.206883 2 C -0.083420 3 C -0.083426 4 C -0.206903 5 H 0.173269 6 H 0.173270 7 C -0.150358 8 H 0.152715 9 C -0.150351 10 H 0.152715 11 H 0.138724 12 H 0.138724 13 C -0.140038 14 H 0.090102 15 H 0.099378 16 C -0.140038 17 H 0.090102 18 H 0.099378 19 C 0.321117 20 O -0.265264 21 O -0.258666 22 C 0.321118 23 O -0.265265 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033614 2 C 0.055304 3 C 0.055298 4 C -0.033633 7 C 0.002356 9 C 0.002364 13 C 0.049442 16 C 0.049442 19 C 0.321117 20 O -0.265264 21 O -0.258666 22 C 0.321118 23 O -0.265265 Sum of Mulliken charges with hydrogens summed into heavy atoms = 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= 4.686232616981D+02 E-N=-8.394498647250D+02 KE=-4.711709112215D+01 1|1|UNPC-WINLOVELACE|FTS|RAM1|ZDO|C10H10O3|KEIR|06-Dec-2013|0||# opt=( calcfc,ts,modredundant) freq am1 geom=connectivity||Maleic endo freeze AM1||0,1|C,0.2713798482,0.7041729506,-1.031308487|C,-1.2993523752,-1. 3573641796,0.3036478359|C,-1.2997104637,1.3571518433,0.3032682289|C,0. 2715716396,-0.7043087639,-1.0311595914|H,-0.1539399859,1.3487257429,-1 .8047136103|H,-0.1535896575,-1.3491510556,-1.8044082404|C,-0.833713135 3,-0.6985092491,1.4392794648|H,-0.3306046092,-1.2540956008,2.245254751 5|C,-0.8338922952,0.6987319726,1.4390837842|H,-0.3309296177,1.25467563 37,2.2449033892|H,-1.1505616693,2.4441796053,0.1967885811|H,-1.1498914 63,-2.4443756054,0.1974483475|C,-2.403837629,0.7611173013,-0.501304422 4|H,-2.3624560942,1.1438673763,-1.5556474529|H,-3.3752967456,1.1291160 618,-0.0665832294|C,-2.4036133804,-0.7618468146,-0.5011211879|H,-2.362 064034,-1.1448370793,-1.5553710717|H,-3.3749889034,-1.13002856,-0.0663 6814|C,1.4666932442,1.1397925684,-0.2571775794|O,1.9512481815,2.219844 4912,0.0402774794|O,2.1581366735,0.0003166023,0.199630268|C,1.46699563 57,-1.1394430348,-0.2569346417|O,1.9518385757,-2.2193006266,0.04075711 39||Version=IA32W-G09RevB.01|State=1-A|HF=-0.0515048|RMSD=5.681e-009|R MSF=2.184e-006|Dipole=-2.3098484,-0.00036,-0.7415328|PG=C01 [X(C10H10O 3)]||@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 12:48:07 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=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=4,30=1/3; 99//99; ---------------------- Maleic endo freeze AM1 ---------------------- Redundant internal coordinates taken from checkpoint file: C:\Users\Keir\Dropbox\Physical Computational\Diels Alder\MALEICENDOFREEZETSAM1.chk Charge = 0 Multiplicity = 1 C,0,0.2713798482,0.7041729506,-1.031308487 C,0,-1.2993523752,-1.3573641796,0.3036478359 C,0,-1.2997104637,1.3571518433,0.3032682289 C,0,0.2715716396,-0.7043087639,-1.0311595914 H,0,-0.1539399859,1.3487257429,-1.8047136103 H,0,-0.1535896575,-1.3491510556,-1.8044082404 C,0,-0.8337131353,-0.6985092491,1.4392794648 H,0,-0.3306046092,-1.2540956008,2.2452547515 C,0,-0.8338922952,0.6987319726,1.4390837842 H,0,-0.3309296177,1.2546756337,2.2449033892 H,0,-1.1505616693,2.4441796053,0.1967885811 H,0,-1.149891463,-2.4443756054,0.1974483475 C,0,-2.403837629,0.7611173013,-0.5013044224 H,0,-2.3624560942,1.1438673763,-1.5556474529 H,0,-3.3752967456,1.1291160618,-0.0665832294 C,0,-2.4036133804,-0.7618468146,-0.5011211879 H,0,-2.362064034,-1.1448370793,-1.5553710717 H,0,-3.3749889034,-1.13002856,-0.06636814 C,0,1.4666932442,1.1397925684,-0.2571775794 O,0,1.9512481815,2.2198444912,0.0402774794 O,0,2.1581366735,0.0003166023,0.199630268 C,0,1.4669956357,-1.1394430348,-0.2569346417 O,0,1.9518385757,-2.2193006266,0.0407571139 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1624 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4085 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0929 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.4892 calculate D2E/DX2 analytically ! ! R5 R(2,4) 2.1624 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.393 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.1024 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.393 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.1024 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.4905 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0929 calculate D2E/DX2 analytically ! ! R13 R(4,22) 1.4892 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.1006 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3972 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1224 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1261 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.523 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1224 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1261 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.2206 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.409 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.409 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 107.5783 calculate D2E/DX2 analytically ! ! A2 A(3,1,5) 88.6197 calculate D2E/DX2 analytically ! ! A3 A(3,1,19) 100.0211 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 126.1481 calculate D2E/DX2 analytically ! ! A5 A(4,1,19) 106.9986 calculate D2E/DX2 analytically ! ! A6 A(5,1,19) 120.5099 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 119.9729 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 119.9223 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.2571 calculate D2E/DX2 analytically ! ! A10 A(1,3,9) 96.75 calculate D2E/DX2 analytically ! ! A11 A(1,3,11) 98.0395 calculate D2E/DX2 analytically ! ! A12 A(1,3,13) 94.8361 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 119.9725 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 119.9215 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 116.2571 calculate D2E/DX2 analytically ! ! A16 A(1,4,6) 126.1488 calculate D2E/DX2 analytically ! ! A17 A(1,4,22) 106.9988 calculate D2E/DX2 analytically ! ! A18 A(6,4,22) 120.5099 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 120.7317 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 118.2165 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 120.328 calculate D2E/DX2 analytically ! ! A22 A(3,9,7) 118.2165 calculate D2E/DX2 analytically ! ! A23 A(3,9,10) 120.7316 calculate D2E/DX2 analytically ! ! A24 A(7,9,10) 120.3282 calculate D2E/DX2 analytically ! ! A25 A(3,13,14) 110.0826 calculate D2E/DX2 analytically ! ! A26 A(3,13,15) 107.456 calculate D2E/DX2 analytically ! ! A27 A(3,13,16) 113.5598 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 106.4387 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 109.9444 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 109.0787 calculate D2E/DX2 analytically ! ! A31 A(2,16,13) 113.5599 calculate D2E/DX2 analytically ! ! A32 A(2,16,17) 110.0825 calculate D2E/DX2 analytically ! ! A33 A(2,16,18) 107.4563 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 109.9444 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 109.0788 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 106.4384 calculate D2E/DX2 analytically ! ! A37 A(1,19,20) 134.7616 calculate D2E/DX2 analytically ! ! A38 A(1,19,21) 109.0177 calculate D2E/DX2 analytically ! ! A39 A(20,19,21) 116.2185 calculate D2E/DX2 analytically ! ! A40 A(19,21,22) 107.9644 calculate D2E/DX2 analytically ! ! A41 A(4,22,21) 109.0177 calculate D2E/DX2 analytically ! ! A42 A(4,22,23) 134.7618 calculate D2E/DX2 analytically ! ! A43 A(21,22,23) 116.2184 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,9) 57.5275 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,11) 179.1811 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,13) -63.41 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,9) -174.7879 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,11) -53.1344 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,13) 64.2745 calculate D2E/DX2 analytically ! ! D7 D(19,1,3,9) -54.0278 calculate D2E/DX2 analytically ! ! D8 D(19,1,3,11) 67.6257 calculate D2E/DX2 analytically ! ! D9 D(19,1,3,13) -174.9654 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,6) 101.5431 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,22) -106.7213 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -0.0016 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,22) 151.7341 calculate D2E/DX2 analytically ! ! D14 D(19,1,4,6) -151.7354 calculate D2E/DX2 analytically ! ! D15 D(19,1,4,22) 0.0002 calculate D2E/DX2 analytically ! ! D16 D(3,1,19,20) -68.9002 calculate D2E/DX2 analytically ! ! D17 D(3,1,19,21) 111.6828 calculate D2E/DX2 analytically ! ! D18 D(4,1,19,20) 179.0929 calculate D2E/DX2 analytically ! ! D19 D(4,1,19,21) -0.3241 calculate D2E/DX2 analytically ! ! D20 D(5,1,19,20) 25.4434 calculate D2E/DX2 analytically ! ! D21 D(5,1,19,21) -153.9737 calculate D2E/DX2 analytically ! ! D22 D(12,2,7,8) -1.0578 calculate D2E/DX2 analytically ! ! D23 D(12,2,7,9) 169.2263 calculate D2E/DX2 analytically ! ! D24 D(16,2,7,8) 156.0401 calculate D2E/DX2 analytically ! ! D25 D(16,2,7,9) -33.6758 calculate D2E/DX2 analytically ! ! D26 D(7,2,16,13) 32.2089 calculate D2E/DX2 analytically ! ! D27 D(7,2,16,17) 155.9637 calculate D2E/DX2 analytically ! ! D28 D(7,2,16,18) -88.5169 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,13) -169.8709 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,17) -46.1161 calculate D2E/DX2 analytically ! ! D31 D(12,2,16,18) 69.4033 calculate D2E/DX2 analytically ! ! D32 D(1,3,9,7) -65.8827 calculate D2E/DX2 analytically ! ! D33 D(1,3,9,10) 104.402 calculate D2E/DX2 analytically ! ! D34 D(11,3,9,7) -169.2288 calculate D2E/DX2 analytically ! ! D35 D(11,3,9,10) 1.056 calculate D2E/DX2 analytically ! ! D36 D(13,3,9,7) 33.6765 calculate D2E/DX2 analytically ! ! D37 D(13,3,9,10) -156.0388 calculate D2E/DX2 analytically ! ! D38 D(1,3,13,14) -55.319 calculate D2E/DX2 analytically ! ! D39 D(1,3,13,15) -170.8387 calculate D2E/DX2 analytically ! ! D40 D(1,3,13,16) 68.4359 calculate D2E/DX2 analytically ! ! D41 D(9,3,13,14) -155.968 calculate D2E/DX2 analytically ! ! D42 D(9,3,13,15) 88.5123 calculate D2E/DX2 analytically ! ! D43 D(9,3,13,16) -32.2131 calculate D2E/DX2 analytically ! ! D44 D(11,3,13,14) 46.115 calculate D2E/DX2 analytically ! ! D45 D(11,3,13,15) -69.4046 calculate D2E/DX2 analytically ! ! D46 D(11,3,13,16) 169.87 calculate D2E/DX2 analytically ! ! D47 D(1,4,22,21) 0.3237 calculate D2E/DX2 analytically ! ! D48 D(1,4,22,23) -179.0935 calculate D2E/DX2 analytically ! ! D49 D(6,4,22,21) 153.9752 calculate D2E/DX2 analytically ! ! D50 D(6,4,22,23) -25.442 calculate D2E/DX2 analytically ! ! D51 D(2,7,9,3) 0.0004 calculate D2E/DX2 analytically ! ! D52 D(2,7,9,10) -170.3249 calculate D2E/DX2 analytically ! ! D53 D(8,7,9,3) 170.3252 calculate D2E/DX2 analytically ! ! D54 D(8,7,9,10) -0.0002 calculate D2E/DX2 analytically ! ! D55 D(3,13,16,2) 0.0028 calculate D2E/DX2 analytically ! ! D56 D(3,13,16,17) -123.8271 calculate D2E/DX2 analytically ! ! D57 D(3,13,16,18) 119.8109 calculate D2E/DX2 analytically ! ! D58 D(14,13,16,2) 123.833 calculate D2E/DX2 analytically ! ! D59 D(14,13,16,17) 0.003 calculate D2E/DX2 analytically ! ! D60 D(14,13,16,18) -116.359 calculate D2E/DX2 analytically ! ! D61 D(15,13,16,2) -119.8047 calculate D2E/DX2 analytically ! ! D62 D(15,13,16,17) 116.3653 calculate D2E/DX2 analytically ! ! D63 D(15,13,16,18) 0.0033 calculate D2E/DX2 analytically ! ! D64 D(1,19,21,22) 0.5269 calculate D2E/DX2 analytically ! ! D65 D(20,19,21,22) -179.0118 calculate D2E/DX2 analytically ! ! D66 D(19,21,22,4) -0.5267 calculate D2E/DX2 analytically ! ! D67 D(19,21,22,23) 179.012 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 0.271380 0.704173 -1.031308 2 6 0 -1.299352 -1.357364 0.303648 3 6 0 -1.299710 1.357152 0.303268 4 6 0 0.271572 -0.704309 -1.031160 5 1 0 -0.153940 1.348726 -1.804714 6 1 0 -0.153590 -1.349151 -1.804408 7 6 0 -0.833713 -0.698509 1.439279 8 1 0 -0.330605 -1.254096 2.245255 9 6 0 -0.833892 0.698732 1.439084 10 1 0 -0.330930 1.254676 2.244903 11 1 0 -1.150562 2.444180 0.196789 12 1 0 -1.149891 -2.444376 0.197448 13 6 0 -2.403838 0.761117 -0.501304 14 1 0 -2.362456 1.143867 -1.555647 15 1 0 -3.375297 1.129116 -0.066583 16 6 0 -2.403613 -0.761847 -0.501121 17 1 0 -2.362064 -1.144837 -1.555371 18 1 0 -3.374989 -1.130029 -0.066368 19 6 0 1.466693 1.139793 -0.257178 20 8 0 1.951248 2.219844 0.040277 21 8 0 2.158137 0.000317 0.199630 22 6 0 1.466996 -1.139443 -0.256935 23 8 0 1.951839 -2.219301 0.040757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.915346 0.000000 3 C 2.162360 2.714516 0.000000 4 C 1.408482 2.162405 2.915346 0.000000 5 H 1.092932 3.616639 2.399260 2.234815 0.000000 6 H 2.234820 2.399321 3.616624 1.092931 2.697877 7 C 3.048369 1.393043 2.394456 2.706429 3.895735 8 H 3.864333 2.172320 3.395452 3.376355 4.817482 9 C 2.706380 2.394452 1.393047 3.048389 3.377432 10 H 3.376299 3.395448 2.172322 3.864352 4.054574 11 H 2.560813 3.805955 1.102367 3.666510 2.489836 12 H 3.666499 1.102366 3.805950 2.560833 4.403202 13 C 2.727808 2.521071 1.490534 3.096132 2.665745 14 H 2.721278 3.292921 2.151856 3.260206 2.231937 15 H 3.795988 3.260245 2.120577 4.194223 3.666942 16 C 3.096111 1.490532 2.521071 2.727795 3.348865 17 H 3.260139 2.151854 3.292884 2.721195 3.340036 18 H 4.194212 2.120580 3.260288 3.795980 4.420546 19 C 1.489234 3.768465 2.830960 2.329823 2.250549 20 O 2.503500 4.840681 3.373742 3.538356 2.931665 21 O 2.360185 3.715958 3.715972 2.360184 3.343845 22 C 2.329822 2.830976 3.768485 1.489230 3.348736 23 O 3.538356 3.373765 4.840712 2.503498 4.535513 6 7 8 9 10 6 H 0.000000 7 C 3.377486 0.000000 8 H 4.054644 1.100632 0.000000 9 C 3.895751 1.397241 2.171807 0.000000 10 H 4.817498 2.171809 2.508771 1.100632 0.000000 11 H 4.403192 3.394211 4.306481 2.165679 2.506290 12 H 2.489892 2.165678 2.506294 3.394207 4.306478 13 C 3.348870 2.891655 3.987852 2.496743 3.475947 14 H 3.340077 3.834188 4.932089 3.391617 4.310866 15 H 4.420548 3.473828 4.504935 2.985130 3.824514 16 C 2.665725 2.496749 3.475954 2.891662 3.987861 17 H 2.231843 3.391607 4.310861 3.834164 4.932064 18 H 3.666908 2.985174 3.824561 3.473892 4.505007 19 C 3.348743 3.398410 3.901685 2.892150 3.083027 20 O 4.535519 4.269661 4.705001 3.468061 3.316664 21 O 3.343847 3.313043 3.457161 3.313045 3.457168 22 C 2.250544 2.892201 3.083093 3.398448 3.901735 23 O 2.931659 3.468136 3.316772 4.269722 4.705083 11 12 13 14 15 11 H 0.000000 12 H 4.888555 0.000000 13 C 2.211500 3.512239 0.000000 14 H 2.496103 4.173625 1.122430 0.000000 15 H 2.597730 4.218055 1.126117 1.800938 0.000000 16 C 3.512239 2.211497 1.522964 2.178409 2.169961 17 H 4.173589 2.496105 2.178409 2.288705 2.900688 18 H 4.218091 2.597723 2.169962 2.900651 2.259145 19 C 2.959313 4.460881 3.896666 4.043319 4.845751 20 O 3.113848 5.603278 4.624713 4.723637 5.438124 21 O 4.113388 4.113341 4.677792 4.982416 5.653666 22 C 4.460922 2.959292 4.319166 4.643798 5.350737 23 O 5.603328 3.113830 5.305529 5.698469 6.292995 16 17 18 19 20 16 C 0.000000 17 H 1.122431 0.000000 18 H 1.126117 1.800935 0.000000 19 C 4.319145 4.643729 5.350737 0.000000 20 O 5.305508 5.698407 6.292998 1.220568 0.000000 21 O 4.677768 4.982331 5.653664 1.408962 2.234838 22 C 3.896642 4.043224 4.845742 2.279236 3.407000 23 O 4.624691 4.723542 5.438114 3.406998 4.439145 21 22 23 21 O 0.000000 22 C 1.408964 0.000000 23 O 2.234838 1.220568 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 0.277291 0.704229 -1.026187 2 6 0 -1.303438 -1.357260 0.296990 3 6 0 -1.303468 1.357256 0.296899 4 6 0 0.277313 -0.704252 -1.026188 5 1 0 -0.142267 1.348916 -1.802622 6 1 0 -0.142243 -1.348961 -1.802604 7 6 0 -0.846062 -0.698582 1.436078 8 1 0 -0.348946 -1.254315 2.245662 9 6 0 -0.846072 0.698659 1.436031 10 1 0 -0.348967 1.254456 2.245577 11 1 0 -1.153412 2.444277 0.191633 12 1 0 -1.153332 -2.444278 0.191773 13 6 0 -2.401735 0.761440 -0.515814 14 1 0 -2.352575 1.144297 -1.569784 15 1 0 -3.376313 1.129510 -0.088191 16 6 0 -2.401695 -0.761524 -0.515793 17 1 0 -2.352460 -1.144407 -1.569751 18 1 0 -3.376277 -1.129635 -0.088216 19 6 0 1.466946 1.139622 -0.243263 20 8 0 1.949436 2.219584 0.057854 21 8 0 2.154884 0.000014 0.218482 22 6 0 1.466974 -1.139613 -0.243262 23 8 0 1.949490 -2.219561 0.057862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577982 0.8581109 0.6509613 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 468.6232616981 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: C:\Users\Keir\Dropbox\Physical Computational\Diels Alder\MALEICENDOFREEZETSAM1.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) = -0.515048018861E-01 A.U. after 2 cycles Convg = 0.1248D-08 -V/T = 0.9989 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 -1.44115 -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 -0.64851 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 -0.44567 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 4.206883 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083420 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083426 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206902 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826731 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826730 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 C 4.150358 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847285 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.150351 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847285 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861276 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861276 13 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140038 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909898 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900622 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140038 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909898 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900622 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678883 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265264 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258666 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678882 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265265 Mulliken atomic charges: 1 1 C -0.206883 2 C -0.083420 3 C -0.083426 4 C -0.206902 5 H 0.173269 6 H 0.173270 7 C -0.150358 8 H 0.152715 9 C -0.150351 10 H 0.152715 11 H 0.138724 12 H 0.138724 13 C -0.140038 14 H 0.090102 15 H 0.099378 16 C -0.140038 17 H 0.090102 18 H 0.099378 19 C 0.321117 20 O -0.265264 21 O -0.258666 22 C 0.321118 23 O -0.265265 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033614 2 C 0.055304 3 C 0.055298 4 C -0.033633 7 C 0.002357 9 C 0.002364 13 C 0.049442 16 C 0.049442 19 C 0.321117 20 O -0.265264 21 O -0.258666 22 C 0.321118 23 O -0.265265 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.150656 2 C -0.066507 3 C -0.066549 4 C -0.150722 5 H 0.116795 6 H 0.116802 7 C -0.189009 8 H 0.147449 9 C -0.188980 10 H 0.147450 11 H 0.098176 12 H 0.098173 13 C -0.041893 14 H 0.036084 15 H 0.050499 16 C -0.041898 17 H 0.036083 18 H 0.050500 19 C 1.114987 20 O -0.711019 21 O -0.809747 22 C 1.115009 23 O -0.711027 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033861 2 C 0.031666 3 C 0.031628 4 C -0.033920 5 H 0.000000 6 H 0.000000 7 C -0.041560 8 H 0.000000 9 C -0.041530 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.044690 14 H 0.000000 15 H 0.000000 16 C 0.044685 17 H 0.000000 18 H 0.000000 19 C 1.114987 20 O -0.711019 21 O -0.809747 22 C 1.115009 23 O -0.711027 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= 4.686232616981D+02 E-N=-8.394498647531D+02 KE=-4.711709111809D+01 Exact polarizability: 98.587 -0.001 121.594 -0.848 0.000 82.628 Approx polarizability: 66.324 -0.001 116.029 -0.814 0.001 72.225 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 --- -806.3671 -1.6924 -1.6347 -0.4392 -0.0104 0.4762 Low frequencies --- 1.3757 62.4240 111.7393 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -806.3671 62.4240 111.7393 Red. masses -- 6.7023 4.3327 6.8014 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5688 1.5334 3.4379 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 2 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 3 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 4 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 5 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 6 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 7 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 8 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 9 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 10 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 11 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 12 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 13 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 14 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 15 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 16 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 17 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 18 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 19 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 20 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 21 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 22 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 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 -- 113.6024 166.3815 188.0565 Red. masses -- 7.1837 15.5206 2.2255 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 -0.02 -0.18 -0.05 0.00 0.00 0.02 -0.01 -0.02 0.00 2 6 -0.11 0.07 0.06 -0.02 0.00 0.01 0.09 0.05 -0.03 3 6 0.11 0.07 -0.06 -0.02 0.00 0.01 -0.09 0.05 0.03 4 6 0.02 -0.18 0.05 0.00 0.00 0.02 0.01 -0.02 0.00 5 1 -0.02 -0.26 -0.12 -0.04 0.00 0.04 -0.06 -0.02 0.04 6 1 0.02 -0.26 0.12 -0.04 0.00 0.04 0.06 -0.02 -0.04 7 6 -0.07 0.08 0.04 -0.05 0.00 0.01 0.02 0.08 0.00 8 1 -0.15 0.07 0.08 -0.07 0.00 0.03 0.00 0.09 0.02 9 6 0.07 0.08 -0.04 -0.05 0.00 0.01 -0.02 0.08 0.00 10 1 0.15 0.07 -0.08 -0.07 0.00 0.03 0.00 0.09 -0.02 11 1 0.24 0.05 -0.13 -0.01 0.00 0.01 -0.11 0.05 -0.03 12 1 -0.24 0.05 0.13 -0.01 0.00 0.01 0.11 0.05 0.03 13 6 0.02 0.14 0.02 -0.01 0.00 -0.02 -0.13 -0.01 0.12 14 1 -0.06 0.16 0.02 0.01 0.00 -0.02 -0.38 0.17 0.18 15 1 0.07 0.16 0.12 -0.01 0.00 -0.04 -0.11 -0.24 0.37 16 6 -0.02 0.14 -0.02 -0.01 0.00 -0.02 0.13 -0.01 -0.12 17 1 0.06 0.16 -0.02 0.01 0.00 -0.02 0.38 0.17 -0.18 18 1 -0.07 0.16 -0.12 -0.01 0.00 -0.04 0.11 -0.24 -0.37 19 6 -0.11 -0.08 0.02 0.07 0.00 -0.08 -0.01 -0.03 0.00 20 8 -0.32 -0.02 0.15 -0.21 0.01 0.36 0.01 -0.04 -0.01 21 8 0.00 -0.01 0.00 0.44 0.00 -0.64 0.00 -0.03 0.00 22 6 0.11 -0.08 -0.02 0.07 0.00 -0.08 0.01 -0.03 0.00 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 -- 221.7836 241.4476 340.3443 Red. masses -- 4.0735 3.2212 3.0427 Frc consts -- 0.1181 0.1106 0.2077 IR Inten -- 4.6960 0.6169 0.4191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.07 0.00 -0.07 -0.01 -0.09 0.00 0.14 2 6 0.10 0.00 0.09 0.16 0.08 -0.15 -0.08 -0.03 0.07 3 6 0.10 0.00 0.09 -0.16 0.08 0.15 -0.08 0.03 0.07 4 6 -0.02 0.00 -0.07 0.00 -0.07 0.01 -0.09 0.00 0.14 5 1 -0.04 0.01 -0.05 -0.08 -0.06 0.05 -0.07 0.00 0.13 6 1 -0.04 -0.01 -0.05 0.08 -0.06 -0.05 -0.07 0.00 0.13 7 6 -0.09 0.00 0.17 0.12 0.02 -0.08 0.15 0.00 -0.05 8 1 -0.24 0.00 0.26 0.24 0.00 -0.17 0.31 0.00 -0.14 9 6 -0.09 0.00 0.17 -0.12 0.02 0.08 0.15 0.00 -0.05 10 1 -0.24 0.00 0.26 -0.24 0.00 0.17 0.31 0.00 -0.14 11 1 0.14 0.00 0.11 -0.16 0.08 0.20 -0.21 0.06 0.15 12 1 0.14 0.00 0.11 0.16 0.08 -0.20 -0.21 -0.06 0.15 13 6 0.22 0.00 -0.07 0.02 0.07 -0.06 0.07 0.00 -0.11 14 1 0.36 0.00 -0.06 0.28 -0.01 -0.08 0.28 -0.01 -0.11 15 1 0.15 -0.01 -0.22 -0.09 0.13 -0.35 -0.03 0.00 -0.33 16 6 0.22 0.00 -0.07 -0.02 0.07 0.06 0.07 0.00 -0.11 17 1 0.36 0.00 -0.06 -0.28 -0.01 0.08 0.28 0.01 -0.11 18 1 0.15 0.01 -0.22 0.09 0.13 0.35 -0.03 0.00 -0.33 19 6 -0.05 0.00 -0.05 -0.03 -0.05 -0.02 -0.04 0.00 0.06 20 8 -0.10 0.02 -0.05 -0.05 -0.03 -0.04 -0.03 0.02 -0.04 21 8 -0.07 0.00 -0.02 0.00 -0.03 0.00 0.03 0.00 -0.03 22 6 -0.05 0.00 -0.05 0.03 -0.05 0.02 -0.04 0.00 0.06 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 -- 392.2917 447.5286 492.3697 Red. masses -- 10.8458 7.7056 2.1132 Frc consts -- 0.9834 0.9093 0.3018 IR Inten -- 18.4974 0.2209 0.3115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.02 -0.10 -0.20 0.02 0.32 0.00 -0.01 -0.02 2 6 -0.03 -0.01 0.06 -0.06 0.00 0.07 -0.09 -0.03 0.06 3 6 -0.03 0.01 0.06 0.06 0.00 -0.07 0.09 -0.03 -0.06 4 6 -0.17 -0.02 -0.10 0.20 0.02 -0.32 0.00 -0.01 0.02 5 1 -0.20 -0.01 -0.11 -0.09 0.18 0.37 0.03 -0.05 -0.07 6 1 -0.20 0.01 -0.11 0.09 0.18 -0.37 -0.03 -0.05 0.07 7 6 0.04 0.00 0.03 0.03 0.02 0.00 0.17 0.01 -0.08 8 1 0.07 0.00 0.01 0.10 0.06 -0.02 0.53 0.06 -0.26 9 6 0.04 0.00 0.03 -0.03 0.02 0.00 -0.17 0.01 0.08 10 1 0.07 0.00 0.01 -0.10 0.06 0.02 -0.53 0.06 0.26 11 1 -0.10 0.02 0.12 0.02 0.02 -0.02 0.13 -0.03 -0.06 12 1 -0.10 -0.02 0.12 -0.02 0.02 0.02 -0.13 -0.03 0.06 13 6 0.05 0.00 -0.05 0.00 0.04 -0.03 0.01 0.01 0.01 14 1 0.17 -0.01 -0.05 -0.03 0.01 -0.04 -0.14 0.04 0.02 15 1 -0.01 0.00 -0.18 0.02 0.08 -0.01 0.09 0.01 0.19 16 6 0.05 0.00 -0.05 0.00 0.04 0.03 -0.01 0.01 -0.01 17 1 0.17 0.01 -0.05 0.03 0.01 0.04 0.14 0.04 -0.02 18 1 -0.01 0.00 -0.18 -0.02 0.08 0.01 -0.09 0.01 -0.19 19 6 -0.14 0.01 -0.11 -0.13 -0.08 0.29 0.00 0.01 -0.02 20 8 0.32 -0.28 0.22 -0.03 0.01 -0.16 0.01 0.00 0.02 21 8 -0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 0.01 0.00 22 6 -0.14 -0.01 -0.11 0.13 -0.08 -0.29 0.00 0.01 0.02 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 -- 549.6556 583.2004 600.5813 Red. masses -- 6.4142 5.5391 5.4333 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8652 0.8280 0.7993 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.13 0.01 -0.06 -0.05 0.02 0.04 0.01 -0.05 2 6 -0.04 0.02 -0.04 -0.09 0.06 -0.12 -0.05 0.31 0.02 3 6 0.04 0.02 0.04 0.09 0.06 0.12 -0.05 -0.31 0.02 4 6 -0.19 0.13 -0.01 0.06 -0.05 -0.02 0.04 -0.01 -0.05 5 1 0.32 0.33 0.11 -0.12 -0.09 0.01 0.06 0.00 -0.06 6 1 -0.32 0.33 -0.11 0.12 -0.09 -0.01 0.06 0.00 -0.06 7 6 -0.01 0.06 -0.06 -0.10 0.18 -0.17 0.11 0.02 0.19 8 1 0.05 0.02 -0.12 -0.09 0.04 -0.26 0.15 -0.19 0.01 9 6 0.01 0.06 0.06 0.10 0.18 0.17 0.11 -0.02 0.19 10 1 -0.05 0.02 0.12 0.09 0.04 0.26 0.15 0.19 0.01 11 1 -0.03 0.02 -0.02 -0.06 0.06 -0.06 -0.07 -0.30 0.00 12 1 0.03 0.02 0.02 0.06 0.06 0.06 -0.07 0.30 0.00 13 6 0.06 -0.09 0.06 0.18 -0.20 0.12 -0.15 -0.03 -0.11 14 1 0.05 -0.05 0.07 0.28 -0.17 0.12 0.11 0.03 -0.08 15 1 0.08 -0.10 0.12 0.19 -0.14 0.08 -0.16 0.13 -0.28 16 6 -0.06 -0.09 -0.06 -0.18 -0.20 -0.12 -0.15 0.03 -0.11 17 1 -0.05 -0.05 -0.07 -0.28 -0.17 -0.12 0.11 -0.03 -0.08 18 1 -0.08 -0.10 -0.12 -0.19 -0.14 -0.08 -0.16 -0.13 -0.28 19 6 0.23 -0.13 0.04 -0.09 0.04 0.00 0.07 0.00 -0.08 20 8 -0.19 0.09 -0.09 0.05 -0.03 0.02 -0.02 0.01 0.02 21 8 0.00 -0.20 0.00 0.00 0.06 0.00 -0.01 0.00 0.06 22 6 -0.23 -0.13 -0.04 0.09 0.04 0.00 0.07 0.00 -0.08 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 -- 677.8535 698.3405 732.3206 Red. masses -- 7.2714 12.1321 5.9006 Frc consts -- 1.9685 3.4859 1.8645 IR Inten -- 6.6278 1.3982 5.9367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 2 6 -0.03 -0.11 0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 3 6 -0.03 0.11 0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 4 6 -0.05 -0.03 0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 5 1 -0.31 -0.09 0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.20 6 1 -0.31 0.09 0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 7 6 -0.01 0.01 -0.05 0.00 0.00 0.01 0.01 0.00 -0.01 8 1 -0.02 0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 9 6 -0.01 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 0.01 10 1 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 11 1 -0.21 0.15 0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 12 1 -0.21 -0.15 0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 13 6 0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 14 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 15 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 16 6 0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 17 1 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 18 1 -0.02 0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 19 6 0.26 0.04 -0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 20 8 -0.05 0.06 0.09 0.13 0.37 0.06 0.09 0.10 -0.03 21 8 -0.13 0.00 0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 22 6 0.26 -0.04 -0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 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 -- 773.3491 800.3304 801.8198 Red. masses -- 6.3598 1.2579 1.1393 Frc consts -- 2.2410 0.4747 0.4315 IR Inten -- 2.2957 0.9132 62.5780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 2 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 3 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 5 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 6 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 7 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 8 1 0.04 -0.03 -0.01 -0.12 0.02 0.06 0.40 0.06 -0.22 9 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 10 1 -0.04 -0.03 0.01 -0.12 -0.02 0.06 0.40 -0.06 -0.22 11 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 12 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 13 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 14 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 15 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 16 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 17 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 18 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 19 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 20 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 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 -- 879.6789 895.8379 974.0082 Red. masses -- 1.5251 1.1396 1.5961 Frc consts -- 0.6953 0.5388 0.8921 IR Inten -- 1.6596 15.7482 0.1923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 2 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 0.01 0.08 -0.01 3 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 -0.01 0.08 0.01 4 6 0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 5 1 0.02 0.06 0.00 0.35 -0.09 -0.31 -0.30 0.15 0.31 6 1 -0.02 0.06 0.00 0.35 0.09 -0.31 0.30 0.15 -0.31 7 6 0.01 0.04 -0.08 -0.05 0.01 0.04 0.10 -0.04 0.03 8 1 -0.17 0.01 0.01 0.35 0.05 -0.18 -0.22 -0.05 0.21 9 6 -0.01 0.04 0.08 -0.05 -0.01 0.04 -0.10 -0.04 -0.03 10 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 0.22 -0.05 -0.21 11 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 0.32 0.01 -0.14 12 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 -0.32 0.01 0.14 13 6 -0.07 0.02 0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 14 1 0.12 0.02 0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 15 1 -0.15 0.02 -0.19 0.01 -0.11 0.09 0.12 -0.03 0.14 16 6 0.07 0.02 -0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 17 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 18 1 0.15 0.02 0.20 0.01 0.11 0.09 -0.12 -0.03 -0.14 19 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 20 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 22 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 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 -- 980.7641 982.9053 995.1579 Red. masses -- 1.3121 1.4262 1.8995 Frc consts -- 0.7436 0.8118 1.1083 IR Inten -- 1.7851 6.1673 0.0643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 0.01 0.04 2 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 0.12 0.00 3 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 0.12 0.00 4 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 0.01 -0.04 5 1 0.24 -0.18 -0.27 0.22 -0.11 -0.22 0.34 -0.15 -0.31 6 1 0.24 0.18 -0.27 -0.22 -0.11 0.22 -0.33 -0.15 0.31 7 6 0.05 0.00 0.00 0.11 0.02 -0.07 0.04 -0.06 0.08 8 1 -0.19 -0.01 0.14 -0.49 -0.03 0.26 0.10 -0.08 0.02 9 6 0.05 0.00 0.00 -0.11 0.02 0.07 -0.04 -0.06 -0.08 10 1 -0.19 0.01 0.15 0.49 -0.03 -0.26 -0.10 -0.08 -0.02 11 1 0.38 -0.05 -0.23 -0.20 0.03 0.14 0.26 0.06 -0.14 12 1 0.38 0.05 -0.23 0.20 0.03 -0.14 -0.26 0.06 0.14 13 6 -0.01 0.03 -0.03 0.02 0.01 -0.01 0.00 -0.04 0.08 14 1 -0.05 0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 0.08 15 1 -0.07 -0.16 0.01 0.04 0.01 0.06 -0.11 -0.13 -0.14 16 6 -0.01 -0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 -0.08 17 1 -0.05 -0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 -0.08 18 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 0.11 -0.13 0.14 19 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 20 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 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 -- 1058.7394 1060.4029 1071.3769 Red. masses -- 2.1779 1.6521 1.9841 Frc consts -- 1.4384 1.0945 1.3419 IR Inten -- 1.7680 2.3228 7.1401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 0.09 2 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 3 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 4 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 -0.09 5 1 -0.05 0.20 0.11 -0.06 0.19 0.22 0.56 0.30 0.08 6 1 -0.05 -0.20 0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 7 6 0.01 0.02 0.02 0.05 0.00 0.04 -0.02 0.00 0.00 8 1 0.09 0.16 0.08 0.03 0.20 0.18 0.03 0.02 -0.02 9 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 10 1 0.09 -0.16 0.08 -0.03 0.20 -0.18 -0.03 0.02 0.02 11 1 0.25 0.09 0.45 -0.21 0.01 0.08 0.04 -0.03 -0.04 12 1 0.25 -0.09 0.45 0.22 0.01 -0.08 -0.04 -0.03 0.04 13 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 14 1 -0.08 0.18 -0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 15 1 -0.08 0.17 -0.08 -0.11 0.08 -0.20 0.09 0.00 0.15 16 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 17 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 18 1 -0.08 -0.17 -0.08 0.11 0.07 0.20 -0.09 0.00 -0.15 19 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 20 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 21 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 22 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 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 -- 1094.0672 1099.5465 1099.6971 Red. masses -- 1.6011 2.3276 1.7800 Frc consts -- 1.1291 1.6580 1.2683 IR Inten -- 5.1858 7.7837 13.9649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 -0.06 0.12 0.01 0.10 0.04 -0.02 -0.01 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 4 6 -0.11 -0.03 -0.06 0.12 -0.01 0.10 -0.04 -0.02 0.01 5 1 0.27 0.55 0.16 0.43 0.42 0.28 -0.01 0.12 0.14 6 1 0.27 -0.55 0.16 0.43 -0.42 0.28 0.01 0.12 -0.14 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 8 1 -0.02 -0.03 -0.01 0.00 0.01 0.01 -0.14 -0.34 -0.19 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 10 1 -0.02 0.03 -0.01 0.00 -0.01 0.01 0.14 -0.34 0.19 11 1 0.03 -0.03 -0.16 0.03 0.00 0.05 -0.05 0.11 0.16 12 1 0.03 0.03 -0.16 0.03 0.00 0.05 0.05 0.11 -0.16 13 6 0.03 -0.03 0.02 -0.01 0.02 0.00 -0.10 -0.01 -0.02 14 1 0.06 0.05 0.05 0.01 0.03 0.01 -0.08 -0.25 -0.10 15 1 -0.05 -0.19 -0.01 0.01 0.03 0.03 -0.23 -0.18 -0.22 16 6 0.03 0.03 0.02 -0.01 -0.02 -0.01 0.10 -0.01 0.02 17 1 0.06 -0.05 0.05 0.01 -0.03 0.01 0.08 -0.25 0.10 18 1 -0.05 0.19 -0.01 0.01 -0.03 0.03 0.23 -0.18 0.22 19 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 20 8 0.02 0.06 0.02 -0.04 -0.06 -0.02 0.00 -0.02 0.00 21 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 0.06 0.00 22 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 23 8 0.02 -0.06 0.02 -0.04 0.06 -0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4650 1170.7369 1182.0145 Red. masses -- 1.2127 1.1503 1.2224 Frc consts -- 0.9705 0.9289 1.0062 IR Inten -- 1.6777 1.5628 0.7488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 2 6 -0.01 -0.04 0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 3 6 -0.01 0.04 0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 4 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 5 1 0.12 0.06 -0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 6 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 7 6 0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 8 1 0.03 -0.01 0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 9 6 0.02 0.03 0.04 0.00 -0.01 0.00 0.01 0.02 0.04 10 1 0.03 0.01 0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 11 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 12 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 13 6 0.00 0.00 -0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 14 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 15 1 0.22 0.36 0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 16 6 0.00 0.00 -0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 17 1 -0.26 0.35 -0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 18 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 1201.5416 1204.1049 1208.9200 Red. masses -- 1.4138 1.1499 3.0644 Frc consts -- 1.2025 0.9823 2.6387 IR Inten -- 1.1211 33.2372 233.8786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.05 -0.02 2 6 -0.03 0.08 0.02 0.01 0.01 0.02 0.02 0.00 0.00 3 6 -0.03 -0.08 0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 4 6 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.05 0.02 5 1 0.07 -0.01 -0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 6 1 0.07 0.01 -0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 7 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 8 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 9 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 10 1 0.04 -0.56 0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 11 1 0.14 -0.09 0.15 -0.33 0.01 -0.46 -0.19 0.00 -0.31 12 1 0.14 0.09 0.15 0.33 0.01 0.46 0.19 0.00 0.31 13 6 0.02 -0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 14 1 0.02 -0.08 -0.01 0.06 0.21 0.06 0.02 0.13 0.04 15 1 0.13 0.12 0.13 0.01 -0.01 0.00 0.03 0.04 0.01 16 6 0.02 0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 17 1 0.02 0.08 -0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 18 1 0.13 -0.11 0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 19 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 20 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 21 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 22 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 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 -- 1240.4263 1306.5477 1335.6780 Red. masses -- 1.1164 2.8467 1.3215 Frc consts -- 1.0121 2.8631 1.3891 IR Inten -- 2.6932 10.9587 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 2 6 0.00 0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 3 6 0.00 -0.02 0.01 0.02 0.00 0.00 0.05 0.02 0.06 4 6 -0.02 0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 5 1 0.03 0.00 -0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 6 1 0.03 0.00 -0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 7 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 8 1 -0.02 -0.04 -0.03 0.01 0.08 0.05 0.07 0.39 0.22 9 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 10 1 -0.02 0.04 -0.03 -0.01 0.08 -0.05 -0.07 0.39 -0.22 11 1 -0.17 -0.01 -0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 12 1 -0.17 0.01 -0.20 0.05 0.01 0.02 0.21 0.02 0.30 13 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 14 1 0.25 0.39 0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 15 1 0.19 0.35 0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 16 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 17 1 0.25 -0.39 0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 18 1 0.19 -0.35 0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 19 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 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 -- 1391.4383 1391.4807 1403.8588 Red. masses -- 1.1131 8.0483 1.4333 Frc consts -- 1.2697 9.1815 1.6643 IR Inten -- 2.6362 207.6045 10.5568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.12 0.02 0.08 0.00 0.00 -0.01 2 6 -0.01 0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.04 0.00 3 6 0.01 0.02 0.01 0.00 0.01 -0.01 0.02 0.04 0.00 4 6 0.00 0.00 0.00 0.12 -0.02 0.08 0.00 0.00 -0.01 5 1 0.03 0.02 0.00 0.23 0.24 0.18 -0.04 -0.02 0.00 6 1 -0.03 0.02 0.00 0.23 -0.24 0.18 -0.04 0.02 0.00 7 6 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 -0.02 0.02 8 1 0.01 0.04 0.03 0.00 -0.01 0.01 0.01 -0.04 0.00 9 6 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 0.02 0.02 10 1 -0.01 0.04 -0.03 0.00 0.01 0.01 0.01 0.04 0.00 11 1 0.02 0.01 0.01 0.03 0.01 0.02 0.10 0.04 0.10 12 1 -0.02 0.01 -0.01 0.03 -0.01 0.02 0.10 -0.04 0.10 13 6 0.03 -0.05 0.02 -0.02 0.00 -0.01 -0.08 -0.08 -0.05 14 1 -0.44 0.24 0.08 0.16 -0.06 -0.02 0.48 -0.12 -0.03 15 1 -0.07 0.25 -0.41 0.02 -0.08 0.14 0.11 -0.17 0.42 16 6 -0.03 -0.05 -0.02 -0.02 0.01 -0.01 -0.08 0.08 -0.05 17 1 0.44 0.24 -0.08 0.15 0.06 -0.02 0.48 0.12 -0.03 18 1 0.07 0.25 0.41 0.02 0.08 0.14 0.11 0.17 0.42 19 6 0.00 0.00 0.00 -0.34 0.22 -0.24 0.02 -0.01 0.01 20 8 0.00 0.00 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.28 0.00 0.19 -0.01 0.00 -0.01 22 6 0.00 0.00 0.00 -0.34 -0.22 -0.24 0.02 0.01 0.01 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 -- 1408.2434 1441.4005 1480.0640 Red. masses -- 2.1020 2.3166 5.6591 Frc consts -- 2.4561 2.8358 7.3039 IR Inten -- 1.5215 3.1188 98.2160 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 2 6 -0.03 0.05 -0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 3 6 -0.03 -0.05 -0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 5 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 6 1 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 7 6 0.00 0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.08 8 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 9 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 10 1 0.00 -0.07 0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 11 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 12 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 13 6 0.03 0.21 0.02 0.14 0.11 0.11 0.05 0.00 0.02 14 1 0.21 -0.37 -0.16 -0.26 -0.35 -0.10 0.08 0.10 0.05 15 1 -0.05 -0.34 0.25 -0.17 -0.30 -0.19 0.13 0.16 0.09 16 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 17 1 0.21 0.37 -0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 18 1 -0.05 0.34 0.25 0.17 -0.30 0.19 0.13 -0.16 0.09 19 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 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 -- 1544.9611 1672.5188 1695.4021 Red. masses -- 4.5390 9.5413 8.4344 Frc consts -- 6.3832 15.7254 14.2840 IR Inten -- 2.8010 13.5524 18.2353 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.01 -0.33 -0.03 0.02 0.00 0.00 2 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 0.21 0.13 0.34 3 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 -0.21 0.13 -0.34 4 6 0.01 -0.06 0.00 0.01 0.33 -0.03 -0.02 -0.01 0.00 5 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 -0.05 0.01 0.04 6 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 0.05 0.01 -0.04 7 6 -0.05 0.24 -0.11 0.07 0.43 0.17 -0.14 -0.19 -0.31 8 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 -0.04 0.30 0.00 9 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 0.14 -0.19 0.31 10 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 0.04 0.30 0.00 11 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 0.11 0.15 0.08 12 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 -0.11 0.15 -0.08 13 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 0.07 0.01 0.06 14 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 0.14 0.05 0.04 15 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 0.03 0.01 0.04 16 6 -0.06 0.03 -0.06 0.03 0.01 0.01 -0.07 0.01 -0.06 17 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 -0.14 0.05 -0.04 18 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 -0.03 0.01 -0.04 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 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 -- 2099.3526 2175.7820 2985.5540 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1668 35.9182 5.7043 IR Inten -- 616.7977 199.7924 0.5079 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.03 -0.06 0.01 -0.04 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 -0.03 0.04 -0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 5 1 0.00 -0.02 -0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 6 1 0.00 -0.02 0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 12 1 0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 -0.20 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 0.20 19 6 -0.27 -0.49 -0.17 0.24 0.53 0.15 0.00 0.00 0.00 20 8 0.15 0.34 0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 6 0.27 -0.49 0.17 0.24 -0.53 0.15 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 -- 3008.0722 3078.3843 3079.2741 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2892 6.3386 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 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 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 0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 14 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 -0.04 -0.18 0.54 15 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 0.36 -0.13 -0.18 16 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 17 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 0.04 -0.18 -0.53 18 1 0.51 0.20 -0.21 0.34 0.12 -0.17 -0.36 -0.13 0.18 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 -- 3164.4597 3165.4271 3179.5130 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3608 6.4201 IR Inten -- 49.6872 10.4999 46.0237 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 0.01 -0.05 -0.01 -0.01 0.05 0.01 0.00 0.01 0.00 3 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 6 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 7 6 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.02 0.03 -0.04 8 1 0.07 -0.08 0.12 -0.08 0.10 -0.14 0.31 -0.35 0.51 9 6 0.01 0.01 0.01 0.01 0.00 0.01 0.02 0.03 0.04 10 1 -0.07 -0.08 -0.12 -0.08 -0.10 -0.14 -0.31 -0.35 -0.51 11 1 0.10 0.68 -0.07 0.09 0.67 -0.07 -0.02 -0.16 0.02 12 1 -0.09 0.67 0.07 0.10 -0.67 -0.07 0.02 -0.16 -0.02 13 6 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 1 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 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8833 3220.1606 3226.9717 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6017 6.6718 IR Inten -- 73.8765 52.8140 86.2488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 2 6 0.00 0.02 0.00 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 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 5 1 0.01 -0.02 0.02 0.28 -0.42 0.50 0.27 -0.42 0.50 6 1 0.01 0.02 0.02 -0.27 -0.42 -0.50 0.27 0.42 0.50 7 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 9 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 11 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 12 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 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 -- 1434.841652103.156112772.42467 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 485715.2 (Joules/Mol) 116.08872 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.81 160.77 163.45 239.39 270.57 (Kelvin) 319.10 347.39 489.68 564.42 643.89 708.41 790.83 839.09 864.10 975.28 1004.75 1053.64 1112.68 1151.50 1153.64 1265.66 1288.91 1401.38 1411.10 1414.18 1431.81 1523.29 1525.68 1541.47 1574.12 1582.00 1582.22 1676.84 1684.43 1700.65 1728.75 1732.44 1739.36 1784.69 1879.83 1921.74 2001.97 2002.03 2019.84 2026.15 2073.85 2129.48 2222.85 2406.38 2439.30 3020.50 3130.46 4295.54 4327.94 4429.10 4430.38 4552.95 4554.34 4574.60 4589.52 4633.09 4642.89 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 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 99.503 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 3.238 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 1.944 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 0.340004D-68 -68.468515 -157.654583 Total V=0 0.421701D+17 16.625004 38.280487 Vib (Bot) 0.351605D-82 -82.453945 -189.857225 Vib (Bot) 1 0.330711D+01 0.519449 1.196076 Vib (Bot) 2 0.183226D+01 0.262987 0.605550 Vib (Bot) 3 0.180148D+01 0.255630 0.588609 Vib (Bot) 4 0.121264D+01 0.083733 0.192803 Vib (Bot) 5 0.106501D+01 0.027352 0.062980 Vib (Bot) 6 0.891208D+00 -0.050021 -0.115177 Vib (Bot) 7 0.811568D+00 -0.090675 -0.208787 Vib (Bot) 8 0.545461D+00 -0.263236 -0.606124 Vib (Bot) 9 0.456895D+00 -0.340183 -0.783301 Vib (Bot) 10 0.383955D+00 -0.415720 -0.957230 Vib (Bot) 11 0.336054D+00 -0.473591 -1.090484 Vib (Bot) 12 0.285605D+00 -0.544234 -1.253145 Vib (Bot) 13 0.260448D+00 -0.584279 -1.345352 Vib (Bot) 14 0.248477D+00 -0.604714 -1.392406 Vib (V=0) 0.436088D+03 2.639574 6.077845 Vib (V=0) 1 0.384470D+01 0.584862 1.346695 Vib (V=0) 2 0.239926D+01 0.380077 0.875159 Vib (V=0) 3 0.236958D+01 0.374672 0.862713 Vib (V=0) 4 0.181168D+01 0.258082 0.594255 Vib (V=0) 5 0.167654D+01 0.224413 0.516730 Vib (V=0) 6 0.152189D+01 0.182382 0.419951 Vib (V=0) 7 0.145323D+01 0.162334 0.373787 Vib (V=0) 8 0.123995D+01 0.093405 0.215072 Vib (V=0) 9 0.117731D+01 0.070892 0.163235 Vib (V=0) 10 0.113041D+01 0.053237 0.122584 Vib (V=0) 11 0.110244D+01 0.042354 0.097525 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061816 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 0.103541D+07 6.015114 13.850312 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003154 0.000006556 -0.000002879 2 6 -0.000004089 -0.000004489 -0.000006711 3 6 -0.000005347 0.000003044 -0.000002137 4 6 0.000002200 -0.000005439 0.000001372 5 1 0.000001555 -0.000000406 0.000000808 6 1 0.000000686 0.000000491 0.000001350 7 6 0.000002359 -0.000000528 0.000005129 8 1 -0.000000157 -0.000000220 0.000000039 9 6 0.000000529 0.000001434 0.000004825 10 1 0.000000145 0.000000128 0.000000032 11 1 0.000000077 -0.000000458 -0.000000587 12 1 -0.000000485 -0.000000168 0.000000157 13 6 0.000000473 0.000001332 0.000000619 14 1 0.000000060 0.000000357 0.000000182 15 1 -0.000000135 -0.000000469 0.000000270 16 6 -0.000000744 -0.000001229 0.000000474 17 1 -0.000000366 -0.000000471 0.000000219 18 1 -0.000000020 0.000000693 0.000000659 19 6 0.000000281 -0.000002947 -0.000003239 20 8 -0.000000044 0.000000338 0.000000646 21 8 -0.000000994 -0.000000103 0.000000719 22 6 0.000000924 0.000002718 -0.000002546 23 8 -0.000000062 -0.000000162 0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006711 RMS 0.000002184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007792 RMS 0.000001438 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. ITU= 0 Eigenvalues --- -0.06876 0.00150 0.00619 0.00894 0.01103 Eigenvalues --- 0.01192 0.01357 0.01401 0.02019 0.02150 Eigenvalues --- 0.02546 0.02777 0.03437 0.03652 0.03721 Eigenvalues --- 0.03874 0.03969 0.04234 0.04539 0.04825 Eigenvalues --- 0.05461 0.06028 0.06564 0.07618 0.07944 Eigenvalues --- 0.08247 0.08691 0.09501 0.10126 0.10895 Eigenvalues --- 0.11140 0.11283 0.12717 0.14991 0.16829 Eigenvalues --- 0.17270 0.18821 0.19877 0.27476 0.29163 Eigenvalues --- 0.31582 0.31697 0.32288 0.32701 0.33662 Eigenvalues --- 0.35309 0.35429 0.35738 0.35980 0.36572 Eigenvalues --- 0.37554 0.39103 0.40120 0.42013 0.42391 Eigenvalues --- 0.44501 0.46886 0.50786 0.59282 0.66545 Eigenvalues --- 0.72648 1.17466 1.18554 Eigenvectors required to have negative eigenvalues: R1 R5 D13 R2 D14 1 -0.57922 -0.56069 -0.15126 0.14521 0.14241 R15 R9 R6 D21 D20 1 -0.12849 0.12671 0.12618 0.12502 0.12346 Angle between quadratic step and forces= 72.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002879 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 4.08627 0.00000 0.00000 0.00005 0.00005 4.08632 R2 2.66164 0.00000 0.00000 0.00001 0.00001 2.66166 R3 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06534 R4 2.81424 0.00000 0.00000 -0.00001 -0.00001 2.81424 R5 4.08635 0.00000 0.00000 -0.00003 -0.00003 4.08632 R6 2.63247 0.00001 0.00000 0.00002 0.00002 2.63249 R7 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R8 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R9 2.63248 0.00000 0.00000 0.00001 0.00001 2.63249 R10 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R11 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R12 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R13 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R14 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R15 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R16 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R17 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R18 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R19 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R20 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R23 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R24 2.66256 0.00000 0.00000 0.00000 0.00000 2.66255 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 1.87760 0.00000 0.00000 -0.00002 -0.00002 1.87757 A2 1.54671 0.00000 0.00000 0.00001 0.00001 1.54671 A3 1.74570 0.00000 0.00000 0.00002 0.00002 1.74572 A4 2.20170 0.00000 0.00000 0.00001 0.00001 2.20170 A5 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A6 2.10329 0.00000 0.00000 -0.00001 -0.00001 2.10329 A7 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A8 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09302 A9 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A10 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A11 1.71111 0.00000 0.00000 -0.00002 -0.00002 1.71110 A12 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A13 2.09391 0.00000 0.00000 0.00000 0.00000 2.09392 A14 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A15 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A16 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20170 A17 1.86748 0.00000 0.00000 -0.00001 -0.00001 1.86748 A18 2.10329 0.00000 0.00000 -0.00001 -0.00001 2.10329 A19 2.10717 0.00000 0.00000 0.00000 0.00000 2.10716 A20 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A21 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A22 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A23 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A24 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A25 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A26 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A27 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A28 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A29 1.91889 0.00000 0.00000 0.00000 0.00000 1.91890 A30 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A31 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A32 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A33 1.87547 0.00000 0.00000 0.00000 0.00000 1.87546 A34 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A35 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A36 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A37 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A38 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A39 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A40 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A41 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A42 2.35204 0.00000 0.00000 0.00000 0.00000 2.35203 A43 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 D1 1.00404 0.00000 0.00000 -0.00002 -0.00002 1.00402 D2 3.12730 0.00000 0.00000 -0.00002 -0.00002 3.12728 D3 -1.10671 0.00000 0.00000 -0.00002 -0.00002 -1.10674 D4 -3.05062 0.00000 0.00000 -0.00002 -0.00002 -3.05064 D5 -0.92737 0.00000 0.00000 -0.00002 -0.00002 -0.92739 D6 1.12180 0.00000 0.00000 -0.00002 -0.00002 1.12178 D7 -0.94296 0.00000 0.00000 -0.00002 -0.00002 -0.94299 D8 1.18029 0.00000 0.00000 -0.00002 -0.00002 1.18027 D9 -3.05372 0.00000 0.00000 -0.00002 -0.00002 -3.05374 D10 1.77226 0.00000 0.00000 0.00002 0.00002 1.77228 D11 -1.86264 0.00000 0.00000 -0.00002 -0.00002 -1.86265 D12 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D13 2.64826 0.00000 0.00000 -0.00001 -0.00001 2.64825 D14 -2.64828 0.00000 0.00000 0.00003 0.00003 -2.64825 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.20253 0.00000 0.00000 0.00000 0.00000 -1.20254 D17 1.94923 0.00000 0.00000 -0.00002 -0.00002 1.94921 D18 3.12576 0.00000 0.00000 0.00001 0.00001 3.12578 D19 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D20 0.44407 0.00000 0.00000 0.00002 0.00002 0.44409 D21 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D22 -0.01846 0.00000 0.00000 0.00001 0.00001 -0.01845 D23 2.95356 0.00000 0.00000 0.00002 0.00002 2.95357 D24 2.72341 0.00000 0.00000 -0.00003 -0.00003 2.72339 D25 -0.58775 0.00000 0.00000 -0.00002 -0.00002 -0.58778 D26 0.56215 0.00000 0.00000 0.00005 0.00005 0.56220 D27 2.72208 0.00000 0.00000 0.00006 0.00006 2.72214 D28 -1.54491 0.00000 0.00000 0.00007 0.00007 -1.54484 D29 -2.96481 0.00000 0.00000 0.00001 0.00001 -2.96480 D30 -0.80488 0.00000 0.00000 0.00002 0.00002 -0.80486 D31 1.21132 0.00000 0.00000 0.00003 0.00003 1.21134 D32 -1.14987 0.00000 0.00000 0.00001 0.00001 -1.14986 D33 1.82216 0.00000 0.00000 0.00000 0.00000 1.82216 D34 -2.95360 0.00000 0.00000 0.00002 0.00002 -2.95357 D35 0.01843 0.00000 0.00000 0.00002 0.00002 0.01845 D36 0.58777 0.00000 0.00000 0.00001 0.00001 0.58778 D37 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72339 D38 -0.96550 0.00000 0.00000 0.00002 0.00002 -0.96548 D39 -2.98170 0.00000 0.00000 0.00002 0.00002 -2.98168 D40 1.19443 0.00000 0.00000 0.00002 0.00002 1.19446 D41 -2.72216 0.00000 0.00000 0.00001 0.00001 -2.72214 D42 1.54483 0.00000 0.00000 0.00001 0.00001 1.54484 D43 -0.56222 0.00000 0.00000 0.00002 0.00002 -0.56220 D44 0.80486 0.00000 0.00000 0.00000 0.00000 0.80486 D45 -1.21134 0.00000 0.00000 0.00000 0.00000 -1.21134 D46 2.96479 0.00000 0.00000 0.00001 0.00001 2.96480 D47 0.00565 0.00000 0.00000 0.00001 0.00001 0.00566 D48 -3.12577 0.00000 0.00000 0.00000 0.00000 -3.12578 D49 2.68737 0.00000 0.00000 -0.00003 -0.00003 2.68735 D50 -0.44405 0.00000 0.00000 -0.00004 -0.00004 -0.44409 D51 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D52 -2.97273 0.00000 0.00000 0.00000 0.00000 -2.97273 D53 2.97274 0.00000 0.00000 0.00000 0.00000 2.97273 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D56 -2.16119 0.00000 0.00000 -0.00006 -0.00006 -2.16125 D57 2.09109 0.00000 0.00000 -0.00006 -0.00006 2.09103 D58 2.16129 0.00000 0.00000 -0.00005 -0.00005 2.16125 D59 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D60 -2.03085 0.00000 0.00000 -0.00006 -0.00006 -2.03091 D61 -2.09099 0.00000 0.00000 -0.00005 -0.00005 -2.09103 D62 2.03096 0.00000 0.00000 -0.00005 -0.00005 2.03091 D63 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D64 0.00920 0.00000 0.00000 0.00001 0.00001 0.00921 D65 -3.12434 0.00000 0.00000 0.00000 0.00000 -3.12435 D66 -0.00919 0.00000 0.00000 -0.00001 -0.00001 -0.00921 D67 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000133 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-5.985904D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1624 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4085 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,19) 1.4892 -DE/DX = 0.0 ! ! R5 R(2,4) 2.1624 -DE/DX = 0.0 ! ! R6 R(2,7) 1.393 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1024 -DE/DX = 0.0 ! ! R8 R(2,16) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,9) 1.393 -DE/DX = 0.0 ! ! R10 R(3,11) 1.1024 -DE/DX = 0.0 ! ! R11 R(3,13) 1.4905 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0929 -DE/DX = 0.0 ! ! R13 R(4,22) 1.4892 -DE/DX = 0.0 ! ! R14 R(7,8) 1.1006 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3972 -DE/DX = 0.0 ! ! R16 R(9,10) 1.1006 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R19 R(13,16) 1.523 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R22 R(19,20) 1.2206 -DE/DX = 0.0 ! ! R23 R(19,21) 1.409 -DE/DX = 0.0 ! ! R24 R(21,22) 1.409 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(3,1,4) 107.5783 -DE/DX = 0.0 ! ! A2 A(3,1,5) 88.6197 -DE/DX = 0.0 ! ! A3 A(3,1,19) 100.0211 -DE/DX = 0.0 ! ! A4 A(4,1,5) 126.1481 -DE/DX = 0.0 ! ! A5 A(4,1,19) 106.9986 -DE/DX = 0.0 ! ! A6 A(5,1,19) 120.5099 -DE/DX = 0.0 ! ! A7 A(7,2,12) 119.9729 -DE/DX = 0.0 ! ! A8 A(7,2,16) 119.9223 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.2571 -DE/DX = 0.0 ! ! A10 A(1,3,9) 96.75 -DE/DX = 0.0 ! ! A11 A(1,3,11) 98.0395 -DE/DX = 0.0 ! ! A12 A(1,3,13) 94.8361 -DE/DX = 0.0 ! ! A13 A(9,3,11) 119.9725 -DE/DX = 0.0 ! ! A14 A(9,3,13) 119.9215 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.2571 -DE/DX = 0.0 ! ! A16 A(1,4,6) 126.1488 -DE/DX = 0.0 ! ! A17 A(1,4,22) 106.9988 -DE/DX = 0.0 ! ! A18 A(6,4,22) 120.5099 -DE/DX = 0.0 ! ! A19 A(2,7,8) 120.7317 -DE/DX = 0.0 ! ! A20 A(2,7,9) 118.2165 -DE/DX = 0.0 ! ! A21 A(8,7,9) 120.328 -DE/DX = 0.0 ! ! A22 A(3,9,7) 118.2165 -DE/DX = 0.0 ! ! A23 A(3,9,10) 120.7316 -DE/DX = 0.0 ! ! A24 A(7,9,10) 120.3282 -DE/DX = 0.0 ! ! A25 A(3,13,14) 110.0826 -DE/DX = 0.0 ! ! A26 A(3,13,15) 107.456 -DE/DX = 0.0 ! ! A27 A(3,13,16) 113.5598 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.4387 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.9444 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.0787 -DE/DX = 0.0 ! ! A31 A(2,16,13) 113.5599 -DE/DX = 0.0 ! ! A32 A(2,16,17) 110.0825 -DE/DX = 0.0 ! ! A33 A(2,16,18) 107.4563 -DE/DX = 0.0 ! ! A34 A(13,16,17) 109.9444 -DE/DX = 0.0 ! ! A35 A(13,16,18) 109.0788 -DE/DX = 0.0 ! ! A36 A(17,16,18) 106.4384 -DE/DX = 0.0 ! ! A37 A(1,19,20) 134.7616 -DE/DX = 0.0 ! ! A38 A(1,19,21) 109.0177 -DE/DX = 0.0 ! ! A39 A(20,19,21) 116.2185 -DE/DX = 0.0 ! ! A40 A(19,21,22) 107.9644 -DE/DX = 0.0 ! ! A41 A(4,22,21) 109.0177 -DE/DX = 0.0 ! ! A42 A(4,22,23) 134.7618 -DE/DX = 0.0 ! ! A43 A(21,22,23) 116.2184 -DE/DX = 0.0 ! ! D1 D(4,1,3,9) 57.5275 -DE/DX = 0.0 ! ! D2 D(4,1,3,11) 179.1811 -DE/DX = 0.0 ! ! D3 D(4,1,3,13) -63.41 -DE/DX = 0.0 ! ! D4 D(5,1,3,9) -174.7879 -DE/DX = 0.0 ! ! D5 D(5,1,3,11) -53.1344 -DE/DX = 0.0 ! ! D6 D(5,1,3,13) 64.2745 -DE/DX = 0.0 ! ! D7 D(19,1,3,9) -54.0278 -DE/DX = 0.0 ! ! D8 D(19,1,3,11) 67.6257 -DE/DX = 0.0 ! ! D9 D(19,1,3,13) -174.9654 -DE/DX = 0.0 ! ! D10 D(3,1,4,6) 101.5431 -DE/DX = 0.0 ! ! D11 D(3,1,4,22) -106.7213 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.0016 -DE/DX = 0.0 ! ! D13 D(5,1,4,22) 151.7341 -DE/DX = 0.0 ! ! D14 D(19,1,4,6) -151.7354 -DE/DX = 0.0 ! ! D15 D(19,1,4,22) 0.0002 -DE/DX = 0.0 ! ! D16 D(3,1,19,20) -68.9002 -DE/DX = 0.0 ! ! D17 D(3,1,19,21) 111.6828 -DE/DX = 0.0 ! ! D18 D(4,1,19,20) 179.0929 -DE/DX = 0.0 ! ! D19 D(4,1,19,21) -0.3241 -DE/DX = 0.0 ! ! D20 D(5,1,19,20) 25.4434 -DE/DX = 0.0 ! ! D21 D(5,1,19,21) -153.9737 -DE/DX = 0.0 ! ! D22 D(12,2,7,8) -1.0578 -DE/DX = 0.0 ! ! D23 D(12,2,7,9) 169.2263 -DE/DX = 0.0 ! ! D24 D(16,2,7,8) 156.0401 -DE/DX = 0.0 ! ! D25 D(16,2,7,9) -33.6758 -DE/DX = 0.0 ! ! D26 D(7,2,16,13) 32.2089 -DE/DX = 0.0 ! ! D27 D(7,2,16,17) 155.9637 -DE/DX = 0.0 ! ! D28 D(7,2,16,18) -88.5169 -DE/DX = 0.0 ! ! D29 D(12,2,16,13) -169.8709 -DE/DX = 0.0 ! ! D30 D(12,2,16,17) -46.1161 -DE/DX = 0.0 ! ! D31 D(12,2,16,18) 69.4033 -DE/DX = 0.0 ! ! D32 D(1,3,9,7) -65.8827 -DE/DX = 0.0 ! ! D33 D(1,3,9,10) 104.402 -DE/DX = 0.0 ! ! D34 D(11,3,9,7) -169.2288 -DE/DX = 0.0 ! ! D35 D(11,3,9,10) 1.056 -DE/DX = 0.0 ! ! D36 D(13,3,9,7) 33.6765 -DE/DX = 0.0 ! ! D37 D(13,3,9,10) -156.0388 -DE/DX = 0.0 ! ! D38 D(1,3,13,14) -55.319 -DE/DX = 0.0 ! ! D39 D(1,3,13,15) -170.8387 -DE/DX = 0.0 ! ! D40 D(1,3,13,16) 68.4359 -DE/DX = 0.0 ! ! D41 D(9,3,13,14) -155.968 -DE/DX = 0.0 ! ! D42 D(9,3,13,15) 88.5123 -DE/DX = 0.0 ! ! D43 D(9,3,13,16) -32.2131 -DE/DX = 0.0 ! ! D44 D(11,3,13,14) 46.115 -DE/DX = 0.0 ! ! D45 D(11,3,13,15) -69.4046 -DE/DX = 0.0 ! ! D46 D(11,3,13,16) 169.87 -DE/DX = 0.0 ! ! D47 D(1,4,22,21) 0.3237 -DE/DX = 0.0 ! ! D48 D(1,4,22,23) -179.0935 -DE/DX = 0.0 ! ! D49 D(6,4,22,21) 153.9752 -DE/DX = 0.0 ! ! D50 D(6,4,22,23) -25.442 -DE/DX = 0.0 ! ! D51 D(2,7,9,3) 0.0004 -DE/DX = 0.0 ! ! D52 D(2,7,9,10) -170.3249 -DE/DX = 0.0 ! ! D53 D(8,7,9,3) 170.3252 -DE/DX = 0.0 ! ! D54 D(8,7,9,10) -0.0002 -DE/DX = 0.0 ! ! D55 D(3,13,16,2) 0.0028 -DE/DX = 0.0 ! ! D56 D(3,13,16,17) -123.8271 -DE/DX = 0.0 ! ! D57 D(3,13,16,18) 119.8109 -DE/DX = 0.0 ! ! D58 D(14,13,16,2) 123.833 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) 0.003 -DE/DX = 0.0 ! ! D60 D(14,13,16,18) -116.359 -DE/DX = 0.0 ! ! D61 D(15,13,16,2) -119.8047 -DE/DX = 0.0 ! ! D62 D(15,13,16,17) 116.3653 -DE/DX = 0.0 ! ! D63 D(15,13,16,18) 0.0033 -DE/DX = 0.0 ! ! D64 D(1,19,21,22) 0.5269 -DE/DX = 0.0 ! ! D65 D(20,19,21,22) -179.0118 -DE/DX = 0.0 ! ! D66 D(19,21,22,4) -0.5267 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 12:48:08 2013.