Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/38508/Gau-11851.inp -scrdir=/home/scan-user-1/run/38508/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 11852. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64L-G09RevB.01 12-Aug-2010 17-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5156697.cx1/rwf ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq am1 geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-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=1,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 C 3 B4 1 A3 2 D2 0 H 5 B5 3 A4 1 D3 0 H 5 B6 3 A5 1 D4 0 C 1 B7 3 A6 5 D5 0 H 8 B8 1 A7 3 D6 0 C 8 B9 1 A8 3 D7 0 H 10 B10 8 A9 1 D8 0 C 10 B11 8 A10 1 D9 0 H 12 B12 10 A11 8 D10 0 H 12 B13 10 A12 8 D11 0 C 10 B14 8 A13 1 D12 0 C 15 B15 10 A14 8 D13 0 H 15 B16 10 A15 8 D14 0 C 15 B17 10 A16 8 D15 0 H 16 B18 15 A17 10 D16 0 C 16 B19 15 A18 10 D17 0 O 18 B20 15 A19 10 D18 0 O 18 B21 15 A20 10 D19 0 O 20 B22 16 A21 15 D20 0 Variables: B1 1.10083 B2 1.37995 B3 1.10251 B4 1.48947 B5 1.12248 B6 1.12651 B7 1.41038 B8 1.10083 B9 1.37995 B10 1.10251 B11 1.48946 B12 1.12249 B13 1.1265 B14 2.2 B15 1.39448 B16 1.09217 B17 1.49074 B18 1.09217 B19 1.49072 B20 1.40932 B21 1.22015 B22 1.22014 A1 121.09899 A2 120.30932 A3 120.75268 A4 110.22247 A5 107.19568 A6 118.46252 A7 119.63176 A8 118.46534 A9 120.30888 A10 120.75633 A11 110.21715 A12 107.20299 A13 95.18171 A14 107.61615 A15 85.72722 A16 99.03668 A17 127.38217 A18 107.23792 A19 108.84355 A20 134.81845 A21 134.82067 D1 -0.77166 D2 159.33221 D3 153.71719 D4 -90.96916 D5 -30.99405 D6 -169.82434 D7 0.00854 D8 -168.89543 D9 30.98042 D10 -153.70035 D11 90.98055 D12 -66.75131 D13 57.93786 D14 -174.10908 D15 -53.48911 D16 98.27996 D17 -105.72984 D18 111.58297 D19 -69.38264 D20 -178.884 The following ModRedundant input section has been read: B 3 16 D B 10 15 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 estimate D2E/DX2 ! ! R2 R(1,3) 1.38 estimate D2E/DX2 ! ! R3 R(1,8) 1.4104 estimate D2E/DX2 ! ! R4 R(1,16) 2.7007 estimate D2E/DX2 ! ! R5 R(3,4) 1.1025 estimate D2E/DX2 ! ! R6 R(3,5) 1.4895 estimate D2E/DX2 ! ! R7 R(3,16) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R8 R(3,19) 2.3822 estimate D2E/DX2 ! ! R9 R(3,20) 2.8447 estimate D2E/DX2 ! ! R10 R(4,16) 2.5908 estimate D2E/DX2 ! ! R11 R(5,6) 1.1225 estimate D2E/DX2 ! ! R12 R(5,7) 1.1265 estimate D2E/DX2 ! ! R13 R(5,12) 1.5224 estimate D2E/DX2 ! ! R14 R(5,16) 2.7405 estimate D2E/DX2 ! ! R15 R(5,19) 2.6333 estimate D2E/DX2 ! ! R16 R(6,16) 2.7223 estimate D2E/DX2 ! ! R17 R(8,9) 1.1008 estimate D2E/DX2 ! ! R18 R(8,10) 1.3799 estimate D2E/DX2 ! ! R19 R(8,15) 2.7005 estimate D2E/DX2 ! ! R20 R(10,11) 1.1025 estimate D2E/DX2 ! ! R21 R(10,12) 1.4895 estimate D2E/DX2 ! ! R22 R(10,15) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R23 R(10,17) 2.3822 estimate D2E/DX2 ! ! R24 R(10,18) 2.8447 estimate D2E/DX2 ! ! R25 R(11,15) 2.5907 estimate D2E/DX2 ! ! R26 R(12,13) 1.1225 estimate D2E/DX2 ! ! R27 R(12,14) 1.1265 estimate D2E/DX2 ! ! R28 R(12,15) 2.7405 estimate D2E/DX2 ! ! R29 R(12,17) 2.6334 estimate D2E/DX2 ! ! R30 R(13,15) 2.7221 estimate D2E/DX2 ! ! R31 R(15,16) 1.3945 estimate D2E/DX2 ! ! R32 R(15,17) 1.0922 estimate D2E/DX2 ! ! R33 R(15,18) 1.4907 estimate D2E/DX2 ! ! R34 R(16,19) 1.0922 estimate D2E/DX2 ! ! R35 R(16,20) 1.4907 estimate D2E/DX2 ! ! R36 R(18,21) 1.4093 estimate D2E/DX2 ! ! R37 R(18,22) 1.2201 estimate D2E/DX2 ! ! R38 R(20,21) 1.4093 estimate D2E/DX2 ! ! R39 R(20,23) 1.2201 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.099 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.6315 estimate D2E/DX2 ! ! A3 A(2,1,16) 117.2219 estimate D2E/DX2 ! ! A4 A(3,1,8) 118.4625 estimate D2E/DX2 ! ! A5 A(8,1,16) 89.8297 estimate D2E/DX2 ! ! A6 A(1,3,4) 120.3093 estimate D2E/DX2 ! ! A7 A(1,3,5) 120.7527 estimate D2E/DX2 ! ! A8 A(1,3,19) 122.2346 estimate D2E/DX2 ! ! A9 A(1,3,20) 76.751 estimate D2E/DX2 ! ! A10 A(4,3,5) 116.077 estimate D2E/DX2 ! ! A11 A(4,3,19) 81.0741 estimate D2E/DX2 ! ! A12 A(4,3,20) 85.6756 estimate D2E/DX2 ! ! A13 A(5,3,20) 124.9774 estimate D2E/DX2 ! ! A14 A(19,3,20) 50.1722 estimate D2E/DX2 ! ! A15 A(3,5,6) 110.2225 estimate D2E/DX2 ! ! A16 A(3,5,7) 107.1957 estimate D2E/DX2 ! ! A17 A(3,5,12) 113.8267 estimate D2E/DX2 ! ! A18 A(6,5,7) 106.3253 estimate D2E/DX2 ! ! A19 A(6,5,12) 109.9426 estimate D2E/DX2 ! ! A20 A(6,5,19) 55.2406 estimate D2E/DX2 ! ! A21 A(7,5,12) 109.0134 estimate D2E/DX2 ! ! A22 A(7,5,16) 158.7208 estimate D2E/DX2 ! ! A23 A(7,5,19) 147.2306 estimate D2E/DX2 ! ! A24 A(12,5,16) 88.6639 estimate D2E/DX2 ! ! A25 A(12,5,19) 103.1503 estimate D2E/DX2 ! ! A26 A(1,8,9) 119.6318 estimate D2E/DX2 ! ! A27 A(1,8,10) 118.4653 estimate D2E/DX2 ! ! A28 A(1,8,15) 89.8331 estimate D2E/DX2 ! ! A29 A(9,8,10) 121.0966 estimate D2E/DX2 ! ! A30 A(9,8,15) 117.2155 estimate D2E/DX2 ! ! A31 A(8,10,11) 120.3089 estimate D2E/DX2 ! ! A32 A(8,10,12) 120.7563 estimate D2E/DX2 ! ! A33 A(8,10,17) 122.2253 estimate D2E/DX2 ! ! A34 A(8,10,18) 76.7395 estimate D2E/DX2 ! ! A35 A(11,10,12) 116.0797 estimate D2E/DX2 ! ! A36 A(11,10,17) 81.0652 estimate D2E/DX2 ! ! A37 A(11,10,18) 85.6705 estimate D2E/DX2 ! ! A38 A(12,10,18) 124.9768 estimate D2E/DX2 ! ! A39 A(17,10,18) 50.1723 estimate D2E/DX2 ! ! A40 A(5,12,10) 113.8234 estimate D2E/DX2 ! ! A41 A(5,12,13) 109.9419 estimate D2E/DX2 ! ! A42 A(5,12,14) 109.0127 estimate D2E/DX2 ! ! A43 A(5,12,15) 88.6607 estimate D2E/DX2 ! ! A44 A(5,12,17) 103.1497 estimate D2E/DX2 ! ! A45 A(10,12,13) 110.2171 estimate D2E/DX2 ! ! A46 A(10,12,14) 107.203 estimate D2E/DX2 ! ! A47 A(13,12,14) 106.3288 estimate D2E/DX2 ! ! A48 A(13,12,17) 55.2331 estimate D2E/DX2 ! ! A49 A(14,12,15) 158.7277 estimate D2E/DX2 ! ! A50 A(14,12,17) 147.2311 estimate D2E/DX2 ! ! A51 A(8,15,11) 48.0751 estimate D2E/DX2 ! ! A52 A(8,15,12) 54.5814 estimate D2E/DX2 ! ! A53 A(8,15,13) 77.1288 estimate D2E/DX2 ! ! A54 A(8,15,16) 90.174 estimate D2E/DX2 ! ! A55 A(8,15,17) 116.1473 estimate D2E/DX2 ! ! A56 A(8,15,18) 80.571 estimate D2E/DX2 ! ! A57 A(10,15,13) 50.516 estimate D2E/DX2 ! ! A58 A(10,15,16) 107.6162 estimate D2E/DX2 ! ! A59 A(11,15,12) 48.8475 estimate D2E/DX2 ! ! A60 A(11,15,13) 55.8493 estimate D2E/DX2 ! ! A61 A(11,15,16) 132.5536 estimate D2E/DX2 ! ! A62 A(11,15,17) 71.1308 estimate D2E/DX2 ! ! A63 A(11,15,18) 89.261 estimate D2E/DX2 ! ! A64 A(12,15,16) 91.34 estimate D2E/DX2 ! ! A65 A(12,15,18) 131.7067 estimate D2E/DX2 ! ! A66 A(13,15,16) 99.4474 estimate D2E/DX2 ! ! A67 A(13,15,17) 50.5352 estimate D2E/DX2 ! ! A68 A(13,15,18) 145.0446 estimate D2E/DX2 ! ! A69 A(16,15,17) 127.3797 estimate D2E/DX2 ! ! A70 A(16,15,18) 107.2372 estimate D2E/DX2 ! ! A71 A(17,15,18) 120.8855 estimate D2E/DX2 ! ! A72 A(1,16,4) 48.0724 estimate D2E/DX2 ! ! A73 A(1,16,5) 54.5786 estimate D2E/DX2 ! ! A74 A(1,16,6) 77.125 estimate D2E/DX2 ! ! A75 A(1,16,15) 90.1633 estimate D2E/DX2 ! ! A76 A(1,16,19) 116.1452 estimate D2E/DX2 ! ! A77 A(1,16,20) 80.5761 estimate D2E/DX2 ! ! A78 A(3,16,6) 50.5149 estimate D2E/DX2 ! ! A79 A(3,16,15) 107.6071 estimate D2E/DX2 ! ! A80 A(4,16,5) 48.8457 estimate D2E/DX2 ! ! A81 A(4,16,6) 55.8473 estimate D2E/DX2 ! ! A82 A(4,16,15) 132.5427 estimate D2E/DX2 ! ! A83 A(4,16,19) 71.1333 estimate D2E/DX2 ! ! A84 A(4,16,20) 89.2605 estimate D2E/DX2 ! ! A85 A(5,16,15) 91.3354 estimate D2E/DX2 ! ! A86 A(5,16,20) 131.7074 estimate D2E/DX2 ! ! A87 A(6,16,15) 99.4473 estimate D2E/DX2 ! ! A88 A(6,16,19) 50.5318 estimate D2E/DX2 ! ! A89 A(6,16,20) 145.0418 estimate D2E/DX2 ! ! A90 A(15,16,19) 127.3822 estimate D2E/DX2 ! ! A91 A(15,16,20) 107.2379 estimate D2E/DX2 ! ! A92 A(19,16,20) 120.886 estimate D2E/DX2 ! ! A93 A(10,18,21) 118.3188 estimate D2E/DX2 ! ! A94 A(10,18,22) 105.3206 estimate D2E/DX2 ! ! A95 A(15,18,21) 108.8435 estimate D2E/DX2 ! ! A96 A(15,18,22) 134.8184 estimate D2E/DX2 ! ! A97 A(21,18,22) 116.3319 estimate D2E/DX2 ! ! A98 A(3,20,21) 118.3083 estimate D2E/DX2 ! ! A99 A(3,20,23) 105.3301 estimate D2E/DX2 ! ! A100 A(16,20,21) 108.8432 estimate D2E/DX2 ! ! A101 A(16,20,23) 134.8207 estimate D2E/DX2 ! ! A102 A(21,20,23) 116.33 estimate D2E/DX2 ! ! A103 A(18,21,20) 107.8376 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.7717 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 159.3322 estimate D2E/DX2 ! ! D3 D(2,1,3,19) -99.755 estimate D2E/DX2 ! ! D4 D(2,1,3,20) -77.6295 estimate D2E/DX2 ! ! D5 D(8,1,3,4) 168.9021 estimate D2E/DX2 ! ! D6 D(8,1,3,5) -30.994 estimate D2E/DX2 ! ! D7 D(8,1,3,19) 69.9188 estimate D2E/DX2 ! ! D8 D(8,1,3,20) 92.0443 estimate D2E/DX2 ! ! D9 D(2,1,8,9) 0.0049 estimate D2E/DX2 ! ! D10 D(2,1,8,10) 169.8377 estimate D2E/DX2 ! ! D11 D(2,1,8,15) 121.6389 estimate D2E/DX2 ! ! D12 D(3,1,8,9) -169.8243 estimate D2E/DX2 ! ! D13 D(3,1,8,10) 0.0085 estimate D2E/DX2 ! ! D14 D(3,1,8,15) -48.1902 estimate D2E/DX2 ! ! D15 D(16,1,8,9) -121.6345 estimate D2E/DX2 ! ! D16 D(16,1,8,10) 48.1983 estimate D2E/DX2 ! ! D17 D(16,1,8,15) -0.0004 estimate D2E/DX2 ! ! D18 D(2,1,16,4) 81.3345 estimate D2E/DX2 ! ! D19 D(2,1,16,5) 144.8036 estimate D2E/DX2 ! ! D20 D(2,1,16,6) 136.6709 estimate D2E/DX2 ! ! D21 D(2,1,16,15) -123.6737 estimate D2E/DX2 ! ! D22 D(2,1,16,19) 103.6596 estimate D2E/DX2 ! ! D23 D(2,1,16,20) -16.2208 estimate D2E/DX2 ! ! D24 D(8,1,16,4) -154.9909 estimate D2E/DX2 ! ! D25 D(8,1,16,5) -91.5218 estimate D2E/DX2 ! ! D26 D(8,1,16,6) -99.6546 estimate D2E/DX2 ! ! D27 D(8,1,16,15) 0.0009 estimate D2E/DX2 ! ! D28 D(8,1,16,19) -132.6658 estimate D2E/DX2 ! ! D29 D(8,1,16,20) 107.4538 estimate D2E/DX2 ! ! D30 D(1,3,5,6) 153.7172 estimate D2E/DX2 ! ! D31 D(1,3,5,7) -90.9692 estimate D2E/DX2 ! ! D32 D(1,3,5,12) 29.6595 estimate D2E/DX2 ! ! D33 D(4,3,5,6) -45.3755 estimate D2E/DX2 ! ! D34 D(4,3,5,7) 69.9382 estimate D2E/DX2 ! ! D35 D(4,3,5,12) -169.4331 estimate D2E/DX2 ! ! D36 D(20,3,5,6) 58.5073 estimate D2E/DX2 ! ! D37 D(20,3,5,7) 173.821 estimate D2E/DX2 ! ! D38 D(20,3,5,12) -65.5504 estimate D2E/DX2 ! ! D39 D(1,3,20,21) -33.2343 estimate D2E/DX2 ! ! D40 D(1,3,20,23) 98.8352 estimate D2E/DX2 ! ! D41 D(4,3,20,21) -155.7651 estimate D2E/DX2 ! ! D42 D(4,3,20,23) -23.6956 estimate D2E/DX2 ! ! D43 D(5,3,20,21) 85.2155 estimate D2E/DX2 ! ! D44 D(5,3,20,23) -142.7149 estimate D2E/DX2 ! ! D45 D(19,3,20,21) 122.2564 estimate D2E/DX2 ! ! D46 D(19,3,20,23) -105.674 estimate D2E/DX2 ! ! D47 D(3,5,12,10) -0.0034 estimate D2E/DX2 ! ! D48 D(3,5,12,13) 124.1953 estimate D2E/DX2 ! ! D49 D(3,5,12,14) -119.614 estimate D2E/DX2 ! ! D50 D(3,5,12,15) 48.3043 estimate D2E/DX2 ! ! D51 D(3,5,12,17) 66.7553 estimate D2E/DX2 ! ! D52 D(6,5,12,10) -124.212 estimate D2E/DX2 ! ! D53 D(6,5,12,13) -0.0134 estimate D2E/DX2 ! ! D54 D(6,5,12,14) 116.1773 estimate D2E/DX2 ! ! D55 D(6,5,12,15) -75.9043 estimate D2E/DX2 ! ! D56 D(6,5,12,17) -57.4533 estimate D2E/DX2 ! ! D57 D(7,5,12,10) 119.6007 estimate D2E/DX2 ! ! D58 D(7,5,12,13) -116.2007 estimate D2E/DX2 ! ! D59 D(7,5,12,14) -0.01 estimate D2E/DX2 ! ! D60 D(7,5,12,15) 167.9084 estimate D2E/DX2 ! ! D61 D(7,5,12,17) -173.6406 estimate D2E/DX2 ! ! D62 D(16,5,12,10) -48.3108 estimate D2E/DX2 ! ! D63 D(16,5,12,13) 75.8878 estimate D2E/DX2 ! ! D64 D(16,5,12,14) -167.9215 estimate D2E/DX2 ! ! D65 D(16,5,12,15) -0.0032 estimate D2E/DX2 ! ! D66 D(16,5,12,17) 18.4478 estimate D2E/DX2 ! ! D67 D(19,5,12,10) -66.7638 estimate D2E/DX2 ! ! D68 D(19,5,12,13) 57.4348 estimate D2E/DX2 ! ! D69 D(19,5,12,14) 173.6255 estimate D2E/DX2 ! ! D70 D(19,5,12,15) -18.4562 estimate D2E/DX2 ! ! D71 D(19,5,12,17) -0.0052 estimate D2E/DX2 ! ! D72 D(7,5,16,1) -57.6795 estimate D2E/DX2 ! ! D73 D(7,5,16,4) 4.4565 estimate D2E/DX2 ! ! D74 D(7,5,16,15) -146.9299 estimate D2E/DX2 ! ! D75 D(7,5,16,20) -32.2323 estimate D2E/DX2 ! ! D76 D(12,5,16,1) 89.2566 estimate D2E/DX2 ! ! D77 D(12,5,16,4) 151.3926 estimate D2E/DX2 ! ! D78 D(12,5,16,15) 0.0062 estimate D2E/DX2 ! ! D79 D(12,5,16,20) 114.7038 estimate D2E/DX2 ! ! D80 D(16,5,19,3) 57.32 estimate D2E/DX2 ! ! D81 D(1,8,10,11) -168.8954 estimate D2E/DX2 ! ! D82 D(1,8,10,12) 30.9804 estimate D2E/DX2 ! ! D83 D(1,8,10,17) -69.9311 estimate D2E/DX2 ! ! D84 D(1,8,10,18) -92.0511 estimate D2E/DX2 ! ! D85 D(9,8,10,11) 0.7823 estimate D2E/DX2 ! ! D86 D(9,8,10,12) -159.3418 estimate D2E/DX2 ! ! D87 D(9,8,10,17) 99.7467 estimate D2E/DX2 ! ! D88 D(9,8,10,18) 77.6267 estimate D2E/DX2 ! ! D89 D(1,8,15,11) 154.9904 estimate D2E/DX2 ! ! D90 D(1,8,15,12) 91.5214 estimate D2E/DX2 ! ! D91 D(1,8,15,13) 99.6538 estimate D2E/DX2 ! ! D92 D(1,8,15,16) 0.0009 estimate D2E/DX2 ! ! D93 D(1,8,15,17) 132.6726 estimate D2E/DX2 ! ! D94 D(1,8,15,18) -107.4497 estimate D2E/DX2 ! ! D95 D(9,8,15,11) -81.3348 estimate D2E/DX2 ! ! D96 D(9,8,15,12) -144.8038 estimate D2E/DX2 ! ! D97 D(9,8,15,13) -136.6714 estimate D2E/DX2 ! ! D98 D(9,8,15,16) 123.6757 estimate D2E/DX2 ! ! D99 D(9,8,15,17) -103.6526 estimate D2E/DX2 ! ! D100 D(9,8,15,18) 16.2251 estimate D2E/DX2 ! ! D101 D(8,10,12,5) -29.6502 estimate D2E/DX2 ! ! D102 D(8,10,12,13) -153.7003 estimate D2E/DX2 ! ! D103 D(8,10,12,14) 90.9805 estimate D2E/DX2 ! ! D104 D(11,10,12,5) 169.4236 estimate D2E/DX2 ! ! D105 D(11,10,12,13) 45.3734 estimate D2E/DX2 ! ! D106 D(11,10,12,14) -69.9457 estimate D2E/DX2 ! ! D107 D(18,10,12,5) 65.546 estimate D2E/DX2 ! ! D108 D(18,10,12,13) -58.5042 estimate D2E/DX2 ! ! D109 D(18,10,12,14) -173.8233 estimate D2E/DX2 ! ! D110 D(8,10,18,21) 33.246 estimate D2E/DX2 ! ! D111 D(8,10,18,22) -98.826 estimate D2E/DX2 ! ! D112 D(11,10,18,21) 155.7808 estimate D2E/DX2 ! ! D113 D(11,10,18,22) 23.7087 estimate D2E/DX2 ! ! D114 D(12,10,18,21) -85.2005 estimate D2E/DX2 ! ! D115 D(12,10,18,22) 142.7274 estimate D2E/DX2 ! ! D116 D(17,10,18,21) -122.2482 estimate D2E/DX2 ! ! D117 D(17,10,18,22) 105.6797 estimate D2E/DX2 ! ! D118 D(5,12,15,8) -89.2542 estimate D2E/DX2 ! ! D119 D(5,12,15,11) -151.3915 estimate D2E/DX2 ! ! D120 D(5,12,15,16) 0.0062 estimate D2E/DX2 ! ! D121 D(5,12,15,18) -114.6945 estimate D2E/DX2 ! ! D122 D(14,12,15,8) 57.6909 estimate D2E/DX2 ! ! D123 D(14,12,15,11) -4.4464 estimate D2E/DX2 ! ! D124 D(14,12,15,16) 146.9513 estimate D2E/DX2 ! ! D125 D(14,12,15,18) 32.2506 estimate D2E/DX2 ! ! D126 D(15,12,17,10) -57.3246 estimate D2E/DX2 ! ! D127 D(8,15,16,1) -0.0004 estimate D2E/DX2 ! ! D128 D(8,15,16,3) 25.5441 estimate D2E/DX2 ! ! D129 D(8,15,16,4) 25.2699 estimate D2E/DX2 ! ! D130 D(8,15,16,5) 54.5716 estimate D2E/DX2 ! ! D131 D(8,15,16,6) 76.9722 estimate D2E/DX2 ! ! D132 D(8,15,16,19) 123.8294 estimate D2E/DX2 ! ! D133 D(8,15,16,20) -80.1804 estimate D2E/DX2 ! ! D134 D(10,15,16,1) -25.5499 estimate D2E/DX2 ! ! D135 D(10,15,16,3) -0.0053 estimate D2E/DX2 ! ! D136 D(10,15,16,4) -0.2796 estimate D2E/DX2 ! ! D137 D(10,15,16,5) 29.0222 estimate D2E/DX2 ! ! D138 D(10,15,16,6) 51.4228 estimate D2E/DX2 ! ! D139 D(10,15,16,19) 98.28 estimate D2E/DX2 ! ! D140 D(10,15,16,20) -105.7298 estimate D2E/DX2 ! ! D141 D(11,15,16,1) -25.2789 estimate D2E/DX2 ! ! D142 D(11,15,16,3) 0.2656 estimate D2E/DX2 ! ! D143 D(11,15,16,4) -0.0086 estimate D2E/DX2 ! ! D144 D(11,15,16,5) 29.2931 estimate D2E/DX2 ! ! D145 D(11,15,16,6) 51.6938 estimate D2E/DX2 ! ! D146 D(11,15,16,19) 98.5509 estimate D2E/DX2 ! ! D147 D(11,15,16,20) -105.4589 estimate D2E/DX2 ! ! D148 D(12,15,16,1) -54.5755 estimate D2E/DX2 ! ! D149 D(12,15,16,3) -29.031 estimate D2E/DX2 ! ! D150 D(12,15,16,4) -29.3052 estimate D2E/DX2 ! ! D151 D(12,15,16,5) -0.0035 estimate D2E/DX2 ! ! D152 D(12,15,16,6) 22.3972 estimate D2E/DX2 ! ! D153 D(12,15,16,19) 69.2544 estimate D2E/DX2 ! ! D154 D(12,15,16,20) -134.7555 estimate D2E/DX2 ! ! D155 D(13,15,16,1) -76.9788 estimate D2E/DX2 ! ! D156 D(13,15,16,3) -51.4342 estimate D2E/DX2 ! ! D157 D(13,15,16,4) -51.7085 estimate D2E/DX2 ! ! D158 D(13,15,16,5) -22.4067 estimate D2E/DX2 ! ! D159 D(13,15,16,6) -0.0061 estimate D2E/DX2 ! ! D160 D(13,15,16,19) 46.8511 estimate D2E/DX2 ! ! D161 D(13,15,16,20) -157.1587 estimate D2E/DX2 ! ! D162 D(17,15,16,1) -123.8418 estimate D2E/DX2 ! ! D163 D(17,15,16,3) -98.2973 estimate D2E/DX2 ! ! D164 D(17,15,16,4) -98.5715 estimate D2E/DX2 ! ! D165 D(17,15,16,5) -69.2698 estimate D2E/DX2 ! ! D166 D(17,15,16,6) -46.8692 estimate D2E/DX2 ! ! D167 D(17,15,16,19) -0.012 estimate D2E/DX2 ! ! D168 D(17,15,16,20) 155.9782 estimate D2E/DX2 ! ! D169 D(18,15,16,1) 80.1776 estimate D2E/DX2 ! ! D170 D(18,15,16,3) 105.7221 estimate D2E/DX2 ! ! D171 D(18,15,16,4) 105.4479 estimate D2E/DX2 ! ! D172 D(18,15,16,5) 134.7496 estimate D2E/DX2 ! ! D173 D(18,15,16,6) 157.1502 estimate D2E/DX2 ! ! D174 D(18,15,16,19) -155.9926 estimate D2E/DX2 ! ! D175 D(18,15,16,20) -0.0024 estimate D2E/DX2 ! ! D176 D(8,15,18,21) 87.0866 estimate D2E/DX2 ! ! D177 D(8,15,18,22) -93.879 estimate D2E/DX2 ! ! D178 D(11,15,18,21) 134.6153 estimate D2E/DX2 ! ! D179 D(11,15,18,22) -46.3503 estimate D2E/DX2 ! ! D180 D(12,15,18,21) 107.872 estimate D2E/DX2 ! ! D181 D(12,15,18,22) -73.0936 estimate D2E/DX2 ! ! D182 D(13,15,18,21) 137.9114 estimate D2E/DX2 ! ! D183 D(13,15,18,22) -43.0542 estimate D2E/DX2 ! ! D184 D(16,15,18,21) -0.1448 estimate D2E/DX2 ! ! D185 D(16,15,18,22) 178.8896 estimate D2E/DX2 ! ! D186 D(17,15,18,21) -158.0032 estimate D2E/DX2 ! ! D187 D(17,15,18,22) 21.0312 estimate D2E/DX2 ! ! D188 D(1,16,20,21) -87.0727 estimate D2E/DX2 ! ! D189 D(1,16,20,23) 93.8945 estimate D2E/DX2 ! ! D190 D(4,16,20,21) -134.5994 estimate D2E/DX2 ! ! D191 D(4,16,20,23) 46.3677 estimate D2E/DX2 ! ! D192 D(5,16,20,21) -107.8624 estimate D2E/DX2 ! ! D193 D(5,16,20,23) 73.1047 estimate D2E/DX2 ! ! D194 D(6,16,20,21) -137.9031 estimate D2E/DX2 ! ! D195 D(6,16,20,23) 43.0641 estimate D2E/DX2 ! ! D196 D(15,16,20,21) 0.1488 estimate D2E/DX2 ! ! D197 D(15,16,20,23) -178.884 estimate D2E/DX2 ! ! D198 D(19,16,20,21) 158.0167 estimate D2E/DX2 ! ! D199 D(19,16,20,23) -21.0162 estimate D2E/DX2 ! ! D200 D(10,18,21,20) 54.018 estimate D2E/DX2 ! ! D201 D(15,18,21,20) 0.2374 estimate D2E/DX2 ! ! D202 D(22,18,21,20) -178.9984 estimate D2E/DX2 ! ! D203 D(3,20,21,18) -54.0189 estimate D2E/DX2 ! ! D204 D(16,20,21,18) -0.2389 estimate D2E/DX2 ! ! D205 D(23,20,21,18) 178.9957 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.100827 3 6 0 1.181621 0.000000 -0.712771 4 1 0 2.149635 0.012819 -0.185225 5 6 0 1.215169 -0.451782 -2.131670 6 1 0 2.067212 0.037353 -2.674568 7 1 0 1.436723 -1.556269 -2.124361 8 6 0 -1.205618 0.222257 -0.697320 9 1 0 -2.136117 0.393878 -0.134691 10 6 0 -1.148448 0.429362 -2.060438 11 1 0 -2.037579 0.784646 -2.607011 12 6 0 -0.086240 -0.211933 -2.884418 13 1 0 0.111238 0.398044 -3.805784 14 1 0 -0.492022 -1.200758 -3.240178 15 6 0 -0.093299 2.355048 -1.924750 16 6 0 1.098810 2.135419 -1.235383 17 1 0 -0.232466 2.414552 -3.006383 18 6 0 -1.017660 3.063465 -0.994160 19 1 0 2.093278 1.985883 -1.661416 20 6 0 0.929765 2.704730 0.131937 21 8 0 -0.363849 3.253519 0.239775 22 8 0 -2.153157 3.502032 -1.078204 23 8 0 1.643077 2.802792 1.116985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100827 0.000000 3 C 1.379953 2.164571 0.000000 4 H 2.157638 2.505000 1.102506 0.000000 5 C 2.494947 3.482784 1.489465 2.208558 0.000000 6 H 3.380544 4.304460 2.152746 2.490828 1.122484 7 H 2.999842 3.858495 2.116515 2.594326 1.126513 8 C 1.410379 2.176292 2.397613 3.400563 2.893423 9 H 2.176299 2.498928 3.390679 4.302955 3.991764 10 C 2.397643 3.390705 2.725762 3.816711 2.523524 11 H 3.400574 4.302960 3.816682 4.898318 3.512132 12 C 2.893479 3.991809 2.523577 3.512164 1.522440 13 H 3.828159 4.923987 3.297103 4.172757 2.177963 14 H 3.490367 4.530809 3.260473 4.217091 2.168929 15 C 3.042962 3.835241 2.939484 3.680046 3.103739 16 C 2.700661 3.350414 2.199999 2.590849 2.740525 17 H 3.862957 4.770039 3.618060 4.404731 3.328158 18 C 3.377692 3.848301 3.781645 4.471306 4.316991 19 H 3.329541 3.994437 2.382179 2.464812 2.633329 20 C 2.863116 3.019731 2.844737 2.972383 3.894732 21 O 3.282570 3.385142 3.725749 4.123150 4.674003 22 O 4.250039 4.652793 4.849589 5.611242 5.299816 23 O 3.435549 3.248939 3.378845 3.120305 4.618345 6 7 8 9 10 6 H 0.000000 7 H 1.799966 0.000000 8 C 3.828201 3.490210 0.000000 9 H 4.924029 4.530678 1.100832 0.000000 10 C 3.297165 3.260357 1.379947 2.164544 0.000000 11 H 4.172808 4.217062 2.157628 2.504950 1.102507 12 C 2.177967 2.168950 2.494981 3.482815 1.489459 13 H 2.288139 2.898867 3.380468 4.304363 2.152678 14 H 2.898709 2.256433 3.000053 3.858751 2.116595 15 C 3.256032 4.204665 2.700488 3.350165 2.200003 16 C 2.722304 3.812221 3.043040 3.835263 2.939645 17 H 3.324108 4.396768 3.329408 3.994199 2.382187 18 C 4.636547 5.351943 2.862849 3.019326 2.844741 19 H 2.196344 3.632110 3.862975 4.770026 3.618116 20 C 4.035487 4.848092 3.377899 3.848475 3.781901 21 O 4.974654 5.653782 3.282571 3.385071 3.725914 22 O 5.688927 6.290317 3.435088 3.248250 3.378687 23 O 4.712050 5.436020 4.250403 4.653157 4.849927 11 12 13 14 15 11 H 0.000000 12 C 2.208585 0.000000 13 H 2.490770 1.122490 0.000000 14 H 2.594509 1.126498 1.800000 0.000000 15 C 2.590727 2.740512 2.722129 3.812228 0.000000 16 C 3.680066 3.103824 3.255876 4.204762 1.394484 17 H 2.464655 2.633379 2.196242 3.632148 1.092171 18 C 2.972296 3.894722 4.035358 4.848144 1.490737 19 H 4.404668 3.328127 3.323858 4.396697 2.233102 20 C 4.471430 4.317128 4.636424 5.352147 2.323553 21 O 4.123214 4.674079 4.974534 5.653944 2.359156 22 O 3.120064 4.618235 4.711892 5.435967 2.505041 23 O 5.611442 5.300032 5.688848 6.290622 3.530953 16 17 18 19 20 16 C 0.000000 17 H 2.233080 0.000000 18 C 2.323554 2.255362 0.000000 19 H 1.092169 2.720621 3.359218 0.000000 20 C 1.490723 3.359172 2.277992 2.255353 0.000000 21 O 2.359154 3.355394 1.409320 3.355428 1.409338 22 O 3.530952 2.930792 1.220146 4.546543 3.406543 23 O 2.505045 4.546488 3.406524 2.930790 1.220143 21 22 23 21 O 0.000000 22 O 2.236168 0.000000 23 O 2.236158 4.440628 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 -0.821398 -0.705063 1.423320 2 1 0 -0.283105 -1.249177 2.214523 3 6 0 -1.315931 -1.362929 0.315655 4 1 0 -1.166501 -2.449220 0.200936 5 6 0 -2.404013 -0.761471 -0.504608 6 1 0 -2.352393 -1.144466 -1.558468 7 1 0 -3.381532 -1.128534 -0.081817 8 6 0 -0.821501 0.705315 1.423109 9 1 0 -0.283220 1.249751 2.214106 10 6 0 -1.316280 1.362834 0.315357 11 1 0 -1.166906 2.449098 0.200294 12 6 0 -2.404195 0.760969 -0.504820 13 1 0 -2.352420 1.143673 -1.558785 14 1 0 -3.381867 1.127899 -0.082305 15 6 0 0.282520 0.697163 -1.041380 16 6 0 0.282674 -0.697321 -1.041338 17 1 0 -0.177810 1.360140 -1.777175 18 6 0 1.463493 1.139064 -0.246193 19 1 0 -0.177647 -1.360481 -1.776970 20 6 0 1.463762 -1.138928 -0.246184 21 8 0 2.150203 0.000162 0.220194 22 8 0 1.941394 2.220453 0.055412 23 8 0 1.941982 -2.220175 0.055413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582312 0.8609022 0.6516210 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.8736745632 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=899243. SCF Done: E(RAM1) = -0.523881641932E-01 A.U. after 16 cycles Convg = 0.6955D-08 -V/T = 0.9989 ********************************************************************** 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 -- -1.55512 -1.45834 -1.44324 -1.36894 -1.23472 Alpha occ. eigenvalues -- -1.19129 -1.18539 -0.97059 -0.89563 -0.86705 Alpha occ. eigenvalues -- -0.83318 -0.81399 -0.68209 -0.66110 -0.64647 Alpha occ. eigenvalues -- -0.64451 -0.63031 -0.60005 -0.58855 -0.57215 Alpha occ. eigenvalues -- -0.55346 -0.54821 -0.54308 -0.53068 -0.52259 Alpha occ. eigenvalues -- -0.47832 -0.47233 -0.45793 -0.45413 -0.44483 Alpha occ. eigenvalues -- -0.43101 -0.42483 -0.37132 -0.34394 Alpha virt. eigenvalues -- -0.03721 -0.01907 0.03060 0.05418 0.06701 Alpha virt. eigenvalues -- 0.06768 0.09044 0.10408 0.11489 0.11690 Alpha virt. eigenvalues -- 0.11832 0.12961 0.13628 0.13843 0.14088 Alpha virt. eigenvalues -- 0.14371 0.14589 0.15079 0.15319 0.15494 Alpha virt. eigenvalues -- 0.16057 0.16379 0.17802 0.18488 0.19345 Alpha virt. eigenvalues -- 0.19599 0.22728 0.23052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149963 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847827 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.099758 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861452 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138275 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.911490 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.900411 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.149959 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847824 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.099737 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861448 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138266 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.911493 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900399 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.198808 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.198807 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.822573 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678391 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.822570 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678387 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258239 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.261968 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.261955 Mulliken atomic charges: 1 1 C -0.149963 2 H 0.152173 3 C -0.099758 4 H 0.138548 5 C -0.138275 6 H 0.088510 7 H 0.099589 8 C -0.149959 9 H 0.152176 10 C -0.099737 11 H 0.138552 12 C -0.138266 13 H 0.088507 14 H 0.099601 15 C -0.198808 16 C -0.198807 17 H 0.177427 18 C 0.321609 19 H 0.177430 20 C 0.321613 21 O -0.258239 22 O -0.261968 23 O -0.261955 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002210 3 C 0.038790 5 C 0.049823 8 C 0.002216 10 C 0.038815 12 C 0.049842 15 C -0.021381 16 C -0.021376 18 C 0.321609 20 C 0.321613 21 O -0.258239 22 O -0.261968 23 O -0.261955 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6440 Y= -0.0006 Z= -2.0378 Tot= 6.0006 N-N= 4.688736745632D+02 E-N=-8.398857729030D+02 KE=-4.712766057448D+01 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 -0.000002515 0.000015770 -0.000009403 2 1 -0.000000029 -0.000000109 -0.000001227 3 6 0.000420542 -0.010976054 0.002690501 4 1 0.000001910 0.000016802 -0.000004767 5 6 0.000011602 -0.000018465 -0.000001309 6 1 0.000001560 0.000007666 0.000001666 7 1 -0.000005273 0.000000947 -0.000003096 8 6 0.000003115 -0.000003120 0.000003772 9 1 0.000003121 -0.000002493 0.000000403 10 6 -0.005421195 -0.009879625 -0.000688935 11 1 0.000005590 0.000005768 -0.000003023 12 6 0.000000818 0.000000937 -0.000003125 13 1 0.000000657 -0.000000740 -0.000003031 14 1 -0.000002054 -0.000001021 0.000002105 15 6 0.005416123 0.009896258 0.000698734 16 6 -0.000429206 0.010951779 -0.002678648 17 1 -0.000007004 -0.000004336 0.000000549 18 6 -0.000006298 -0.000003643 -0.000007370 19 1 0.000001833 -0.000001144 0.000003021 20 6 -0.000003408 -0.000002783 0.000006050 21 8 0.000005634 -0.000002932 -0.000003786 22 8 -0.000000646 0.000001568 -0.000000822 23 8 0.000005124 -0.000001030 0.000001741 ------------------------------------------------------------------- Cartesian Forces: Max 0.010976054 RMS 0.002719819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002586396 RMS 0.000410230 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006680 RMS(Int)= 0.00023813 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000058 -0.000159 0.000067 2 1 0 0.000089 -0.000153 1.100894 3 6 0 1.181654 -0.000342 -0.712666 4 1 0 2.149555 0.012599 -0.185205 5 6 0 1.215180 -0.451829 -2.131613 6 1 0 2.067220 0.037394 -2.674531 7 1 0 1.436730 -1.556317 -2.124325 8 6 0 -1.205577 0.222226 -0.697311 9 1 0 -2.136077 0.393862 -0.134689 10 6 0 -1.148436 0.429403 -2.060437 11 1 0 -2.037568 0.784715 -2.606997 12 6 0 -0.086228 -0.211893 -2.884407 13 1 0 0.111252 0.398118 -3.805759 14 1 0 -0.491979 -1.200733 -3.240160 15 6 0 -0.093313 2.355153 -1.924770 16 6 0 1.098743 2.135614 -1.235445 17 1 0 -0.232487 2.414615 -3.006377 18 6 0 -1.017672 3.063537 -0.994208 19 1 0 2.093146 1.986006 -1.661409 20 6 0 0.929747 2.704784 0.131833 21 8 0 -0.363861 3.253589 0.239688 22 8 0 -2.153182 3.502070 -1.078251 23 8 0 1.643081 2.802797 1.116870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100827 0.000000 3 C 1.379911 2.164508 0.000000 4 H 2.157504 2.504878 1.102368 0.000000 5 C 2.494911 3.482751 1.489421 2.208451 0.000000 6 H 3.380538 4.304448 2.152804 2.490811 1.122529 7 H 2.999782 3.858448 2.116342 2.594187 1.126513 8 C 1.410442 2.176378 2.397633 3.400456 2.893378 9 H 2.176347 2.499023 3.390691 4.302854 3.991719 10 C 2.397757 3.390817 2.725892 3.816670 2.523553 11 H 3.400695 4.303082 3.816830 4.898289 3.512179 12 C 2.893521 3.991855 2.523636 3.512096 1.522476 13 H 3.828224 4.924045 3.297235 4.172735 2.178034 14 H 3.490351 4.530814 3.260401 4.216946 2.168900 15 C 3.043224 3.835470 2.939914 3.680231 3.103882 16 C 2.700948 3.350674 2.200563 2.591216 2.740717 17 H 3.863148 4.770206 3.618414 4.404862 3.328280 18 C 3.377956 3.848569 3.782017 4.471468 4.317072 19 H 3.329620 3.994499 2.382542 2.465095 2.633430 20 C 2.863284 3.019937 2.845055 2.972591 3.894722 21 O 3.282793 3.385405 3.726078 4.123324 4.674030 22 O 4.250273 4.653043 4.849914 5.611371 5.299882 23 O 3.435598 3.249031 3.379009 3.120435 4.618260 6 7 8 9 10 6 H 0.000000 7 H 1.800043 0.000000 8 C 3.828154 3.490182 0.000000 9 H 4.923979 4.530651 1.100832 0.000000 10 C 3.297154 3.260406 1.379964 2.164533 0.000000 11 H 4.172809 4.217126 2.157662 2.504950 1.102511 12 C 2.177965 2.169009 2.494953 3.482782 1.489454 13 H 2.288146 2.898953 3.380448 4.304330 2.152659 14 H 2.898688 2.256423 3.000020 3.858723 2.116608 15 C 3.256080 4.204813 2.700586 3.350214 2.200046 16 C 2.722397 3.812439 3.043112 3.835286 2.939657 17 H 3.324147 4.396885 3.329453 3.994206 2.382190 18 C 4.636549 5.352037 2.862954 3.019398 2.844750 19 H 2.196401 3.632248 3.862898 4.769918 3.618023 20 C 4.035405 4.848119 3.377896 3.848463 3.781831 21 O 4.974609 5.653837 3.282623 3.385106 3.725877 22 O 5.688927 6.290391 3.435178 3.248316 3.378681 23 O 4.711907 5.435973 4.250347 4.653106 4.849829 11 12 13 14 15 11 H 0.000000 12 C 2.208600 0.000000 13 H 2.490766 1.122498 0.000000 14 H 2.594561 1.126498 1.800032 0.000000 15 C 2.590721 2.740562 2.722123 3.812285 0.000000 16 C 3.680018 3.103872 3.255848 4.204818 1.394405 17 H 2.464629 2.633404 2.196231 3.632180 1.092143 18 C 2.972255 3.894725 4.035312 4.848160 1.490702 19 H 4.404548 3.328087 3.323783 4.396662 2.232988 20 C 4.471332 4.317049 4.636299 5.352075 2.323470 21 O 4.123136 4.674037 4.974443 5.653914 2.359081 22 O 3.120008 4.618227 4.711845 5.435974 2.505010 23 O 5.611329 5.299914 5.688696 6.290505 3.530867 16 17 18 19 20 16 C 0.000000 17 H 2.232983 0.000000 18 C 2.323456 2.255313 0.000000 19 H 1.092092 2.720518 3.359080 0.000000 20 C 1.490625 3.359069 2.277963 2.255184 0.000000 21 O 2.359045 3.355305 1.409286 3.355267 1.409341 22 O 3.530854 2.930750 1.220146 4.546408 3.406526 23 O 2.504959 4.546383 3.406500 2.930621 1.220143 21 22 23 21 O 0.000000 22 O 2.236152 0.000000 23 O 2.236175 4.440625 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 0.821675 0.705161 1.423341 2 1 0 0.283494 1.249407 2.214528 3 6 0 1.316354 1.362933 0.315738 4 1 0 1.166967 2.449079 0.200906 5 6 0 2.404081 0.761213 -0.504723 6 1 0 2.352376 1.144130 -1.558655 7 1 0 3.381681 1.128170 -0.082026 8 6 0 0.821528 -0.705281 1.423113 9 1 0 0.283220 -1.249616 2.214161 10 6 0 1.316099 -1.362959 0.315341 11 1 0 1.166559 -2.449211 0.200343 12 6 0 2.404031 -0.761263 -0.504927 13 1 0 2.352110 -1.144015 -1.558875 14 1 0 3.381699 -1.128253 -0.082456 15 6 0 -0.282754 -0.697216 -1.041367 16 6 0 -0.282805 0.697189 -1.041447 17 1 0 0.177476 -1.360274 -1.777112 18 6 0 -1.463687 -1.138941 -0.246088 19 1 0 0.177569 1.360244 -1.777028 20 6 0 -1.463645 1.139022 -0.246233 21 8 0 -2.150213 0.000049 0.220250 22 8 0 -1.941671 -2.220263 0.055628 23 8 0 -1.941668 2.220362 0.055338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581956 0.8608752 0.6516093 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.8709216844 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=899243. SCF Done: E(RAM1) = -0.524010609897E-01 A.U. after 18 cycles Convg = 0.4715D-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 0.000007285 0.000024377 -0.000041439 2 1 -0.000009911 0.000002335 -0.000003079 3 6 0.000326413 -0.010966674 0.002676709 4 1 0.000081828 0.000015525 0.000035549 5 6 0.000014588 -0.000007107 -0.000045254 6 1 -0.000015916 -0.000007349 0.000022145 7 1 -0.000004559 -0.000001371 -0.000019575 8 6 0.000003689 0.000011177 -0.000053892 9 1 0.000007058 0.000000808 0.000003476 10 6 -0.005436932 -0.009944944 -0.000615791 11 1 0.000010268 0.000005757 0.000001132 12 6 0.000020393 0.000001733 0.000009587 13 1 0.000005381 -0.000008084 0.000002710 14 1 -0.000006151 0.000002969 -0.000000803 15 6 0.005443587 0.009923956 0.000673404 16 6 -0.000422695 0.010955738 -0.002717004 17 1 -0.000015932 -0.000014240 -0.000022501 18 6 -0.000053673 0.000004480 0.000001555 19 1 0.000046141 -0.000031716 -0.000015964 20 6 0.000002019 0.000011421 0.000065468 21 8 -0.000001184 0.000014080 0.000038229 22 8 -0.000003751 0.000004678 -0.000002260 23 8 0.000002052 0.000002452 0.000007598 ------------------------------------------------------------------- Cartesian Forces: Max 0.010966674 RMS 0.002725542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002591672 RMS 0.000409667 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006680 RMS(Int)= 0.00023813 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000035 -0.000017 -0.000035 2 1 0 -0.000025 -0.000003 1.100792 3 6 0 1.181626 0.000042 -0.712774 4 1 0 2.149636 0.012889 -0.185216 5 6 0 1.215165 -0.451739 -2.131668 6 1 0 2.067205 0.037431 -2.674555 7 1 0 1.436695 -1.556231 -2.124384 8 6 0 -1.205744 0.222132 -0.697360 9 1 0 -2.136255 0.393767 -0.134757 10 6 0 -1.148644 0.429063 -2.060465 11 1 0 -2.037619 0.784420 -2.606967 12 6 0 -0.086307 -0.211966 -2.884406 13 1 0 0.111214 0.398090 -3.805765 14 1 0 -0.492068 -1.200796 -3.240173 15 6 0 -0.093164 2.355205 -1.924695 16 6 0 1.098862 2.135512 -1.235365 17 1 0 -0.232378 2.414635 -3.006249 18 6 0 -1.017549 3.063495 -0.994190 19 1 0 2.093300 1.985938 -1.661384 20 6 0 0.929831 2.704787 0.131934 21 8 0 -0.363751 3.253569 0.239751 22 8 0 -2.153060 3.502020 -1.078265 23 8 0 1.643139 2.802814 1.116988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100827 0.000000 3 C 1.379971 2.164560 0.000000 4 H 2.157671 2.505000 1.102509 0.000000 5 C 2.494919 3.482750 1.489460 2.208573 0.000000 6 H 3.380524 4.304427 2.152728 2.490825 1.122492 7 H 2.999809 3.858467 2.116527 2.594378 1.126513 8 C 1.410442 2.176340 2.397728 3.400684 2.893465 9 H 2.176385 2.499023 3.390790 4.303078 3.991811 10 C 2.397662 3.390718 2.725892 3.816858 2.523583 11 H 3.400468 4.302858 3.816641 4.898289 3.512064 12 C 2.893434 3.991763 2.523606 3.512211 1.522476 13 H 3.828112 4.923936 3.297092 4.172759 2.177961 14 H 3.490338 4.530782 3.260523 4.217155 2.168989 15 C 3.043034 3.835264 2.939495 3.679997 3.103787 16 C 2.700759 3.350464 2.200042 2.590843 2.740576 17 H 3.862880 4.769932 3.617968 4.404611 3.328118 18 C 3.377689 3.848289 3.781575 4.471208 4.316913 19 H 3.329587 3.994444 2.382182 2.464785 2.633354 20 C 2.863220 3.019802 2.844745 2.972343 3.894736 21 O 3.282622 3.385176 3.725712 4.123071 4.673961 22 O 4.249983 4.652743 4.849491 5.611128 5.299699 23 O 3.435640 3.249005 3.378839 3.120249 4.618338 6 7 8 9 10 6 H 0.000000 7 H 1.799997 0.000000 8 C 3.828265 3.490194 0.000000 9 H 4.924087 4.530682 1.100832 0.000000 10 C 3.297297 3.260284 1.379905 2.164481 0.000000 11 H 4.172786 4.216916 2.157494 2.504828 1.102370 12 C 2.178038 2.168920 2.494945 3.482782 1.489415 13 H 2.288146 2.898846 3.380462 4.304351 2.152736 14 H 2.898795 2.256423 2.999993 3.858704 2.116423 15 C 3.256004 4.204720 2.700775 3.350424 2.200567 16 C 2.722298 3.812277 3.043301 3.835492 2.940075 17 H 3.324034 4.396733 3.329486 3.994261 2.382550 18 C 4.636422 5.351871 2.863018 3.019533 2.845059 19 H 2.196332 3.632142 3.863165 4.770192 3.618469 20 C 4.035442 4.848108 3.378163 3.848743 3.782273 21 O 4.974563 5.653752 3.282795 3.385335 3.726243 22 O 5.688775 6.290199 3.435136 3.248342 3.378851 23 O 4.712003 5.436026 4.250637 4.653407 4.850253 11 12 13 14 15 11 H 0.000000 12 C 2.208478 0.000000 13 H 2.490753 1.122535 0.000000 14 H 2.594371 1.126498 1.800078 0.000000 15 C 2.591093 2.740704 2.722222 3.812447 0.000000 16 C 3.680252 3.103968 3.255924 4.204910 1.394405 17 H 2.464938 2.633479 2.196300 3.632286 1.092094 18 C 2.972504 3.894711 4.035275 4.848171 1.490639 19 H 4.404799 3.328250 3.323897 4.396814 2.233005 20 C 4.471593 4.317208 4.636427 5.352241 2.323456 21 O 4.123389 4.674106 4.974490 5.653999 2.359047 22 O 3.120194 4.618150 4.711749 5.435920 2.504956 23 O 5.611571 5.300097 5.688847 6.290696 3.530855 16 17 18 19 20 16 C 0.000000 17 H 2.232966 0.000000 18 C 2.323470 2.255193 0.000000 19 H 1.092141 2.720518 3.359116 0.000000 20 C 1.490688 3.359034 2.277963 2.255304 0.000000 21 O 2.359079 3.355233 1.409323 3.355339 1.409304 22 O 3.530866 2.930623 1.220146 4.546439 3.406520 23 O 2.505013 4.546353 3.406506 2.930748 1.220143 21 22 23 21 O 0.000000 22 O 2.236185 0.000000 23 O 2.236142 4.440625 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 -0.821424 -0.705029 1.423324 2 1 0 -0.283105 -1.249042 2.214578 3 6 0 -1.315749 -1.363054 0.315639 4 1 0 -1.166153 -2.449333 0.200985 5 6 0 -2.403849 -0.761764 -0.504715 6 1 0 -2.352083 -1.144808 -1.558558 7 1 0 -3.381364 -1.128888 -0.081968 8 6 0 -0.821779 0.705413 1.423130 9 1 0 -0.283609 1.249981 2.214111 10 6 0 -1.316704 1.362838 0.315440 11 1 0 -1.167373 2.448956 0.200264 12 6 0 -2.404263 0.760712 -0.504935 13 1 0 -2.352403 1.143337 -1.558972 14 1 0 -3.382015 1.127535 -0.082514 15 6 0 0.282652 0.697031 -1.041489 16 6 0 0.282908 -0.697375 -1.041324 17 1 0 -0.177732 1.359902 -1.777233 18 6 0 1.463376 1.139157 -0.246242 19 1 0 -0.177313 -1.360615 -1.776906 20 6 0 1.463956 -1.138805 -0.246079 21 8 0 2.150213 0.000373 0.220250 22 8 0 1.941080 2.220641 0.055338 23 8 0 1.942259 -2.219984 0.055629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581956 0.8608752 0.6516093 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.8709216894 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=899243. SCF Done: E(RAM1) = -0.524010590432E-01 A.U. after 18 cycles Convg = 0.5208D-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 0.000049808 0.000020529 -0.000037122 2 1 -0.000003552 0.000004566 -0.000002469 3 6 0.000348383 -0.011030986 0.002731012 4 1 -0.000003761 0.000018701 -0.000006598 5 6 -0.000007959 -0.000010456 -0.000011244 6 1 -0.000007449 0.000002854 -0.000000537 7 1 0.000000151 0.000003182 -0.000000495 8 6 0.000027987 0.000002725 -0.000019612 9 1 0.000009904 -0.000003120 0.000008187 10 6 -0.005363586 -0.009898211 -0.000614910 11 1 -0.000065689 0.000032365 -0.000050155 12 6 0.000039635 0.000005694 -0.000026344 13 1 -0.000012636 -0.000016535 0.000019874 14 1 0.000010924 -0.000005595 -0.000007282 15 6 0.005446553 0.009895776 0.000674222 16 6 -0.000412973 0.010981562 -0.002710491 17 1 -0.000019641 -0.000024412 -0.000051367 18 6 -0.000055191 0.000020569 0.000020648 19 1 0.000022766 -0.000016548 -0.000002757 20 6 0.000013120 -0.000006435 0.000051915 21 8 -0.000022164 0.000017950 0.000026103 22 8 -0.000003236 0.000004959 0.000005305 23 8 0.000008607 0.000000865 0.000004118 ------------------------------------------------------------------- Cartesian Forces: Max 0.011030986 RMS 0.002725541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002592063 RMS 0.000409665 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 -- first step. ITU= 0 Eigenvalues --- -0.01741 0.00760 0.00890 0.00900 0.01395 Eigenvalues --- 0.01408 0.01838 0.01895 0.02323 0.02420 Eigenvalues --- 0.02447 0.03056 0.03125 0.03420 0.03530 Eigenvalues --- 0.03632 0.03676 0.03890 0.04092 0.04303 Eigenvalues --- 0.04470 0.04812 0.05013 0.05552 0.05751 Eigenvalues --- 0.06517 0.06758 0.07152 0.07394 0.07901 Eigenvalues --- 0.08110 0.08585 0.09237 0.09278 0.10804 Eigenvalues --- 0.12015 0.12449 0.12553 0.14496 0.15308 Eigenvalues --- 0.15838 0.16774 0.17373 0.22309 0.22613 Eigenvalues --- 0.24496 0.25265 0.25744 0.26314 0.27218 Eigenvalues --- 0.27506 0.30515 0.30913 0.30914 0.31342 Eigenvalues --- 0.33404 0.33591 0.33593 0.37139 0.40688 Eigenvalues --- 0.43045 0.95319 0.95321 Eigenvectors required to have negative eigenvalues: R7 R22 R9 R10 R25 1 -0.32206 -0.31786 -0.22429 -0.22199 -0.22031 R24 R8 R23 R4 R19 1 -0.22015 -0.19213 -0.18754 -0.16661 -0.16556 RFO step: Lambda0=2.608232332D-03 Lambda=-6.88441648D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00820366 RMS(Int)= 0.00021043 Iteration 2 RMS(Cart)= 0.00012016 RMS(Int)= 0.00012896 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08026 0.00000 0.00000 0.00094 0.00094 2.08120 R2 2.60773 -0.00011 0.00000 0.02406 0.02394 2.63167 R3 2.66523 0.00053 0.00000 -0.01365 -0.01356 2.65167 R4 5.10351 0.00164 0.00000 -0.05547 -0.05526 5.04825 R5 2.08343 -0.00057 0.00000 0.00130 0.00122 2.08466 R6 2.81468 -0.00021 0.00000 0.00148 0.00166 2.81634 R7 4.15740 0.00259 0.00000 -0.11538 -0.11551 4.04189 R8 4.50167 0.00157 0.00000 -0.06378 -0.06375 4.43791 R9 5.37577 0.00139 0.00000 -0.08078 -0.08096 5.29481 R10 4.89600 0.00153 0.00000 -0.08230 -0.08226 4.81374 R11 2.12119 0.00023 0.00000 0.00244 0.00236 2.12355 R12 2.12880 0.00000 0.00000 -0.00039 -0.00039 2.12841 R13 2.87699 0.00031 0.00000 0.00296 0.00307 2.88006 R14 5.17884 0.00104 0.00000 -0.04598 -0.04603 5.13281 R15 4.97627 0.00054 0.00000 -0.00800 -0.00796 4.96832 R16 5.14441 0.00037 0.00000 -0.01427 -0.01423 5.13018 R17 2.08027 0.00000 0.00000 0.00094 0.00094 2.08121 R18 2.60772 -0.00011 0.00000 0.02393 0.02379 2.63151 R19 5.10318 0.00164 0.00000 -0.05338 -0.05318 5.05000 R20 2.08344 -0.00057 0.00000 0.00129 0.00122 2.08466 R21 2.81467 -0.00021 0.00000 0.00148 0.00161 2.81628 R22 4.15740 0.00259 0.00000 -0.10954 -0.10966 4.04774 R23 4.50168 0.00156 0.00000 -0.05903 -0.05901 4.44267 R24 5.37578 0.00139 0.00000 -0.07633 -0.07651 5.29927 R25 4.89576 0.00154 0.00000 -0.07793 -0.07790 4.81787 R26 2.12120 0.00023 0.00000 0.00256 0.00248 2.12368 R27 2.12877 0.00000 0.00000 -0.00041 -0.00041 2.12837 R28 5.17882 0.00104 0.00000 -0.04477 -0.04482 5.13400 R29 4.97636 0.00054 0.00000 -0.00731 -0.00726 4.96910 R30 5.14408 0.00037 0.00000 -0.01412 -0.01408 5.13000 R31 2.63519 -0.00067 0.00000 0.01594 0.01590 2.65109 R32 2.06390 -0.00044 0.00000 -0.00026 -0.00020 2.06370 R33 2.81709 -0.00057 0.00000 -0.01357 -0.01351 2.80358 R34 2.06390 -0.00044 0.00000 -0.00048 -0.00043 2.06347 R35 2.81706 -0.00057 0.00000 -0.01371 -0.01365 2.80340 R36 2.66323 -0.00013 0.00000 -0.00816 -0.00828 2.65495 R37 2.30574 0.00000 0.00000 -0.00078 -0.00078 2.30496 R38 2.66326 -0.00014 0.00000 -0.00806 -0.00818 2.65509 R39 2.30574 0.00000 0.00000 -0.00078 -0.00078 2.30496 A1 2.11358 -0.00020 0.00000 0.00014 0.00033 2.11390 A2 2.08796 0.00007 0.00000 0.00667 0.00654 2.09450 A3 2.04591 -0.00017 0.00000 0.00997 0.00990 2.05581 A4 2.06756 0.00015 0.00000 -0.00811 -0.00819 2.05937 A5 1.56782 -0.00012 0.00000 0.00344 0.00345 1.57127 A6 2.09979 0.00013 0.00000 -0.00425 -0.00461 2.09518 A7 2.10753 0.00000 0.00000 -0.00573 -0.00631 2.10122 A8 2.13340 -0.00054 0.00000 0.02190 0.02191 2.15531 A9 1.33956 -0.00002 0.00000 0.01023 0.01015 1.34971 A10 2.02593 0.00020 0.00000 -0.00633 -0.00675 2.01918 A11 1.41501 -0.00007 0.00000 0.00595 0.00601 1.42102 A12 1.49532 -0.00021 0.00000 0.00904 0.00903 1.50435 A13 2.18127 -0.00070 0.00000 0.02711 0.02730 2.20857 A14 0.87567 -0.00049 0.00000 0.01029 0.01038 0.88604 A15 1.92374 0.00013 0.00000 -0.00822 -0.00807 1.91567 A16 1.87092 -0.00035 0.00000 0.00777 0.00778 1.87869 A17 1.98665 0.00019 0.00000 -0.00617 -0.00636 1.98029 A18 1.85573 0.00023 0.00000 -0.00294 -0.00269 1.85304 A19 1.91886 -0.00010 0.00000 0.00154 0.00147 1.92033 A20 0.96413 -0.00012 0.00000 0.00865 0.00873 0.97286 A21 1.90264 -0.00010 0.00000 0.00860 0.00841 1.91105 A22 2.77020 0.00026 0.00000 -0.01721 -0.01725 2.75295 A23 2.56966 0.00024 0.00000 -0.00547 -0.00525 2.56441 A24 1.54748 -0.00009 0.00000 0.00131 0.00130 1.54878 A25 1.80031 -0.00015 0.00000 -0.00085 -0.00097 1.79934 A26 2.08797 0.00008 0.00000 0.00646 0.00635 2.09432 A27 2.06761 0.00015 0.00000 -0.00773 -0.00781 2.05980 A28 1.56788 -0.00012 0.00000 0.00230 0.00232 1.57020 A29 2.11353 -0.00020 0.00000 -0.00003 0.00014 2.11368 A30 2.04580 -0.00017 0.00000 0.00993 0.00986 2.05565 A31 2.09979 0.00013 0.00000 -0.00372 -0.00403 2.09576 A32 2.10760 0.00000 0.00000 -0.00539 -0.00592 2.10168 A33 2.13323 -0.00054 0.00000 0.02006 0.02007 2.15330 A34 1.33936 -0.00002 0.00000 0.00936 0.00930 1.34865 A35 2.02597 0.00020 0.00000 -0.00598 -0.00634 2.01963 A36 1.41485 -0.00007 0.00000 0.00575 0.00580 1.42066 A37 1.49523 -0.00021 0.00000 0.00870 0.00869 1.50393 A38 2.18126 -0.00070 0.00000 0.02503 0.02521 2.20647 A39 0.87567 -0.00049 0.00000 0.00946 0.00954 0.88521 A40 1.98659 0.00019 0.00000 -0.00597 -0.00615 1.98044 A41 1.91885 -0.00010 0.00000 0.00144 0.00138 1.92023 A42 1.90263 -0.00010 0.00000 0.00884 0.00866 1.91129 A43 1.54742 -0.00009 0.00000 0.00079 0.00078 1.54820 A44 1.80030 -0.00015 0.00000 -0.00130 -0.00142 1.79888 A45 1.92365 0.00013 0.00000 -0.00758 -0.00745 1.91620 A46 1.87105 -0.00035 0.00000 0.00680 0.00680 1.87785 A47 1.85579 0.00023 0.00000 -0.00298 -0.00275 1.85304 A48 0.96400 -0.00012 0.00000 0.00824 0.00832 0.97232 A49 2.77032 0.00026 0.00000 -0.01660 -0.01664 2.75369 A50 2.56967 0.00024 0.00000 -0.00535 -0.00515 2.56452 A51 0.83907 -0.00038 0.00000 0.01550 0.01558 0.85464 A52 0.95263 -0.00033 0.00000 0.01303 0.01299 0.96562 A53 1.34615 -0.00034 0.00000 0.01605 0.01599 1.36214 A54 1.57383 0.00012 0.00000 -0.00308 -0.00310 1.57073 A55 2.02715 -0.00049 0.00000 0.03102 0.03114 2.05830 A56 1.40623 -0.00001 0.00000 0.00497 0.00496 1.41119 A57 0.88167 -0.00015 0.00000 0.00625 0.00615 0.88782 A58 1.87826 0.00003 0.00000 0.00290 0.00291 1.88116 A59 0.85255 -0.00031 0.00000 0.00952 0.00954 0.86209 A60 0.97475 -0.00021 0.00000 0.00692 0.00687 0.98162 A61 2.31350 -0.00023 0.00000 0.00985 0.00992 2.32342 A62 1.24147 -0.00013 0.00000 0.01444 0.01447 1.25594 A63 1.55790 -0.00014 0.00000 0.00849 0.00845 1.56635 A64 1.59418 0.00009 0.00000 -0.00122 -0.00122 1.59297 A65 2.29872 -0.00036 0.00000 0.01712 0.01710 2.31581 A66 1.73568 0.00006 0.00000 -0.00017 -0.00019 1.73550 A67 0.88200 -0.00014 0.00000 0.01170 0.01179 0.89380 A68 2.53151 -0.00035 0.00000 0.01503 0.01491 2.54641 A69 2.22319 0.00010 0.00000 -0.00791 -0.00821 2.21499 A70 1.87164 0.00014 0.00000 -0.00274 -0.00282 1.86883 A71 2.10985 -0.00005 0.00000 -0.00467 -0.00508 2.10477 A72 0.83902 -0.00038 0.00000 0.01595 0.01602 0.85505 A73 0.95258 -0.00033 0.00000 0.01328 0.01325 0.96582 A74 1.34608 -0.00034 0.00000 0.01634 0.01628 1.36236 A75 1.57365 0.00012 0.00000 -0.00265 -0.00267 1.57098 A76 2.02712 -0.00049 0.00000 0.03149 0.03162 2.05873 A77 1.40632 -0.00001 0.00000 0.00503 0.00501 1.41133 A78 0.88165 -0.00015 0.00000 0.00634 0.00624 0.88789 A79 1.87810 0.00003 0.00000 0.00341 0.00341 1.88151 A80 0.85252 -0.00031 0.00000 0.00990 0.00991 0.86243 A81 0.97472 -0.00021 0.00000 0.00715 0.00709 0.98181 A82 2.31331 -0.00023 0.00000 0.01074 0.01082 2.32412 A83 1.24151 -0.00013 0.00000 0.01450 0.01453 1.25604 A84 1.55789 -0.00014 0.00000 0.00865 0.00861 1.56650 A85 1.59410 0.00009 0.00000 -0.00088 -0.00087 1.59323 A86 2.29873 -0.00036 0.00000 0.01748 0.01746 2.31619 A87 1.73568 0.00006 0.00000 0.00004 0.00002 1.73570 A88 0.88195 -0.00014 0.00000 0.01186 0.01196 0.89390 A89 2.53146 -0.00035 0.00000 0.01543 0.01530 2.54676 A90 2.22324 0.00010 0.00000 -0.00819 -0.00850 2.21474 A91 1.87165 0.00014 0.00000 -0.00300 -0.00308 1.86857 A92 2.10986 -0.00004 0.00000 -0.00458 -0.00501 2.10485 A93 2.06505 0.00001 0.00000 0.00040 0.00037 2.06542 A94 1.83819 -0.00034 0.00000 0.01222 0.01230 1.85049 A95 1.89968 -0.00013 0.00000 0.00099 0.00105 1.90073 A96 2.35303 0.00004 0.00000 -0.00125 -0.00120 2.35183 A97 2.03037 0.00009 0.00000 0.00025 0.00013 2.03051 A98 2.06487 0.00001 0.00000 0.00047 0.00044 2.06531 A99 1.83836 -0.00034 0.00000 0.01223 0.01232 1.85068 A100 1.89967 -0.00013 0.00000 0.00119 0.00125 1.90092 A101 2.35306 0.00004 0.00000 -0.00138 -0.00132 2.35174 A102 2.03034 0.00009 0.00000 0.00019 0.00007 2.03041 A103 1.88212 -0.00002 0.00000 0.00350 0.00342 1.88554 D1 -0.01347 -0.00056 0.00000 0.02072 0.02070 0.00723 D2 2.78087 0.00058 0.00000 -0.03536 -0.03528 2.74559 D3 -1.74105 -0.00018 0.00000 0.00053 0.00058 -1.74047 D4 -1.35489 -0.00025 0.00000 0.00140 0.00149 -1.35340 D5 2.94790 -0.00039 0.00000 0.01313 0.01322 2.96111 D6 -0.54095 0.00075 0.00000 -0.04295 -0.04277 -0.58372 D7 1.22031 0.00000 0.00000 -0.00705 -0.00691 1.21341 D8 1.60648 -0.00008 0.00000 -0.00619 -0.00600 1.60048 D9 0.00008 0.00000 0.00000 0.00070 0.00071 0.00079 D10 2.96423 0.00014 0.00000 -0.00743 -0.00733 2.95690 D11 2.12300 -0.00026 0.00000 0.01640 0.01643 2.13943 D12 -2.96399 -0.00014 0.00000 0.00884 0.00874 -2.95525 D13 0.00015 0.00000 0.00000 0.00071 0.00071 0.00086 D14 -0.84108 -0.00040 0.00000 0.02454 0.02447 -0.81661 D15 -2.12292 0.00026 0.00000 -0.01589 -0.01592 -2.13884 D16 0.84122 0.00040 0.00000 -0.02402 -0.02395 0.81727 D17 -0.00001 0.00000 0.00000 -0.00019 -0.00019 -0.00020 D18 1.41956 0.00010 0.00000 -0.01316 -0.01329 1.40626 D19 2.52730 0.00001 0.00000 -0.01357 -0.01357 2.51373 D20 2.38536 -0.00001 0.00000 -0.01303 -0.01302 2.37233 D21 -2.15851 0.00004 0.00000 -0.01297 -0.01299 -2.17151 D22 1.80920 0.00007 0.00000 -0.01570 -0.01576 1.79344 D23 -0.28311 0.00017 0.00000 -0.01581 -0.01591 -0.29902 D24 -2.70510 0.00006 0.00000 0.00018 0.00007 -2.70503 D25 -1.59736 -0.00003 0.00000 -0.00023 -0.00021 -1.59757 D26 -1.73930 -0.00005 0.00000 0.00030 0.00034 -1.73896 D27 0.00001 0.00000 0.00000 0.00037 0.00037 0.00038 D28 -2.31545 0.00002 0.00000 -0.00237 -0.00240 -2.31786 D29 1.87542 0.00012 0.00000 -0.00247 -0.00256 1.87287 D30 2.68287 -0.00061 0.00000 0.03317 0.03303 2.71590 D31 -1.58771 -0.00046 0.00000 0.02975 0.02994 -1.55777 D32 0.51766 -0.00071 0.00000 0.04215 0.04197 0.55963 D33 -0.79195 0.00048 0.00000 -0.02025 -0.02022 -0.81217 D34 1.22065 0.00062 0.00000 -0.02367 -0.02331 1.19734 D35 -2.95717 0.00037 0.00000 -0.01127 -0.01128 -2.96845 D36 1.02115 -0.00012 0.00000 0.00539 0.00547 1.02662 D37 3.03375 0.00002 0.00000 0.00197 0.00239 3.03613 D38 -1.14407 -0.00023 0.00000 0.01437 0.01442 -1.12965 D39 -0.58005 0.00023 0.00000 -0.01228 -0.01229 -0.59234 D40 1.72500 0.00005 0.00000 0.00029 0.00036 1.72536 D41 -2.71861 0.00003 0.00000 -0.00238 -0.00225 -2.72086 D42 -0.41357 -0.00016 0.00000 0.01019 0.01040 -0.40317 D43 1.48729 0.00015 0.00000 -0.00945 -0.00953 1.47777 D44 -2.49085 -0.00003 0.00000 0.00312 0.00312 -2.48773 D45 2.13378 -0.00003 0.00000 -0.00303 -0.00306 2.13071 D46 -1.84436 -0.00021 0.00000 0.00954 0.00958 -1.83478 D47 -0.00006 0.00000 0.00000 -0.00155 -0.00154 -0.00160 D48 2.16762 0.00023 0.00000 -0.01483 -0.01476 2.15286 D49 -2.08766 0.00039 0.00000 -0.01254 -0.01229 -2.09995 D50 0.84307 0.00058 0.00000 -0.02852 -0.02850 0.81457 D51 1.16510 0.00041 0.00000 -0.02331 -0.02328 1.14182 D52 -2.16791 -0.00023 0.00000 0.01266 0.01258 -2.15532 D53 -0.00023 0.00000 0.00000 -0.00063 -0.00063 -0.00087 D54 2.02768 0.00016 0.00000 0.00167 0.00184 2.02951 D55 -1.32478 0.00034 0.00000 -0.01432 -0.01437 -1.33915 D56 -1.00275 0.00018 0.00000 -0.00910 -0.00916 -1.01191 D57 2.08743 -0.00039 0.00000 0.01039 0.01013 2.09756 D58 -2.02808 -0.00016 0.00000 -0.00290 -0.00309 -2.03117 D59 -0.00017 0.00000 0.00000 -0.00060 -0.00061 -0.00079 D60 2.93055 0.00019 0.00000 -0.01659 -0.01682 2.91373 D61 -3.03060 0.00002 0.00000 -0.01137 -0.01161 -3.04221 D62 -0.84318 -0.00058 0.00000 0.02704 0.02702 -0.81616 D63 1.32449 -0.00034 0.00000 0.01375 0.01380 1.33829 D64 -2.93078 -0.00018 0.00000 0.01605 0.01627 -2.91451 D65 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00001 D66 0.32198 -0.00017 0.00000 0.00528 0.00528 0.32725 D67 -1.16525 -0.00041 0.00000 0.02170 0.02167 -1.14357 D68 1.00243 -0.00017 0.00000 0.00841 0.00846 1.01088 D69 3.03034 -0.00002 0.00000 0.01071 0.01093 3.04126 D70 -0.32212 0.00017 0.00000 -0.00528 -0.00528 -0.32740 D71 -0.00009 0.00000 0.00000 -0.00006 -0.00007 -0.00016 D72 -1.00670 -0.00004 0.00000 0.01760 0.01736 -0.98933 D73 0.07778 -0.00025 0.00000 0.02795 0.02780 0.10558 D74 -2.56441 -0.00011 0.00000 0.01980 0.01958 -2.54483 D75 -0.56256 0.00002 0.00000 0.02231 0.02206 -0.54050 D76 1.55782 0.00007 0.00000 -0.00232 -0.00234 1.55548 D77 2.64230 -0.00014 0.00000 0.00802 0.00809 2.65039 D78 0.00011 0.00000 0.00000 -0.00013 -0.00012 -0.00002 D79 2.00196 0.00013 0.00000 0.00238 0.00236 2.00432 D80 1.00042 0.00047 0.00000 -0.02050 -0.02074 0.97968 D81 -2.94778 0.00039 0.00000 -0.01106 -0.01115 -2.95893 D82 0.54071 -0.00075 0.00000 0.04098 0.04082 0.58153 D83 -1.22053 0.00001 0.00000 0.00796 0.00784 -1.21269 D84 -1.60659 0.00008 0.00000 0.00709 0.00690 -1.59969 D85 0.01365 0.00056 0.00000 -0.01864 -0.01863 -0.00498 D86 -2.78104 -0.00058 0.00000 0.03340 0.03334 -2.74770 D87 1.74091 0.00018 0.00000 0.00038 0.00035 1.74126 D88 1.35484 0.00025 0.00000 -0.00049 -0.00058 1.35426 D89 2.70509 -0.00006 0.00000 0.00025 0.00036 2.70545 D90 1.59735 0.00003 0.00000 0.00086 0.00083 1.59818 D91 1.73929 0.00005 0.00000 0.00034 0.00029 1.73958 D92 0.00001 0.00000 0.00000 0.00037 0.00037 0.00038 D93 2.31557 -0.00002 0.00000 0.00294 0.00296 2.31853 D94 -1.87535 -0.00012 0.00000 0.00286 0.00294 -1.87241 D95 -1.41956 -0.00010 0.00000 0.01262 0.01275 -1.40681 D96 -2.52730 -0.00001 0.00000 0.01323 0.01322 -2.51408 D97 -2.38537 0.00000 0.00000 0.01270 0.01269 -2.37268 D98 2.15855 -0.00004 0.00000 0.01274 0.01276 2.17131 D99 -1.80908 -0.00006 0.00000 0.01531 0.01535 -1.79373 D100 0.28318 -0.00017 0.00000 0.01523 0.01533 0.29851 D101 -0.51749 0.00071 0.00000 -0.03926 -0.03910 -0.55659 D102 -2.68258 0.00060 0.00000 -0.03080 -0.03068 -2.71326 D103 1.58791 0.00046 0.00000 -0.02712 -0.02731 1.56060 D104 2.95700 -0.00037 0.00000 0.01026 0.01026 2.96726 D105 0.79192 -0.00048 0.00000 0.01871 0.01869 0.81060 D106 -1.22078 -0.00062 0.00000 0.02239 0.02206 -1.19872 D107 1.14399 0.00023 0.00000 -0.01380 -0.01385 1.13014 D108 -1.02109 0.00012 0.00000 -0.00535 -0.00543 -1.02652 D109 -3.03379 -0.00002 0.00000 -0.00166 -0.00205 -3.03584 D110 0.58025 -0.00023 0.00000 0.01137 0.01137 0.59162 D111 -1.72484 -0.00005 0.00000 -0.00121 -0.00128 -1.72612 D112 2.71889 -0.00003 0.00000 0.00235 0.00223 2.72112 D113 0.41379 0.00016 0.00000 -0.01023 -0.01042 0.40337 D114 -1.48703 -0.00015 0.00000 0.00896 0.00904 -1.47799 D115 2.49106 0.00004 0.00000 -0.00362 -0.00361 2.48745 D116 -2.13363 0.00003 0.00000 0.00299 0.00302 -2.13061 D117 1.84446 0.00021 0.00000 -0.00960 -0.00963 1.83483 D118 -1.55778 -0.00007 0.00000 0.00237 0.00239 -1.55539 D119 -2.64228 0.00014 0.00000 -0.00765 -0.00771 -2.64999 D120 0.00011 0.00000 0.00000 -0.00013 -0.00012 -0.00002 D121 -2.00180 -0.00013 0.00000 -0.00251 -0.00248 -2.00427 D122 1.00690 0.00004 0.00000 -0.01652 -0.01630 0.99060 D123 -0.07761 0.00025 0.00000 -0.02653 -0.02640 -0.10400 D124 2.56478 0.00011 0.00000 -0.01901 -0.01881 2.54597 D125 0.56288 -0.00002 0.00000 -0.02140 -0.02116 0.54172 D126 -1.00050 -0.00047 0.00000 0.01958 0.01980 -0.98071 D127 -0.00001 0.00000 0.00000 -0.00019 -0.00019 -0.00020 D128 0.44583 -0.00018 0.00000 0.00940 0.00944 0.45527 D129 0.44104 -0.00020 0.00000 0.01103 0.01109 0.45213 D130 0.95245 -0.00032 0.00000 0.01304 0.01300 0.96546 D131 1.34342 -0.00033 0.00000 0.01593 0.01586 1.35928 D132 2.16123 -0.00051 0.00000 0.03597 0.03589 2.19712 D133 -1.39941 -0.00001 0.00000 -0.00478 -0.00477 -1.40418 D134 -0.44593 0.00018 0.00000 -0.00956 -0.00960 -0.45553 D135 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00006 D136 -0.00488 -0.00002 0.00000 0.00166 0.00168 -0.00320 D137 0.50653 -0.00014 0.00000 0.00367 0.00359 0.51013 D138 0.89750 -0.00014 0.00000 0.00657 0.00646 0.90395 D139 1.71531 -0.00033 0.00000 0.02660 0.02648 1.74179 D140 -1.84533 0.00017 0.00000 -0.01415 -0.01418 -1.85951 D141 -0.44120 0.00020 0.00000 -0.01115 -0.01120 -0.45240 D142 0.00464 0.00002 0.00000 -0.00155 -0.00157 0.00307 D143 -0.00015 0.00000 0.00000 0.00008 0.00008 -0.00007 D144 0.51126 -0.00012 0.00000 0.00208 0.00199 0.51325 D145 0.90223 -0.00013 0.00000 0.00498 0.00485 0.90708 D146 1.72004 -0.00031 0.00000 0.02502 0.02488 1.74492 D147 -1.84060 0.00019 0.00000 -0.01574 -0.01578 -1.85638 D148 -0.95252 0.00032 0.00000 -0.01316 -0.01312 -0.96565 D149 -0.50669 0.00014 0.00000 -0.00356 -0.00349 -0.51017 D150 -0.51147 0.00012 0.00000 -0.00193 -0.00184 -0.51331 D151 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00001 D152 0.39090 0.00000 0.00000 0.00297 0.00293 0.39384 D153 1.20872 -0.00018 0.00000 0.02301 0.02296 1.23168 D154 -2.35193 0.00031 0.00000 -0.01775 -0.01770 -2.36963 D155 -1.34353 0.00033 0.00000 -0.01596 -0.01589 -1.35942 D156 -0.89770 0.00015 0.00000 -0.00636 -0.00625 -0.90395 D157 -0.90248 0.00013 0.00000 -0.00474 -0.00461 -0.90709 D158 -0.39107 0.00000 0.00000 -0.00273 -0.00270 -0.39377 D159 -0.00011 0.00000 0.00000 0.00017 0.00016 0.00006 D160 0.81771 -0.00018 0.00000 0.02021 0.02019 0.83790 D161 -2.74294 0.00031 0.00000 -0.02055 -0.02047 -2.76340 D162 -2.16145 0.00051 0.00000 -0.03546 -0.03539 -2.19683 D163 -1.71561 0.00033 0.00000 -0.02587 -0.02575 -1.74136 D164 -1.72040 0.00031 0.00000 -0.02424 -0.02410 -1.74450 D165 -1.20899 0.00019 0.00000 -0.02223 -0.02219 -1.23118 D166 -0.81802 0.00018 0.00000 -0.01934 -0.01933 -0.83735 D167 -0.00021 0.00000 0.00000 0.00070 0.00070 0.00049 D168 2.72233 0.00050 0.00000 -0.04005 -0.03996 2.68237 D169 1.39936 0.00001 0.00000 0.00419 0.00418 1.40354 D170 1.84520 -0.00017 0.00000 0.01379 0.01382 1.85901 D171 1.84041 -0.00019 0.00000 0.01541 0.01546 1.85587 D172 2.35182 -0.00031 0.00000 0.01742 0.01737 2.36920 D173 2.74279 -0.00031 0.00000 0.02032 0.02023 2.76302 D174 -2.72258 -0.00049 0.00000 0.04036 0.04026 -2.68232 D175 -0.00004 0.00000 0.00000 -0.00040 -0.00040 -0.00044 D176 1.51995 0.00024 0.00000 -0.00917 -0.00922 1.51073 D177 -1.63850 0.00015 0.00000 -0.01023 -0.01027 -1.64877 D178 2.34948 -0.00012 0.00000 0.00554 0.00559 2.35507 D179 -0.80897 -0.00021 0.00000 0.00447 0.00453 -0.80443 D180 1.88272 0.00020 0.00000 -0.00207 -0.00213 1.88059 D181 -1.27572 0.00011 0.00000 -0.00314 -0.00319 -1.27891 D182 2.40701 -0.00006 0.00000 0.01566 0.01597 2.42298 D183 -0.75144 -0.00015 0.00000 0.01459 0.01491 -0.73652 D184 -0.00253 0.00015 0.00000 -0.00797 -0.00800 -0.01052 D185 3.12221 0.00006 0.00000 -0.00904 -0.00905 3.11316 D186 -2.75768 -0.00035 0.00000 0.02956 0.02951 -2.72816 D187 0.36706 -0.00044 0.00000 0.02849 0.02846 0.39552 D188 -1.51970 -0.00024 0.00000 0.00931 0.00936 -1.51035 D189 1.63877 -0.00015 0.00000 0.00946 0.00950 1.64826 D190 -2.34920 0.00012 0.00000 -0.00583 -0.00588 -2.35508 D191 0.80927 0.00021 0.00000 -0.00568 -0.00574 0.80353 D192 -1.88255 -0.00021 0.00000 0.00229 0.00234 -1.88021 D193 1.27592 -0.00011 0.00000 0.00243 0.00248 1.27840 D194 -2.40686 0.00006 0.00000 -0.01571 -0.01604 -2.42290 D195 0.75161 0.00015 0.00000 -0.01556 -0.01590 0.73571 D196 0.00260 -0.00015 0.00000 0.00864 0.00867 0.01127 D197 -3.12211 -0.00005 0.00000 0.00879 0.00881 -3.11331 D198 2.75791 0.00034 0.00000 -0.03000 -0.02996 2.72795 D199 -0.36680 0.00044 0.00000 -0.02985 -0.02982 -0.39663 D200 0.94279 0.00024 0.00000 -0.00514 -0.00516 0.93763 D201 0.00414 -0.00024 0.00000 0.01336 0.01345 0.01759 D202 -3.12411 -0.00017 0.00000 0.01422 0.01430 -3.10981 D203 -0.94281 -0.00024 0.00000 0.00565 0.00568 -0.93713 D204 -0.00417 0.00024 0.00000 -0.01361 -0.01370 -0.01786 D205 3.12406 0.00017 0.00000 -0.01374 -0.01382 3.11024 Item Value Threshold Converged? Maximum Force 0.002586 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.060261 0.001800 NO RMS Displacement 0.008219 0.001200 NO Predicted change in Energy= 1.438837D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005161 0.007202 0.003857 2 1 0 0.000236 -0.003605 1.105114 3 6 0 1.183403 0.031889 -0.721472 4 1 0 2.152337 0.034046 -0.194112 5 6 0 1.216332 -0.449650 -2.131495 6 1 0 2.071548 0.032900 -2.677873 7 1 0 1.440469 -1.553223 -2.110157 8 6 0 -1.204795 0.227636 -0.689880 9 1 0 -2.140897 0.390595 -0.133028 10 6 0 -1.134567 0.456694 -2.061652 11 1 0 -2.026536 0.802837 -2.610763 12 6 0 -0.086392 -0.209705 -2.885221 13 1 0 0.110926 0.394831 -3.811795 14 1 0 -0.504611 -1.194702 -3.236487 15 6 0 -0.105263 2.329803 -1.920068 16 6 0 1.093897 2.108370 -1.226451 17 1 0 -0.231551 2.413241 -3.001592 18 6 0 -1.016956 3.047816 -0.995779 19 1 0 2.088646 1.985239 -1.659632 20 6 0 0.926825 2.689479 0.128232 21 8 0 -0.364036 3.234000 0.234214 22 8 0 -2.146770 3.499197 -1.082521 23 8 0 1.642991 2.800169 1.109353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101324 0.000000 3 C 1.392621 2.176594 0.000000 4 H 2.166727 2.514149 1.103154 0.000000 5 C 2.502096 3.486185 1.490345 2.205340 0.000000 6 H 3.391910 4.313080 2.148560 2.485075 1.123734 7 H 2.998970 3.848838 2.122995 2.587935 1.126306 8 C 1.403205 2.174299 2.396415 3.399059 2.898073 9 H 2.174188 2.504563 3.394982 4.308447 3.996357 10 C 2.396649 3.395300 2.711001 3.803956 2.520529 11 H 3.399298 4.308816 3.803615 4.888172 3.509218 12 C 2.898348 3.996594 2.520428 3.509045 1.524063 13 H 3.837047 4.934268 3.291205 4.169551 2.181393 14 H 3.491970 4.530241 3.267907 4.221995 2.176638 15 C 3.017611 3.821995 2.894425 3.653243 3.084911 16 C 2.671420 3.330575 2.138875 2.547320 2.716167 17 H 3.856553 4.770735 3.587741 4.384683 3.324091 18 C 3.356833 3.841823 3.743346 4.446335 4.302289 19 H 3.326236 3.995094 2.348443 2.441098 2.629120 20 C 2.842301 3.010908 2.801895 2.942296 3.878700 21 O 3.254855 3.372425 3.682583 4.093324 4.654398 22 O 4.238010 4.654568 4.821061 5.592751 5.291899 23 O 3.426249 3.249586 3.350599 3.099982 4.609388 6 7 8 9 10 6 H 0.000000 7 H 1.798986 0.000000 8 C 3.837247 3.490854 0.000000 9 H 4.934458 4.529199 1.101329 0.000000 10 C 3.292189 3.266945 1.392536 2.176387 0.000000 11 H 4.170324 4.221581 2.167004 2.514398 1.103153 12 C 2.181412 2.176481 2.502322 3.486534 1.490311 13 H 2.293646 2.908293 3.391966 4.313242 2.148973 14 H 2.907861 2.276069 2.999752 3.849942 2.122308 15 C 3.254004 4.183695 2.672347 3.331342 2.141973 16 C 2.714775 3.782633 3.018121 3.822331 2.896834 17 H 3.327925 4.395810 3.326874 3.995668 2.350958 18 C 4.632279 5.333885 2.842934 3.011380 2.804252 19 H 2.201984 3.625440 3.856986 4.771000 3.589871 20 C 4.030140 4.824389 3.357646 3.842401 3.745699 21 O 4.965820 5.627594 3.255619 3.372990 3.684854 22 O 5.688108 6.281024 3.427039 3.250381 3.352622 23 O 4.710044 5.418328 4.238520 4.654821 4.823067 11 12 13 14 15 11 H 0.000000 12 C 2.205613 0.000000 13 H 2.485497 1.123805 0.000000 14 H 2.588039 1.126283 1.799022 0.000000 15 C 2.549505 2.716796 2.714680 3.783460 0.000000 16 C 3.654838 3.085138 3.253683 4.183988 1.402898 17 H 2.442974 2.629537 2.201749 3.625878 1.092065 18 C 2.944037 3.879096 4.029937 4.825166 1.483588 19 H 4.386052 3.324250 3.327549 4.395848 2.236021 20 C 4.447905 4.302648 4.631945 5.334530 2.321660 21 O 4.094919 4.654790 4.965548 5.628404 2.350631 22 O 3.101667 4.609863 4.709907 5.419312 2.497342 23 O 5.594106 5.292139 5.687756 6.281521 3.529168 16 17 18 19 20 16 C 0.000000 17 H 2.236266 0.000000 18 C 2.321953 2.245625 0.000000 19 H 1.091940 2.714288 3.348810 0.000000 20 C 1.483498 3.348723 2.273783 2.245493 0.000000 21 O 2.350777 3.340904 1.404939 3.340914 1.405012 22 O 3.529453 2.920651 1.219733 4.534741 3.401258 23 O 2.497212 4.534698 3.401209 2.920615 1.219731 21 22 23 21 O 0.000000 22 O 2.232098 0.000000 23 O 2.232091 4.433423 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 -0.803075 -0.701565 1.428818 2 1 0 -0.270504 -1.252015 2.220202 3 6 0 -1.288670 -1.355464 0.299213 4 1 0 -1.148876 -2.444095 0.188367 5 6 0 -2.402130 -0.762918 -0.494654 6 1 0 -2.363374 -1.147982 -1.549644 7 1 0 -3.370072 -1.139243 -0.058727 8 6 0 -0.804152 0.701639 1.428979 9 1 0 -0.271739 1.252548 2.220157 10 6 0 -1.291579 1.355535 0.300267 11 1 0 -1.151857 2.444075 0.188446 12 6 0 -2.402994 0.761145 -0.495022 13 1 0 -2.363756 1.145664 -1.550267 14 1 0 -3.371604 1.136825 -0.060085 15 6 0 0.261596 0.701154 -1.021657 16 6 0 0.261812 -0.701743 -1.021182 17 1 0 -0.183507 1.356673 -1.773179 18 6 0 1.449907 1.137237 -0.247847 19 1 0 -0.182753 -1.357615 -1.772532 20 6 0 1.450618 -1.136547 -0.247586 21 8 0 2.134079 0.000657 0.214699 22 8 0 1.937960 2.217278 0.040363 23 8 0 1.939216 -2.216144 0.041349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2652632 0.8705346 0.6570178 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.9912379491 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=899243. SCF Done: E(RAM1) = -0.508116454038E-01 A.U. after 14 cycles Convg = 0.4822D-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 -0.007117483 0.000513593 -0.002588714 2 1 0.000415572 -0.000754167 -0.000747370 3 6 0.000806514 -0.001966260 0.001182900 4 1 -0.000336668 -0.000016423 0.000603087 5 6 -0.000589379 -0.000391770 -0.001226164 6 1 -0.000708325 -0.000317705 -0.000212200 7 1 -0.000856146 0.000226862 -0.000054784 8 6 0.005524657 -0.001816188 0.004692504 9 1 0.000221056 -0.000748503 -0.000847070 10 6 -0.001651827 -0.001153214 -0.000311565 11 1 -0.000341406 -0.000079637 0.000616889 12 6 0.001096709 -0.000753882 -0.000190126 13 1 0.000376183 -0.000528390 0.000498522 14 1 0.000549014 -0.000074541 0.000689538 15 6 -0.004056287 -0.001669518 -0.007903421 16 6 0.007920129 -0.003889406 -0.001009291 17 1 0.001548682 0.002588927 -0.001169804 18 6 -0.002562927 0.002506151 -0.000988450 19 1 0.001112470 0.002759871 -0.001575216 20 6 0.002607671 0.001568896 0.002299644 21 8 -0.002545171 0.003162395 0.005533118 22 8 -0.002926478 0.000809211 0.000077917 23 8 0.001513440 0.000023698 0.002630057 ------------------------------------------------------------------- Cartesian Forces: Max 0.007920129 RMS 0.002438012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005562034 RMS 0.000802401 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 --- -0.02232 0.00772 0.00906 0.00924 0.01382 Eigenvalues --- 0.01390 0.01823 0.01867 0.02309 0.02354 Eigenvalues --- 0.02407 0.03097 0.03114 0.03453 0.03560 Eigenvalues --- 0.03657 0.03669 0.03904 0.04122 0.04333 Eigenvalues --- 0.04438 0.04838 0.04971 0.05597 0.05759 Eigenvalues --- 0.06483 0.06741 0.07086 0.07374 0.07778 Eigenvalues --- 0.08075 0.08512 0.09136 0.09220 0.10723 Eigenvalues --- 0.12084 0.12387 0.12634 0.14614 0.15266 Eigenvalues --- 0.15862 0.16842 0.17351 0.22140 0.22426 Eigenvalues --- 0.24424 0.25039 0.25512 0.26157 0.27067 Eigenvalues --- 0.27263 0.30379 0.30913 0.30914 0.31074 Eigenvalues --- 0.33485 0.33591 0.33609 0.37043 0.40688 Eigenvalues --- 0.43102 0.95319 0.95336 Eigenvectors required to have negative eigenvalues: R7 R22 R10 R25 R9 1 0.31804 0.31434 0.22022 0.21859 0.18501 R24 R8 R23 R4 R19 1 0.18145 0.15386 0.15057 0.13496 0.13385 RFO step: Lambda0=3.622168903D-05 Lambda=-8.88494843D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00456030 RMS(Int)= 0.00001893 Iteration 2 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08120 -0.00074 0.00000 -0.00205 -0.00205 2.07915 R2 2.63167 0.00084 0.00000 -0.00230 -0.00233 2.62934 R3 2.65167 -0.00414 0.00000 -0.00909 -0.00912 2.64256 R4 5.04825 0.00113 0.00000 0.02242 0.02242 5.07068 R5 2.08466 0.00019 0.00000 -0.00020 -0.00021 2.08445 R6 2.81634 0.00058 0.00000 0.00086 0.00086 2.81721 R7 4.04189 -0.00031 0.00000 0.01952 0.01953 4.06142 R8 4.43791 0.00096 0.00000 0.02851 0.02852 4.46643 R9 5.29481 0.00252 0.00000 0.02800 0.02801 5.32282 R10 4.81374 -0.00030 0.00000 0.01258 0.01259 4.82633 R11 2.12355 -0.00016 0.00000 -0.00088 -0.00088 2.12267 R12 2.12841 -0.00039 0.00000 -0.00105 -0.00105 2.12736 R13 2.88006 -0.00105 0.00000 -0.00454 -0.00454 2.87552 R14 5.13281 -0.00007 0.00000 0.00934 0.00934 5.14215 R15 4.96832 0.00088 0.00000 0.01732 0.01733 4.98564 R16 5.13018 -0.00013 0.00000 0.00858 0.00857 5.13875 R17 2.08121 -0.00073 0.00000 -0.00202 -0.00202 2.07919 R18 2.63151 0.00080 0.00000 -0.00244 -0.00246 2.62905 R19 5.05000 0.00111 0.00000 0.02273 0.02274 5.07274 R20 2.08466 0.00017 0.00000 -0.00026 -0.00027 2.08438 R21 2.81628 0.00056 0.00000 0.00075 0.00075 2.81703 R22 4.04774 -0.00035 0.00000 0.01984 0.01985 4.06759 R23 4.44267 0.00089 0.00000 0.02818 0.02819 4.47086 R24 5.29927 0.00244 0.00000 0.02812 0.02813 5.32739 R25 4.81787 -0.00033 0.00000 0.01322 0.01322 4.83109 R26 2.12368 -0.00018 0.00000 -0.00104 -0.00104 2.12264 R27 2.12837 -0.00035 0.00000 -0.00092 -0.00092 2.12745 R28 5.13400 -0.00007 0.00000 0.00970 0.00970 5.14370 R29 4.96910 0.00087 0.00000 0.01725 0.01725 4.98636 R30 5.13000 -0.00015 0.00000 0.00818 0.00816 5.13817 R31 2.65109 0.00499 0.00000 0.01053 0.01055 2.66164 R32 2.06370 0.00044 0.00000 0.00199 0.00198 2.06569 R33 2.80358 0.00429 0.00000 0.01753 0.01753 2.82110 R34 2.06347 0.00054 0.00000 0.00240 0.00239 2.06586 R35 2.80340 0.00440 0.00000 0.01806 0.01806 2.82147 R36 2.65495 0.00556 0.00000 0.01210 0.01210 2.66705 R37 2.30496 0.00300 0.00000 0.00286 0.00286 2.30782 R38 2.65509 0.00546 0.00000 0.01184 0.01184 2.66693 R39 2.30496 0.00301 0.00000 0.00287 0.00287 2.30782 A1 2.11390 -0.00050 0.00000 -0.00489 -0.00489 2.10901 A2 2.09450 -0.00025 0.00000 0.00319 0.00317 2.09767 A3 2.05581 0.00006 0.00000 0.00235 0.00235 2.05816 A4 2.05937 0.00081 0.00000 0.00273 0.00273 2.06211 A5 1.57127 0.00090 0.00000 0.00205 0.00204 1.57332 A6 2.09518 0.00065 0.00000 0.00089 0.00088 2.09606 A7 2.10122 -0.00096 0.00000 -0.00244 -0.00244 2.09878 A8 2.15531 0.00051 0.00000 0.00104 0.00104 2.15635 A9 1.34971 0.00035 0.00000 0.00355 0.00355 1.35326 A10 2.01918 0.00019 0.00000 0.00257 0.00257 2.02175 A11 1.42102 -0.00005 0.00000 0.00004 0.00003 1.42105 A12 1.50435 -0.00037 0.00000 -0.00326 -0.00326 1.50109 A13 2.20857 0.00059 0.00000 -0.00270 -0.00271 2.20586 A14 0.88604 0.00062 0.00000 -0.00096 -0.00095 0.88509 A15 1.91567 0.00012 0.00000 0.00399 0.00399 1.91966 A16 1.87869 0.00007 0.00000 -0.00408 -0.00409 1.87461 A17 1.98029 0.00019 0.00000 0.00100 0.00099 1.98127 A18 1.85304 0.00015 0.00000 0.00504 0.00503 1.85807 A19 1.92033 0.00013 0.00000 0.00031 0.00029 1.92062 A20 0.97286 -0.00009 0.00000 0.00025 0.00025 0.97311 A21 1.91105 -0.00067 0.00000 -0.00612 -0.00611 1.90494 A22 2.75295 0.00002 0.00000 0.00168 0.00165 2.75460 A23 2.56441 0.00003 0.00000 0.00606 0.00605 2.57046 A24 1.54878 0.00059 0.00000 0.00160 0.00159 1.55038 A25 1.79934 0.00063 0.00000 0.00050 0.00050 1.79983 A26 2.09432 -0.00026 0.00000 0.00325 0.00323 2.09755 A27 2.05980 0.00079 0.00000 0.00255 0.00255 2.06236 A28 1.57020 0.00091 0.00000 0.00184 0.00184 1.57204 A29 2.11368 -0.00048 0.00000 -0.00477 -0.00477 2.10891 A30 2.05565 0.00007 0.00000 0.00253 0.00253 2.05818 A31 2.09576 0.00062 0.00000 0.00064 0.00063 2.09639 A32 2.10168 -0.00093 0.00000 -0.00229 -0.00228 2.09939 A33 2.15330 0.00051 0.00000 0.00102 0.00102 2.15432 A34 1.34865 0.00037 0.00000 0.00358 0.00358 1.35223 A35 2.01963 0.00017 0.00000 0.00252 0.00253 2.02216 A36 1.42066 -0.00003 0.00000 0.00028 0.00028 1.42093 A37 1.50393 -0.00035 0.00000 -0.00300 -0.00300 1.50093 A38 2.20647 0.00059 0.00000 -0.00277 -0.00277 2.20369 A39 0.88521 0.00060 0.00000 -0.00112 -0.00111 0.88410 A40 1.98044 0.00018 0.00000 0.00088 0.00087 1.98132 A41 1.92023 0.00014 0.00000 0.00035 0.00034 1.92057 A42 1.91129 -0.00069 0.00000 -0.00606 -0.00605 1.90524 A43 1.54820 0.00059 0.00000 0.00142 0.00142 1.54963 A44 1.79888 0.00061 0.00000 0.00031 0.00031 1.79919 A45 1.91620 0.00010 0.00000 0.00366 0.00366 1.91986 A46 1.87785 0.00010 0.00000 -0.00353 -0.00353 1.87431 A47 1.85304 0.00015 0.00000 0.00484 0.00483 1.85786 A48 0.97232 -0.00008 0.00000 0.00001 0.00001 0.97233 A49 2.75369 0.00003 0.00000 0.00213 0.00211 2.75579 A50 2.56452 0.00006 0.00000 0.00610 0.00609 2.57061 A51 0.85464 0.00027 0.00000 -0.00379 -0.00379 0.85086 A52 0.96562 -0.00012 0.00000 -0.00430 -0.00429 0.96133 A53 1.36214 -0.00007 0.00000 -0.00501 -0.00500 1.35714 A54 1.57073 -0.00090 0.00000 -0.00196 -0.00196 1.56877 A55 2.05830 0.00061 0.00000 0.00196 0.00195 2.06025 A56 1.41119 0.00029 0.00000 0.00272 0.00271 1.41390 A57 0.88782 0.00016 0.00000 -0.00106 -0.00106 0.88676 A58 1.88116 -0.00058 0.00000 -0.00288 -0.00288 1.87828 A59 0.86209 0.00022 0.00000 -0.00126 -0.00126 0.86083 A60 0.98162 0.00030 0.00000 -0.00023 -0.00023 0.98139 A61 2.32342 -0.00051 0.00000 -0.00406 -0.00406 2.31936 A62 1.25594 0.00051 0.00000 0.00658 0.00658 1.26252 A63 1.56635 -0.00010 0.00000 -0.00005 -0.00005 1.56630 A64 1.59297 -0.00059 0.00000 -0.00155 -0.00155 1.59141 A65 2.31581 0.00010 0.00000 -0.00105 -0.00105 2.31476 A66 1.73550 -0.00055 0.00000 -0.00170 -0.00170 1.73380 A67 0.89380 0.00045 0.00000 0.00446 0.00446 0.89826 A68 2.54641 0.00022 0.00000 -0.00019 -0.00019 2.54622 A69 2.21499 -0.00008 0.00000 -0.00174 -0.00174 2.21325 A70 1.86883 0.00012 0.00000 -0.00054 -0.00054 1.86828 A71 2.10477 -0.00003 0.00000 0.00115 0.00115 2.10591 A72 0.85505 0.00028 0.00000 -0.00361 -0.00361 0.85144 A73 0.96582 -0.00012 0.00000 -0.00423 -0.00423 0.96160 A74 1.36236 -0.00006 0.00000 -0.00488 -0.00487 1.35749 A75 1.57098 -0.00091 0.00000 -0.00193 -0.00192 1.56906 A76 2.05873 0.00062 0.00000 0.00227 0.00227 2.06100 A77 1.41133 0.00028 0.00000 0.00269 0.00268 1.41401 A78 0.88789 0.00018 0.00000 -0.00094 -0.00094 0.88695 A79 1.88151 -0.00057 0.00000 -0.00273 -0.00272 1.87878 A80 0.86243 0.00023 0.00000 -0.00112 -0.00112 0.86130 A81 0.98181 0.00032 0.00000 -0.00007 -0.00007 0.98174 A82 2.32412 -0.00049 0.00000 -0.00382 -0.00382 2.32031 A83 1.25604 0.00050 0.00000 0.00675 0.00675 1.26280 A84 1.56650 -0.00011 0.00000 -0.00019 -0.00019 1.56630 A85 1.59323 -0.00059 0.00000 -0.00147 -0.00147 1.59177 A86 2.31619 0.00009 0.00000 -0.00106 -0.00107 2.31512 A87 1.73570 -0.00055 0.00000 -0.00170 -0.00170 1.73400 A88 0.89390 0.00045 0.00000 0.00460 0.00460 0.89851 A89 2.54676 0.00021 0.00000 -0.00017 -0.00017 2.54659 A90 2.21474 -0.00007 0.00000 -0.00188 -0.00188 2.21285 A91 1.86857 0.00013 0.00000 -0.00048 -0.00048 1.86809 A92 2.10485 -0.00005 0.00000 0.00108 0.00107 2.10593 A93 2.06542 -0.00026 0.00000 -0.00019 -0.00019 2.06523 A94 1.85049 0.00053 0.00000 -0.00238 -0.00238 1.84811 A95 1.90073 0.00011 0.00000 0.00102 0.00101 1.90174 A96 2.35183 0.00011 0.00000 0.00021 0.00021 2.35203 A97 2.03051 -0.00022 0.00000 -0.00114 -0.00115 2.02936 A98 2.06531 -0.00026 0.00000 -0.00022 -0.00022 2.06509 A99 1.85068 0.00055 0.00000 -0.00218 -0.00218 1.84850 A100 1.90092 0.00009 0.00000 0.00081 0.00081 1.90173 A101 2.35174 0.00013 0.00000 0.00027 0.00027 2.35201 A102 2.03041 -0.00021 0.00000 -0.00100 -0.00101 2.02940 A103 1.88554 -0.00045 0.00000 -0.00073 -0.00073 1.88482 D1 0.00723 0.00013 0.00000 -0.00733 -0.00732 -0.00008 D2 2.74559 -0.00017 0.00000 -0.00383 -0.00382 2.74177 D3 -1.74047 -0.00066 0.00000 -0.00880 -0.00879 -1.74926 D4 -1.35340 0.00058 0.00000 -0.00534 -0.00534 -1.35874 D5 2.96111 0.00046 0.00000 -0.00074 -0.00075 2.96037 D6 -0.58372 0.00016 0.00000 0.00276 0.00275 -0.58097 D7 1.21341 -0.00034 0.00000 -0.00221 -0.00222 1.21119 D8 1.60048 0.00091 0.00000 0.00125 0.00123 1.60171 D9 0.00079 -0.00001 0.00000 -0.00012 -0.00012 0.00067 D10 2.95690 0.00029 0.00000 0.00553 0.00554 2.96244 D11 2.13943 0.00060 0.00000 0.00539 0.00542 2.14485 D12 -2.95525 -0.00030 0.00000 -0.00573 -0.00574 -2.96100 D13 0.00086 0.00000 0.00000 -0.00008 -0.00008 0.00077 D14 -0.81661 0.00031 0.00000 -0.00022 -0.00021 -0.81682 D15 -2.13884 -0.00061 0.00000 -0.00555 -0.00557 -2.14442 D16 0.81727 -0.00031 0.00000 0.00010 0.00009 0.81736 D17 -0.00020 0.00000 0.00000 -0.00004 -0.00004 -0.00024 D18 1.40626 -0.00051 0.00000 -0.00784 -0.00785 1.39841 D19 2.51373 -0.00021 0.00000 -0.00550 -0.00550 2.50822 D20 2.37233 0.00007 0.00000 -0.00473 -0.00473 2.36760 D21 -2.17151 -0.00030 0.00000 -0.00587 -0.00587 -2.17738 D22 1.79344 0.00014 0.00000 -0.00327 -0.00327 1.79017 D23 -0.29902 -0.00002 0.00000 -0.00617 -0.00617 -0.30519 D24 -2.70503 -0.00021 0.00000 -0.00189 -0.00191 -2.70694 D25 -1.59757 0.00009 0.00000 0.00045 0.00044 -1.59713 D26 -1.73896 0.00037 0.00000 0.00122 0.00121 -1.73775 D27 0.00038 0.00000 0.00000 0.00007 0.00007 0.00045 D28 -2.31786 0.00044 0.00000 0.00267 0.00267 -2.31518 D29 1.87287 0.00027 0.00000 -0.00022 -0.00023 1.87264 D30 2.71590 0.00002 0.00000 0.00089 0.00090 2.71680 D31 -1.55777 0.00030 0.00000 0.00670 0.00669 -1.55108 D32 0.55963 -0.00037 0.00000 -0.00325 -0.00324 0.55639 D33 -0.81217 -0.00015 0.00000 0.00393 0.00394 -0.80824 D34 1.19734 0.00013 0.00000 0.00974 0.00973 1.20707 D35 -2.96845 -0.00055 0.00000 -0.00021 -0.00020 -2.96865 D36 1.02662 -0.00010 0.00000 -0.00031 -0.00031 1.02631 D37 3.03613 0.00018 0.00000 0.00550 0.00548 3.04162 D38 -1.12965 -0.00049 0.00000 -0.00445 -0.00445 -1.13410 D39 -0.59234 0.00074 0.00000 0.00168 0.00167 -0.59067 D40 1.72536 0.00074 0.00000 -0.00215 -0.00215 1.72320 D41 -2.72086 0.00002 0.00000 0.00052 0.00053 -2.72034 D42 -0.40317 0.00003 0.00000 -0.00330 -0.00329 -0.40646 D43 1.47777 -0.00012 0.00000 0.00078 0.00077 1.47854 D44 -2.48773 -0.00011 0.00000 -0.00305 -0.00305 -2.49078 D45 2.13071 -0.00025 0.00000 -0.00214 -0.00214 2.12858 D46 -1.83478 -0.00024 0.00000 -0.00596 -0.00596 -1.84074 D47 -0.00160 0.00001 0.00000 0.00008 0.00008 -0.00152 D48 2.15286 0.00038 0.00000 0.00577 0.00576 2.15862 D49 -2.09995 0.00025 0.00000 0.00830 0.00827 -2.09167 D50 0.81457 0.00020 0.00000 0.00551 0.00551 0.82009 D51 1.14182 0.00029 0.00000 0.00565 0.00565 1.14747 D52 -2.15532 -0.00038 0.00000 -0.00609 -0.00608 -2.16141 D53 -0.00087 -0.00001 0.00000 -0.00040 -0.00040 -0.00127 D54 2.02951 -0.00014 0.00000 0.00213 0.00211 2.03162 D55 -1.33915 -0.00019 0.00000 -0.00066 -0.00065 -1.33980 D56 -1.01191 -0.00010 0.00000 -0.00052 -0.00052 -1.01242 D57 2.09756 -0.00025 0.00000 -0.00880 -0.00878 2.08878 D58 -2.03117 0.00012 0.00000 -0.00312 -0.00310 -2.03427 D59 -0.00079 -0.00001 0.00000 -0.00059 -0.00059 -0.00138 D60 2.91373 -0.00006 0.00000 -0.00338 -0.00335 2.91038 D61 -3.04221 0.00003 0.00000 -0.00324 -0.00322 -3.04542 D62 -0.81616 -0.00019 0.00000 -0.00540 -0.00540 -0.82157 D63 1.33829 0.00019 0.00000 0.00029 0.00028 1.33857 D64 -2.91451 0.00005 0.00000 0.00281 0.00279 -2.91172 D65 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D66 0.32725 0.00009 0.00000 0.00017 0.00016 0.32742 D67 -1.14357 -0.00029 0.00000 -0.00566 -0.00566 -1.14923 D68 1.01088 0.00008 0.00000 0.00002 0.00002 1.01091 D69 3.04126 -0.00005 0.00000 0.00255 0.00253 3.04380 D70 -0.32740 -0.00010 0.00000 -0.00023 -0.00023 -0.32763 D71 -0.00016 -0.00001 0.00000 -0.00009 -0.00009 -0.00025 D72 -0.98933 -0.00033 0.00000 0.01271 0.01273 -0.97660 D73 0.10558 0.00004 0.00000 0.01076 0.01077 0.11635 D74 -2.54483 0.00037 0.00000 0.01418 0.01419 -2.53064 D75 -0.54050 0.00000 0.00000 0.01150 0.01152 -0.52898 D76 1.55548 -0.00070 0.00000 -0.00152 -0.00151 1.55397 D77 2.65039 -0.00033 0.00000 -0.00348 -0.00348 2.64692 D78 -0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00007 D79 2.00432 -0.00038 0.00000 -0.00273 -0.00273 2.00159 D80 0.97968 -0.00024 0.00000 -0.00143 -0.00144 0.97824 D81 -2.95893 -0.00049 0.00000 0.00062 0.00063 -2.95830 D82 0.58153 -0.00013 0.00000 -0.00248 -0.00247 0.57906 D83 -1.21269 0.00031 0.00000 0.00222 0.00223 -1.21046 D84 -1.59969 -0.00090 0.00000 -0.00094 -0.00092 -1.60061 D85 -0.00498 -0.00016 0.00000 0.00724 0.00723 0.00225 D86 -2.74770 0.00020 0.00000 0.00414 0.00413 -2.74358 D87 1.74126 0.00064 0.00000 0.00884 0.00882 1.75009 D88 1.35426 -0.00057 0.00000 0.00568 0.00568 1.35994 D89 2.70545 0.00020 0.00000 0.00188 0.00190 2.70735 D90 1.59818 -0.00009 0.00000 -0.00038 -0.00037 1.59781 D91 1.73958 -0.00036 0.00000 -0.00106 -0.00106 1.73852 D92 0.00038 0.00000 0.00000 0.00007 0.00007 0.00045 D93 2.31853 -0.00044 0.00000 -0.00253 -0.00253 2.31600 D94 -1.87241 -0.00026 0.00000 0.00043 0.00043 -1.87198 D95 -1.40681 0.00050 0.00000 0.00782 0.00783 -1.39898 D96 -2.51408 0.00021 0.00000 0.00556 0.00556 -2.50852 D97 -2.37268 -0.00006 0.00000 0.00487 0.00488 -2.36780 D98 2.17131 0.00030 0.00000 0.00601 0.00601 2.17731 D99 -1.79373 -0.00014 0.00000 0.00341 0.00341 -1.79032 D100 0.29851 0.00004 0.00000 0.00636 0.00637 0.30488 D101 -0.55659 0.00033 0.00000 0.00296 0.00295 -0.55365 D102 -2.71326 -0.00006 0.00000 -0.00091 -0.00091 -2.71417 D103 1.56060 -0.00035 0.00000 -0.00660 -0.00659 1.55402 D104 2.96726 0.00056 0.00000 0.00034 0.00033 2.96759 D105 0.81060 0.00017 0.00000 -0.00353 -0.00353 0.80707 D106 -1.19872 -0.00012 0.00000 -0.00922 -0.00921 -1.20793 D107 1.13014 0.00050 0.00000 0.00429 0.00429 1.13443 D108 -1.02652 0.00010 0.00000 0.00043 0.00042 -1.02609 D109 -3.03584 -0.00018 0.00000 -0.00527 -0.00525 -3.04109 D110 0.59162 -0.00073 0.00000 -0.00171 -0.00170 0.58992 D111 -1.72612 -0.00071 0.00000 0.00249 0.00250 -1.72362 D112 2.72112 -0.00005 0.00000 -0.00090 -0.00091 2.72021 D113 0.40337 -0.00004 0.00000 0.00330 0.00329 0.40667 D114 -1.47799 0.00009 0.00000 -0.00101 -0.00101 -1.47899 D115 2.48745 0.00010 0.00000 0.00319 0.00319 2.49065 D116 -2.13061 0.00023 0.00000 0.00185 0.00185 -2.12876 D117 1.83483 0.00024 0.00000 0.00605 0.00605 1.84088 D118 -1.55539 0.00069 0.00000 0.00140 0.00139 -1.55400 D119 -2.64999 0.00033 0.00000 0.00351 0.00351 -2.64648 D120 -0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00007 D121 -2.00427 0.00039 0.00000 0.00279 0.00278 -2.00149 D122 0.99060 0.00032 0.00000 -0.01176 -0.01178 0.97882 D123 -0.10400 -0.00004 0.00000 -0.00964 -0.00966 -0.11366 D124 2.54597 -0.00037 0.00000 -0.01321 -0.01322 2.53275 D125 0.54172 0.00002 0.00000 -0.01037 -0.01038 0.53133 D126 -0.98071 0.00025 0.00000 0.00130 0.00131 -0.97940 D127 -0.00020 0.00000 0.00000 -0.00004 -0.00004 -0.00024 D128 0.45527 -0.00025 0.00000 -0.00391 -0.00390 0.45137 D129 0.45213 -0.00033 0.00000 -0.00535 -0.00533 0.44680 D130 0.96546 -0.00014 0.00000 -0.00430 -0.00429 0.96116 D131 1.35928 -0.00019 0.00000 -0.00526 -0.00524 1.35404 D132 2.19712 -0.00004 0.00000 0.00025 0.00026 2.19738 D133 -1.40418 -0.00001 0.00000 -0.00228 -0.00227 -1.40645 D134 -0.45553 0.00025 0.00000 0.00385 0.00383 -0.45170 D135 -0.00006 0.00000 0.00000 -0.00003 -0.00003 -0.00009 D136 -0.00320 -0.00008 0.00000 -0.00146 -0.00146 -0.00466 D137 0.51013 0.00011 0.00000 -0.00042 -0.00042 0.50970 D138 0.90395 0.00005 0.00000 -0.00137 -0.00137 0.90258 D139 1.74179 0.00021 0.00000 0.00413 0.00412 1.74592 D140 -1.85951 0.00024 0.00000 0.00160 0.00160 -1.85791 D141 -0.45240 0.00033 0.00000 0.00530 0.00528 -0.44712 D142 0.00307 0.00008 0.00000 0.00142 0.00142 0.00449 D143 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D144 0.51325 0.00019 0.00000 0.00104 0.00103 0.51428 D145 0.90708 0.00013 0.00000 0.00008 0.00008 0.90716 D146 1.74492 0.00029 0.00000 0.00559 0.00557 1.75049 D147 -1.85638 0.00032 0.00000 0.00305 0.00305 -1.85334 D148 -0.96565 0.00014 0.00000 0.00430 0.00429 -0.96136 D149 -0.51017 -0.00011 0.00000 0.00042 0.00042 -0.50975 D150 -0.51331 -0.00020 0.00000 -0.00102 -0.00101 -0.51432 D151 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D152 0.39384 -0.00006 0.00000 -0.00092 -0.00092 0.39292 D153 1.23168 0.00010 0.00000 0.00458 0.00458 1.23625 D154 -2.36963 0.00013 0.00000 0.00205 0.00205 -2.36758 D155 -1.35942 0.00020 0.00000 0.00531 0.00530 -1.35412 D156 -0.90395 -0.00005 0.00000 0.00144 0.00144 -0.90251 D157 -0.90709 -0.00013 0.00000 0.00000 0.00001 -0.90708 D158 -0.39377 0.00007 0.00000 0.00105 0.00105 -0.39272 D159 0.00006 0.00001 0.00000 0.00009 0.00009 0.00015 D160 0.83790 0.00017 0.00000 0.00560 0.00559 0.84349 D161 -2.76340 0.00020 0.00000 0.00307 0.00307 -2.76034 D162 -2.19683 0.00004 0.00000 0.00006 0.00005 -2.19678 D163 -1.74136 -0.00021 0.00000 -0.00382 -0.00381 -1.74517 D164 -1.74450 -0.00029 0.00000 -0.00525 -0.00524 -1.74975 D165 -1.23118 -0.00010 0.00000 -0.00421 -0.00421 -1.23538 D166 -0.83735 -0.00015 0.00000 -0.00516 -0.00516 -0.84251 D167 0.00049 0.00000 0.00000 0.00034 0.00034 0.00083 D168 2.68237 0.00003 0.00000 -0.00219 -0.00219 2.68018 D169 1.40354 0.00001 0.00000 0.00224 0.00223 1.40577 D170 1.85901 -0.00024 0.00000 -0.00164 -0.00164 1.85738 D171 1.85587 -0.00032 0.00000 -0.00308 -0.00307 1.85281 D172 2.36920 -0.00012 0.00000 -0.00203 -0.00203 2.36717 D173 2.76302 -0.00018 0.00000 -0.00298 -0.00298 2.76004 D174 -2.68232 -0.00002 0.00000 0.00252 0.00252 -2.67980 D175 -0.00044 0.00001 0.00000 -0.00001 -0.00001 -0.00045 D176 1.51073 -0.00072 0.00000 0.00117 0.00117 1.51190 D177 -1.64877 -0.00029 0.00000 0.00770 0.00769 -1.64107 D178 2.35507 -0.00039 0.00000 -0.00232 -0.00232 2.35275 D179 -0.80443 0.00004 0.00000 0.00421 0.00421 -0.80023 D180 1.88059 -0.00053 0.00000 -0.00127 -0.00127 1.87932 D181 -1.27891 -0.00010 0.00000 0.00525 0.00526 -1.27366 D182 2.42298 -0.00059 0.00000 -0.00434 -0.00434 2.41864 D183 -0.73652 -0.00017 0.00000 0.00219 0.00218 -0.73434 D184 -0.01052 0.00017 0.00000 0.00229 0.00229 -0.00823 D185 3.11316 0.00059 0.00000 0.00882 0.00882 3.12198 D186 -2.72816 0.00016 0.00000 0.00518 0.00518 -2.72298 D187 0.39552 0.00059 0.00000 0.01171 0.01171 0.40723 D188 -1.51035 0.00072 0.00000 -0.00116 -0.00117 -1.51151 D189 1.64826 0.00031 0.00000 -0.00732 -0.00732 1.64095 D190 -2.35508 0.00037 0.00000 0.00212 0.00211 -2.35296 D191 0.80353 -0.00004 0.00000 -0.00404 -0.00404 0.79950 D192 -1.88021 0.00051 0.00000 0.00111 0.00111 -1.87910 D193 1.27840 0.00010 0.00000 -0.00504 -0.00504 1.27336 D194 -2.42290 0.00057 0.00000 0.00416 0.00416 -2.41874 D195 0.73571 0.00016 0.00000 -0.00199 -0.00199 0.73372 D196 0.01127 -0.00018 0.00000 -0.00227 -0.00228 0.00899 D197 -3.11331 -0.00059 0.00000 -0.00843 -0.00843 -3.12174 D198 2.72795 -0.00016 0.00000 -0.00552 -0.00552 2.72243 D199 -0.39663 -0.00057 0.00000 -0.01167 -0.01167 -0.40829 D200 0.93763 -0.00095 0.00000 -0.00380 -0.00379 0.93384 D201 0.01759 -0.00029 0.00000 -0.00372 -0.00372 0.01386 D202 -3.10981 -0.00063 0.00000 -0.00891 -0.00890 -3.11871 D203 -0.93713 0.00096 0.00000 0.00393 0.00392 -0.93321 D204 -0.01786 0.00029 0.00000 0.00372 0.00372 -0.01414 D205 3.11024 0.00062 0.00000 0.00861 0.00860 3.11884 Item Value Threshold Converged? Maximum Force 0.005562 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.029872 0.001800 NO RMS Displacement 0.004563 0.001200 NO Predicted change in Energy=-4.309217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007213 0.001490 0.000503 2 1 0 0.000448 -0.016486 1.100570 3 6 0 1.182390 0.027217 -0.720707 4 1 0 2.150149 0.029900 -0.191427 5 6 0 1.215274 -0.450601 -2.132477 6 1 0 2.070818 0.028710 -2.680236 7 1 0 1.430335 -1.555373 -2.109184 8 6 0 -1.202741 0.221060 -0.690852 9 1 0 -2.140890 0.377441 -0.137686 10 6 0 -1.135983 0.452002 -2.061159 11 1 0 -2.028986 0.798374 -2.608150 12 6 0 -0.085412 -0.211147 -2.885020 13 1 0 0.111848 0.390449 -3.812849 14 1 0 -0.501052 -1.199483 -3.228318 15 6 0 -0.104011 2.336115 -1.925853 16 6 0 1.099902 2.113713 -1.229469 17 1 0 -0.228338 2.420748 -3.008571 18 6 0 -1.020486 3.059404 -0.995494 19 1 0 2.095250 1.992267 -1.664929 20 6 0 0.931426 2.699530 0.133488 21 8 0 -0.363847 3.249808 0.239193 22 8 0 -2.154325 3.505330 -1.079199 23 8 0 1.645518 2.804590 1.118617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100241 0.000000 3 C 1.391388 2.171623 0.000000 4 H 2.166070 2.508510 1.103042 0.000000 5 C 2.499693 3.480927 1.490801 2.207385 0.000000 6 H 3.391949 4.310797 2.151526 2.490074 1.123270 7 H 2.990175 3.836049 2.119891 2.590178 1.125751 8 C 1.398381 2.171010 2.393181 3.395267 2.894167 9 H 2.170947 2.504752 3.392161 4.305425 3.991074 10 C 2.393226 3.392268 2.711477 3.804304 2.519560 11 H 3.395241 4.305485 3.803954 4.888382 3.508764 12 C 2.894403 3.991264 2.519602 3.508744 1.521658 13 H 3.834986 4.931500 3.292315 4.171254 2.179119 14 H 3.480157 4.515557 3.259890 4.214613 2.169670 15 C 3.028315 3.834694 2.904861 3.661708 3.090144 16 C 2.683286 3.342997 2.149212 2.553983 2.721110 17 H 3.867329 4.783042 3.599093 4.394276 3.331096 18 C 3.371879 3.859649 3.757969 4.458402 4.314103 19 H 3.340241 4.008899 2.363534 2.454609 2.638288 20 C 2.859746 3.029638 2.816716 2.952588 3.890821 21 O 3.276543 3.397552 3.700993 4.107726 4.670274 22 O 4.248852 4.668793 4.833162 5.603146 5.302167 23 O 3.440795 3.265739 3.363243 3.109626 4.620713 6 7 8 9 10 6 H 0.000000 7 H 1.801566 0.000000 8 C 3.835470 3.478573 0.000000 9 H 4.932003 4.514002 1.100259 0.000000 10 C 3.293327 3.258504 1.391233 2.171438 0.000000 11 H 4.172046 4.213786 2.166103 2.508565 1.103009 12 C 2.179173 2.169413 2.499919 3.481273 1.490708 13 H 2.291556 2.902947 3.391710 4.310663 2.151578 14 H 2.902304 2.260392 2.991495 3.837676 2.119623 15 C 3.259309 4.187064 2.684379 3.344072 2.152476 16 C 2.719309 3.787516 3.028928 3.835278 2.907262 17 H 3.334032 4.401095 3.340645 4.009356 2.365876 18 C 4.645387 5.342565 2.860458 3.030522 2.819135 19 H 2.210656 3.636650 3.868171 4.783829 3.601428 20 C 4.043332 4.835565 3.372983 3.860667 3.760589 21 O 4.982583 5.641252 3.277505 3.398590 3.703448 22 O 5.701056 6.286603 3.441330 3.266545 3.365127 23 O 4.724159 5.429023 4.249869 4.669714 4.835534 11 12 13 14 15 11 H 0.000000 12 C 2.207548 0.000000 13 H 2.490155 1.123252 0.000000 14 H 2.590487 1.125797 1.801446 0.000000 15 C 2.556502 2.721927 2.719000 3.788734 0.000000 16 C 3.663443 3.090436 3.258794 4.187567 1.408482 17 H 2.456577 2.638667 2.210137 3.637133 1.093114 18 C 2.954656 3.891166 4.042646 4.836676 1.492863 19 H 4.395950 3.331508 3.333656 4.401391 2.241220 20 C 4.460382 4.314787 4.645119 5.343784 2.333471 21 O 4.109694 4.670807 4.982094 5.642574 2.364270 22 O 3.111433 4.620994 4.723438 5.430220 2.507523 23 O 5.604969 5.302820 5.700840 6.287782 3.542474 16 17 18 19 20 16 C 0.000000 17 H 2.241360 0.000000 18 C 2.333478 2.255628 0.000000 19 H 1.093204 2.718094 3.360764 0.000000 20 C 1.493056 3.360849 2.283434 2.255884 0.000000 21 O 2.364368 3.354649 1.411340 3.354735 1.411279 22 O 3.542481 2.933977 1.221248 4.548772 3.412005 23 O 2.507691 4.548885 3.412033 2.934324 1.221247 21 22 23 21 O 0.000000 22 O 2.238138 0.000000 23 O 2.238113 4.445249 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 -0.814704 -0.699145 1.429091 2 1 0 -0.290666 -1.251971 2.223003 3 6 0 -1.295137 -1.355903 0.300457 4 1 0 -1.153391 -2.444373 0.191622 5 6 0 -2.404755 -0.762070 -0.498665 6 1 0 -2.367338 -1.147252 -1.553165 7 1 0 -3.372445 -1.131951 -0.058118 8 6 0 -0.816107 0.699235 1.429285 9 1 0 -0.292598 1.252780 2.223071 10 6 0 -1.298615 1.355571 0.301482 11 1 0 -1.157489 2.444007 0.191855 12 6 0 -2.405976 0.759588 -0.498998 13 1 0 -2.367840 1.144304 -1.553623 14 1 0 -3.374803 1.128439 -0.059976 15 6 0 0.263379 0.703997 -1.028474 16 6 0 0.263768 -0.704484 -1.027918 17 1 0 -0.180134 1.358530 -1.783312 18 6 0 1.458194 1.142219 -0.248076 19 1 0 -0.178925 -1.359564 -1.782894 20 6 0 1.459399 -1.141215 -0.247566 21 8 0 2.147115 0.000931 0.215315 22 8 0 1.942776 2.223427 0.047924 23 8 0 1.944979 -2.221821 0.048990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2599654 0.8644341 0.6531656 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.1603778890 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=899243. SCF Done: E(RAM1) = -0.512090542798E-01 A.U. after 13 cycles Convg = 0.6629D-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 -0.002180147 -0.000246753 0.000258572 2 1 0.000125908 -0.000517243 0.000302896 3 6 0.001905244 -0.001437940 -0.000008916 4 1 -0.000346954 0.000020220 0.000374682 5 6 0.000420017 -0.000287562 0.000206265 6 1 -0.000424185 -0.000318066 0.000056769 7 1 0.000049432 -0.000225041 -0.000137095 8 6 0.000688196 -0.000786082 0.001925967 9 1 -0.000455573 -0.000432137 -0.000033873 10 6 -0.001105504 -0.000588473 -0.001817186 11 1 -0.000150418 -0.000055441 0.000485621 12 6 -0.000510350 -0.000165584 -0.000291363 13 1 0.000049636 -0.000385328 0.000330887 14 1 0.000072931 -0.000226011 -0.000136059 15 6 -0.001294348 0.001386220 0.002109040 16 6 -0.000812004 0.001359647 0.002341223 17 1 0.001179968 0.001981887 0.000310399 18 6 0.002371998 0.000167380 0.000122438 19 1 -0.000268221 0.002318087 -0.000528044 20 6 -0.001189935 0.000792137 -0.001885733 21 8 0.001254595 -0.001192390 -0.002523698 22 8 0.002094580 -0.000913597 0.000317911 23 8 -0.001474865 -0.000247931 -0.001780703 ------------------------------------------------------------------- Cartesian Forces: Max 0.002523698 RMS 0.001086469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002825578 RMS 0.000424214 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 --- -0.02577 -0.00870 0.00773 0.00902 0.01243 Eigenvalues --- 0.01389 0.01820 0.01836 0.01883 0.02316 Eigenvalues --- 0.02400 0.02860 0.03105 0.03322 0.03456 Eigenvalues --- 0.03564 0.03658 0.03899 0.04117 0.04318 Eigenvalues --- 0.04445 0.04846 0.04885 0.05379 0.05760 Eigenvalues --- 0.06469 0.06750 0.07075 0.07349 0.07798 Eigenvalues --- 0.08072 0.08519 0.09055 0.09090 0.10631 Eigenvalues --- 0.12081 0.12399 0.12640 0.14650 0.15303 Eigenvalues --- 0.15886 0.16999 0.17397 0.22243 0.22456 Eigenvalues --- 0.24857 0.25073 0.25552 0.26229 0.27266 Eigenvalues --- 0.27374 0.30404 0.30913 0.30920 0.31115 Eigenvalues --- 0.33582 0.33591 0.35346 0.37028 0.40696 Eigenvalues --- 0.44796 0.95319 0.95755 Eigenvectors required to have negative eigenvalues: R22 R7 R25 R8 R10 1 0.32654 0.32609 0.22489 0.22279 0.22133 R23 R9 R24 R19 R4 1 0.22065 0.20384 0.20365 0.18733 0.18603 RFO step: Lambda0=9.384130035D-05 Lambda=-9.10989865D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.832 Iteration 1 RMS(Cart)= 0.01902039 RMS(Int)= 0.00085906 Iteration 2 RMS(Cart)= 0.00046719 RMS(Int)= 0.00044821 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00044820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07915 0.00031 0.00000 0.00250 0.00250 2.08165 R2 2.62934 0.00107 0.00000 0.02807 0.02843 2.65777 R3 2.64256 -0.00079 0.00000 -0.02440 -0.02377 2.61879 R4 5.07068 0.00103 0.00000 0.04549 0.04560 5.11628 R5 2.08445 -0.00028 0.00000 0.00175 0.00191 2.08636 R6 2.81721 -0.00022 0.00000 0.00379 0.00390 2.82110 R7 4.06142 0.00068 0.00000 -0.04510 -0.04545 4.01597 R8 4.46643 0.00052 0.00000 0.06837 0.06825 4.53468 R9 5.32282 -0.00054 0.00000 -0.01089 -0.01154 5.31128 R10 4.82633 0.00035 0.00000 -0.03848 -0.03850 4.78783 R11 2.12267 -0.00042 0.00000 -0.00447 -0.00440 2.11827 R12 2.12736 0.00023 0.00000 0.00201 0.00201 2.12937 R13 2.87552 0.00029 0.00000 0.00227 0.00274 2.87826 R14 5.14215 0.00041 0.00000 0.00673 0.00637 5.14852 R15 4.98564 0.00036 0.00000 0.10073 0.10148 5.08712 R16 5.13875 0.00025 0.00000 0.05078 0.05058 5.18933 R17 2.07919 0.00031 0.00000 0.00250 0.00250 2.08169 R18 2.62905 0.00107 0.00000 0.02765 0.02795 2.65700 R19 5.07274 0.00102 0.00000 0.04894 0.04908 5.12182 R20 2.08438 -0.00028 0.00000 0.00160 0.00177 2.08616 R21 2.81703 -0.00022 0.00000 0.00339 0.00349 2.82052 R22 4.06759 0.00063 0.00000 -0.03897 -0.03931 4.02828 R23 4.47086 0.00049 0.00000 0.07023 0.07010 4.54095 R24 5.32739 -0.00056 0.00000 -0.00578 -0.00644 5.32095 R25 4.83109 0.00033 0.00000 -0.03112 -0.03120 4.79989 R26 2.12264 -0.00041 0.00000 -0.00449 -0.00443 2.11821 R27 2.12745 0.00021 0.00000 0.00196 0.00196 2.12941 R28 5.14370 0.00040 0.00000 0.00943 0.00908 5.15278 R29 4.98636 0.00035 0.00000 0.10039 0.10106 5.08742 R30 5.13817 0.00024 0.00000 0.04802 0.04781 5.18598 R31 2.66164 -0.00129 0.00000 0.00995 0.00928 2.67092 R32 2.06569 -0.00031 0.00000 0.00167 0.00249 2.06818 R33 2.82110 -0.00281 0.00000 -0.02746 -0.02703 2.79408 R34 2.06586 -0.00032 0.00000 0.00220 0.00310 2.06895 R35 2.82147 -0.00282 0.00000 -0.02675 -0.02631 2.79516 R36 2.66705 -0.00282 0.00000 -0.02721 -0.02755 2.63949 R37 2.30782 -0.00230 0.00000 -0.00955 -0.00955 2.29828 R38 2.66693 -0.00283 0.00000 -0.02767 -0.02801 2.63892 R39 2.30782 -0.00232 0.00000 -0.00965 -0.00965 2.29817 A1 2.10901 -0.00002 0.00000 -0.01854 -0.01747 2.09154 A2 2.09767 0.00000 0.00000 0.02782 0.02692 2.12459 A3 2.05816 0.00004 0.00000 0.03009 0.02935 2.08751 A4 2.06211 0.00001 0.00000 -0.00606 -0.00637 2.05573 A5 1.57332 -0.00005 0.00000 0.00429 0.00412 1.57744 A6 2.09606 -0.00019 0.00000 -0.01118 -0.01142 2.08464 A7 2.09878 -0.00006 0.00000 -0.01581 -0.01656 2.08222 A8 2.15635 -0.00022 0.00000 0.02688 0.02646 2.18282 A9 1.35326 0.00024 0.00000 0.03573 0.03583 1.38908 A10 2.02175 0.00032 0.00000 0.00671 0.00616 2.02791 A11 1.42105 0.00018 0.00000 0.01090 0.01123 1.43228 A12 1.50109 0.00008 0.00000 -0.00171 -0.00147 1.49962 A13 2.20586 -0.00060 0.00000 0.01222 0.01233 2.21819 A14 0.88509 -0.00056 0.00000 -0.00870 -0.00908 0.87602 A15 1.91966 0.00007 0.00000 0.00582 0.00595 1.92561 A16 1.87461 -0.00003 0.00000 -0.00995 -0.00969 1.86492 A17 1.98127 0.00003 0.00000 -0.00608 -0.00637 1.97491 A18 1.85807 0.00006 0.00000 0.02146 0.02236 1.88044 A19 1.92062 -0.00019 0.00000 0.00352 0.00380 1.92442 A20 0.97311 0.00006 0.00000 0.01883 0.01955 0.99266 A21 1.90494 0.00007 0.00000 -0.01348 -0.01504 1.88990 A22 2.75460 0.00011 0.00000 -0.01539 -0.01662 2.73798 A23 2.57046 0.00021 0.00000 0.03120 0.03222 2.60268 A24 1.55038 -0.00016 0.00000 0.00129 0.00115 1.55153 A25 1.79983 -0.00029 0.00000 -0.01206 -0.01234 1.78749 A26 2.09755 -0.00001 0.00000 0.02802 0.02715 2.12469 A27 2.06236 0.00001 0.00000 -0.00629 -0.00662 2.05573 A28 1.57204 -0.00004 0.00000 0.00245 0.00230 1.57434 A29 2.10891 -0.00001 0.00000 -0.01848 -0.01742 2.09149 A30 2.05818 0.00004 0.00000 0.03114 0.03044 2.08863 A31 2.09639 -0.00020 0.00000 -0.01163 -0.01188 2.08451 A32 2.09939 -0.00006 0.00000 -0.01512 -0.01586 2.08353 A33 2.15432 -0.00020 0.00000 0.02574 0.02539 2.17971 A34 1.35223 0.00024 0.00000 0.03529 0.03540 1.38763 A35 2.02216 0.00031 0.00000 0.00694 0.00643 2.02859 A36 1.42093 0.00018 0.00000 0.01214 0.01242 1.43336 A37 1.50093 0.00009 0.00000 -0.00046 -0.00024 1.50069 A38 2.20369 -0.00058 0.00000 0.01046 0.01057 2.21426 A39 0.88410 -0.00055 0.00000 -0.00964 -0.00996 0.87414 A40 1.98132 0.00002 0.00000 -0.00627 -0.00651 1.97480 A41 1.92057 -0.00018 0.00000 0.00337 0.00364 1.92420 A42 1.90524 0.00005 0.00000 -0.01280 -0.01402 1.89122 A43 1.54963 -0.00015 0.00000 0.00027 0.00018 1.54981 A44 1.79919 -0.00028 0.00000 -0.01283 -0.01305 1.78614 A45 1.91986 0.00005 0.00000 0.00448 0.00459 1.92445 A46 1.87431 0.00000 0.00000 -0.00753 -0.00734 1.86697 A47 1.85786 0.00006 0.00000 0.02004 0.02070 1.87856 A48 0.97233 0.00005 0.00000 0.01666 0.01732 0.98965 A49 2.75579 0.00012 0.00000 -0.01244 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0.01663 0.01648 2.56271 A69 2.21325 -0.00018 0.00000 -0.02525 -0.02631 2.18694 A70 1.86828 -0.00022 0.00000 -0.00773 -0.00784 1.86045 A71 2.10591 0.00019 0.00000 -0.00292 -0.00529 2.10062 A72 0.85144 -0.00002 0.00000 0.00148 0.00133 0.85276 A73 0.96160 0.00000 0.00000 -0.00392 -0.00409 0.95751 A74 1.35749 -0.00009 0.00000 -0.00666 -0.00693 1.35056 A75 1.56906 0.00005 0.00000 -0.00298 -0.00280 1.56626 A76 2.06100 0.00017 0.00000 0.05693 0.05719 2.11819 A77 1.41401 0.00023 0.00000 0.02277 0.02290 1.43692 A78 0.88695 -0.00018 0.00000 -0.00380 -0.00392 0.88303 A79 1.87878 0.00015 0.00000 -0.00082 -0.00082 1.87797 A80 0.86130 -0.00007 0.00000 0.00524 0.00516 0.86646 A81 0.98174 -0.00004 0.00000 0.00328 0.00307 0.98481 A82 2.32031 0.00005 0.00000 0.00325 0.00329 2.32360 A83 1.26280 0.00022 0.00000 0.05760 0.05806 1.32085 A84 1.56630 0.00028 0.00000 0.01379 0.01384 1.58015 A85 1.59177 0.00015 0.00000 -0.00032 -0.00018 1.59159 A86 2.31512 0.00024 0.00000 0.02016 0.02016 2.33527 A87 1.73400 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-0.42598 D76 1.55397 -0.00004 0.00000 -0.00385 -0.00375 1.55022 D77 2.64692 -0.00005 0.00000 -0.00126 -0.00128 2.64563 D78 -0.00007 0.00000 0.00000 -0.00031 -0.00032 -0.00039 D79 2.00159 -0.00005 0.00000 -0.00292 -0.00295 1.99864 D80 0.97824 -0.00001 0.00000 -0.03705 -0.03686 0.94138 D81 -2.95830 0.00028 0.00000 -0.00187 -0.00169 -2.95999 D82 0.57906 0.00006 0.00000 0.05410 0.05357 0.63263 D83 -1.21046 0.00024 0.00000 0.02422 0.02433 -1.18613 D84 -1.60061 0.00061 0.00000 0.02431 0.02400 -1.57661 D85 0.00225 0.00019 0.00000 0.02137 0.02140 0.02365 D86 -2.74358 -0.00002 0.00000 0.07735 0.07665 -2.66692 D87 1.75009 0.00015 0.00000 0.04747 0.04742 1.79751 D88 1.35994 0.00053 0.00000 0.04756 0.04709 1.40703 D89 2.70735 0.00006 0.00000 0.01068 0.01079 2.71814 D90 1.59781 0.00015 0.00000 0.00199 0.00203 1.59984 D91 1.73852 0.00004 0.00000 0.00032 0.00055 1.73907 D92 0.00045 0.00000 0.00000 0.00078 0.00079 0.00124 D93 2.31600 -0.00011 0.00000 -0.00639 -0.00688 2.30912 D94 -1.87198 0.00025 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-0.00953 -0.00950 2.71071 D113 0.40667 -0.00008 0.00000 0.00835 0.00839 0.41506 D114 -1.47899 0.00004 0.00000 0.00249 0.00224 -1.47676 D115 2.49065 0.00019 0.00000 0.02038 0.02013 2.51078 D116 -2.12876 -0.00010 0.00000 0.00615 0.00647 -2.12229 D117 1.84088 0.00005 0.00000 0.02403 0.02437 1.86524 D118 -1.55400 0.00005 0.00000 0.00356 0.00346 -1.55054 D119 -2.64648 0.00005 0.00000 0.00188 0.00191 -2.64457 D120 -0.00007 0.00000 0.00000 -0.00031 -0.00032 -0.00039 D121 -2.00149 0.00006 0.00000 0.00313 0.00321 -1.99828 D122 0.97882 0.00004 0.00000 -0.09493 -0.09449 0.88433 D123 -0.11366 0.00004 0.00000 -0.09661 -0.09603 -0.20969 D124 2.53275 -0.00001 0.00000 -0.09880 -0.09826 2.43449 D125 0.53133 0.00005 0.00000 -0.09536 -0.09474 0.43659 D126 -0.97940 0.00002 0.00000 0.03551 0.03534 -0.94406 D127 -0.00024 0.00000 0.00000 -0.00040 -0.00040 -0.00064 D128 0.45137 0.00010 0.00000 -0.00337 -0.00357 0.44780 D129 0.44680 -0.00005 0.00000 -0.00964 -0.00983 0.43697 D130 0.96116 0.00000 0.00000 -0.00440 -0.00457 0.95660 D131 1.35404 -0.00008 0.00000 -0.00762 -0.00787 1.34617 D132 2.19738 0.00018 0.00000 0.06010 0.05930 2.25668 D133 -1.40645 -0.00026 0.00000 -0.02373 -0.02390 -1.43035 D134 -0.45170 -0.00010 0.00000 0.00282 0.00303 -0.44866 D135 -0.00009 0.00000 0.00000 -0.00015 -0.00014 -0.00023 D136 -0.00466 -0.00015 0.00000 -0.00641 -0.00640 -0.01106 D137 0.50970 -0.00010 0.00000 -0.00117 -0.00114 0.50857 D138 0.90258 -0.00018 0.00000 -0.00439 -0.00444 0.89814 D139 1.74592 0.00008 0.00000 0.06333 0.06273 1.80865 D140 -1.85791 -0.00036 0.00000 -0.02050 -0.02046 -1.87837 D141 -0.44712 0.00005 0.00000 0.00917 0.00936 -0.43776 D142 0.00449 0.00014 0.00000 0.00620 0.00618 0.01067 D143 -0.00008 0.00000 0.00000 -0.00007 -0.00008 -0.00016 D144 0.51428 0.00004 0.00000 0.00517 0.00519 0.51947 D145 0.90716 -0.00003 0.00000 0.00195 0.00189 0.90904 D146 1.75049 0.00022 0.00000 0.06967 0.06906 1.81955 D147 -1.85334 -0.00022 0.00000 -0.01416 -0.01414 -1.86747 D148 -0.96136 0.00000 0.00000 0.00416 0.00435 -0.95702 D149 -0.50975 0.00010 0.00000 0.00119 0.00117 -0.50858 D150 -0.51432 -0.00004 0.00000 -0.00507 -0.00509 -0.51941 D151 0.00004 0.00000 0.00000 0.00017 0.00018 0.00022 D152 0.39292 -0.00008 0.00000 -0.00305 -0.00312 0.38979 D153 1.23625 0.00018 0.00000 0.06467 0.06404 1.30030 D154 -2.36758 -0.00026 0.00000 -0.01916 -0.01915 -2.38673 D155 -1.35412 0.00008 0.00000 0.00757 0.00780 -1.34632 D156 -0.90251 0.00018 0.00000 0.00460 0.00463 -0.89789 D157 -0.90708 0.00003 0.00000 -0.00167 -0.00163 -0.90872 D158 -0.39272 0.00007 0.00000 0.00357 0.00363 -0.38909 D159 0.00015 0.00000 0.00000 0.00035 0.00033 0.00049 D160 0.84349 0.00025 0.00000 0.06807 0.06750 0.91099 D161 -2.76034 -0.00019 0.00000 -0.01576 -0.01569 -2.77603 D162 -2.19678 -0.00017 0.00000 -0.05772 -0.05695 -2.25374 D163 -1.74517 -0.00007 0.00000 -0.06069 -0.06013 -1.80530 D164 -1.74975 -0.00022 0.00000 -0.06696 -0.06639 -1.81614 D165 -1.23538 -0.00018 0.00000 -0.06171 -0.06112 -1.29651 D166 -0.84251 -0.00025 0.00000 -0.06494 -0.06442 -0.90693 D167 0.00083 0.00000 0.00000 0.00279 0.00274 0.00357 D168 2.68018 -0.00044 0.00000 -0.08105 -0.08045 2.59973 D169 1.40577 0.00027 0.00000 0.02289 0.02305 1.42882 D170 1.85738 0.00037 0.00000 0.01992 0.01988 1.87725 D171 1.85281 0.00022 0.00000 0.01366 0.01362 1.86642 D172 2.36717 0.00026 0.00000 0.01890 0.01888 2.38605 D173 2.76004 0.00019 0.00000 0.01568 0.01558 2.77563 D174 -2.67980 0.00044 0.00000 0.08340 0.08275 -2.59705 D175 -0.00045 0.00000 0.00000 -0.00043 -0.00044 -0.00089 D176 1.51190 0.00015 0.00000 0.00312 0.00310 1.51500 D177 -1.64107 0.00000 0.00000 0.03834 0.03834 -1.60274 D178 2.35275 0.00010 0.00000 0.00359 0.00353 2.35628 D179 -0.80023 -0.00005 0.00000 0.03880 0.03877 -0.76146 D180 1.87932 0.00012 0.00000 0.00086 0.00075 1.88007 D181 -1.27366 -0.00002 0.00000 0.03608 0.03599 -1.23767 D182 2.41864 0.00008 0.00000 0.01015 0.01040 2.42903 D183 -0.73434 -0.00007 0.00000 0.04536 0.04563 -0.68870 D184 -0.00823 -0.00002 0.00000 -0.00147 -0.00149 -0.00972 D185 3.12198 -0.00016 0.00000 0.03374 0.03375 -3.12745 D186 -2.72298 0.00050 0.00000 0.08016 0.08037 -2.64261 D187 0.40723 0.00035 0.00000 0.11537 0.11561 0.52284 D188 -1.51151 -0.00015 0.00000 -0.00316 -0.00317 -1.51468 D189 1.64095 0.00000 0.00000 -0.03626 -0.03626 1.60469 D190 -2.35296 -0.00010 0.00000 -0.00488 -0.00484 -2.35781 D191 0.79950 0.00005 0.00000 -0.03798 -0.03793 0.76156 D192 -1.87910 -0.00013 0.00000 -0.00147 -0.00142 -1.88052 D193 1.27336 0.00002 0.00000 -0.03457 -0.03451 1.23885 D194 -2.41874 -0.00008 0.00000 -0.01091 -0.01122 -2.42996 D195 0.73372 0.00008 0.00000 -0.04400 -0.04431 0.68941 D196 0.00899 0.00001 0.00000 0.00221 0.00225 0.01124 D197 -3.12174 0.00017 0.00000 -0.03088 -0.03084 3.13061 D198 2.72243 -0.00051 0.00000 -0.08266 -0.08290 2.63953 D199 -0.40829 -0.00035 0.00000 -0.11576 -0.11599 -0.52428 D200 0.93384 0.00033 0.00000 -0.00903 -0.00904 0.92481 D201 0.01386 0.00003 0.00000 0.00287 0.00291 0.01677 D202 -3.11871 0.00014 0.00000 -0.02510 -0.02483 3.13964 D203 -0.93321 -0.00033 0.00000 0.00947 0.00946 -0.92375 D204 -0.01414 -0.00002 0.00000 -0.00315 -0.00319 -0.01734 D205 3.11884 -0.00015 0.00000 0.02313 0.02286 -3.14148 Item Value Threshold Converged? Maximum Force 0.002826 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.154909 0.001800 NO RMS Displacement 0.019135 0.001200 NO Predicted change in Energy=-2.897706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020126 -0.024045 0.001226 2 1 0 0.008478 -0.098460 1.099902 3 6 0 1.181051 0.050003 -0.726607 4 1 0 2.143783 0.052314 -0.186168 5 6 0 1.215723 -0.451570 -2.132261 6 1 0 2.075373 0.005530 -2.687756 7 1 0 1.393835 -1.562905 -2.078244 8 6 0 -1.205054 0.192418 -0.684001 9 1 0 -2.167197 0.299261 -0.158315 10 6 0 -1.125103 0.470486 -2.059936 11 1 0 -2.025724 0.815948 -2.596814 12 6 0 -0.086148 -0.212369 -2.885769 13 1 0 0.109555 0.370408 -3.823054 14 1 0 -0.510356 -1.211748 -3.187504 15 6 0 -0.107672 2.338678 -1.923077 16 6 0 1.100190 2.114515 -1.224154 17 1 0 -0.196208 2.474865 -3.005388 18 6 0 -0.997972 3.076718 -1.001770 19 1 0 2.092697 2.053474 -1.682283 20 6 0 0.931553 2.720092 0.114753 21 8 0 -0.345319 3.276197 0.216914 22 8 0 -2.132776 3.509357 -1.066376 23 8 0 1.627489 2.815891 1.107474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101564 0.000000 3 C 1.406432 2.175570 0.000000 4 H 2.173350 2.497246 1.104054 0.000000 5 C 2.502372 3.468286 1.492863 2.214154 0.000000 6 H 3.409195 4.316158 2.155897 2.502961 1.120943 7 H 2.948146 3.763565 2.115105 2.598328 1.126813 8 C 1.385802 2.177057 2.390730 3.388536 2.893499 9 H 2.177130 2.544574 3.405268 4.318138 3.988027 10 C 2.390382 3.404891 2.696835 3.790975 2.516919 11 H 3.387894 4.317386 3.790481 4.876386 3.511323 12 C 2.893884 3.988421 2.517262 3.511481 1.523108 13 H 3.846756 4.946266 3.292225 4.179260 2.181292 14 H 3.437872 4.459871 3.241742 4.201230 2.161194 15 C 3.048454 3.884783 2.886240 3.648749 3.095257 16 C 2.707417 3.389739 2.125159 2.533609 2.724481 17 H 3.913475 4.849465 3.601339 4.392302 3.364509 18 C 3.402487 3.938492 3.739634 4.436536 4.315932 19 H 3.407977 4.088440 2.399647 2.499122 2.691989 20 C 2.906694 3.125191 2.810607 2.945691 3.897341 21 O 3.323232 3.506159 3.691662 4.092863 4.674582 22 O 4.252999 4.721661 4.802502 5.569100 5.295045 23 O 3.464629 3.333871 3.348626 3.094742 4.619712 6 7 8 9 10 6 H 0.000000 7 H 1.815485 0.000000 8 C 3.848527 3.432097 0.000000 9 H 4.948106 4.453620 1.101582 0.000000 10 C 3.294448 3.237292 1.406026 2.175188 0.000000 11 H 4.181393 4.197766 2.172819 2.496649 1.103947 12 C 2.181481 2.160183 2.502715 3.468651 1.492555 13 H 2.299234 2.903694 3.407863 4.314971 2.154758 14 H 2.901295 2.231527 2.953272 3.768854 2.116421 15 C 3.285422 4.183414 2.710348 3.393413 2.131675 16 C 2.746076 3.786703 3.049651 3.886770 2.890206 17 H 3.370251 4.437502 3.408251 4.089484 2.402969 18 C 4.660493 5.329694 2.909132 3.129341 2.815728 19 H 2.281524 3.704509 3.916025 4.852468 3.605927 20 C 4.065861 4.833943 3.404737 3.941731 3.744307 21 O 4.999412 5.631102 3.325731 3.510298 3.696502 22 O 5.710884 6.260088 3.465396 3.336238 3.352209 23 O 4.743680 5.420078 4.256206 4.726023 4.807304 11 12 13 14 15 11 H 0.000000 12 C 2.214246 0.000000 13 H 2.502317 1.120907 0.000000 14 H 2.599386 1.126835 1.814230 0.000000 15 C 2.539990 2.726734 2.744301 3.790311 0.000000 16 C 3.652644 3.095602 3.282918 4.184810 1.413391 17 H 2.503211 2.692146 2.278335 3.704453 1.094432 18 C 2.951528 3.898586 4.063296 4.837990 1.478562 19 H 4.396502 3.365975 3.368748 4.438835 2.231804 20 C 4.441154 4.317195 4.658650 5.333233 2.319099 21 O 4.098006 4.675885 4.997186 5.635508 2.348400 22 O 3.099702 4.620619 4.741342 5.424045 2.491079 23 O 5.573821 5.296498 5.709170 6.264112 3.524593 16 17 18 19 20 16 C 0.000000 17 H 2.232330 0.000000 18 C 2.318959 2.240433 0.000000 19 H 1.094842 2.677175 3.326013 0.000000 20 C 1.479133 3.326750 2.257626 2.240976 0.000000 21 O 2.348548 3.323793 1.396760 3.323541 1.396457 22 O 3.524563 2.929204 1.216195 4.511492 3.377591 23 O 2.491277 4.511963 3.377867 2.929239 1.216141 21 22 23 21 O 0.000000 22 O 2.212736 0.000000 23 O 2.212905 4.398422 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 -0.853330 -0.692458 1.443945 2 1 0 -0.390150 -1.270835 2.259046 3 6 0 -1.282998 -1.348882 0.276664 4 1 0 -1.133597 -2.438553 0.180596 5 6 0 -2.401651 -0.764381 -0.520590 6 1 0 -2.375372 -1.153083 -1.571652 7 1 0 -3.360542 -1.119393 -0.047089 8 6 0 -0.856686 0.693340 1.444219 9 1 0 -0.396107 1.273732 2.259383 10 6 0 -1.290090 1.347943 0.277786 11 1 0 -1.143466 2.437823 0.181018 12 6 0 -2.404463 0.758724 -0.521410 13 1 0 -2.375214 1.146151 -1.572827 14 1 0 -3.366987 1.112114 -0.054058 15 6 0 0.276157 0.706179 -1.017994 16 6 0 0.276744 -0.707211 -1.016303 17 1 0 -0.118445 1.337521 -1.820165 18 6 0 1.466968 1.129893 -0.250804 19 1 0 -0.115042 -1.339652 -1.819547 20 6 0 1.469184 -1.127731 -0.248786 21 8 0 2.151926 0.001973 0.206982 22 8 0 1.945201 2.200827 0.070947 23 8 0 1.949862 -2.197592 0.072687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2701939 0.8589977 0.6552703 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.4200389608 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=899243. SCF Done: E(RAM1) = -0.512613577442E-01 A.U. after 14 cycles Convg = 0.8555D-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 0.000110944 0.000070835 0.000344904 2 1 -0.001237172 -0.000062244 -0.000918279 3 6 0.001893252 0.011112140 -0.002524862 4 1 -0.000880327 -0.000027154 -0.000431731 5 6 -0.001957000 -0.000979826 0.002694902 6 1 0.000145468 -0.000536828 0.000197934 7 1 0.002134211 0.000571636 -0.001045404 8 6 -0.000242492 0.000137763 0.000144812 9 1 0.001346266 -0.000528514 0.000586852 10 6 0.004177854 0.010695199 -0.001137730 11 1 0.000792765 -0.000268177 0.000458364 12 6 -0.001534686 -0.000765035 0.002664070 13 1 -0.000305633 -0.000374176 -0.000222469 14 1 0.000038421 0.000969724 -0.002006006 15 6 -0.008938453 -0.013143169 -0.013602108 16 6 0.012196527 -0.016878067 -0.001522924 17 1 0.000397048 0.000552545 0.000071383 18 6 -0.005760818 -0.001406707 -0.003789337 19 1 -0.000215080 0.000672147 -0.000112589 20 6 0.005526336 -0.003425824 0.002430127 21 8 -0.004573643 0.007141667 0.010162309 22 8 -0.013321636 0.005425968 -0.003066130 23 8 0.010207850 0.001046096 0.010623912 ------------------------------------------------------------------- Cartesian Forces: Max 0.016878067 RMS 0.005232436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014740866 RMS 0.001998178 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03647 0.00774 0.00830 0.00919 0.01256 Eigenvalues --- 0.01362 0.01791 0.01803 0.01903 0.02300 Eigenvalues --- 0.02348 0.02861 0.03062 0.03352 0.03502 Eigenvalues --- 0.03608 0.03728 0.03918 0.04158 0.04382 Eigenvalues --- 0.04426 0.04832 0.04894 0.05382 0.05798 Eigenvalues --- 0.06343 0.06708 0.06995 0.07333 0.07757 Eigenvalues --- 0.07978 0.08346 0.08585 0.08815 0.10263 Eigenvalues --- 0.12109 0.12277 0.12756 0.14905 0.15308 Eigenvalues --- 0.16136 0.17100 0.17376 0.22164 0.22400 Eigenvalues --- 0.24775 0.25000 0.25444 0.26214 0.26946 Eigenvalues --- 0.27180 0.30444 0.30911 0.30920 0.30967 Eigenvalues --- 0.33581 0.33591 0.35292 0.37140 0.40640 Eigenvalues --- 0.45728 0.95319 0.96234 Eigenvectors required to have negative eigenvalues: R7 R22 R10 R25 R9 1 0.31589 0.31170 0.22008 0.21784 0.17762 R24 R8 R23 R4 R19 1 0.17385 0.14564 0.14236 0.13108 0.12964 RFO step: Lambda0=2.881884849D-03 Lambda=-3.27255610D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00992172 RMS(Int)= 0.00034572 Iteration 2 RMS(Cart)= 0.00016143 RMS(Int)= 0.00018912 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00018912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08165 -0.00094 0.00000 -0.00135 -0.00135 2.08030 R2 2.65777 0.00096 0.00000 -0.01976 -0.01957 2.63821 R3 2.61879 0.00174 0.00000 0.02035 0.02059 2.63938 R4 5.11628 -0.00129 0.00000 -0.00088 -0.00086 5.11541 R5 2.08636 0.00024 0.00000 -0.00256 -0.00253 2.08383 R6 2.82110 0.00074 0.00000 -0.00280 -0.00268 2.81842 R7 4.01597 -0.00368 0.00000 0.06337 0.06320 4.07917 R8 4.53468 -0.00166 0.00000 -0.00519 -0.00524 4.52943 R9 5.31128 0.00144 0.00000 0.03660 0.03629 5.34756 R10 4.78783 -0.00241 0.00000 0.04825 0.04830 4.83613 R11 2.11827 0.00005 0.00000 0.00094 0.00094 2.11921 R12 2.12937 -0.00028 0.00000 -0.00026 -0.00026 2.12911 R13 2.87826 0.00271 0.00000 0.00369 0.00389 2.88215 R14 5.14852 -0.00168 0.00000 0.01609 0.01597 5.16450 R15 5.08712 0.00012 0.00000 -0.03836 -0.03818 5.04894 R16 5.18933 -0.00087 0.00000 -0.01521 -0.01517 5.17416 R17 2.08169 -0.00095 0.00000 -0.00137 -0.00137 2.08032 R18 2.65700 0.00101 0.00000 -0.01931 -0.01915 2.63786 R19 5.12182 -0.00128 0.00000 -0.00342 -0.00340 5.11842 R20 2.08616 0.00027 0.00000 -0.00243 -0.00239 2.08376 R21 2.82052 0.00075 0.00000 -0.00249 -0.00239 2.81813 R22 4.02828 -0.00372 0.00000 0.05775 0.05759 4.08587 R23 4.54095 -0.00164 0.00000 -0.00811 -0.00818 4.53278 R24 5.32095 0.00144 0.00000 0.03220 0.03189 5.35284 R25 4.79989 -0.00245 0.00000 0.04274 0.04275 4.84264 R26 2.11821 0.00013 0.00000 0.00114 0.00114 2.11935 R27 2.12941 -0.00034 0.00000 -0.00039 -0.00039 2.12902 R28 5.15278 -0.00172 0.00000 0.01389 0.01378 5.16656 R29 5.08742 0.00010 0.00000 -0.03896 -0.03881 5.04861 R30 5.18598 -0.00088 0.00000 -0.01418 -0.01416 5.17182 R31 2.67092 0.01216 0.00000 -0.00629 -0.00661 2.66431 R32 2.06818 0.00038 0.00000 -0.00256 -0.00223 2.06595 R33 2.79408 0.00897 0.00000 0.01823 0.01840 2.81248 R34 2.06895 0.00028 0.00000 -0.00309 -0.00273 2.06622 R35 2.79516 0.00888 0.00000 0.01756 0.01772 2.81288 R36 2.63949 0.01468 0.00000 0.02295 0.02286 2.66235 R37 2.29828 0.01452 0.00000 0.00877 0.00877 2.30704 R38 2.63892 0.01474 0.00000 0.02325 0.02315 2.66208 R39 2.29817 0.01460 0.00000 0.00883 0.00883 2.30701 A1 2.09154 0.00005 0.00000 0.00956 0.00994 2.10149 A2 2.12459 -0.00059 0.00000 -0.01731 -0.01758 2.10701 A3 2.08751 0.00051 0.00000 -0.01416 -0.01453 2.07299 A4 2.05573 0.00059 0.00000 0.00687 0.00676 2.06249 A5 1.57744 0.00101 0.00000 -0.00331 -0.00337 1.57406 A6 2.08464 0.00083 0.00000 0.00862 0.00842 2.09306 A7 2.08222 -0.00138 0.00000 0.00850 0.00805 2.09027 A8 2.18282 0.00090 0.00000 -0.02093 -0.02108 2.16173 A9 1.38908 0.00015 0.00000 -0.01915 -0.01913 1.36996 A10 2.02791 -0.00013 0.00000 0.00116 0.00084 2.02875 A11 1.43228 0.00012 0.00000 -0.00663 -0.00645 1.42582 A12 1.49962 -0.00054 0.00000 -0.00352 -0.00342 1.49620 A13 2.21819 0.00227 0.00000 -0.01473 -0.01465 2.20354 A14 0.87602 0.00157 0.00000 -0.00034 -0.00047 0.87555 A15 1.92561 -0.00043 0.00000 -0.00141 -0.00131 1.92430 A16 1.86492 0.00043 0.00000 0.00307 0.00312 1.86804 A17 1.97491 0.00041 0.00000 0.00640 0.00627 1.98118 A18 1.88044 -0.00043 0.00000 -0.01312 -0.01262 1.86781 A19 1.92442 0.00046 0.00000 -0.00226 -0.00217 1.92226 A20 0.99266 0.00016 0.00000 -0.01207 -0.01184 0.98083 A21 1.88990 -0.00049 0.00000 0.00662 0.00592 1.89582 A22 2.73798 -0.00038 0.00000 0.01542 0.01499 2.75297 A23 2.60268 -0.00042 0.00000 -0.01409 -0.01366 2.58902 A24 1.55153 0.00089 0.00000 -0.00139 -0.00144 1.55008 A25 1.78749 0.00090 0.00000 0.00492 0.00477 1.79226 A26 2.12469 -0.00059 0.00000 -0.01749 -0.01774 2.10695 A27 2.05573 0.00061 0.00000 0.00699 0.00687 2.06260 A28 1.57434 0.00103 0.00000 -0.00189 -0.00194 1.57240 A29 2.09149 0.00004 0.00000 0.00960 0.00997 2.10146 A30 2.08863 0.00050 0.00000 -0.01469 -0.01503 2.07359 A31 2.08451 0.00088 0.00000 0.00875 0.00857 2.09309 A32 2.08353 -0.00141 0.00000 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0.01395 2.20089 A70 1.86045 0.00118 0.00000 0.00728 0.00725 1.86769 A71 2.10062 -0.00090 0.00000 0.00365 0.00281 2.10343 A72 0.85276 0.00078 0.00000 -0.00578 -0.00583 0.84693 A73 0.95751 0.00021 0.00000 -0.00322 -0.00330 0.95420 A74 1.35056 0.00035 0.00000 -0.00316 -0.00330 1.34726 A75 1.56626 -0.00101 0.00000 0.00234 0.00240 1.56867 A76 2.11819 0.00116 0.00000 -0.03561 -0.03552 2.08268 A77 1.43692 -0.00014 0.00000 -0.01098 -0.01090 1.42601 A78 0.88303 0.00033 0.00000 -0.00128 -0.00137 0.88166 A79 1.87797 -0.00058 0.00000 0.00018 0.00017 1.87814 A80 0.86646 0.00052 0.00000 -0.00618 -0.00620 0.86025 A81 0.98481 0.00036 0.00000 -0.00467 -0.00477 0.98004 A82 2.32360 -0.00031 0.00000 -0.00488 -0.00484 2.31876 A83 1.32085 0.00046 0.00000 -0.03037 -0.03023 1.29062 A84 1.58015 -0.00088 0.00000 -0.01020 -0.01018 1.56996 A85 1.59159 -0.00091 0.00000 0.00060 0.00066 1.59225 A86 2.33527 -0.00028 0.00000 -0.01558 -0.01558 2.31970 A87 1.73323 -0.00071 0.00000 0.00052 0.00061 1.73385 A88 0.94250 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-0.00017 0.00000 0.00136 0.00137 -0.50721 D150 -0.51941 0.00008 0.00000 0.00391 0.00392 -0.51549 D151 0.00022 0.00000 0.00000 -0.00018 -0.00018 0.00004 D152 0.38979 0.00001 0.00000 0.00016 0.00010 0.38989 D153 1.30030 0.00035 0.00000 -0.03431 -0.03448 1.26582 D154 -2.38673 0.00031 0.00000 0.01409 0.01409 -2.37263 D155 -1.34632 -0.00024 0.00000 0.00247 0.00260 -1.34373 D156 -0.89789 -0.00020 0.00000 0.00084 0.00090 -0.89699 D157 -0.90872 0.00004 0.00000 0.00339 0.00344 -0.90528 D158 -0.38909 -0.00004 0.00000 -0.00070 -0.00065 -0.38974 D159 0.00049 -0.00003 0.00000 -0.00036 -0.00037 0.00011 D160 0.91099 0.00031 0.00000 -0.03483 -0.03495 0.87604 D161 -2.77603 0.00027 0.00000 0.01357 0.01362 -2.76242 D162 -2.25374 -0.00055 0.00000 0.03582 0.03606 -2.21768 D163 -1.80530 -0.00052 0.00000 0.03420 0.03437 -1.77094 D164 -1.81614 -0.00027 0.00000 0.03675 0.03691 -1.77922 D165 -1.29651 -0.00035 0.00000 0.03266 0.03282 -1.26369 D166 -0.90693 -0.00034 0.00000 0.03299 0.03309 -0.87384 D167 0.00357 0.00000 0.00000 -0.00147 -0.00149 0.00209 D168 2.59973 -0.00004 0.00000 0.04693 0.04709 2.64682 D169 1.42882 -0.00051 0.00000 -0.01080 -0.01072 1.41810 D170 1.87725 -0.00048 0.00000 -0.01243 -0.01242 1.86484 D171 1.86642 -0.00023 0.00000 -0.00988 -0.00987 1.85655 D172 2.38605 -0.00032 0.00000 -0.01397 -0.01397 2.37208 D173 2.77563 -0.00030 0.00000 -0.01363 -0.01369 2.76193 D174 -2.59705 0.00004 0.00000 -0.04810 -0.04827 -2.64533 D175 -0.00089 -0.00001 0.00000 0.00030 0.00030 -0.00059 D176 1.51500 -0.00137 0.00000 0.00479 0.00476 1.51977 D177 -1.60274 -0.00087 0.00000 -0.02006 -0.02005 -1.62279 D178 2.35628 -0.00040 0.00000 0.00026 0.00024 2.35652 D179 -0.76146 0.00010 0.00000 -0.02458 -0.02457 -0.78604 D180 1.88007 -0.00032 0.00000 0.00648 0.00638 1.88645 D181 -1.23767 0.00018 0.00000 -0.01837 -0.01843 -1.25610 D182 2.42903 -0.00010 0.00000 -0.00425 -0.00409 2.42495 D183 -0.68870 0.00040 0.00000 -0.02909 -0.02890 -0.71761 D184 -0.00972 -0.00006 0.00000 0.00623 0.00622 -0.00350 D185 -3.12745 0.00043 0.00000 -0.01862 -0.01860 3.13713 D186 -2.64261 -0.00025 0.00000 -0.04152 -0.04147 -2.68408 D187 0.52284 0.00024 0.00000 -0.06636 -0.06629 0.45655 D188 -1.51468 0.00135 0.00000 -0.00478 -0.00477 -1.51945 D189 1.60469 0.00084 0.00000 0.01901 0.01901 1.62370 D190 -2.35781 0.00042 0.00000 0.00063 0.00065 -2.35716 D191 0.76156 -0.00010 0.00000 0.02443 0.02442 0.78599 D192 -1.88052 0.00032 0.00000 -0.00609 -0.00602 -1.88654 D193 1.23885 -0.00020 0.00000 0.01770 0.01776 1.25661 D194 -2.42996 0.00013 0.00000 0.00491 0.00472 -2.42524 D195 0.68941 -0.00039 0.00000 0.02871 0.02850 0.71791 D196 0.01124 0.00007 0.00000 -0.00676 -0.00674 0.00450 D197 3.13061 -0.00045 0.00000 0.01704 0.01704 -3.13553 D198 2.63953 0.00026 0.00000 0.04297 0.04292 2.68245 D199 -0.52428 -0.00026 0.00000 0.06677 0.06670 -0.45758 D200 0.92481 -0.00175 0.00000 -0.00043 -0.00047 0.92434 D201 0.01677 0.00010 0.00000 -0.01046 -0.01044 0.00633 D202 3.13964 -0.00031 0.00000 0.00888 0.00904 -3.13450 D203 -0.92375 0.00173 0.00000 -0.00014 -0.00010 -0.92385 D204 -0.01734 -0.00011 0.00000 0.01067 0.01064 -0.00670 D205 -3.14148 0.00032 0.00000 -0.00789 -0.00805 3.13366 Item Value Threshold Converged? Maximum Force 0.014741 0.000450 NO RMS Force 0.001998 0.000300 NO Maximum Displacement 0.067175 0.001800 NO RMS Displacement 0.009937 0.001200 NO Predicted change in Energy=-1.984067D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011551 -0.016794 0.000303 2 1 0 0.001750 -0.062913 1.100106 3 6 0 1.183804 0.027173 -0.719577 4 1 0 2.148106 0.033951 -0.184735 5 6 0 1.216076 -0.453188 -2.131178 6 1 0 2.072810 0.016537 -2.681622 7 1 0 1.413642 -1.561912 -2.098015 8 6 0 -1.205649 0.202195 -0.690304 9 1 0 -2.153964 0.332515 -0.146612 10 6 0 -1.137498 0.452496 -2.061881 11 1 0 -2.032826 0.801894 -2.602449 12 6 0 -0.087531 -0.213123 -2.885570 13 1 0 0.108880 0.380366 -3.816687 14 1 0 -0.503618 -1.208078 -3.211490 15 6 0 -0.103567 2.346453 -1.924736 16 6 0 1.101488 2.123518 -1.227640 17 1 0 -0.211217 2.452837 -3.007462 18 6 0 -1.013336 3.075407 -0.999544 19 1 0 2.095059 2.028101 -1.673986 20 6 0 0.936004 2.715688 0.127947 21 8 0 -0.353027 3.274858 0.228903 22 8 0 -2.150101 3.513464 -1.078969 23 8 0 1.646338 2.813610 1.115990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100850 0.000000 3 C 1.396078 2.171776 0.000000 4 H 2.168164 2.503406 1.102715 0.000000 5 C 2.498143 3.473917 1.491444 2.212379 0.000000 6 H 3.396821 4.312432 2.154081 2.498082 1.121438 7 H 2.970102 3.803737 2.116154 2.597471 1.126677 8 C 1.396697 2.175698 2.396033 3.395818 2.893164 9 H 2.175669 2.521463 3.400326 4.312586 3.989111 10 C 2.395953 3.400249 2.714981 3.807105 2.522771 11 H 3.395603 4.312343 3.806850 4.890323 3.514640 12 C 2.893542 3.989505 2.523006 3.514773 1.525166 13 H 3.839486 4.937897 3.297317 4.179656 2.182118 14 H 3.460766 4.489617 3.253132 4.211356 2.166629 15 C 3.049456 3.868566 2.913553 3.666783 3.101945 16 C 2.706961 3.377618 2.158603 2.559169 2.732933 17 H 3.896870 4.821459 3.614464 4.402863 3.354106 18 C 3.400731 3.909984 3.767961 4.461959 4.324564 19 H 3.379741 4.055844 2.396872 2.489441 2.671784 20 C 2.894929 3.088453 2.829808 2.959506 3.901777 21 O 3.317203 3.467791 3.716035 4.114637 4.682990 22 O 4.266256 4.708429 4.837179 5.601896 5.307789 23 O 3.464757 3.313503 3.368601 3.109688 4.626142 6 7 8 9 10 6 H 0.000000 7 H 1.807374 0.000000 8 C 3.840327 3.457515 0.000000 9 H 4.938799 4.486050 1.100857 0.000000 10 C 3.298517 3.250763 1.395894 2.171602 0.000000 11 H 4.180826 4.209534 2.167985 2.503223 1.102681 12 C 2.182066 2.166332 2.498374 3.474156 1.491289 13 H 2.297340 2.903219 3.396175 4.311868 2.153603 14 H 2.901452 2.245197 2.972894 3.806646 2.116816 15 C 3.276889 4.196101 2.708551 3.379615 2.162151 16 C 2.738047 3.799656 3.050098 3.869662 2.915705 17 H 3.355371 4.425548 3.379868 4.056414 2.398643 18 C 4.659439 5.348045 2.896197 3.090627 2.832603 19 H 2.249937 3.678631 3.898236 4.823078 3.616963 20 C 4.058500 4.845710 3.402038 3.911879 3.770517 21 O 4.997249 5.650665 3.318609 3.470125 3.718712 22 O 5.712265 6.284756 3.465191 3.314776 3.370610 23 O 4.735752 5.434074 4.268022 4.710869 4.839780 11 12 13 14 15 11 H 0.000000 12 C 2.212373 0.000000 13 H 2.497792 1.121510 0.000000 14 H 2.597961 1.126627 1.806812 0.000000 15 C 2.562615 2.734025 2.736807 3.801377 0.000000 16 C 3.668885 3.101998 3.275213 4.196613 1.409895 17 H 2.491567 2.671611 2.247765 3.678237 1.093253 18 C 2.962688 3.902389 4.056958 4.847758 1.488299 19 H 4.405118 3.354806 3.354268 4.426048 2.235661 20 C 4.464485 4.325142 4.658112 5.349794 2.330355 21 O 4.117502 4.683636 4.995823 5.652938 2.358459 22 O 3.112452 4.626604 4.734385 5.436131 2.503106 23 O 5.604465 5.308474 5.711021 6.286761 3.539268 16 17 18 19 20 16 C 0.000000 17 H 2.235937 0.000000 18 C 2.330365 2.250049 0.000000 19 H 1.093395 2.697679 3.348707 0.000000 20 C 1.488512 3.349030 2.280474 2.250144 0.000000 21 O 2.358541 3.342138 1.408854 3.341933 1.408710 22 O 3.539334 2.933136 1.220835 4.536709 3.408392 23 O 2.503135 4.536907 3.408502 2.932974 1.220815 21 22 23 21 O 0.000000 22 O 2.235383 0.000000 23 O 2.235427 4.440787 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 -0.845732 -0.698107 1.435634 2 1 0 -0.354206 -1.259917 2.244734 3 6 0 -1.299834 -1.357747 0.292087 4 1 0 -1.150297 -2.445355 0.188519 5 6 0 -2.404109 -0.764103 -0.515731 6 1 0 -2.366612 -1.150609 -1.567791 7 1 0 -3.372343 -1.124589 -0.066316 8 6 0 -0.847617 0.698589 1.435746 9 1 0 -0.357515 1.261543 2.244924 10 6 0 -1.303727 1.357231 0.292647 11 1 0 -1.155704 2.444965 0.188584 12 6 0 -2.405525 0.761062 -0.516405 13 1 0 -2.366166 1.146730 -1.568781 14 1 0 -3.375687 1.120602 -0.070530 15 6 0 0.279805 0.704662 -1.027003 16 6 0 0.280103 -0.705232 -1.026089 17 1 0 -0.139920 1.348235 -1.804722 18 6 0 1.468874 1.140831 -0.245399 19 1 0 -0.137998 -1.349443 -1.804354 20 6 0 1.470068 -1.139642 -0.244464 21 8 0 2.157977 0.001054 0.213856 22 8 0 1.946168 2.221277 0.063250 23 8 0 1.948682 -2.219509 0.064093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572098 0.8574031 0.6502941 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.4922917222 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=899243. SCF Done: E(RAM1) = -0.514388327587E-01 A.U. after 14 cycles Convg = 0.6030D-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 0.000646427 0.000198647 -0.001296557 2 1 -0.000565822 0.000137201 -0.000275491 3 6 -0.001406262 0.001199302 -0.000184938 4 1 -0.000304749 0.000128252 -0.000115350 5 6 -0.002099191 -0.000093202 0.000851344 6 1 0.000011701 -0.000116700 -0.000036989 7 1 0.000940845 0.000370889 -0.000550053 8 6 0.000870318 0.000163187 -0.001161680 9 1 0.000531779 -0.000059646 0.000362864 10 6 0.001130834 0.000823516 0.001298574 11 1 0.000284120 0.000033159 0.000204191 12 6 0.000295224 -0.000373274 0.002097434 13 1 0.000023956 -0.000112267 -0.000052710 14 1 0.000095475 0.000499177 -0.000922218 15 6 -0.000406215 -0.001643640 -0.000987723 16 6 0.000610231 -0.001672748 -0.000506816 17 1 0.000182198 0.000089682 0.000196937 18 6 -0.000494186 -0.000391551 0.000309115 19 1 -0.000249176 0.000166837 -0.000020774 20 6 -0.000129535 -0.000415810 0.000462504 21 8 -0.000316159 0.000610062 0.000731578 22 8 0.000627162 0.000154812 0.000040473 23 8 -0.000278976 0.000304114 -0.000443711 ------------------------------------------------------------------- Cartesian Forces: Max 0.002099191 RMS 0.000710229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001275673 RMS 0.000182362 Search for a saddle point. Step number 5 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 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03160 0.00773 0.00846 0.00896 0.01257 Eigenvalues --- 0.01379 0.01810 0.01816 0.01939 0.02323 Eigenvalues --- 0.02373 0.02813 0.03085 0.03340 0.03463 Eigenvalues --- 0.03585 0.03686 0.03901 0.04125 0.04346 Eigenvalues --- 0.04445 0.04863 0.04865 0.05365 0.05783 Eigenvalues --- 0.06414 0.06725 0.07054 0.07342 0.07818 Eigenvalues --- 0.08037 0.08502 0.08815 0.08994 0.10474 Eigenvalues --- 0.12071 0.12432 0.12683 0.14749 0.15362 Eigenvalues --- 0.15980 0.17123 0.17443 0.22282 0.22501 Eigenvalues --- 0.24906 0.25109 0.25584 0.26288 0.27174 Eigenvalues --- 0.27330 0.30510 0.30913 0.30920 0.31143 Eigenvalues --- 0.33583 0.33591 0.35341 0.37194 0.40689 Eigenvalues --- 0.46186 0.95319 0.96504 Eigenvectors required to have negative eigenvalues: R7 R22 R10 R25 R9 1 0.30569 0.30042 0.20995 0.20633 0.17344 R24 R8 R23 D174 D6 1 0.16861 0.13289 0.12920 -0.11927 0.11860 RFO step: Lambda0=1.361015369D-05 Lambda=-1.38761228D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00309536 RMS(Int)= 0.00001902 Iteration 2 RMS(Cart)= 0.00001306 RMS(Int)= 0.00000939 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08030 -0.00029 0.00000 -0.00101 -0.00101 2.07930 R2 2.63821 -0.00092 0.00000 -0.00528 -0.00528 2.63292 R3 2.63938 -0.00128 0.00000 -0.00347 -0.00346 2.63591 R4 5.11541 -0.00064 0.00000 -0.01254 -0.01254 5.10287 R5 2.08383 0.00000 0.00000 -0.00030 -0.00030 2.08353 R6 2.81842 -0.00034 0.00000 -0.00201 -0.00201 2.81641 R7 4.07917 -0.00040 0.00000 -0.00438 -0.00438 4.07479 R8 4.52943 -0.00017 0.00000 -0.01305 -0.01305 4.51638 R9 5.34756 0.00005 0.00000 -0.00579 -0.00579 5.34177 R10 4.83613 -0.00043 0.00000 -0.00480 -0.00480 4.83133 R11 2.11921 0.00011 0.00000 0.00087 0.00087 2.12008 R12 2.12911 -0.00022 0.00000 -0.00110 -0.00110 2.12802 R13 2.88215 -0.00113 0.00000 -0.00560 -0.00559 2.87656 R14 5.16450 -0.00028 0.00000 -0.00619 -0.00619 5.15830 R15 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0.00209 0.00000 0.00000 -0.00097 -0.00097 0.00112 D168 2.64682 -0.00007 0.00000 0.00654 0.00654 2.65336 D169 1.41810 0.00010 0.00000 -0.00244 -0.00243 1.41566 D170 1.86484 -0.00003 0.00000 -0.00168 -0.00168 1.86316 D171 1.85655 -0.00002 0.00000 -0.00092 -0.00092 1.85563 D172 2.37208 -0.00005 0.00000 -0.00123 -0.00123 2.37085 D173 2.76193 -0.00002 0.00000 -0.00028 -0.00028 2.76166 D174 -2.64533 0.00007 0.00000 -0.00713 -0.00713 -2.65246 D175 -0.00059 0.00000 0.00000 0.00038 0.00038 -0.00021 D176 1.51977 0.00004 0.00000 -0.00184 -0.00184 1.51792 D177 -1.62279 -0.00005 0.00000 -0.00745 -0.00745 -1.63023 D178 2.35652 -0.00001 0.00000 -0.00084 -0.00084 2.35568 D179 -0.78604 -0.00010 0.00000 -0.00644 -0.00644 -0.79247 D180 1.88645 -0.00004 0.00000 -0.00276 -0.00276 1.88369 D181 -1.25610 -0.00013 0.00000 -0.00837 -0.00837 -1.26447 D182 2.42495 0.00000 0.00000 -0.00249 -0.00249 2.42246 D183 -0.71761 -0.00010 0.00000 -0.00809 -0.00809 -0.72569 D184 -0.00350 0.00006 0.00000 -0.00133 -0.00133 -0.00484 D185 3.13713 -0.00004 0.00000 -0.00694 -0.00694 3.13019 D186 -2.68408 0.00012 0.00000 -0.00716 -0.00717 -2.69125 D187 0.45655 0.00003 0.00000 -0.01277 -0.01277 0.44378 D188 -1.51945 -0.00005 0.00000 0.00152 0.00152 -1.51793 D189 1.62370 0.00004 0.00000 0.00646 0.00646 1.63015 D190 -2.35716 0.00001 0.00000 0.00104 0.00104 -2.35613 D191 0.78599 0.00010 0.00000 0.00597 0.00597 0.79196 D192 -1.88654 0.00004 0.00000 0.00263 0.00263 -1.88391 D193 1.25661 0.00013 0.00000 0.00757 0.00756 1.26417 D194 -2.42524 0.00000 0.00000 0.00267 0.00266 -2.42258 D195 0.71791 0.00009 0.00000 0.00760 0.00760 0.72550 D196 0.00450 -0.00006 0.00000 0.00069 0.00069 0.00520 D197 -3.13553 0.00003 0.00000 0.00562 0.00563 -3.12991 D198 2.68245 -0.00012 0.00000 0.00788 0.00789 2.69034 D199 -0.45758 -0.00003 0.00000 0.01282 0.01282 -0.44476 D200 0.92434 -0.00013 0.00000 0.00256 0.00255 0.92689 D201 0.00633 -0.00009 0.00000 0.00175 0.00175 0.00808 D202 -3.13450 -0.00002 0.00000 0.00619 0.00618 -3.12832 D203 -0.92385 0.00013 0.00000 -0.00292 -0.00292 -0.92678 D204 -0.00670 0.00010 0.00000 -0.00151 -0.00151 -0.00822 D205 3.13366 0.00003 0.00000 -0.00542 -0.00542 3.12824 Item Value Threshold Converged? Maximum Force 0.001276 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.022909 0.001800 NO RMS Displacement 0.003100 0.001200 NO Predicted change in Energy=-6.336064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010954 -0.012659 -0.000766 2 1 0 -0.002549 -0.050790 1.098857 3 6 0 1.181570 0.026482 -0.720205 4 1 0 2.146520 0.033323 -0.186862 5 6 0 1.214239 -0.453349 -2.130852 6 1 0 2.069959 0.019621 -2.681030 7 1 0 1.420577 -1.560043 -2.103488 8 6 0 -1.203378 0.206630 -0.690465 9 1 0 -2.147102 0.343513 -0.141485 10 6 0 -1.135347 0.452467 -2.060028 11 1 0 -2.029727 0.801775 -2.601881 12 6 0 -0.086835 -0.213313 -2.883650 13 1 0 0.110862 0.382447 -3.813562 14 1 0 -0.502336 -1.204910 -3.218489 15 6 0 -0.103508 2.342535 -1.924688 16 6 0 1.099987 2.120372 -1.228666 17 1 0 -0.213888 2.444532 -3.007107 18 6 0 -1.013523 3.070378 -0.997534 19 1 0 2.093339 2.019644 -1.673056 20 6 0 0.932613 2.711462 0.127956 21 8 0 -0.356345 3.268899 0.232008 22 8 0 -2.147762 3.512609 -1.078387 23 8 0 1.643662 2.813431 1.114172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100316 0.000000 3 C 1.393282 2.171887 0.000000 4 H 2.165973 2.505723 1.102557 0.000000 5 C 2.496511 3.474715 1.490379 2.210225 0.000000 6 H 3.393384 4.311356 2.152700 2.495381 1.121897 7 H 2.977434 3.815513 2.118409 2.596009 1.126097 8 C 1.394865 2.170237 2.391926 3.391971 2.890528 9 H 2.170205 2.508591 3.393447 4.305052 3.986375 10 C 2.391895 3.393384 2.710109 3.801985 2.519141 11 H 3.391835 4.304855 3.801870 4.885067 3.510060 12 C 2.890854 3.986713 2.519295 3.510181 1.522207 13 H 3.835147 4.932789 3.292717 4.173577 2.178878 14 H 3.466505 4.496805 3.254733 4.211938 2.166663 15 C 3.042529 3.857463 2.909692 3.662667 3.097729 16 C 2.700324 3.368515 2.156285 2.556631 2.729657 17 H 3.888066 4.809390 3.608904 4.397640 3.347399 18 C 3.391727 3.893406 3.763063 4.457215 4.320183 19 H 3.369697 4.045114 2.389968 2.481346 2.664224 20 C 2.885780 3.073632 2.826743 2.957213 3.898404 21 O 3.307885 3.449193 3.712837 4.112024 4.680274 22 O 4.260837 4.694693 4.833821 5.598314 5.304673 23 O 3.459425 3.303635 3.368316 3.110395 4.624546 6 7 8 9 10 6 H 0.000000 7 H 1.802940 0.000000 8 C 3.835629 3.464520 0.000000 9 H 4.933336 4.494587 1.100333 0.000000 10 C 3.293476 3.253433 1.393114 2.171711 0.000000 11 H 4.174381 4.210840 2.165770 2.505460 1.102514 12 C 2.178778 2.166708 2.496613 3.474799 1.490299 13 H 2.291797 2.900512 3.392914 4.310924 2.152398 14 H 2.899145 2.250986 2.979061 3.817175 2.118875 15 C 3.269853 4.193437 2.700946 3.369300 2.157630 16 C 2.731915 3.796517 3.042624 3.857821 2.910290 17 H 3.347010 4.418667 3.369588 4.045169 2.390474 18 C 4.652863 5.346847 2.886415 3.074673 2.827931 19 H 2.239788 3.667702 3.888553 4.810038 3.609737 20 C 4.053389 4.843883 3.392117 3.894153 3.763880 21 O 4.993050 5.650723 3.308461 3.450245 3.713834 22 O 5.706014 6.286149 3.460035 3.304687 3.369432 23 O 4.731877 5.434185 4.261192 4.695430 4.834520 11 12 13 14 15 11 H 0.000000 12 C 2.210119 0.000000 13 H 2.495220 1.121940 0.000000 14 H 2.596134 1.126065 1.802727 0.000000 15 C 2.557900 2.729880 2.730521 3.797019 0.000000 16 C 3.663268 3.097354 3.268094 4.193368 1.407907 17 H 2.481961 2.663743 2.237862 3.666921 1.092803 18 C 2.958574 3.898565 4.052064 4.844795 1.489126 19 H 4.398363 3.347356 3.345504 4.418556 2.234661 20 C 4.458069 4.320111 4.651360 5.347499 2.328734 21 O 4.113130 4.680359 4.991645 5.651744 2.360808 22 O 3.111847 4.624813 4.730801 5.435296 2.502853 23 O 5.599071 5.304562 5.704535 6.286837 3.536808 16 17 18 19 20 16 C 0.000000 17 H 2.234771 0.000000 18 C 2.328703 2.251551 0.000000 19 H 1.092875 2.698799 3.348576 0.000000 20 C 1.489237 3.348782 2.276619 2.251564 0.000000 21 O 2.360845 3.345406 1.408214 3.345274 1.408182 22 O 3.536776 2.932681 1.220084 4.535362 3.403794 23 O 2.502958 4.535583 3.403814 2.932737 1.220085 21 22 23 21 O 0.000000 22 O 2.232870 0.000000 23 O 2.232866 4.435207 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 -0.839620 -0.697443 1.433161 2 1 0 -0.339368 -1.254184 2.239686 3 6 0 -1.299945 -1.355109 0.294384 4 1 0 -1.151933 -2.442572 0.188803 5 6 0 -2.404630 -0.761408 -0.510861 6 1 0 -2.366353 -1.146413 -1.563932 7 1 0 -3.374286 -1.125817 -0.069196 8 6 0 -0.840279 0.697421 1.433304 9 1 0 -0.340591 1.254407 2.240034 10 6 0 -1.301173 1.355000 0.294913 11 1 0 -1.153608 2.442494 0.189477 12 6 0 -2.404810 0.760800 -0.511253 13 1 0 -2.364935 1.145383 -1.564465 14 1 0 -3.375399 1.125167 -0.071690 15 6 0 0.275417 0.704015 -1.026430 16 6 0 0.275316 -0.703892 -1.026234 17 1 0 -0.148826 1.349498 -1.799468 18 6 0 1.466277 1.138427 -0.245000 19 1 0 -0.148278 -1.349301 -1.799792 20 6 0 1.466394 -1.138192 -0.244862 21 8 0 2.155799 0.000161 0.215411 22 8 0 1.947355 2.217750 0.058698 23 8 0 1.947583 -2.217457 0.058868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2610431 0.8591276 0.6516595 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.8515276328 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=899243. SCF Done: E(RAM1) = -0.514771670686E-01 A.U. after 12 cycles Convg = 0.9771D-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 0.000528398 -0.000360351 0.001312254 2 1 0.000002321 -0.000112377 0.000290957 3 6 0.001441376 0.000529734 -0.000093025 4 1 -0.000057842 0.000060719 0.000104168 5 6 -0.000046104 -0.000346755 0.000321198 6 1 0.000131644 0.000053927 -0.000025104 7 1 0.000503747 -0.000075535 -0.000161402 8 6 -0.001460515 -0.000019891 0.000285329 9 1 -0.000272946 -0.000057592 0.000133025 10 6 -0.000453162 0.000907761 -0.001266348 11 1 -0.000063766 0.000072246 0.000092076 12 6 -0.000281800 -0.000253393 0.000115980 13 1 -0.000003479 0.000069150 -0.000118399 14 1 -0.000156040 0.000036875 -0.000481994 15 6 -0.001632764 -0.000788709 -0.000997450 16 6 0.001437534 -0.001262369 0.000729469 17 1 0.000181886 0.000592140 -0.000112782 18 6 -0.000131523 -0.000118509 -0.000509048 19 1 0.000149494 0.000577648 -0.000110754 20 6 0.000442911 -0.000229084 -0.000177392 21 8 0.000010559 0.000059871 0.000007345 22 8 -0.001299277 0.000549240 -0.000335183 23 8 0.001029346 0.000115254 0.000997082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001632764 RMS 0.000596164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001938700 RMS 0.000242724 Search for a saddle point. Step number 6 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02416 0.00230 0.00770 0.00895 0.01233 Eigenvalues --- 0.01382 0.01732 0.01812 0.01947 0.02320 Eigenvalues --- 0.02380 0.02627 0.03090 0.03323 0.03430 Eigenvalues --- 0.03581 0.03679 0.03904 0.04117 0.04313 Eigenvalues --- 0.04444 0.04854 0.04869 0.05320 0.05768 Eigenvalues --- 0.06421 0.06711 0.07062 0.07340 0.07816 Eigenvalues --- 0.08044 0.08509 0.08937 0.09043 0.10558 Eigenvalues --- 0.12077 0.12530 0.12678 0.14719 0.15329 Eigenvalues --- 0.15936 0.17153 0.17407 0.22331 0.22480 Eigenvalues --- 0.24928 0.25114 0.25574 0.26282 0.27184 Eigenvalues --- 0.27344 0.30566 0.30913 0.30925 0.31122 Eigenvalues --- 0.33585 0.33591 0.35784 0.37234 0.40671 Eigenvalues --- 0.46833 0.95319 0.96867 Eigenvectors required to have negative eigenvalues: R7 R22 R25 R10 R9 1 0.31406 0.31325 0.21812 0.21718 0.18614 R24 R8 R23 R19 R4 1 0.18442 0.15088 0.14988 0.13064 0.13052 RFO step: Lambda0=1.381859031D-05 Lambda=-1.19343223D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00423631 RMS(Int)= 0.00005211 Iteration 2 RMS(Cart)= 0.00003281 RMS(Int)= 0.00003002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07930 0.00029 0.00000 0.00187 0.00187 2.08117 R2 2.63292 0.00079 0.00000 0.00189 0.00189 2.63481 R3 2.63591 0.00181 0.00000 0.01263 0.01263 2.64854 R4 5.10287 0.00035 0.00000 -0.00692 -0.00694 5.09593 R5 2.08353 -0.00003 0.00000 0.00016 0.00015 2.08368 R6 2.81641 0.00038 0.00000 0.00220 0.00221 2.81862 R7 4.07479 -0.00013 0.00000 0.00006 0.00007 4.07486 R8 4.51638 0.00000 0.00000 -0.00912 -0.00912 4.50726 R9 5.34177 -0.00007 0.00000 -0.00472 -0.00472 5.33705 R10 4.83133 -0.00002 0.00000 0.00054 0.00057 4.83190 R11 2.12008 0.00000 0.00000 0.00197 0.00197 2.12205 R12 2.12802 0.00016 0.00000 0.00070 0.00070 2.12872 R13 2.87656 0.00139 0.00000 0.00515 0.00518 2.88174 R14 5.15830 -0.00001 0.00000 -0.00605 -0.00605 5.15226 R15 5.03465 0.00011 0.00000 -0.01295 -0.01295 5.02170 R16 5.16257 0.00000 0.00000 -0.01911 -0.01911 5.14346 R17 2.07933 0.00029 0.00000 0.00188 0.00188 2.08121 R18 2.63260 0.00085 0.00000 0.00239 0.00238 2.63499 R19 5.10405 0.00036 0.00000 -0.00976 -0.00978 5.09427 R20 2.08345 -0.00001 0.00000 0.00026 0.00025 2.08370 R21 2.81626 0.00039 0.00000 0.00249 0.00248 2.81874 R22 4.07733 -0.00014 0.00000 -0.00673 -0.00673 4.07060 R23 4.51734 -0.00001 0.00000 -0.01302 -0.01302 4.50432 R24 5.34401 -0.00007 0.00000 -0.00956 -0.00957 5.33445 R25 4.83373 -0.00002 0.00000 -0.00587 -0.00586 4.82787 R26 2.12016 0.00000 0.00000 0.00187 0.00187 2.12202 R27 2.12795 0.00017 0.00000 0.00076 0.00076 2.12871 R28 5.15873 -0.00001 0.00000 -0.00851 -0.00852 5.15021 R29 5.03374 0.00011 0.00000 -0.01352 -0.01352 5.02022 R30 5.15994 0.00000 0.00000 -0.01888 -0.01888 5.14105 R31 2.66056 0.00194 0.00000 0.00551 0.00548 2.66604 R32 2.06510 0.00014 0.00000 0.00019 0.00020 2.06530 R33 2.81404 0.00011 0.00000 0.00145 0.00145 2.81549 R34 2.06523 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-2.69125 0.00004 0.00000 -0.00724 -0.00724 -2.69849 D187 0.44378 0.00006 0.00000 -0.01432 -0.01432 0.42946 D188 -1.51793 0.00012 0.00000 0.00223 0.00222 -1.51570 D189 1.63015 0.00010 0.00000 0.00865 0.00865 1.63880 D190 -2.35613 0.00001 0.00000 0.00067 0.00067 -2.35546 D191 0.79196 -0.00001 0.00000 0.00709 0.00709 0.79905 D192 -1.88391 0.00002 0.00000 0.00149 0.00147 -1.88245 D193 1.26417 0.00000 0.00000 0.00791 0.00790 1.27206 D194 -2.42258 -0.00007 0.00000 0.00028 0.00026 -2.42231 D195 0.72550 -0.00009 0.00000 0.00670 0.00669 0.73220 D196 0.00520 0.00008 0.00000 0.00154 0.00154 0.00674 D197 -3.12991 0.00006 0.00000 0.00797 0.00797 -3.12194 D198 2.69034 -0.00004 0.00000 0.00832 0.00832 2.69866 D199 -0.44476 -0.00006 0.00000 0.01475 0.01475 -0.43002 D200 0.92689 -0.00002 0.00000 0.00306 0.00307 0.92996 D201 0.00808 0.00014 0.00000 0.00374 0.00375 0.01183 D202 -3.12832 0.00012 0.00000 0.00935 0.00937 -3.11895 D203 -0.92678 0.00002 0.00000 -0.00368 -0.00369 -0.93046 D204 -0.00822 -0.00014 0.00000 -0.00329 -0.00330 -0.01151 D205 3.12824 -0.00012 0.00000 -0.00838 -0.00840 3.11985 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.033079 0.001800 NO RMS Displacement 0.004244 0.001200 NO Predicted change in Energy=-5.460538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009019 -0.010465 0.004167 2 1 0 -0.003432 -0.039732 1.105069 3 6 0 1.184240 0.023126 -0.716270 4 1 0 2.150467 0.031260 -0.185097 5 6 0 1.214593 -0.454909 -2.128812 6 1 0 2.068102 0.025567 -2.678049 7 1 0 1.438081 -1.558863 -2.112467 8 6 0 -1.207050 0.210892 -0.688696 9 1 0 -2.148034 0.356192 -0.135198 10 6 0 -1.139575 0.452858 -2.060257 11 1 0 -2.032471 0.803242 -2.604127 12 6 0 -0.088874 -0.213873 -2.882698 13 1 0 0.111437 0.387339 -3.809728 14 1 0 -0.503874 -1.200012 -3.235159 15 6 0 -0.105924 2.337932 -1.925791 16 6 0 1.100253 2.116054 -1.228451 17 1 0 -0.218953 2.436550 -3.008357 18 6 0 -1.017644 3.065853 -0.999138 19 1 0 2.093938 2.010591 -1.670906 20 6 0 0.933826 2.706148 0.129329 21 8 0 -0.358475 3.260464 0.231743 22 8 0 -2.150117 3.514910 -1.083929 23 8 0 1.648578 2.813934 1.113615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101305 0.000000 3 C 1.394283 2.175268 0.000000 4 H 2.168166 2.511742 1.102636 0.000000 5 C 2.498871 3.480509 1.491547 2.211390 0.000000 6 H 3.392641 4.313641 2.151696 2.494319 1.122940 7 H 2.995292 3.839044 2.125204 2.598218 1.126467 8 C 1.401547 2.174650 2.398808 3.399823 2.895096 9 H 2.174682 2.508852 3.398915 4.311053 3.992448 10 C 2.398890 3.398935 2.718655 3.810294 2.524054 11 H 3.399952 4.311119 3.810487 4.893325 3.514584 12 C 2.895124 3.992482 2.523964 3.514511 1.524949 13 H 3.836477 4.934655 3.294395 4.174013 2.179866 14 H 3.486135 4.520428 3.269648 4.226633 2.175388 15 C 3.041233 3.853558 2.913038 3.666340 3.095956 16 C 2.696649 3.363161 2.156323 2.556932 2.726458 17 H 3.886805 4.806110 3.612094 4.401177 3.345024 18 C 3.389347 3.885997 3.766495 4.461876 4.319121 19 H 3.363475 4.038418 2.385141 2.475596 2.657370 20 C 2.878300 3.061108 2.824243 2.955352 3.894908 21 O 3.297406 3.432208 3.709320 4.110512 4.674480 22 O 4.265738 4.694194 4.842072 5.607026 5.307779 23 O 3.457706 3.297366 3.369376 3.111563 4.624609 6 7 8 9 10 6 H 0.000000 7 H 1.796448 0.000000 8 C 3.836468 3.486527 0.000000 9 H 4.934694 4.520757 1.101328 0.000000 10 C 3.294455 3.270177 1.394375 2.175359 0.000000 11 H 4.174319 4.226820 2.168197 2.511737 1.102646 12 C 2.179852 2.175741 2.498877 3.480498 1.491613 13 H 2.289129 2.903168 3.392696 4.313740 2.151737 14 H 2.903011 2.271652 2.994926 3.838592 2.125203 15 C 3.261796 4.195690 2.695771 3.362102 2.154070 16 C 2.721802 3.794816 3.040498 3.852750 2.911177 17 H 3.339545 4.417206 3.363141 4.037856 2.383583 18 C 4.645848 5.353324 2.878029 3.060463 2.822868 19 H 2.226056 3.655971 3.885894 4.805181 3.610226 20 C 4.043943 4.844610 3.388041 3.884602 3.764386 21 O 4.981940 5.652331 3.296540 3.431029 3.707564 22 O 5.701763 6.298907 3.458630 3.298120 3.369062 23 O 4.725220 5.438131 4.263656 4.691939 4.839622 11 12 13 14 15 11 H 0.000000 12 C 2.211266 0.000000 13 H 2.494553 1.122927 0.000000 14 H 2.597660 1.126466 1.796781 0.000000 15 C 2.554798 2.725374 2.720528 3.793396 0.000000 16 C 3.664686 3.095014 3.260246 4.194806 1.410807 17 H 2.473852 2.656586 2.224998 3.654751 1.092908 18 C 2.953857 3.894484 4.043349 4.843692 1.489895 19 H 4.399528 3.343852 3.337636 4.416275 2.238641 20 C 4.460018 4.317956 4.644284 5.352088 2.332421 21 O 4.108815 4.673697 4.980879 5.651230 2.360043 22 O 3.110946 4.624729 4.725072 5.437683 2.504543 23 O 5.604874 5.306304 5.700041 6.297352 3.541588 16 17 18 19 20 16 C 0.000000 17 H 2.238546 0.000000 18 C 2.332421 2.251863 0.000000 19 H 1.092840 2.705491 3.353623 0.000000 20 C 1.489791 3.353603 2.282775 2.251778 0.000000 21 O 2.360028 3.346124 1.409768 3.346130 1.409893 22 O 3.541552 2.931838 1.221203 4.540872 3.411275 23 O 2.504589 4.541006 3.411147 2.932108 1.221190 21 22 23 21 O 0.000000 22 O 2.237345 0.000000 23 O 2.237264 4.444170 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 0.833592 0.701174 1.434300 2 1 0 0.324315 1.255533 2.238164 3 6 0 1.301132 1.358958 0.297308 4 1 0 1.154300 2.446322 0.188287 5 6 0 2.405256 0.760736 -0.507524 6 1 0 2.361257 1.142731 -1.562578 7 1 0 3.379841 1.133236 -0.082840 8 6 0 0.832068 -0.700372 1.434594 9 1 0 0.321855 -1.253318 2.238868 10 6 0 1.297880 -1.359695 0.297670 11 1 0 1.149692 -2.447001 0.189813 12 6 0 2.403448 -0.764212 -0.507333 13 1 0 2.358590 -1.146397 -1.562268 14 1 0 3.377135 -1.138414 -0.082091 15 6 0 -0.271707 -0.705958 -1.024843 16 6 0 -0.270910 0.704849 -1.025776 17 1 0 0.155479 -1.353948 -1.794304 18 6 0 -1.463846 -1.140698 -0.244079 19 1 0 0.157306 1.351542 -1.795657 20 6 0 -1.462044 1.142076 -0.245066 21 8 0 -2.149882 0.001354 0.216919 22 8 0 -1.949996 -2.220976 0.052563 23 8 0 -1.946243 2.223193 0.051655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569568 0.8607670 0.6513515 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.7202510464 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=899243. SCF Done: E(RAM1) = -0.514006568546E-01 A.U. after 18 cycles Convg = 0.7305D-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 -0.003825804 0.000862292 -0.002826960 2 1 0.000101824 -0.000273570 -0.000687975 3 6 -0.001687333 -0.000310953 -0.000424205 4 1 -0.000315050 -0.000108303 0.000122949 5 6 -0.000687863 0.000235004 -0.000468772 6 1 -0.000300558 0.000253535 -0.000001563 7 1 -0.000911841 0.000279046 0.000319621 8 6 0.004353269 -0.000686633 0.001933291 9 1 0.000476048 -0.000338256 -0.000489918 10 6 0.001003902 -0.000907156 0.001149101 11 1 -0.000007131 -0.000166039 0.000315453 12 6 0.000790682 -0.000128759 0.000424888 13 1 0.000202346 0.000130658 0.000285909 14 1 0.000209136 0.000091522 0.000932742 15 6 0.000571989 -0.000686054 0.001086248 16 6 -0.001346413 -0.000369292 0.000029128 17 1 0.000582645 0.000915163 0.000026004 18 6 0.000852525 0.000502306 0.000067050 19 1 -0.000045106 0.000982908 -0.000339426 20 6 -0.000370681 0.000676688 -0.000612028 21 8 0.000048496 -0.000076852 -0.000098860 22 8 0.001567944 -0.000714928 0.000458207 23 8 -0.001263026 -0.000162327 -0.001200883 ------------------------------------------------------------------- Cartesian Forces: Max 0.004353269 RMS 0.001024354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004904531 RMS 0.000428329 Search for a saddle point. Step number 7 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02671 -0.00091 0.00765 0.00886 0.00920 Eigenvalues --- 0.01386 0.01484 0.01814 0.01931 0.02311 Eigenvalues --- 0.02387 0.02480 0.03097 0.03261 0.03451 Eigenvalues --- 0.03576 0.03672 0.03911 0.04112 0.04294 Eigenvalues --- 0.04441 0.04844 0.04861 0.05276 0.05765 Eigenvalues --- 0.06433 0.06709 0.07077 0.07342 0.07827 Eigenvalues --- 0.08051 0.08523 0.09118 0.09201 0.10712 Eigenvalues --- 0.12092 0.12600 0.12669 0.14654 0.15329 Eigenvalues --- 0.15906 0.17176 0.17432 0.22330 0.22443 Eigenvalues --- 0.24970 0.25153 0.25573 0.26279 0.27198 Eigenvalues --- 0.27373 0.30675 0.30913 0.30938 0.31140 Eigenvalues --- 0.33590 0.33591 0.36039 0.37348 0.40700 Eigenvalues --- 0.47836 0.95319 0.97131 Eigenvectors required to have negative eigenvalues: R7 R22 R25 R10 R9 1 0.30308 0.30303 0.21309 0.21232 0.17488 R24 D174 R8 R23 D168 1 0.17358 -0.12534 0.12488 0.12461 0.12460 RFO step: Lambda0=1.208953683D-08 Lambda=-1.00859107D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01434640 RMS(Int)= 0.00284774 Iteration 2 RMS(Cart)= 0.00091352 RMS(Int)= 0.00065882 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00065878 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08117 -0.00068 0.00000 -0.00684 -0.00684 2.07432 R2 2.63481 -0.00067 0.00000 -0.00839 -0.00836 2.62646 R3 2.64854 -0.00490 0.00000 -0.04646 -0.04654 2.60200 R4 5.09593 -0.00014 0.00000 0.02149 0.02103 5.11696 R5 2.08368 0.00002 0.00000 -0.00181 -0.00190 2.08178 R6 2.81862 -0.00095 0.00000 -0.01554 -0.01534 2.80328 R7 4.07486 0.00000 0.00000 0.00453 0.00467 4.07953 R8 4.50726 0.00028 0.00000 0.06488 0.06470 4.57196 R9 5.33705 0.00000 0.00000 0.00940 0.00940 5.34645 R10 4.83190 -0.00022 0.00000 -0.00679 -0.00610 4.82580 R11 2.12205 0.00011 0.00000 0.00546 0.00558 2.12763 R12 2.12872 -0.00045 0.00000 -0.00724 -0.00724 2.12147 R13 2.88174 -0.00300 0.00000 -0.03594 -0.03513 2.84661 R14 5.15226 -0.00016 0.00000 -0.02271 -0.02264 5.12962 R15 5.02170 0.00014 0.00000 0.03036 0.03030 5.05200 R16 5.14346 -0.00019 0.00000 -0.09985 -0.10000 5.04346 R17 2.08121 -0.00070 0.00000 -0.00713 -0.00713 2.07408 R18 2.63499 -0.00067 0.00000 -0.00629 -0.00614 2.62885 R19 5.09427 -0.00013 0.00000 0.00604 0.00580 5.10007 R20 2.08370 0.00002 0.00000 -0.00130 -0.00138 2.08232 R21 2.81874 -0.00095 0.00000 -0.01397 -0.01403 2.80471 R22 4.07060 0.00002 0.00000 -0.03458 -0.03454 4.03606 R23 4.50432 0.00030 0.00000 0.04186 0.04177 4.54609 R24 5.33445 0.00002 0.00000 -0.01815 -0.01822 5.31623 R25 4.82787 -0.00019 0.00000 -0.04254 -0.04239 4.78548 R26 2.12202 0.00010 0.00000 0.00513 0.00529 2.12732 R27 2.12871 -0.00045 0.00000 -0.00713 -0.00713 2.12158 R28 5.15021 -0.00015 0.00000 -0.03608 -0.03622 5.11399 R29 5.02022 0.00015 0.00000 0.02743 0.02756 5.04778 R30 5.14105 -0.00017 0.00000 -0.09735 -0.09753 5.04353 R31 2.66604 -0.00261 0.00000 -0.00247 -0.00307 2.66297 R32 2.06530 -0.00019 0.00000 -0.00097 -0.00076 2.06453 R33 2.81549 -0.00062 0.00000 -0.00194 -0.00191 2.81358 R34 2.06517 -0.00018 0.00000 -0.00242 -0.00222 2.06295 R35 2.81530 -0.00062 0.00000 -0.00431 -0.00427 2.81103 R36 2.66408 -0.00159 0.00000 -0.00633 -0.00647 2.65760 R37 2.30774 -0.00175 0.00000 -0.00295 -0.00295 2.30479 R38 2.66431 -0.00160 0.00000 -0.00487 -0.00497 2.65935 R39 2.30771 -0.00172 0.00000 -0.00282 -0.00282 2.30490 A1 2.10926 -0.00008 0.00000 0.01047 0.01042 2.11968 A2 2.09753 -0.00009 0.00000 -0.01084 -0.01078 2.08674 A3 2.06666 -0.00008 0.00000 0.01088 0.01092 2.07758 A4 2.06270 0.00020 0.00000 0.00038 0.00039 2.06310 A5 1.57190 0.00023 0.00000 -0.00044 -0.00054 1.57137 A6 2.09579 0.00006 0.00000 -0.00234 -0.00239 2.09340 A7 2.09328 -0.00006 0.00000 -0.00041 -0.00014 2.09314 A8 2.15711 0.00006 0.00000 0.00376 0.00341 2.16053 A9 1.36157 0.00024 0.00000 0.01137 0.01122 1.37279 A10 2.02722 -0.00007 0.00000 0.00355 0.00333 2.03056 A11 1.42270 -0.00003 0.00000 0.00206 0.00243 1.42513 A12 1.49719 -0.00006 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0.00000 -0.00540 -0.00538 -0.01297 D185 3.12036 0.00013 0.00000 -0.02719 -0.02716 3.09320 D186 -2.69849 0.00024 0.00000 0.04124 0.04140 -2.65709 D187 0.42946 0.00024 0.00000 0.01945 0.01962 0.44908 D188 -1.51570 0.00001 0.00000 0.00156 0.00160 -1.51411 D189 1.63880 0.00001 0.00000 0.02149 0.02153 1.66033 D190 -2.35546 0.00009 0.00000 0.00558 0.00564 -2.34982 D191 0.79905 0.00009 0.00000 0.02551 0.02557 0.82462 D192 -1.88245 0.00004 0.00000 0.00574 0.00540 -1.87704 D193 1.27206 0.00004 0.00000 0.02566 0.02534 1.29740 D194 -2.42231 0.00004 0.00000 -0.00140 -0.00153 -2.42385 D195 0.73220 0.00004 0.00000 0.01853 0.01840 0.75060 D196 0.00674 -0.00013 0.00000 -0.00154 -0.00146 0.00528 D197 -3.12194 -0.00012 0.00000 0.01839 0.01847 -3.10347 D198 2.69866 -0.00024 0.00000 -0.03565 -0.03568 2.66298 D199 -0.43002 -0.00024 0.00000 -0.01572 -0.01575 -0.44576 D200 0.92996 -0.00009 0.00000 -0.00037 -0.00035 0.92961 D201 0.01183 -0.00021 0.00000 0.00437 0.00439 0.01622 D202 -3.11895 -0.00021 0.00000 0.02166 0.02170 -3.09726 D203 -0.93046 0.00009 0.00000 -0.00329 -0.00331 -0.93377 D204 -0.01151 0.00021 0.00000 -0.00180 -0.00185 -0.01337 D205 3.11985 0.00021 0.00000 -0.01759 -0.01764 3.10221 Item Value Threshold Converged? Maximum Force 0.004905 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.091313 0.001800 NO RMS Displacement 0.015037 0.001200 NO Predicted change in Energy=-5.686821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025410 -0.024737 0.007323 2 1 0 -0.032236 -0.058652 1.104462 3 6 0 1.164707 0.010275 -0.709692 4 1 0 2.128241 0.020459 -0.175759 5 6 0 1.196057 -0.462664 -2.115364 6 1 0 2.032435 0.052947 -2.665140 7 1 0 1.486402 -1.546530 -2.150646 8 6 0 -1.201736 0.198093 -0.672762 9 1 0 -2.134414 0.337540 -0.111250 10 6 0 -1.132006 0.449349 -2.039233 11 1 0 -2.026313 0.799687 -2.579318 12 6 0 -0.091963 -0.221606 -2.858345 13 1 0 0.128115 0.401068 -3.769994 14 1 0 -0.498979 -1.178680 -3.281173 15 6 0 -0.108229 2.320644 -1.930838 16 6 0 1.097626 2.103146 -1.234840 17 1 0 -0.201402 2.442867 -3.012477 18 6 0 -1.009444 3.063710 -1.007560 19 1 0 2.087272 2.021377 -1.688325 20 6 0 0.932043 2.706729 0.114611 21 8 0 -0.354394 3.267389 0.220131 22 8 0 -2.129818 3.536239 -1.102472 23 8 0 1.653520 2.836405 1.089454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097684 0.000000 3 C 1.389862 2.174530 0.000000 4 H 2.161891 2.512546 1.101629 0.000000 5 C 2.487883 3.469756 1.483431 2.205548 0.000000 6 H 3.373843 4.299444 2.139754 2.491436 1.125894 7 H 3.042739 3.887900 2.145571 2.601459 1.122635 8 C 1.376921 2.142935 2.374172 3.371545 2.875259 9 H 2.143176 2.460503 3.368892 4.274919 3.968480 10 C 2.374385 3.369032 2.689862 3.779642 2.501488 11 H 3.372536 4.275900 3.781704 4.862573 3.491769 12 C 2.873193 3.966605 2.499939 3.490583 1.506362 13 H 3.804341 4.898712 3.254641 4.130847 2.150426 14 H 3.517110 4.550396 3.285419 4.240733 2.178287 15 C 3.043705 3.857443 2.906780 3.656905 3.079288 16 C 2.707779 3.379689 2.158794 2.553705 2.714479 17 H 3.903746 4.820311 3.617537 4.397984 3.346612 18 C 3.396588 3.894190 3.760202 4.449532 4.304274 19 H 3.394883 4.076579 2.419376 2.508627 2.673404 20 C 2.896400 3.091435 2.829218 2.954869 3.884269 21 O 3.315360 3.456642 3.712282 4.106430 4.666019 22 O 4.282607 4.711013 4.841548 5.599158 5.298926 23 O 3.489405 3.350128 3.385688 3.123409 4.622120 6 7 8 9 10 6 H 0.000000 7 H 1.766687 0.000000 8 C 3.801382 3.529014 0.000000 9 H 4.895506 4.562802 1.097556 0.000000 10 C 3.250013 3.294239 1.391127 2.175877 0.000000 11 H 4.127763 4.245900 2.162591 2.513289 1.101914 12 C 2.150762 2.178876 2.486869 3.468541 1.484188 13 H 2.228974 2.874086 3.376767 4.302265 2.141442 14 H 2.881745 2.314118 3.032026 3.875820 2.143273 15 C 3.203762 4.188818 2.698839 3.368832 2.135793 16 C 2.668884 3.782854 3.038457 3.850442 2.890216 17 H 3.289739 4.416641 3.393221 4.072598 2.405690 18 C 4.589694 5.365650 2.891509 3.082358 2.813228 19 H 2.198157 3.647567 3.895293 4.810936 3.599744 20 C 3.997554 4.850661 3.386181 3.881654 3.741004 21 O 4.935016 5.673000 3.306936 3.444170 3.694693 22 O 5.647973 6.325366 3.491304 3.348764 3.376690 23 O 4.689157 5.453100 4.268323 4.694088 4.821398 11 12 13 14 15 11 H 0.000000 12 C 2.205132 0.000000 13 H 2.493626 1.125727 0.000000 14 H 2.596014 1.122692 1.768558 0.000000 15 C 2.532367 2.706209 2.668919 3.771122 0.000000 16 C 3.642200 3.074957 3.203752 4.184137 1.409185 17 H 2.493585 2.671169 2.202579 3.643672 1.092504 18 C 2.937727 3.880782 4.001843 4.840223 1.488884 19 H 4.382691 3.339009 3.285885 4.412054 2.229035 20 C 4.432374 4.296766 4.588304 5.354958 2.327035 21 O 4.089227 4.660361 4.936569 5.661057 2.362962 22 O 3.111350 4.621399 4.695022 5.443972 2.500136 23 O 5.581154 5.289921 5.645526 6.313204 3.534393 16 17 18 19 20 16 C 0.000000 17 H 2.227751 0.000000 18 C 2.326818 2.249016 0.000000 19 H 1.091666 2.677510 3.337596 0.000000 20 C 1.487531 3.336616 2.270700 2.248297 0.000000 21 O 2.362364 3.339611 1.406343 3.340132 1.407265 22 O 3.533789 2.926153 1.219643 4.519056 3.397701 23 O 2.499807 4.519010 3.397133 2.927195 1.219698 21 22 23 21 O 0.000000 22 O 2.230177 0.000000 23 O 2.230065 4.428086 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 0.861304 0.690586 1.440519 2 1 0 0.368601 1.237314 2.254917 3 6 0 1.315203 1.342546 0.300064 4 1 0 1.168854 2.429137 0.192869 5 6 0 2.399237 0.740841 -0.514423 6 1 0 2.312105 1.100547 -1.577746 7 1 0 3.395661 1.137723 -0.182860 8 6 0 0.848354 -0.686274 1.441394 9 1 0 0.347388 -1.223097 2.257165 10 6 0 1.287237 -1.347170 0.298663 11 1 0 1.130661 -2.433283 0.198389 12 6 0 2.386813 -0.765465 -0.510884 13 1 0 2.303979 -1.128408 -1.573275 14 1 0 3.372759 -1.176213 -0.165006 15 6 0 -0.271596 -0.707982 -1.014003 16 6 0 -0.267292 0.701180 -1.020827 17 1 0 0.124710 -1.345860 -1.807488 18 6 0 -1.466769 -1.130417 -0.233051 19 1 0 0.138941 1.331603 -1.814095 20 6 0 -1.454666 1.140241 -0.239727 21 8 0 -2.148706 0.009376 0.229155 22 8 0 -1.968699 -2.206068 0.047250 23 8 0 -1.943920 2.221943 0.039943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2663892 0.8597656 0.6542773 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.4362052328 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=899243. SCF Done: E(RAM1) = -0.496316553293E-01 A.U. after 14 cycles Convg = 0.5308D-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 0.008147089 -0.002950695 0.013480974 2 1 0.002197454 -0.000903815 0.003142082 3 6 0.010497477 0.003744035 0.001032825 4 1 0.000871147 -0.000339674 0.000539038 5 6 0.013467314 -0.000160989 -0.004289068 6 1 0.001466150 0.001273688 0.000299838 7 1 -0.003675541 -0.002967054 0.003378432 8 6 -0.015881006 0.001574932 -0.000727616 9 1 -0.003935191 0.000269432 -0.000407848 10 6 -0.005064141 0.005924229 -0.007646653 11 1 -0.001001354 -0.000034287 -0.000446725 12 6 -0.002855498 0.002260627 -0.013637864 13 1 -0.000668618 0.001603173 -0.000861494 14 1 -0.001792359 -0.003198194 0.004109034 15 6 -0.005325470 -0.003265463 -0.001720214 16 6 0.003068176 -0.005442029 0.003562619 17 1 -0.000717057 0.000321420 -0.000814665 18 6 -0.001137188 0.002380804 -0.002182716 19 1 0.001219829 -0.000214534 0.000168917 20 6 0.002928855 0.001523574 0.000319518 21 8 -0.000210782 -0.000851695 0.000231265 22 8 -0.003353914 0.000149223 -0.000185695 23 8 0.001754628 -0.000696708 0.002656017 ------------------------------------------------------------------- Cartesian Forces: Max 0.015881006 RMS 0.004509062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018873878 RMS 0.001699804 Search for a saddle point. Step number 8 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02714 0.00096 0.00719 0.00900 0.00932 Eigenvalues --- 0.01392 0.01500 0.01798 0.01929 0.02280 Eigenvalues --- 0.02369 0.02482 0.03076 0.03273 0.03460 Eigenvalues --- 0.03597 0.03704 0.03982 0.04115 0.04297 Eigenvalues --- 0.04427 0.04831 0.04843 0.05253 0.05738 Eigenvalues --- 0.06348 0.06669 0.07082 0.07303 0.07774 Eigenvalues --- 0.08004 0.08472 0.09294 0.10339 0.11390 Eigenvalues --- 0.12207 0.12558 0.12746 0.14513 0.15215 Eigenvalues --- 0.15778 0.17137 0.17399 0.22154 0.22270 Eigenvalues --- 0.24862 0.25129 0.25520 0.26249 0.26973 Eigenvalues --- 0.27252 0.30757 0.30913 0.30958 0.31073 Eigenvalues --- 0.33591 0.33593 0.36237 0.37625 0.40644 Eigenvalues --- 0.48223 0.95319 0.97156 Eigenvectors required to have negative eigenvalues: R22 R7 R25 R10 R24 1 0.30617 0.29777 0.21872 0.21047 0.17678 R9 D168 D174 R28 D187 1 0.17247 0.12925 -0.12916 0.12253 -0.12210 RFO step: Lambda0=3.005513811D-04 Lambda=-3.15714736D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00776108 RMS(Int)= 0.00017012 Iteration 2 RMS(Cart)= 0.00009819 RMS(Int)= 0.00011726 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07432 0.00315 0.00000 0.00707 0.00707 2.08139 R2 2.62646 0.00555 0.00000 0.00783 0.00781 2.63427 R3 2.60200 0.01887 0.00000 0.04544 0.04546 2.64746 R4 5.11696 0.00232 0.00000 0.00872 0.00875 5.12571 R5 2.08178 -0.00031 0.00000 0.00078 0.00076 2.08253 R6 2.80328 0.00429 0.00000 0.01241 0.01240 2.81568 R7 4.07953 -0.00032 0.00000 0.01972 0.01981 4.09934 R8 4.57196 -0.00058 0.00000 -0.01418 -0.01421 4.55775 R9 5.34645 -0.00038 0.00000 0.00852 0.00853 5.35498 R10 4.82580 0.00104 0.00000 0.02416 0.02421 4.85002 R11 2.12763 -0.00016 0.00000 -0.00129 -0.00126 2.12638 R12 2.12147 0.00181 0.00000 0.00570 0.00570 2.12717 R13 2.84661 0.01359 0.00000 0.03240 0.03250 2.87911 R14 5.12962 0.00045 0.00000 0.01370 0.01366 5.14328 R15 5.05200 -0.00035 0.00000 -0.01360 -0.01358 5.03842 R16 5.04346 0.00025 0.00000 0.03149 0.03137 5.07483 R17 2.07408 0.00317 0.00000 0.00717 0.00717 2.08125 R18 2.62885 0.00540 0.00000 0.00664 0.00666 2.63551 R19 5.10007 0.00229 0.00000 0.01607 0.01616 5.11623 R20 2.08232 -0.00036 0.00000 0.00052 0.00048 2.08280 R21 2.80471 0.00432 0.00000 0.01193 0.01192 2.81663 R22 4.03606 -0.00017 0.00000 0.03941 0.03950 4.07557 R23 4.54609 -0.00046 0.00000 -0.00199 -0.00199 4.54410 R24 5.31623 -0.00030 0.00000 0.02222 0.02225 5.33848 R25 4.78548 0.00118 0.00000 0.04259 0.04256 4.82804 R26 2.12732 -0.00022 0.00000 -0.00116 -0.00110 2.12621 R27 2.12158 0.00183 0.00000 0.00572 0.00572 2.12730 R28 5.11399 0.00056 0.00000 0.02136 0.02128 5.13528 R29 5.04778 -0.00027 0.00000 -0.01039 -0.01035 5.03743 R30 5.04353 0.00035 0.00000 0.03406 0.03395 5.07747 R31 2.66297 0.01096 0.00000 0.00501 0.00497 2.66794 R32 2.06453 0.00132 0.00000 0.00132 0.00128 2.06582 R33 2.81358 0.00089 0.00000 0.00198 0.00199 2.81557 R34 2.06295 0.00142 0.00000 0.00202 0.00200 2.06495 R35 2.81103 0.00090 0.00000 0.00316 0.00318 2.81421 R36 2.65760 0.00451 0.00000 0.00416 0.00410 2.66170 R37 2.30479 0.00315 0.00000 0.00157 0.00157 2.30636 R38 2.65935 0.00443 0.00000 0.00326 0.00320 2.66255 R39 2.30490 0.00309 0.00000 0.00150 0.00150 2.30639 A1 2.11968 -0.00010 0.00000 -0.01089 -0.01089 2.10879 A2 2.08674 0.00079 0.00000 0.01054 0.01055 2.09729 A3 2.07758 0.00046 0.00000 -0.00521 -0.00519 2.07240 A4 2.06310 -0.00078 0.00000 0.00076 0.00076 2.06385 A5 1.57137 -0.00074 0.00000 -0.00150 -0.00151 1.56985 A6 2.09340 -0.00059 0.00000 0.00068 0.00069 2.09409 A7 2.09314 0.00012 0.00000 0.00141 0.00140 2.09454 A8 2.16053 0.00000 0.00000 -0.00445 -0.00452 2.15601 A9 1.37279 -0.00071 0.00000 -0.00580 -0.00580 1.36699 A10 2.03056 0.00063 0.00000 0.00087 0.00084 2.03140 A11 1.42513 0.00054 0.00000 0.00008 0.00010 1.42523 A12 1.49262 0.00064 0.00000 0.00285 0.00285 1.49547 A13 2.19158 -0.00061 0.00000 -0.00445 -0.00447 2.18711 A14 0.87235 0.00056 0.00000 0.00056 0.00050 0.87285 A15 1.90965 -0.00096 0.00000 0.00124 0.00112 1.91077 A16 1.92096 -0.00031 0.00000 -0.02058 -0.02036 1.90060 A17 1.98044 0.00071 0.00000 0.00323 0.00318 1.98362 A18 1.80768 0.00023 0.00000 0.02118 0.02125 1.82893 A19 1.89764 0.00005 0.00000 0.00963 0.00967 1.90731 A20 0.93333 -0.00036 0.00000 0.00920 0.00921 0.94254 A21 1.93922 0.00021 0.00000 -0.01248 -0.01301 1.92621 A22 2.77113 -0.00011 0.00000 0.00058 -0.00042 2.77071 A23 2.52505 -0.00013 0.00000 0.01929 0.01906 2.54411 A24 1.54852 -0.00020 0.00000 -0.00036 -0.00040 1.54812 A25 1.78763 -0.00008 0.00000 0.00351 0.00346 1.79109 A26 2.08731 0.00079 0.00000 0.01036 0.01034 2.09765 A27 2.06187 -0.00077 0.00000 0.00124 0.00125 2.06311 A28 1.58216 -0.00081 0.00000 -0.00644 -0.00643 1.57574 A29 2.12020 -0.00011 0.00000 -0.01113 -0.01112 2.10908 A30 2.07473 0.00045 0.00000 -0.00420 -0.00413 2.07060 A31 2.09231 -0.00062 0.00000 0.00105 0.00104 2.09335 A32 2.08931 0.00021 0.00000 0.00324 0.00315 2.09245 A33 2.17298 -0.00009 0.00000 -0.01027 -0.01032 2.16266 A34 1.37944 -0.00077 0.00000 -0.00891 -0.00889 1.37055 A35 2.02857 0.00060 0.00000 0.00200 0.00197 2.03054 A36 1.42245 0.00058 0.00000 0.00135 0.00135 1.42380 A37 1.49035 0.00065 0.00000 0.00386 0.00383 1.49418 A38 2.20430 -0.00066 0.00000 -0.01010 -0.01010 2.19420 A39 0.87814 0.00052 0.00000 -0.00216 -0.00224 0.87590 A40 1.98156 0.00062 0.00000 0.00253 0.00254 1.98410 A41 1.89736 0.00006 0.00000 0.00993 0.00994 1.90729 A42 1.93834 0.00030 0.00000 -0.01218 -0.01252 1.92582 A43 1.55722 -0.00032 0.00000 -0.00487 -0.00484 1.55238 A44 1.79581 -0.00021 0.00000 -0.00078 -0.00079 1.79501 A45 1.91122 -0.00094 0.00000 0.00096 0.00082 1.91203 A46 1.91685 -0.00031 0.00000 -0.01997 -0.01974 1.89711 A47 1.81049 0.00020 0.00000 0.02091 0.02074 1.83124 A48 0.93916 -0.00033 0.00000 0.00754 0.00757 0.94673 A49 2.75909 -0.00008 0.00000 0.00503 0.00409 2.76319 A50 2.52139 -0.00007 0.00000 0.02171 0.02138 2.54277 A51 0.85014 0.00052 0.00000 -0.00330 -0.00331 0.84683 A52 0.95621 0.00163 0.00000 0.00073 0.00070 0.95691 A53 1.36071 0.00142 0.00000 -0.00324 -0.00327 1.35744 A54 1.56589 0.00078 0.00000 0.00354 0.00354 1.56943 A55 2.11174 0.00045 0.00000 -0.02037 -0.02034 2.09141 A56 1.42850 -0.00112 0.00000 -0.00592 -0.00595 1.42256 A57 0.89862 0.00053 0.00000 -0.00488 -0.00486 0.89376 A58 1.87551 0.00123 0.00000 0.00365 0.00361 1.87912 A59 0.86659 0.00081 0.00000 -0.00264 -0.00264 0.86395 A60 0.99874 0.00051 0.00000 -0.00728 -0.00724 0.99149 A61 2.32117 0.00098 0.00000 -0.00073 -0.00073 2.32045 A62 1.31715 -0.00034 0.00000 -0.01861 -0.01856 1.29859 A63 1.57087 -0.00023 0.00000 -0.00383 -0.00383 1.56704 A64 1.58994 0.00025 0.00000 0.00210 0.00211 1.59204 A65 2.32541 0.00059 0.00000 -0.00555 -0.00558 2.31983 A66 1.72497 0.00027 0.00000 0.00573 0.00571 1.73068 A67 0.93448 -0.00046 0.00000 -0.01216 -0.01209 0.92239 A68 2.56785 0.00028 0.00000 -0.01109 -0.01106 2.55679 A69 2.18859 -0.00015 0.00000 0.01095 0.01089 2.19948 A70 1.86368 -0.00013 0.00000 0.00207 0.00202 1.86570 A71 2.10191 0.00009 0.00000 -0.00023 -0.00046 2.10145 A72 0.84495 0.00057 0.00000 -0.00090 -0.00092 0.84404 A73 0.95335 0.00163 0.00000 0.00202 0.00201 0.95535 A74 1.35661 0.00145 0.00000 -0.00121 -0.00123 1.35538 A75 1.56376 0.00078 0.00000 0.00442 0.00441 1.56816 A76 2.10329 0.00047 0.00000 -0.01679 -0.01678 2.08652 A77 1.42684 -0.00111 0.00000 -0.00521 -0.00522 1.42162 A78 0.89535 0.00055 0.00000 -0.00313 -0.00313 0.89222 A79 1.87168 0.00125 0.00000 0.00523 0.00520 1.87689 A80 0.86190 0.00084 0.00000 -0.00052 -0.00053 0.86137 A81 0.99369 0.00055 0.00000 -0.00476 -0.00476 0.98894 A82 2.31319 0.00103 0.00000 0.00283 0.00281 2.31599 A83 1.31329 -0.00036 0.00000 -0.01707 -0.01703 1.29626 A84 1.57041 -0.00022 0.00000 -0.00356 -0.00358 1.56684 A85 1.58750 0.00026 0.00000 0.00313 0.00313 1.59064 A86 2.32108 0.00060 0.00000 -0.00359 -0.00362 2.31746 A87 1.72500 0.00026 0.00000 0.00550 0.00549 1.73050 A88 0.93018 -0.00047 0.00000 -0.01066 -0.01061 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-0.01337 -0.00110 0.00000 -0.00373 -0.00372 -0.01709 D205 3.10221 -0.00088 0.00000 0.00894 0.00895 3.11116 Item Value Threshold Converged? Maximum Force 0.018874 0.000450 NO RMS Force 0.001700 0.000300 NO Maximum Displacement 0.041322 0.001800 NO RMS Displacement 0.007748 0.001200 NO Predicted change in Energy=-1.582265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015411 -0.021341 0.012955 2 1 0 -0.010369 -0.053489 1.113898 3 6 0 1.178342 0.009444 -0.706226 4 1 0 2.142580 0.019787 -0.172741 5 6 0 1.208761 -0.459407 -2.120203 6 1 0 2.052375 0.047588 -2.665559 7 1 0 1.472894 -1.553520 -2.135882 8 6 0 -1.212599 0.202774 -0.679323 9 1 0 -2.153752 0.346908 -0.125763 10 6 0 -1.145302 0.446419 -2.050876 11 1 0 -2.039017 0.798072 -2.591608 12 6 0 -0.093863 -0.217650 -2.872501 13 1 0 0.115435 0.401647 -3.788261 14 1 0 -0.504014 -1.188953 -3.266944 15 6 0 -0.105125 2.331973 -1.932315 16 6 0 1.102391 2.112007 -1.234644 17 1 0 -0.211373 2.441647 -3.014780 18 6 0 -1.011825 3.068168 -1.007208 19 1 0 2.095537 2.016224 -1.680208 20 6 0 0.936333 2.709426 0.119343 21 8 0 -0.354870 3.263642 0.223283 22 8 0 -2.139384 3.527039 -1.094416 23 8 0 1.652332 2.826653 1.100772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101425 0.000000 3 C 1.393993 2.174822 0.000000 4 H 2.166356 2.509183 1.102029 0.000000 5 C 2.498171 3.480008 1.489992 2.212295 0.000000 6 H 3.384513 4.306905 2.145780 2.494605 1.125230 7 H 3.029872 3.874433 2.138581 2.603400 1.125652 8 C 1.400976 2.174091 2.398896 3.398137 2.894409 9 H 2.174247 2.508220 3.399069 4.309023 3.991795 10 C 2.398927 3.399085 2.719992 3.810456 2.523280 11 H 3.398553 4.309449 3.811562 4.893097 3.514476 12 C 2.893190 3.990652 2.522464 3.513795 1.523558 13 H 3.826915 4.924849 3.283677 4.162585 2.172371 14 H 3.515649 4.552444 3.289947 4.247305 2.186516 15 C 3.054539 3.870249 2.923136 3.673483 3.090858 16 C 2.712408 3.382789 2.169277 2.566518 2.721709 17 H 3.907927 4.828260 3.629923 4.414033 3.351592 18 C 3.402740 3.904709 3.774019 4.465337 4.314343 19 H 3.387414 4.065168 2.411857 2.502086 2.666218 20 C 2.893825 3.085302 2.833732 2.962179 3.889896 21 O 3.309166 3.451845 3.715445 4.112990 4.668829 22 O 4.281184 4.714822 4.850925 5.611196 5.306041 23 O 3.475023 3.325653 3.380322 3.121006 4.622729 6 7 8 9 10 6 H 0.000000 7 H 1.783228 0.000000 8 C 3.824823 3.523919 0.000000 9 H 4.922566 4.561224 1.101350 0.000000 10 C 3.280555 3.295745 1.394650 2.175530 0.000000 11 H 4.160311 4.251022 2.166606 2.509403 1.102169 12 C 2.172444 2.186752 2.497671 3.479431 1.490497 13 H 2.266617 2.897538 3.386549 4.308839 2.147084 14 H 2.902726 2.306594 3.022380 3.866202 2.136473 15 C 3.226588 4.198647 2.707393 3.376535 2.156696 16 C 2.685482 3.792834 3.051676 3.866220 2.914196 17 H 3.313311 4.423864 3.386645 4.062904 2.404635 18 C 4.611221 5.367284 2.891073 3.079968 2.825001 19 H 2.201888 3.652177 3.903093 4.822797 3.620044 20 C 4.010812 4.852488 3.396922 3.897460 3.763543 21 O 4.948054 5.666694 3.304437 3.444582 3.705850 22 O 5.669737 6.320228 3.475913 3.324414 3.375386 23 O 4.697711 5.449224 4.273325 4.705295 4.839954 11 12 13 14 15 11 H 0.000000 12 C 2.212288 0.000000 13 H 2.496156 1.125144 0.000000 14 H 2.600112 1.125717 1.784796 0.000000 15 C 2.554890 2.717472 2.686883 3.786459 0.000000 16 C 3.665545 3.088835 3.228060 4.196083 1.411815 17 H 2.494133 2.665692 2.206055 3.651094 1.093183 18 C 2.952759 3.888261 4.014387 4.846376 1.489937 19 H 4.405574 3.347421 3.312333 4.421375 2.237446 20 C 4.455922 4.310477 4.611842 5.360867 2.331609 21 O 4.103535 4.665983 4.950220 5.659464 2.361563 22 O 3.114308 4.622601 4.702029 5.443794 2.503691 23 O 5.601327 5.301309 5.669687 6.312833 3.540194 16 17 18 19 20 16 C 0.000000 17 H 2.236855 0.000000 18 C 2.331498 2.250244 0.000000 19 H 1.092722 2.698870 3.348913 0.000000 20 C 1.489216 3.348381 2.278844 2.250037 0.000000 21 O 2.361233 3.343848 1.408512 3.344223 1.408958 22 O 3.539927 2.929693 1.220474 4.534343 3.406132 23 O 2.503462 4.534246 3.405825 2.930371 1.220492 21 22 23 21 O 0.000000 22 O 2.233875 0.000000 23 O 2.233787 4.436947 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 0.849907 0.701535 1.442146 2 1 0 0.350696 1.257855 2.251115 3 6 0 1.311863 1.358610 0.302819 4 1 0 1.163414 2.445311 0.195528 5 6 0 2.400923 0.754965 -0.515495 6 1 0 2.323365 1.125389 -1.575170 7 1 0 3.391387 1.142881 -0.147262 8 6 0 0.842575 -0.699422 1.442543 9 1 0 0.338422 -1.250334 2.252048 10 6 0 1.296383 -1.361337 0.301939 11 1 0 1.142134 -2.447739 0.198423 12 6 0 2.394312 -0.768577 -0.513394 13 1 0 2.320199 -1.141224 -1.572445 14 1 0 3.378276 -1.163644 -0.135272 15 6 0 -0.274097 -0.707661 -1.023821 16 6 0 -0.271711 0.704148 -1.027494 17 1 0 0.136659 -1.353268 -1.804538 18 6 0 -1.466877 -1.136651 -0.240777 19 1 0 0.144911 1.345588 -1.807893 20 6 0 -1.460133 1.142181 -0.244202 21 8 0 -2.147441 0.005216 0.224926 22 8 0 -1.959936 -2.214043 0.051924 23 8 0 -1.946165 2.222881 0.048134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2552784 0.8586394 0.6515695 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.5622780473 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=899243. SCF Done: E(RAM1) = -0.510883975342E-01 A.U. after 14 cycles Convg = 0.2927D-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 -0.002480505 0.001001001 -0.002587747 2 1 0.000103146 -0.000157035 -0.000708929 3 6 -0.002566327 -0.000586759 0.000164356 4 1 0.000085802 -0.000175401 -0.000012997 5 6 0.002184765 0.001609505 -0.002903281 6 1 -0.000286287 0.000330889 0.000110277 7 1 -0.003117961 -0.000225222 0.001745243 8 6 0.003673988 -0.000170656 0.000807681 9 1 0.000492487 -0.000233401 -0.000479382 10 6 0.000671512 -0.001643078 0.002150339 11 1 -0.000081300 -0.000139109 -0.000090933 12 6 0.001621771 0.001348192 -0.002949414 13 1 0.000052860 0.000200387 0.000405492 14 1 0.000079743 -0.000739879 0.003249682 15 6 0.002245353 -0.000006677 0.002257113 16 6 -0.002996907 0.000456696 -0.000493814 17 1 -0.000057927 -0.000239783 0.000192596 18 6 0.000494058 0.000117322 -0.000434266 19 1 -0.000125069 -0.000293453 0.000092737 20 6 0.000167087 0.000134426 -0.000616443 21 8 0.000115429 -0.000046540 -0.000203023 22 8 -0.000484947 -0.000234566 -0.000029255 23 8 0.000209229 -0.000306859 0.000333969 ------------------------------------------------------------------- Cartesian Forces: Max 0.003673988 RMS 0.001310113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004113492 RMS 0.000373625 Search for a saddle point. Step number 9 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02458 -0.00561 0.00733 0.00895 0.00916 Eigenvalues --- 0.01394 0.01499 0.01807 0.01945 0.02294 Eigenvalues --- 0.02377 0.02435 0.03087 0.03207 0.03404 Eigenvalues --- 0.03584 0.03686 0.03950 0.04117 0.04295 Eigenvalues --- 0.04438 0.04842 0.04856 0.05277 0.05764 Eigenvalues --- 0.06397 0.06693 0.07102 0.07330 0.07873 Eigenvalues --- 0.08027 0.08509 0.09269 0.09919 0.11168 Eigenvalues --- 0.12145 0.12611 0.12675 0.14568 0.15303 Eigenvalues --- 0.15860 0.17164 0.17434 0.22293 0.22375 Eigenvalues --- 0.24963 0.25246 0.25581 0.26307 0.27122 Eigenvalues --- 0.27346 0.30876 0.30914 0.31137 0.31209 Eigenvalues --- 0.33591 0.33599 0.36602 0.38444 0.40688 Eigenvalues --- 0.49117 0.95319 0.97207 Eigenvectors required to have negative eigenvalues: R22 R7 R25 R10 R24 1 0.31116 0.29726 0.22431 0.21080 0.18215 R9 D168 D174 R28 R23 1 0.17382 0.12733 -0.12658 0.12551 0.12441 RFO step: Lambda0=3.531234986D-05 Lambda=-6.25471098D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01490152 RMS(Int)= 0.00488786 Iteration 2 RMS(Cart)= 0.00153723 RMS(Int)= 0.00077345 Iteration 3 RMS(Cart)= 0.00001931 RMS(Int)= 0.00077311 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00077311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08139 -0.00070 0.00000 -0.00832 -0.00832 2.07307 R2 2.63427 -0.00114 0.00000 -0.00360 -0.00333 2.63094 R3 2.64746 -0.00411 0.00000 -0.05457 -0.05461 2.59285 R4 5.12571 -0.00037 0.00000 -0.02570 -0.02637 5.09934 R5 2.08253 0.00014 0.00000 0.00189 0.00174 2.08427 R6 2.81568 -0.00069 0.00000 -0.00657 -0.00609 2.80959 R7 4.09934 0.00003 0.00000 -0.05745 -0.05732 4.04202 R8 4.55775 0.00014 0.00000 -0.03700 -0.03704 4.52071 R9 5.35498 -0.00013 0.00000 -0.03223 -0.03219 5.32279 R10 4.85002 -0.00006 0.00000 -0.04088 -0.03993 4.81009 R11 2.12638 0.00007 0.00000 -0.00930 -0.00918 2.11719 R12 2.12717 -0.00054 0.00000 -0.00384 -0.00384 2.12333 R13 2.87911 -0.00330 0.00000 -0.02886 -0.02791 2.85120 R14 5.14328 -0.00023 0.00000 -0.00450 -0.00442 5.13886 R15 5.03842 -0.00006 0.00000 0.00639 0.00610 5.04452 R16 5.07483 -0.00029 0.00000 0.07729 0.07738 5.15220 R17 2.08125 -0.00069 0.00000 -0.00805 -0.00805 2.07320 R18 2.63551 -0.00117 0.00000 -0.00537 -0.00529 2.63021 R19 5.11623 -0.00036 0.00000 -0.01006 -0.01069 5.10554 R20 2.08280 0.00011 0.00000 0.00148 0.00143 2.08423 R21 2.81663 -0.00069 0.00000 -0.00788 -0.00776 2.80887 R22 4.07557 0.00015 0.00000 -0.01811 -0.01822 4.05734 R23 4.54410 0.00020 0.00000 -0.01366 -0.01374 4.53037 R24 5.33848 -0.00006 0.00000 -0.00425 -0.00439 5.33409 R25 4.82804 0.00003 0.00000 -0.00491 -0.00458 4.82346 R26 2.12621 0.00002 0.00000 -0.00921 -0.00902 2.11720 R27 2.12730 -0.00053 0.00000 -0.00392 -0.00392 2.12338 R28 5.13528 -0.00016 0.00000 0.00970 0.00959 5.14487 R29 5.03743 -0.00003 0.00000 0.01027 0.01008 5.04751 R30 5.07747 -0.00024 0.00000 0.07805 0.07796 5.15544 R31 2.66794 -0.00212 0.00000 -0.01002 -0.01091 2.65704 R32 2.06582 -0.00026 0.00000 -0.00203 -0.00179 2.06402 R33 2.81557 -0.00018 0.00000 -0.00553 -0.00559 2.80999 R34 2.06495 -0.00020 0.00000 -0.00069 -0.00031 2.06464 R35 2.81421 -0.00017 0.00000 -0.00332 -0.00337 2.81084 R36 2.66170 -0.00062 0.00000 0.00019 0.00012 2.66182 R37 2.30636 0.00036 0.00000 0.00183 0.00183 2.30819 R38 2.66255 -0.00064 0.00000 -0.00123 -0.00121 2.66134 R39 2.30639 0.00036 0.00000 0.00179 0.00179 2.30819 A1 2.10879 -0.00010 0.00000 -0.00635 -0.00629 2.10250 A2 2.09729 -0.00002 0.00000 0.01136 0.01112 2.10841 A3 2.07240 -0.00009 0.00000 0.00829 0.00811 2.08051 A4 2.06385 0.00015 0.00000 -0.00302 -0.00288 2.06098 A5 1.56985 0.00020 0.00000 0.00914 0.00908 1.57893 A6 2.09409 0.00012 0.00000 -0.00410 -0.00440 2.08969 A7 2.09454 0.00000 0.00000 -0.00374 -0.00393 2.09061 A8 2.15601 0.00008 0.00000 0.01648 0.01621 2.17222 A9 1.36699 0.00022 0.00000 0.01175 0.01150 1.37849 A10 2.03140 -0.00017 0.00000 -0.00699 -0.00741 2.02399 A11 1.42523 -0.00007 0.00000 0.00384 0.00428 1.42951 A12 1.49547 -0.00010 0.00000 0.00240 0.00267 1.49815 A13 2.18711 0.00007 0.00000 0.02356 0.02361 2.21072 A14 0.87285 -0.00010 0.00000 0.00457 0.00456 0.87741 A15 1.91077 0.00016 0.00000 0.01476 0.01491 1.92568 A16 1.90060 -0.00007 0.00000 -0.03408 -0.03341 1.86719 A17 1.98362 -0.00010 0.00000 -0.00653 -0.00678 1.97684 A18 1.82893 0.00024 0.00000 0.04467 0.04771 1.87664 A19 1.90731 0.00007 0.00000 0.01559 0.01575 1.92305 A20 0.94254 -0.00001 0.00000 0.03741 0.03766 0.98020 A21 1.92621 -0.00028 0.00000 -0.03003 -0.03561 1.89060 A22 2.77071 0.00005 0.00000 -0.01660 -0.02275 2.74796 A23 2.54411 0.00017 0.00000 0.04796 0.04871 2.59282 A24 1.54812 0.00014 0.00000 0.00564 0.00532 1.55344 A25 1.79109 0.00016 0.00000 0.00394 0.00369 1.79478 A26 2.09765 -0.00003 0.00000 0.01060 0.01049 2.10813 A27 2.06311 0.00017 0.00000 -0.00177 -0.00174 2.06137 A28 1.57574 0.00019 0.00000 -0.00042 -0.00050 1.57524 A29 2.10908 -0.00011 0.00000 -0.00668 -0.00668 2.10241 A30 2.07060 -0.00010 0.00000 0.01097 0.01091 2.08151 A31 2.09335 0.00012 0.00000 -0.00298 -0.00310 2.09024 A32 2.09245 0.00002 0.00000 -0.00081 -0.00081 2.09164 A33 2.16266 0.00003 0.00000 0.00534 0.00515 2.16781 A34 1.37055 0.00020 0.00000 0.00587 0.00568 1.37623 A35 2.03054 -0.00017 0.00000 -0.00530 -0.00549 2.02505 A36 1.42380 -0.00006 0.00000 0.00593 0.00618 1.42999 A37 1.49418 -0.00010 0.00000 0.00425 0.00442 1.49861 A38 2.19420 0.00005 0.00000 0.01215 0.01219 2.20639 A39 0.87590 -0.00013 0.00000 -0.00070 -0.00068 0.87522 A40 1.98410 -0.00013 0.00000 -0.00714 -0.00716 1.97694 A41 1.90729 0.00008 0.00000 0.01584 0.01595 1.92324 A42 1.92582 -0.00027 0.00000 -0.03013 -0.03367 1.89216 A43 1.55238 0.00009 0.00000 -0.00196 -0.00199 1.55039 A44 1.79501 0.00009 0.00000 -0.00332 -0.00335 1.79166 A45 1.91203 0.00016 0.00000 0.01345 0.01350 1.92553 A46 1.89711 -0.00003 0.00000 -0.03063 -0.03032 1.86679 A47 1.83124 0.00022 0.00000 0.04269 0.04404 1.87528 A48 0.94673 0.00000 0.00000 0.03253 0.03276 0.97949 A49 2.76319 0.00010 0.00000 -0.00624 -0.01216 2.75103 A50 2.54277 0.00022 0.00000 0.05168 0.05130 2.59406 A51 0.84683 -0.00015 0.00000 -0.00014 -0.00012 0.84670 A52 0.95691 -0.00030 0.00000 -0.00275 -0.00264 0.95427 A53 1.35744 -0.00026 0.00000 -0.00880 -0.00883 1.34861 A54 1.56943 -0.00019 0.00000 -0.00541 -0.00545 1.56397 A55 2.09141 -0.00013 0.00000 0.00156 0.00162 2.09303 A56 1.42256 0.00018 0.00000 0.00777 0.00778 1.43033 A57 0.89376 -0.00006 0.00000 -0.00998 -0.01011 0.88365 A58 1.87912 -0.00030 0.00000 -0.00659 -0.00657 1.87254 A59 0.86395 -0.00015 0.00000 -0.00342 -0.00348 0.86047 A60 0.99149 -0.00010 0.00000 -0.00993 -0.01003 0.98146 A61 2.32045 -0.00028 0.00000 -0.00618 -0.00624 2.31421 A62 1.29859 0.00006 0.00000 0.00232 0.00236 1.30095 A63 1.56704 -0.00006 0.00000 0.00491 0.00490 1.57194 A64 1.59204 -0.00011 0.00000 -0.00304 -0.00299 1.58905 A65 2.31983 -0.00016 0.00000 0.00363 0.00365 2.32349 A66 1.73068 -0.00007 0.00000 0.00131 0.00130 1.73198 A67 0.92239 0.00007 0.00000 0.00338 0.00349 0.92588 A68 2.55679 -0.00017 0.00000 -0.00519 -0.00531 2.55148 A69 2.19948 0.00009 0.00000 -0.00162 -0.00163 2.19785 A70 1.86570 0.00015 0.00000 0.00261 0.00272 1.86841 A71 2.10145 -0.00013 0.00000 -0.00207 -0.00218 2.09927 A72 0.84404 -0.00012 0.00000 0.00440 0.00436 0.84840 A73 0.95535 -0.00029 0.00000 -0.00002 0.00011 0.95547 A74 1.35538 -0.00023 0.00000 -0.00480 -0.00497 1.35041 A75 1.56816 -0.00020 0.00000 -0.00329 -0.00312 1.56504 A76 2.08652 -0.00011 0.00000 0.00923 0.00918 2.09569 A77 1.42162 0.00019 0.00000 0.00905 0.00908 1.43070 A78 0.89222 -0.00004 0.00000 -0.00674 -0.00710 0.88512 A79 1.87689 -0.00031 0.00000 -0.00289 -0.00265 1.87424 A80 0.86137 -0.00013 0.00000 0.00080 0.00064 0.86201 A81 0.98894 -0.00007 0.00000 -0.00515 -0.00553 0.98340 A82 2.31599 -0.00026 0.00000 0.00111 0.00122 2.31722 A83 1.29626 0.00005 0.00000 0.00594 0.00588 1.30213 A84 1.56684 -0.00006 0.00000 0.00509 0.00500 1.57183 A85 1.59064 -0.00012 0.00000 -0.00065 -0.00034 1.59030 A86 2.31746 -0.00014 0.00000 0.00740 0.00739 2.32485 A87 1.73050 -0.00009 0.00000 0.00136 0.00173 1.73222 A88 0.91957 0.00007 0.00000 0.00721 0.00725 0.92682 A89 2.55401 -0.00013 0.00000 -0.00022 -0.00071 2.55330 A90 2.20125 0.00008 0.00000 -0.00467 -0.00466 2.19659 A91 1.86651 0.00015 0.00000 0.00132 0.00150 1.86800 A92 2.10277 -0.00014 0.00000 -0.00376 -0.00411 2.09867 A93 2.06415 -0.00014 0.00000 0.00507 0.00500 2.06914 A94 1.85342 -0.00001 0.00000 -0.01077 -0.01065 1.84277 A95 1.90410 -0.00003 0.00000 -0.00152 -0.00165 1.90244 A96 2.35129 0.00002 0.00000 -0.00018 -0.00019 2.35109 A97 2.02768 0.00001 0.00000 0.00197 0.00197 2.02965 A98 2.06524 -0.00015 0.00000 0.00357 0.00355 2.06879 A99 1.85010 0.00002 0.00000 -0.00558 -0.00546 1.84464 A100 1.90398 -0.00003 0.00000 -0.00135 -0.00154 1.90245 A101 2.35212 0.00002 0.00000 -0.00170 -0.00158 2.35054 A102 2.02697 0.00001 0.00000 0.00328 0.00322 2.03019 A103 1.88431 -0.00025 0.00000 -0.00077 -0.00085 1.88346 D1 -0.01891 0.00003 0.00000 0.00417 0.00436 -0.01455 D2 2.73506 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0.00014 0.00000 0.01137 0.01136 -0.00182 D185 3.11042 0.00025 0.00000 0.03165 0.03165 -3.14112 D186 -2.68321 -0.00009 0.00000 0.01372 0.01372 -2.66949 D187 0.44039 0.00002 0.00000 0.03399 0.03401 0.47440 D188 -1.51340 0.00006 0.00000 -0.00376 -0.00381 -1.51721 D189 1.64508 -0.00006 0.00000 -0.02195 -0.02193 1.62315 D190 -2.34820 0.00015 0.00000 -0.00842 -0.00846 -2.35666 D191 0.81027 0.00003 0.00000 -0.02661 -0.02658 0.78370 D192 -1.87736 -0.00001 0.00000 -0.00969 -0.01028 -1.88763 D193 1.28112 -0.00013 0.00000 -0.02788 -0.02839 1.25273 D194 -2.42108 0.00002 0.00000 -0.01152 -0.01186 -2.43294 D195 0.73739 -0.00010 0.00000 -0.02970 -0.02997 0.70742 D196 0.00881 -0.00012 0.00000 -0.00464 -0.00451 0.00430 D197 -3.11590 -0.00024 0.00000 -0.02283 -0.02263 -3.13853 D198 2.68666 0.00009 0.00000 -0.01933 -0.01924 2.66742 D199 -0.43805 -0.00002 0.00000 -0.03752 -0.03736 -0.47541 D200 0.93864 -0.00016 0.00000 -0.02112 -0.02113 0.91751 D201 0.01871 -0.00022 0.00000 -0.01430 -0.01419 0.00452 D202 -3.10864 -0.00031 0.00000 -0.03033 -0.03025 -3.13889 D203 -0.94087 0.00018 0.00000 0.02475 0.02471 -0.91616 D204 -0.01709 0.00021 0.00000 0.01180 0.01166 -0.00543 D205 3.11116 0.00030 0.00000 0.02614 0.02599 3.13714 Item Value Threshold Converged? Maximum Force 0.004113 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.145108 0.001800 NO RMS Displacement 0.015941 0.001200 NO Predicted change in Energy=-3.120329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020704 -0.014107 -0.009029 2 1 0 -0.007850 -0.071799 1.086400 3 6 0 1.170880 0.038565 -0.727126 4 1 0 2.133989 0.036054 -0.189621 5 6 0 1.208346 -0.445783 -2.132290 6 1 0 2.064648 0.022229 -2.682692 7 1 0 1.396106 -1.552902 -2.092912 8 6 0 -1.193846 0.199995 -0.687631 9 1 0 -2.141426 0.318363 -0.147548 10 6 0 -1.123739 0.455923 -2.053951 11 1 0 -2.022717 0.797808 -2.593762 12 6 0 -0.081500 -0.209681 -2.878615 13 1 0 0.113405 0.381010 -3.810457 14 1 0 -0.497701 -1.205311 -3.191776 15 6 0 -0.102215 2.339914 -1.923941 16 6 0 1.099240 2.116684 -1.228505 17 1 0 -0.204898 2.455489 -3.005179 18 6 0 -1.009982 3.072790 -1.002006 19 1 0 2.091918 2.031686 -1.676893 20 6 0 0.936795 2.713268 0.124325 21 8 0 -0.349857 3.276883 0.225458 22 8 0 -2.148030 3.508866 -1.083300 23 8 0 1.649211 2.809115 1.111844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097022 0.000000 3 C 1.392231 2.165746 0.000000 4 H 2.162830 2.495463 1.102950 0.000000 5 C 2.491012 3.461063 1.486769 2.205208 0.000000 6 H 3.390941 4.302340 2.150192 2.494073 1.120371 7 H 2.952594 3.777934 2.109234 2.586846 1.123618 8 C 1.372080 2.151196 2.370558 3.368884 2.876559 9 H 2.151089 2.495396 3.374250 4.284932 3.967882 10 C 2.370510 3.374241 2.683268 3.776878 2.501565 11 H 3.368695 4.284798 3.776220 4.861931 3.492741 12 C 2.876886 3.968095 2.501797 3.492774 1.508790 13 H 3.824259 4.919242 3.277568 4.160794 2.167654 14 H 3.431672 4.452818 3.225816 4.180875 2.147089 15 C 3.035613 3.858422 2.889524 3.649143 3.085626 16 C 2.698456 3.372520 2.138947 2.545389 2.719369 17 H 3.887125 4.813214 3.594971 4.387645 3.343138 18 C 3.390222 3.905656 3.746764 4.445930 4.310322 19 H 3.380859 4.058258 2.392259 2.489236 2.669445 20 C 2.893641 3.094275 2.816701 2.949459 3.891742 21 O 3.315711 3.474459 3.702264 4.104236 4.673886 22 O 4.253341 4.702035 4.815082 5.585228 5.291964 23 O 3.466346 3.323577 3.359547 3.101401 4.616614 6 7 8 9 10 6 H 0.000000 7 H 1.809925 0.000000 8 C 3.824872 3.428603 0.000000 9 H 4.919929 4.449742 1.097090 0.000000 10 C 3.278599 3.222812 1.391850 2.165406 0.000000 11 H 4.161247 4.179119 2.162809 2.495581 1.102925 12 C 2.167514 2.145901 2.491096 3.461337 1.486392 13 H 2.282088 2.887091 3.390238 4.301754 2.149756 14 H 2.886460 2.216941 2.954699 3.780309 2.108618 15 C 3.262309 4.174630 2.701736 3.376481 2.147053 16 C 2.726428 3.781692 3.037184 3.860614 2.895017 17 H 3.342991 4.411649 3.381760 4.059988 2.397366 18 C 4.645855 5.326947 2.895788 3.097924 2.822679 19 H 2.247285 3.675119 3.889727 4.816178 3.600784 20 C 4.048837 4.829836 3.393442 3.909594 3.753171 21 O 4.987979 5.634719 3.318628 3.478749 3.708425 22 O 5.697485 6.261127 3.466359 3.324904 3.363301 23 O 4.726290 5.418646 4.257769 4.707318 4.821724 11 12 13 14 15 11 H 0.000000 12 C 2.205561 0.000000 13 H 2.493408 1.120372 0.000000 14 H 2.587620 1.123642 1.809041 0.000000 15 C 2.552466 2.722549 2.728139 3.785821 0.000000 16 C 3.653762 3.086906 3.263573 4.176159 1.406043 17 H 2.494320 2.671025 2.247944 3.677228 1.092235 18 C 2.955480 3.893374 4.049083 4.833184 1.486980 19 H 4.392417 3.345386 3.345346 4.413519 2.229407 20 C 4.451483 4.312564 4.647570 5.330063 2.326871 21 O 4.110022 4.675833 4.988918 5.638210 2.357785 22 O 3.105968 4.617499 4.725988 5.421506 2.501696 23 O 5.591058 5.294550 5.699424 6.264662 3.536048 16 17 18 19 20 16 C 0.000000 17 H 2.229829 0.000000 18 C 2.326855 2.245422 0.000000 19 H 1.092559 2.686879 3.340831 0.000000 20 C 1.487431 3.341214 2.277679 2.245718 0.000000 21 O 2.357955 3.336573 1.408577 3.336423 1.408319 22 O 3.536102 2.928990 1.221443 4.528970 3.406975 23 O 2.501832 4.529090 3.407227 2.928726 1.221440 21 22 23 21 O 0.000000 22 O 2.236088 0.000000 23 O 2.236238 4.441548 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 -0.846860 -0.685359 1.432903 2 1 0 -0.367713 -1.245558 2.245339 3 6 0 -1.290125 -1.342291 0.288235 4 1 0 -1.145908 -2.431551 0.192251 5 6 0 -2.395106 -0.758473 -0.517157 6 1 0 -2.357439 -1.145344 -1.567938 7 1 0 -3.357880 -1.114229 -0.059967 8 6 0 -0.851169 0.686714 1.432789 9 1 0 -0.374770 1.249827 2.244919 10 6 0 -1.299542 1.340960 0.289036 11 1 0 -1.158306 2.430364 0.190575 12 6 0 -2.399341 0.750311 -0.517770 13 1 0 -2.361840 1.136739 -1.568722 14 1 0 -3.364776 1.102698 -0.063535 15 6 0 0.275530 0.702062 -1.022754 16 6 0 0.276730 -0.703979 -1.020434 17 1 0 -0.135940 1.341295 -1.807006 18 6 0 1.464843 1.140404 -0.245258 19 1 0 -0.131661 -1.345579 -1.804813 20 6 0 1.468435 -1.137271 -0.242908 21 8 0 2.158251 0.002969 0.212471 22 8 0 1.938146 2.223216 0.063654 23 8 0 1.945587 -2.218325 0.066226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2654183 0.8615093 0.6540926 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 469.4467558171 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=899243. SCF Done: E(RAM1) = -0.505277264016E-01 A.U. after 18 cycles Convg = 0.6933D-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 0.012307875 -0.004440159 0.015248543 2 1 0.000405253 -0.000280260 0.003559837 3 6 0.012521752 0.006258922 -0.000300676 4 1 0.000260589 0.000329091 0.000282919 5 6 0.006474178 -0.002378630 0.002395145 6 1 0.001612900 -0.000308095 -0.000239076 7 1 0.002979824 -0.002094568 -0.000472287 8 6 -0.019832586 0.001463868 -0.003242102 9 1 -0.003252923 0.000381050 0.001420025 10 6 -0.003741367 0.009648948 -0.009646502 11 1 -0.000210064 0.000389475 -0.000021547 12 6 -0.005741473 -0.000000412 -0.004787449 13 1 -0.000574283 0.000171977 -0.001547711 14 1 -0.001428654 -0.001345531 -0.002988390 15 6 -0.009666331 -0.004181197 -0.006008191 16 6 0.008462348 -0.007340586 0.004283216 17 1 0.000191385 0.000673430 -0.001048057 18 6 -0.003235967 0.001151601 0.000589516 19 1 0.000930714 0.000635914 -0.000560001 20 6 0.001321474 0.000401651 0.003199894 21 8 -0.000363040 0.000602652 0.000875639 22 8 0.001649742 -0.000095194 0.000275895 23 8 -0.001071347 0.000356053 -0.001268641 ------------------------------------------------------------------- Cartesian Forces: Max 0.019832586 RMS 0.004961122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021684368 RMS 0.001903620 Search for a saddle point. Step number 10 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 2 3 4 5 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03826 0.00314 0.00740 0.00817 0.00904 Eigenvalues --- 0.01374 0.01420 0.01799 0.01815 0.02186 Eigenvalues --- 0.02331 0.02364 0.02669 0.03071 0.03407 Eigenvalues --- 0.03602 0.03702 0.03907 0.04128 0.04299 Eigenvalues --- 0.04441 0.04843 0.04878 0.05250 0.05793 Eigenvalues --- 0.06395 0.06664 0.07029 0.07310 0.07878 Eigenvalues --- 0.08022 0.08449 0.08694 0.08897 0.10365 Eigenvalues --- 0.12102 0.12596 0.12715 0.14808 0.15300 Eigenvalues --- 0.15994 0.17423 0.17521 0.22410 0.22429 Eigenvalues --- 0.24945 0.25352 0.25500 0.26305 0.27053 Eigenvalues --- 0.27297 0.30898 0.30913 0.31029 0.31704 Eigenvalues --- 0.33591 0.33607 0.36528 0.40666 0.43393 Eigenvalues --- 0.53335 0.95319 0.97906 Eigenvectors required to have negative eigenvalues: R7 R22 R10 R25 R9 1 0.29745 0.28152 0.19894 0.18789 0.17185 R24 R14 D174 D168 R28 1 0.15998 0.14487 -0.13974 0.13936 0.13640 RFO step: Lambda0=7.507353413D-04 Lambda=-2.66848068D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00693388 RMS(Int)= 0.00011576 Iteration 2 RMS(Cart)= 0.00006040 RMS(Int)= 0.00006304 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07307 0.00357 0.00000 0.00655 0.00655 2.07962 R2 2.63094 0.00618 0.00000 0.00307 0.00314 2.63407 R3 2.59285 0.02168 0.00000 0.04533 0.04537 2.63822 R4 5.09934 0.00201 0.00000 0.01081 0.01072 5.11007 R5 2.08427 -0.00049 0.00000 -0.00073 -0.00073 2.08354 R6 2.80959 0.00440 0.00000 0.00760 0.00765 2.81724 R7 4.04202 -0.00094 0.00000 0.03794 0.03795 4.07998 R8 4.52071 -0.00101 0.00000 0.00370 0.00369 4.52440 R9 5.32279 -0.00011 0.00000 0.02204 0.02203 5.34482 R10 4.81009 0.00037 0.00000 0.02700 0.02707 4.83716 R11 2.11719 -0.00037 0.00000 0.00320 0.00319 2.12038 R12 2.12333 0.00255 0.00000 0.00480 0.00480 2.12813 R13 2.85120 0.01665 0.00000 0.02699 0.02705 2.87825 R14 5.13886 0.00050 0.00000 0.01789 0.01785 5.15672 R15 5.04452 -0.00038 0.00000 -0.00843 -0.00842 5.03610 R16 5.15220 0.00090 0.00000 0.00320 0.00323 5.15543 R17 2.07320 0.00355 0.00000 0.00645 0.00645 2.07965 R18 2.63021 0.00618 0.00000 0.00358 0.00361 2.63383 R19 5.10554 0.00201 0.00000 0.00626 0.00616 5.11170 R20 2.08423 -0.00052 0.00000 -0.00078 -0.00078 2.08345 R21 2.80887 0.00445 0.00000 0.00819 0.00821 2.81709 R22 4.05734 -0.00100 0.00000 0.02651 0.02650 4.08385 R23 4.53037 -0.00105 0.00000 -0.00379 -0.00382 4.52655 R24 5.33409 -0.00017 0.00000 0.01377 0.01374 5.34783 R25 4.82346 0.00030 0.00000 0.01709 0.01713 4.84060 R26 2.11720 -0.00034 0.00000 0.00315 0.00316 2.12035 R27 2.12338 0.00255 0.00000 0.00476 0.00476 2.12813 R28 5.14487 0.00048 0.00000 0.01313 0.01309 5.15797 R29 5.04751 -0.00041 0.00000 -0.01130 -0.01130 5.03621 R30 5.15544 0.00088 0.00000 -0.00127 -0.00126 5.15418 R31 2.65704 0.01129 0.00000 0.00461 0.00453 2.66157 R32 2.06402 0.00165 0.00000 0.00136 0.00146 2.06549 R33 2.80999 0.00127 0.00000 0.00406 0.00407 2.81406 R34 2.06464 0.00159 0.00000 0.00102 0.00112 2.06576 R35 2.81084 0.00126 0.00000 0.00345 0.00346 2.81429 R36 2.66182 0.00373 0.00000 0.00049 0.00048 2.66230 R37 2.30819 -0.00159 0.00000 -0.00192 -0.00192 2.30628 R38 2.66134 0.00372 0.00000 0.00084 0.00084 2.66217 R39 2.30819 -0.00162 0.00000 -0.00192 -0.00192 2.30627 A1 2.10250 0.00051 0.00000 0.00277 0.00286 2.10535 A2 2.10841 0.00034 0.00000 -0.00591 -0.00605 2.10235 A3 2.08051 0.00073 0.00000 -0.00900 -0.00909 2.07142 A4 2.06098 -0.00098 0.00000 0.00186 0.00188 2.06286 A5 1.57893 -0.00104 0.00000 -0.00540 -0.00540 1.57353 A6 2.08969 -0.00077 0.00000 0.00399 0.00390 2.09359 A7 2.09061 0.00023 0.00000 0.00192 0.00178 2.09239 A8 2.17222 0.00000 0.00000 -0.01179 -0.01183 2.16039 A9 1.37849 -0.00104 0.00000 -0.01114 -0.01115 1.36735 A10 2.02399 0.00067 0.00000 0.00415 0.00406 2.02805 A11 1.42951 0.00057 0.00000 -0.00437 -0.00431 1.42520 A12 1.49815 0.00078 0.00000 -0.00131 -0.00128 1.49687 A13 2.21072 -0.00042 0.00000 -0.00985 -0.00985 2.20088 A14 0.87741 0.00080 0.00000 -0.00079 -0.00082 0.87659 A15 1.92568 -0.00089 0.00000 -0.00321 -0.00321 1.92247 A16 1.86719 -0.00004 0.00000 0.00426 0.00422 1.87142 A17 1.97684 0.00054 0.00000 0.00464 0.00465 1.98150 A18 1.87664 -0.00040 0.00000 -0.01375 -0.01352 1.86312 A19 1.92305 -0.00013 0.00000 -0.00208 -0.00206 1.92099 A20 0.98020 -0.00010 0.00000 -0.00527 -0.00521 0.97499 A21 1.89060 0.00090 0.00000 0.00956 0.00922 1.89981 A22 2.74796 -0.00030 0.00000 0.00829 0.00800 2.75596 A23 2.59282 -0.00045 0.00000 -0.01066 -0.01052 2.58230 A24 1.55344 -0.00054 0.00000 -0.00341 -0.00341 1.55003 A25 1.79478 -0.00049 0.00000 -0.00124 -0.00126 1.79352 A26 2.10813 0.00034 0.00000 -0.00576 -0.00586 2.10227 A27 2.06137 -0.00098 0.00000 0.00164 0.00164 2.06301 A28 1.57524 -0.00101 0.00000 -0.00260 -0.00261 1.57263 A29 2.10241 0.00051 0.00000 0.00283 0.00290 2.10530 A30 2.08151 0.00073 0.00000 -0.00974 -0.00979 2.07171 A31 2.09024 -0.00075 0.00000 0.00345 0.00339 2.09363 A32 2.09164 0.00020 0.00000 0.00127 0.00118 2.09282 A33 2.16781 0.00005 0.00000 -0.00844 -0.00848 2.15933 A34 1.37623 -0.00101 0.00000 -0.00941 -0.00942 1.36681 A35 2.02505 0.00067 0.00000 0.00321 0.00315 2.02821 A36 1.42999 0.00056 0.00000 -0.00466 -0.00461 1.42538 A37 1.49861 0.00078 0.00000 -0.00158 -0.00155 1.49706 A38 2.20639 -0.00041 0.00000 -0.00676 -0.00675 2.19964 A39 0.87522 0.00082 0.00000 0.00081 0.00080 0.87602 A40 1.97694 0.00055 0.00000 0.00441 0.00440 1.98134 A41 1.92324 -0.00013 0.00000 -0.00232 -0.00230 1.92095 A42 1.89216 0.00084 0.00000 0.00847 0.00818 1.90034 A43 1.55039 -0.00050 0.00000 -0.00083 -0.00084 1.54955 A44 1.79166 -0.00044 0.00000 0.00155 0.00153 1.79319 A45 1.92553 -0.00089 0.00000 -0.00331 -0.00329 1.92223 A46 1.86679 0.00001 0.00000 0.00531 0.00528 1.87207 A47 1.87528 -0.00038 0.00000 -0.01308 -0.01291 1.86236 A48 0.97949 -0.00011 0.00000 -0.00553 -0.00548 0.97401 A49 2.75103 -0.00027 0.00000 0.00642 0.00610 2.75713 A50 2.59406 -0.00043 0.00000 -0.01234 -0.01224 2.58182 A51 0.84670 0.00071 0.00000 -0.00053 -0.00053 0.84617 A52 0.95427 0.00183 0.00000 0.00066 0.00066 0.95493 A53 1.34861 0.00159 0.00000 0.00067 0.00065 1.34926 A54 1.56397 0.00103 0.00000 0.00437 0.00437 1.56834 A55 2.09303 0.00068 0.00000 -0.01446 -0.01443 2.07860 A56 1.43033 -0.00119 0.00000 -0.00671 -0.00671 1.42363 A57 0.88365 0.00051 0.00000 0.00017 0.00015 0.88381 A58 1.87254 0.00159 0.00000 0.00481 0.00480 1.87734 A59 0.86047 0.00090 0.00000 -0.00035 -0.00036 0.86012 A60 0.98146 0.00058 0.00000 -0.00032 -0.00034 0.98112 A61 2.31421 0.00138 0.00000 0.00323 0.00321 2.31742 A62 1.30095 -0.00026 0.00000 -0.01406 -0.01402 1.28693 A63 1.57194 0.00014 0.00000 -0.00305 -0.00305 1.56889 A64 1.58905 0.00052 0.00000 0.00254 0.00254 1.59159 A65 2.32349 0.00086 0.00000 -0.00517 -0.00518 2.31831 A66 1.73198 0.00042 0.00000 0.00150 0.00151 1.73349 A67 0.92588 -0.00048 0.00000 -0.01042 -0.01036 0.91552 A68 2.55148 0.00074 0.00000 -0.00302 -0.00305 2.54842 A69 2.19785 -0.00039 0.00000 0.00497 0.00493 2.20278 A70 1.86841 -0.00068 0.00000 -0.00104 -0.00103 1.86738 A71 2.09927 0.00061 0.00000 0.00479 0.00466 2.10393 A72 0.84840 0.00070 0.00000 -0.00173 -0.00174 0.84666 A73 0.95547 0.00183 0.00000 -0.00030 -0.00031 0.95516 A74 1.35041 0.00158 0.00000 -0.00088 -0.00090 1.34951 A75 1.56504 0.00102 0.00000 0.00363 0.00364 1.56869 A76 2.09569 0.00069 0.00000 -0.01629 -0.01627 2.07943 A77 1.43070 -0.00119 0.00000 -0.00705 -0.00704 1.42366 A78 0.88512 0.00049 0.00000 -0.00118 -0.00120 0.88392 A79 1.87424 0.00158 0.00000 0.00367 0.00368 1.87792 A80 0.86201 0.00089 0.00000 -0.00148 -0.00149 0.86052 A81 0.98340 0.00056 0.00000 -0.00201 -0.00204 0.98136 A82 2.31722 0.00137 0.00000 0.00113 0.00114 2.31835 A83 1.30213 -0.00026 0.00000 -0.01483 -0.01480 1.28733 A84 1.57183 0.00014 0.00000 -0.00307 -0.00306 1.56877 A85 1.59030 0.00052 0.00000 0.00170 0.00171 1.59202 A86 2.32485 0.00086 0.00000 -0.00633 -0.00633 2.31852 A87 1.73222 0.00043 0.00000 0.00155 0.00158 1.73381 A88 0.92682 -0.00047 0.00000 -0.01093 -0.01088 0.91594 A89 2.55330 0.00072 0.00000 -0.00471 -0.00475 2.54855 A90 2.19659 -0.00039 0.00000 0.00590 0.00584 2.20243 A91 1.86800 -0.00068 0.00000 -0.00074 -0.00075 1.86725 A92 2.09867 0.00061 0.00000 0.00525 0.00509 2.10375 A93 2.06914 0.00057 0.00000 -0.00017 -0.00018 2.06896 A94 1.84277 -0.00028 0.00000 0.00095 0.00096 1.84373 A95 1.90244 -0.00007 0.00000 0.00059 0.00059 1.90303 A96 2.35109 -0.00024 0.00000 0.00085 0.00082 2.35191 A97 2.02965 0.00031 0.00000 -0.00142 -0.00142 2.02823 A98 2.06879 0.00058 0.00000 0.00017 0.00016 2.06895 A99 1.84464 -0.00028 0.00000 -0.00064 -0.00064 1.84400 A100 1.90245 -0.00007 0.00000 0.00058 0.00059 1.90304 A101 2.35054 -0.00023 0.00000 0.00131 0.00128 2.35182 A102 2.03019 0.00030 0.00000 -0.00188 -0.00188 2.02831 A103 1.88346 0.00150 0.00000 0.00060 0.00056 1.88402 D1 -0.01455 0.00015 0.00000 -0.00133 -0.00132 -0.01587 D2 2.69423 0.00066 0.00000 0.02586 0.02590 2.72013 D3 -1.78184 -0.00003 0.00000 0.01005 0.01007 -1.77177 D4 -1.38771 -0.00038 0.00000 0.00841 0.00846 -1.37925 D5 2.96734 -0.00072 0.00000 -0.01087 -0.01088 2.95646 D6 -0.60706 -0.00021 0.00000 0.01632 0.01634 -0.59072 D7 1.20006 -0.00090 0.00000 0.00051 0.00051 1.20056 D8 1.59418 -0.00125 0.00000 -0.00113 -0.00110 1.59308 D9 0.00083 -0.00002 0.00000 -0.00077 -0.00076 0.00007 D10 2.98238 -0.00088 0.00000 -0.00961 -0.00956 2.97282 D11 2.18012 0.00030 0.00000 -0.01714 -0.01710 2.16302 D12 -2.98050 0.00084 0.00000 0.00797 0.00793 -2.97257 D13 0.00105 -0.00001 0.00000 -0.00087 -0.00087 0.00019 D14 -0.80120 0.00116 0.00000 -0.00840 -0.00841 -0.80961 D15 -2.18004 -0.00031 0.00000 0.01688 0.01685 -2.16319 D16 0.80152 -0.00117 0.00000 0.00804 0.00805 0.80956 D17 -0.00074 0.00000 0.00000 0.00051 0.00051 -0.00023 D18 1.36675 0.00030 0.00000 0.01551 0.01548 1.38223 D19 2.48249 0.00012 0.00000 0.01427 0.01423 2.49672 D20 2.34367 -0.00015 0.00000 0.01299 0.01293 2.35660 D21 -2.20194 -0.00001 0.00000 0.01379 0.01376 -2.18818 D22 1.77145 -0.00066 0.00000 0.01196 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0.00000 -0.01137 -0.01137 3.13069 D186 -2.66949 0.00035 0.00000 -0.02071 -0.02074 -2.69023 D187 0.47440 0.00008 0.00000 -0.02876 -0.02880 0.44560 D188 -1.51721 -0.00015 0.00000 -0.00027 -0.00028 -1.51749 D189 1.62315 0.00011 0.00000 0.00671 0.00671 1.62985 D190 -2.35666 -0.00069 0.00000 0.00181 0.00180 -2.35486 D191 0.78370 -0.00042 0.00000 0.00878 0.00879 0.79249 D192 -1.88763 0.00007 0.00000 0.00374 0.00371 -1.88392 D193 1.25273 0.00033 0.00000 0.01071 0.01070 1.26343 D194 -2.43294 -0.00035 0.00000 0.00952 0.00946 -2.42348 D195 0.70742 -0.00009 0.00000 0.01650 0.01645 0.72386 D196 0.00430 0.00066 0.00000 0.00148 0.00148 0.00578 D197 -3.13853 0.00092 0.00000 0.00845 0.00847 -3.13006 D198 2.66742 -0.00036 0.00000 0.02206 0.02209 2.68951 D199 -0.47541 -0.00010 0.00000 0.02904 0.02908 -0.44633 D200 0.91751 0.00081 0.00000 0.01085 0.01085 0.92837 D201 0.00452 0.00109 0.00000 0.00423 0.00424 0.00876 D202 -3.13889 0.00130 0.00000 0.01062 0.01062 -3.12827 D203 -0.91616 -0.00081 0.00000 -0.01193 -0.01194 -0.92809 D204 -0.00543 -0.00108 0.00000 -0.00355 -0.00357 -0.00900 D205 3.13714 -0.00129 0.00000 -0.00909 -0.00910 3.12804 Item Value Threshold Converged? Maximum Force 0.021684 0.000450 NO RMS Force 0.001904 0.000300 NO Maximum Displacement 0.051175 0.001800 NO RMS Displacement 0.006947 0.001200 NO Predicted change in Energy=-9.930579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011538 -0.014761 0.000663 2 1 0 -0.002453 -0.054833 1.100385 3 6 0 1.181919 0.024820 -0.718380 4 1 0 2.146460 0.031237 -0.184279 5 6 0 1.214608 -0.452407 -2.130373 6 1 0 2.070079 0.022853 -2.679287 7 1 0 1.420981 -1.559171 -2.103618 8 6 0 -1.205046 0.204568 -0.689623 9 1 0 -2.149658 0.339816 -0.141426 10 6 0 -1.137779 0.450833 -2.059804 11 1 0 -2.032622 0.799998 -2.600983 12 6 0 -0.087310 -0.212621 -2.883605 13 1 0 0.109893 0.385095 -3.812489 14 1 0 -0.502362 -1.204373 -3.218857 15 6 0 -0.102857 2.343251 -1.925833 16 6 0 1.101058 2.120917 -1.229512 17 1 0 -0.213057 2.446534 -3.008355 18 6 0 -1.013246 3.071685 -0.999497 19 1 0 2.094811 2.021267 -1.673925 20 6 0 0.934687 2.712524 0.127033 21 8 0 -0.355062 3.269743 0.230287 22 8 0 -2.147882 3.513749 -1.080899 23 8 0 1.646452 2.814334 1.113168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100489 0.000000 3 C 1.393890 2.171863 0.000000 4 H 2.166397 2.505114 1.102562 0.000000 5 C 2.497255 3.475212 1.490818 2.211230 0.000000 6 H 3.393623 4.311305 2.152670 2.496191 1.122056 7 H 2.977467 3.815080 2.117796 2.596070 1.126158 8 C 1.396088 2.172015 2.393897 3.393819 2.891730 9 H 2.171974 2.511640 3.395808 4.307399 3.987708 10 C 2.393893 3.395801 2.713283 3.805243 2.520823 11 H 3.393696 4.307255 3.805045 4.888371 3.512050 12 C 2.892039 3.988016 2.521016 3.512201 1.523105 13 H 3.835982 4.933811 3.294321 4.175731 2.179753 14 H 3.467189 4.497467 3.255781 4.213271 2.167542 15 C 3.046300 3.862497 2.912682 3.665766 3.097298 16 C 2.704131 3.373432 2.159032 2.559715 2.728817 17 H 3.892657 4.814867 3.613121 4.401861 3.348573 18 C 3.395569 3.899529 3.765788 4.460117 4.319889 19 H 3.374368 4.050371 2.394209 2.486348 2.664989 20 C 2.889532 3.079596 2.828356 2.958818 3.897567 21 O 3.310393 3.454592 3.713732 4.113076 4.678780 22 O 4.264285 4.700601 4.836489 5.601177 5.304539 23 O 3.462712 3.309255 3.369235 3.111110 4.623705 6 7 8 9 10 6 H 0.000000 7 H 1.804307 0.000000 8 C 3.836435 3.464993 0.000000 9 H 4.934307 4.495088 1.100502 0.000000 10 C 3.295038 3.254118 1.393761 2.171728 0.000000 11 H 4.176391 4.211938 2.166268 2.504972 1.102513 12 C 2.179799 2.167146 2.497386 3.475343 1.490739 13 H 2.292967 2.901614 3.393221 4.310954 2.152419 14 H 2.900806 2.251420 2.979246 3.816895 2.118222 15 C 3.267047 4.193160 2.704996 3.374500 2.161078 16 C 2.728135 3.795980 3.046636 3.863083 2.913924 17 H 3.345927 4.419763 3.374459 4.050675 2.395346 18 C 4.650157 5.346903 2.890185 3.080719 2.829952 19 H 2.237191 3.668544 3.893367 4.815740 3.614527 20 C 4.049553 4.843518 3.396356 3.900641 3.767310 21 O 4.988910 5.649765 3.311194 3.455896 3.715295 22 O 5.703718 6.286275 3.463051 3.310055 3.370463 23 O 4.728059 5.433792 4.265205 4.701882 4.837958 11 12 13 14 15 11 H 0.000000 12 C 2.211223 0.000000 13 H 2.496049 1.122043 0.000000 14 H 2.596337 1.126159 1.803792 0.000000 15 C 2.561533 2.729478 2.727473 3.796993 0.000000 16 C 3.666839 3.097360 3.266076 4.193567 1.408441 17 H 2.487539 2.665048 2.236170 3.668396 1.093008 18 C 2.960481 3.897933 4.048719 4.844712 1.489134 19 H 4.403026 3.348915 3.345208 4.420054 2.235370 20 C 4.461474 4.320289 4.649414 5.348100 2.329618 21 O 4.114600 4.679196 4.988127 5.651195 2.360264 22 O 3.112617 4.624018 4.727325 5.435005 2.503219 23 O 5.602504 5.304958 5.703009 6.287595 3.538012 16 17 18 19 20 16 C 0.000000 17 H 2.235443 0.000000 18 C 2.329623 2.250917 0.000000 19 H 1.093151 2.699595 3.349366 0.000000 20 C 1.489260 3.349438 2.278708 2.251039 0.000000 21 O 2.360318 3.344644 1.408830 3.344637 1.408761 22 O 3.538033 2.932163 1.220429 4.536478 3.406361 23 O 2.503284 4.536519 3.406402 2.932212 1.220425 21 22 23 21 O 0.000000 22 O 2.234492 0.000000 23 O 2.234488 4.438478 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 -0.842335 -0.697963 1.434895 2 1 0 -0.344772 -1.255419 2.242824 3 6 0 -1.300490 -1.356810 0.295182 4 1 0 -1.152031 -2.444343 0.190901 5 6 0 -2.402611 -0.762412 -0.513866 6 1 0 -2.360179 -1.147597 -1.566881 7 1 0 -3.373146 -1.126729 -0.073903 8 6 0 -0.843437 0.698125 1.434958 9 1 0 -0.346672 1.256221 2.242953 10 6 0 -1.302766 1.356473 0.295587 11 1 0 -1.155051 2.444028 0.190998 12 6 0 -2.403469 0.760692 -0.514228 13 1 0 -2.359992 1.145369 -1.567372 14 1 0 -3.375131 1.124688 -0.076491 15 6 0 0.276780 0.704092 -1.027171 16 6 0 0.276953 -0.704348 -1.026706 17 1 0 -0.145514 1.349475 -1.801649 18 6 0 1.466631 1.139701 -0.244854 19 1 0 -0.144560 -1.350120 -1.801487 20 6 0 1.467353 -1.139006 -0.244456 21 8 0 2.155382 0.000603 0.216536 22 8 0 1.946680 2.219760 0.059242 23 8 0 1.948113 -2.218718 0.059730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586287 0.8587364 0.6512936 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.6996073151 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=899243. SCF Done: E(RAM1) = -0.514906279435E-01 A.U. after 14 cycles Convg = 0.3525D-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 0.000673601 -0.000121487 0.000162158 2 1 -0.000143247 -0.000018705 0.000102339 3 6 0.000086207 0.000379690 -0.000055792 4 1 -0.000121375 0.000103549 -0.000007213 5 6 -0.000549315 -0.000142803 0.000522215 6 1 -0.000016017 -0.000122821 -0.000025485 7 1 0.000562058 0.000013628 -0.000300050 8 6 -0.000489197 0.000086292 -0.000460810 9 1 -0.000023966 -0.000038028 0.000171693 10 6 0.000138549 0.000436517 -0.000055099 11 1 0.000076442 0.000068337 0.000097200 12 6 -0.000204251 -0.000109696 0.000665317 13 1 0.000016746 -0.000090068 -0.000047598 14 1 -0.000002774 0.000108419 -0.000540914 15 6 -0.000778043 -0.000517448 -0.000531003 16 6 0.000731237 -0.000696902 0.000252345 17 1 0.000164871 0.000269210 0.000058504 18 6 0.000004353 -0.000251873 -0.000047080 19 1 -0.000105936 0.000325841 -0.000042539 20 6 -0.000036623 -0.000248613 -0.000073269 21 8 0.000031063 0.000130749 -0.000018558 22 8 -0.000321021 0.000277527 -0.000094308 23 8 0.000306638 0.000158686 0.000267949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778043 RMS 0.000301014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000547172 RMS 0.000066584 Search for a saddle point. Step number 11 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 5 6 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03205 0.00310 0.00695 0.00777 0.01009 Eigenvalues --- 0.01309 0.01383 0.01732 0.01807 0.01815 Eigenvalues --- 0.02328 0.02378 0.02549 0.03088 0.03376 Eigenvalues --- 0.03582 0.03681 0.03904 0.04104 0.04292 Eigenvalues --- 0.04445 0.04855 0.04857 0.05212 0.05773 Eigenvalues --- 0.06418 0.06662 0.07066 0.07322 0.07884 Eigenvalues --- 0.08040 0.08515 0.08944 0.09030 0.10537 Eigenvalues --- 0.12078 0.12666 0.12703 0.14706 0.15342 Eigenvalues --- 0.15936 0.17423 0.17602 0.22440 0.22470 Eigenvalues --- 0.25015 0.25440 0.25581 0.26345 0.27181 Eigenvalues --- 0.27390 0.30900 0.30913 0.31150 0.31760 Eigenvalues --- 0.33591 0.33609 0.36702 0.40680 0.43684 Eigenvalues --- 0.55141 0.95319 0.98396 Eigenvectors required to have negative eigenvalues: R7 R22 R10 R25 R9 1 0.30997 0.30375 0.22150 0.21715 0.17737 R24 R8 R23 D174 R4 1 0.17062 0.13190 0.12864 -0.12384 0.12131 RFO step: Lambda0=4.769056424D-06 Lambda=-3.61396450D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182132 RMS(Int)= 0.00002275 Iteration 2 RMS(Cart)= 0.00001276 RMS(Int)= 0.00001420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07962 0.00010 0.00000 0.00020 0.00020 2.07982 R2 2.63407 -0.00002 0.00000 -0.00106 -0.00105 2.63302 R3 2.63822 0.00055 0.00000 0.00087 0.00087 2.63909 R4 5.11007 -0.00005 0.00000 0.00431 0.00430 5.11436 R5 2.08354 -0.00003 0.00000 -0.00035 -0.00036 2.08318 R6 2.81724 0.00004 0.00000 -0.00066 -0.00065 2.81659 R7 4.07998 -0.00010 0.00000 0.00658 0.00658 4.08656 R8 4.52440 -0.00003 0.00000 0.00937 0.00937 4.53377 R9 5.34482 -0.00003 0.00000 0.00449 0.00449 5.34931 R10 4.83716 -0.00011 0.00000 0.00329 0.00331 4.84047 R11 2.12038 -0.00003 0.00000 0.00091 0.00091 2.12129 R12 2.12813 0.00008 0.00000 -0.00018 -0.00018 2.12795 R13 2.87825 0.00033 0.00000 -0.00116 -0.00114 2.87711 R14 5.15672 -0.00004 0.00000 0.00053 0.00053 5.15724 R15 5.03610 0.00003 0.00000 0.00402 0.00401 5.04011 R16 5.15543 0.00000 0.00000 -0.00868 -0.00867 5.14675 R17 2.07965 0.00010 0.00000 0.00018 0.00018 2.07983 R18 2.63383 0.00000 0.00000 -0.00073 -0.00073 2.63310 R19 5.11170 -0.00005 0.00000 0.00100 0.00099 5.11269 R20 2.08345 -0.00001 0.00000 -0.00029 -0.00029 2.08316 R21 2.81709 0.00004 0.00000 -0.00042 -0.00043 2.81666 R22 4.08385 -0.00012 0.00000 -0.00172 -0.00172 4.08212 R23 4.52655 -0.00003 0.00000 0.00431 0.00431 4.53085 R24 5.34783 -0.00004 0.00000 -0.00138 -0.00139 5.34645 R25 4.84060 -0.00012 0.00000 -0.00406 -0.00405 4.83655 R26 2.12035 -0.00001 0.00000 0.00094 0.00094 2.12129 R27 2.12813 0.00007 0.00000 -0.00027 -0.00027 2.12786 R28 5.15797 -0.00005 0.00000 -0.00272 -0.00272 5.15524 R29 5.03621 0.00003 0.00000 0.00261 0.00260 5.03881 R30 5.15418 -0.00001 0.00000 -0.01088 -0.01088 5.14330 R31 2.66157 0.00046 0.00000 0.00075 0.00073 2.66230 R32 2.06549 -0.00003 0.00000 -0.00025 -0.00025 2.06524 R33 2.81406 0.00003 0.00000 -0.00001 -0.00001 2.81405 R34 2.06576 -0.00008 0.00000 -0.00049 -0.00049 2.06527 R35 2.81429 0.00003 0.00000 -0.00049 -0.00049 2.81381 R36 2.66230 0.00025 0.00000 0.00007 0.00007 2.66237 R37 2.30628 0.00041 0.00000 0.00058 0.00058 2.30686 R38 2.66217 0.00026 0.00000 0.00038 0.00038 2.66256 R39 2.30627 0.00041 0.00000 0.00059 0.00059 2.30686 A1 2.10535 0.00004 0.00000 0.00125 0.00124 2.10660 A2 2.10235 -0.00003 0.00000 -0.00168 -0.00168 2.10068 A3 2.07142 0.00004 0.00000 0.00038 0.00038 2.07179 A4 2.06286 -0.00001 0.00000 0.00032 0.00033 2.06319 A5 1.57353 -0.00001 0.00000 -0.00105 -0.00105 1.57247 A6 2.09359 -0.00001 0.00000 0.00049 0.00048 2.09407 A7 2.09239 -0.00003 0.00000 -0.00017 -0.00017 2.09222 A8 2.16039 0.00001 0.00000 -0.00145 -0.00146 2.15893 A9 1.36735 0.00003 0.00000 0.00017 0.00016 1.36751 A10 2.02805 0.00003 0.00000 0.00118 0.00117 2.02922 A11 1.42520 0.00002 0.00000 -0.00044 -0.00043 1.42477 A12 1.49687 -0.00002 0.00000 -0.00113 -0.00113 1.49574 A13 2.20088 0.00002 0.00000 -0.00265 -0.00265 2.19823 A14 0.87659 -0.00001 0.00000 -0.00136 -0.00136 0.87523 A15 1.92247 0.00000 0.00000 -0.00127 -0.00127 1.92120 A16 1.87142 0.00004 0.00000 0.00456 0.00456 1.87598 A17 1.98150 0.00001 0.00000 0.00063 0.00062 1.98212 A18 1.86312 -0.00006 0.00000 -0.00637 -0.00631 1.85681 A19 1.92099 -0.00001 0.00000 -0.00231 -0.00230 1.91869 A20 0.97499 0.00003 0.00000 -0.00420 -0.00419 0.97079 A21 1.89981 0.00001 0.00000 0.00457 0.00448 1.90429 A22 2.75596 0.00001 0.00000 0.00356 0.00346 2.75942 A23 2.58230 0.00000 0.00000 -0.00507 -0.00506 2.57724 A24 1.55003 0.00000 0.00000 -0.00069 -0.00070 1.54933 A25 1.79352 -0.00002 0.00000 -0.00127 -0.00128 1.79225 A26 2.10227 -0.00003 0.00000 -0.00158 -0.00158 2.10069 A27 2.06301 -0.00002 0.00000 0.00022 0.00022 2.06323 A28 1.57263 -0.00001 0.00000 0.00102 0.00102 1.57366 A29 2.10530 0.00004 0.00000 0.00123 0.00123 2.10654 A30 2.07171 0.00004 0.00000 -0.00019 -0.00019 2.07152 A31 2.09363 -0.00001 0.00000 0.00010 0.00010 2.09374 A32 2.09282 -0.00004 0.00000 -0.00065 -0.00064 2.09218 A33 2.15933 0.00002 0.00000 0.00093 0.00093 2.16026 A34 1.36681 0.00003 0.00000 0.00142 0.00142 1.36823 A35 2.02821 0.00003 0.00000 0.00068 0.00067 2.02888 A36 1.42538 0.00001 0.00000 -0.00071 -0.00071 1.42467 A37 1.49706 -0.00002 0.00000 -0.00144 -0.00144 1.49562 A38 2.19964 0.00002 0.00000 -0.00030 -0.00030 2.19933 A39 0.87602 0.00000 0.00000 -0.00023 -0.00023 0.87579 A40 1.98134 0.00003 0.00000 0.00049 0.00049 1.98183 A41 1.92095 -0.00001 0.00000 -0.00236 -0.00235 1.91859 A42 1.90034 0.00000 0.00000 0.00427 0.00420 1.90454 A43 1.54955 0.00002 0.00000 0.00105 0.00105 1.55060 A44 1.79319 0.00000 0.00000 0.00054 0.00053 1.79372 A45 1.92223 -0.00001 0.00000 -0.00126 -0.00126 1.92097 A46 1.87207 0.00004 0.00000 0.00488 0.00489 1.87696 A47 1.86236 -0.00005 0.00000 -0.00619 -0.00616 1.85620 A48 0.97401 0.00002 0.00000 -0.00400 -0.00400 0.97001 A49 2.75713 0.00000 0.00000 0.00170 0.00159 2.75872 A50 2.58182 -0.00001 0.00000 -0.00646 -0.00647 2.57535 A51 0.84617 0.00001 0.00000 0.00004 0.00004 0.84622 A52 0.95493 0.00001 0.00000 -0.00023 -0.00023 0.95470 A53 1.34926 0.00001 0.00000 0.00077 0.00077 1.35003 A54 1.56834 0.00001 0.00000 0.00023 0.00023 1.56857 A55 2.07860 0.00005 0.00000 0.00285 0.00285 2.08145 A56 1.42363 0.00002 0.00000 0.00050 0.00050 1.42413 A57 0.88381 0.00001 0.00000 0.00145 0.00145 0.88526 A58 1.87734 0.00001 0.00000 0.00025 0.00025 1.87759 A59 0.86012 0.00003 0.00000 0.00066 0.00066 0.86077 A60 0.98112 0.00003 0.00000 0.00183 0.00182 0.98294 A61 2.31742 0.00002 0.00000 0.00067 0.00067 2.31809 A62 1.28693 0.00005 0.00000 0.00298 0.00298 1.28991 A63 1.56889 0.00000 0.00000 -0.00030 -0.00030 1.56859 A64 1.59159 -0.00001 0.00000 0.00010 0.00010 1.59169 A65 2.31831 0.00003 0.00000 0.00032 0.00032 2.31863 A66 1.73349 -0.00002 0.00000 -0.00072 -0.00072 1.73277 A67 0.91552 0.00004 0.00000 0.00191 0.00191 0.91743 A68 2.54842 0.00003 0.00000 0.00151 0.00151 2.54993 A69 2.20278 -0.00004 0.00000 -0.00140 -0.00140 2.20138 A70 1.86738 0.00001 0.00000 -0.00007 -0.00007 1.86731 A71 2.10393 -0.00001 0.00000 -0.00039 -0.00039 2.10354 A72 0.84666 0.00000 0.00000 -0.00085 -0.00085 0.84581 A73 0.95516 0.00000 0.00000 -0.00086 -0.00085 0.95431 A74 1.34951 0.00000 0.00000 -0.00022 -0.00022 1.34929 A75 1.56869 0.00001 0.00000 -0.00020 -0.00020 1.56849 A76 2.07943 0.00005 0.00000 0.00132 0.00132 2.08075 A77 1.42366 0.00002 0.00000 0.00022 0.00022 1.42387 A78 0.88392 0.00000 0.00000 0.00063 0.00063 0.88455 A79 1.87792 0.00001 0.00000 -0.00049 -0.00049 1.87743 A80 0.86052 0.00002 0.00000 -0.00018 -0.00018 0.86034 A81 0.98136 0.00002 0.00000 0.00071 0.00071 0.98206 A82 2.31835 0.00001 0.00000 -0.00080 -0.00080 2.31756 A83 1.28733 0.00005 0.00000 0.00222 0.00222 1.28956 A84 1.56877 0.00000 0.00000 -0.00032 -0.00032 1.56845 A85 1.59202 -0.00001 0.00000 -0.00046 -0.00045 1.59156 A86 2.31852 0.00003 0.00000 -0.00050 -0.00050 2.31802 A87 1.73381 -0.00002 0.00000 -0.00073 -0.00073 1.73308 A88 0.91594 0.00004 0.00000 0.00131 0.00131 0.91724 A89 2.54855 0.00002 0.00000 0.00038 0.00037 2.54892 A90 2.20243 -0.00004 0.00000 -0.00077 -0.00077 2.20166 A91 1.86725 0.00001 0.00000 0.00018 0.00019 1.86744 A92 2.10375 -0.00001 0.00000 -0.00007 -0.00008 2.10368 A93 2.06896 -0.00003 0.00000 -0.00113 -0.00113 2.06782 A94 1.84373 0.00005 0.00000 0.00220 0.00220 1.84593 A95 1.90303 -0.00006 0.00000 -0.00022 -0.00022 1.90281 A96 2.35191 0.00002 0.00000 -0.00009 -0.00009 2.35183 A97 2.02823 0.00004 0.00000 0.00030 0.00030 2.02852 A98 2.06895 -0.00003 0.00000 -0.00084 -0.00084 2.06811 A99 1.84400 0.00004 0.00000 0.00112 0.00112 1.84512 A100 1.90304 -0.00006 0.00000 -0.00025 -0.00025 1.90279 A101 2.35182 0.00001 0.00000 0.00022 0.00022 2.35204 A102 2.02831 0.00004 0.00000 0.00002 0.00002 2.02833 A103 1.88402 0.00008 0.00000 0.00034 0.00034 1.88437 D1 -0.01587 -0.00001 0.00000 -0.00190 -0.00190 -0.01777 D2 2.72013 -0.00004 0.00000 0.00253 0.00253 2.72266 D3 -1.77177 -0.00003 0.00000 -0.00064 -0.00064 -1.77241 D4 -1.37925 0.00000 0.00000 -0.00049 -0.00049 -1.37974 D5 2.95646 -0.00001 0.00000 -0.00278 -0.00277 2.95369 D6 -0.59072 -0.00004 0.00000 0.00165 0.00166 -0.58907 D7 1.20056 -0.00003 0.00000 -0.00152 -0.00152 1.19905 D8 1.59308 -0.00001 0.00000 -0.00136 -0.00136 1.59172 D9 0.00007 0.00000 0.00000 -0.00046 -0.00046 -0.00039 D10 2.97282 0.00000 0.00000 -0.00122 -0.00122 2.97160 D11 2.16302 0.00003 0.00000 -0.00060 -0.00060 2.16242 D12 -2.97257 0.00000 0.00000 0.00012 0.00012 -2.97245 D13 0.00019 0.00000 0.00000 -0.00064 -0.00064 -0.00046 D14 -0.80961 0.00003 0.00000 -0.00002 -0.00002 -0.80963 D15 -2.16319 -0.00003 0.00000 0.00049 0.00049 -2.16270 D16 0.80956 -0.00003 0.00000 -0.00027 -0.00027 0.80929 D17 -0.00023 0.00000 0.00000 0.00035 0.00035 0.00012 D18 1.38223 0.00002 0.00000 0.00170 0.00170 1.38394 D19 2.49672 0.00004 0.00000 0.00230 0.00230 2.49902 D20 2.35660 0.00004 0.00000 0.00260 0.00260 2.35920 D21 -2.18818 0.00002 0.00000 0.00190 0.00191 -2.18628 D22 1.78343 0.00004 0.00000 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-0.00178 -0.00178 -0.00076 D168 2.65134 -0.00008 0.00000 -0.00311 -0.00311 2.64823 D169 1.41586 0.00003 0.00000 0.00094 0.00094 1.41681 D170 1.86253 0.00003 0.00000 0.00023 0.00023 1.86276 D171 1.85451 0.00003 0.00000 0.00003 0.00004 1.85455 D172 2.37081 0.00003 0.00000 0.00009 0.00009 2.37090 D173 2.76199 0.00003 0.00000 0.00071 0.00071 2.76271 D174 -2.65070 0.00008 0.00000 0.00212 0.00212 -2.64858 D175 -0.00038 0.00000 0.00000 0.00079 0.00079 0.00041 D176 1.51774 -0.00001 0.00000 -0.00119 -0.00119 1.51655 D177 -1.62961 -0.00004 0.00000 -0.00396 -0.00396 -1.63358 D178 2.35457 0.00001 0.00000 -0.00103 -0.00103 2.35355 D179 -0.79278 -0.00003 0.00000 -0.00379 -0.00380 -0.79657 D180 1.88393 0.00000 0.00000 -0.00134 -0.00133 1.88260 D181 -1.26343 -0.00004 0.00000 -0.00410 -0.00410 -1.26753 D182 2.42328 0.00002 0.00000 -0.00052 -0.00052 2.42276 D183 -0.72407 -0.00002 0.00000 -0.00329 -0.00329 -0.72736 D184 -0.00514 -0.00002 0.00000 -0.00160 -0.00160 -0.00674 D185 3.13069 -0.00005 0.00000 -0.00437 -0.00437 3.12632 D186 -2.69023 0.00007 0.00000 0.00238 0.00238 -2.68784 D187 0.44560 0.00003 0.00000 -0.00039 -0.00039 0.44522 D188 -1.51749 0.00000 0.00000 0.00044 0.00044 -1.51705 D189 1.62985 0.00004 0.00000 0.00277 0.00277 1.63262 D190 -2.35486 0.00000 0.00000 0.00122 0.00122 -2.35364 D191 0.79249 0.00003 0.00000 0.00355 0.00355 0.79604 D192 -1.88392 0.00000 0.00000 0.00107 0.00106 -1.88286 D193 1.26343 0.00004 0.00000 0.00340 0.00339 1.26682 D194 -2.42348 -0.00002 0.00000 0.00102 0.00102 -2.42247 D195 0.72386 0.00002 0.00000 0.00335 0.00335 0.72721 D196 0.00578 0.00001 0.00000 0.00027 0.00027 0.00605 D197 -3.13006 0.00005 0.00000 0.00259 0.00260 -3.12746 D198 2.68951 -0.00007 0.00000 -0.00122 -0.00122 2.68829 D199 -0.44633 -0.00003 0.00000 0.00111 0.00111 -0.44522 D200 0.92837 -0.00003 0.00000 0.00143 0.00143 0.92980 D201 0.00876 0.00003 0.00000 0.00177 0.00177 0.01053 D202 -3.12827 0.00006 0.00000 0.00396 0.00396 -3.12431 D203 -0.92809 0.00002 0.00000 -0.00224 -0.00224 -0.93034 D204 -0.00900 -0.00003 0.00000 -0.00127 -0.00128 -0.01027 D205 3.12804 -0.00006 0.00000 -0.00312 -0.00312 3.12492 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.015726 0.001800 NO RMS Displacement 0.001824 0.001200 NO Predicted change in Energy=-1.588929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011874 -0.016806 0.002164 2 1 0 -0.004463 -0.055839 1.102040 3 6 0 1.181313 0.021351 -0.716324 4 1 0 2.145778 0.029533 -0.182500 5 6 0 1.213099 -0.454189 -2.128543 6 1 0 2.066957 0.025128 -2.677421 7 1 0 1.428554 -1.559268 -2.108675 8 6 0 -1.205619 0.203643 -0.688288 9 1 0 -2.149262 0.339863 -0.138474 10 6 0 -1.138491 0.450308 -2.058011 11 1 0 -2.032970 0.800442 -2.598851 12 6 0 -0.088232 -0.213595 -2.881309 13 1 0 0.111441 0.387212 -3.808270 14 1 0 -0.502440 -1.201887 -3.227179 15 6 0 -0.103593 2.341876 -1.926570 16 6 0 1.100913 2.120378 -1.230222 17 1 0 -0.212217 2.446887 -3.008954 18 6 0 -1.013519 3.071600 -1.000803 19 1 0 2.094178 2.022067 -1.675393 20 6 0 0.934978 2.712672 0.125794 21 8 0 -0.355269 3.269252 0.229053 22 8 0 -2.147075 3.517007 -1.083651 23 8 0 1.647890 2.817421 1.111181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100594 0.000000 3 C 1.393332 2.172204 0.000000 4 H 2.166036 2.506166 1.102373 0.000000 5 C 2.496352 3.475314 1.490474 2.211552 0.000000 6 H 3.391677 4.310646 2.151810 2.496170 1.122536 7 H 2.984905 3.823941 2.120878 2.597855 1.126061 8 C 1.396548 2.171493 2.394047 3.393817 2.890895 9 H 2.171501 2.509107 3.395303 4.306461 3.987024 10 C 2.394114 3.395310 2.713967 3.805393 2.520529 11 H 3.393818 4.306351 3.805589 4.888250 3.511731 12 C 2.891189 3.987352 2.520735 3.511906 1.522500 13 H 3.833776 4.931619 3.292205 4.172849 2.177863 14 H 3.474726 4.505945 3.261246 4.218948 2.170052 15 C 3.048246 3.864110 2.915564 3.667203 3.097168 16 C 2.706405 3.375978 2.162515 2.561464 2.729096 17 H 3.895735 4.817372 3.616808 4.403700 3.350058 18 C 3.398159 3.901413 3.768585 4.461496 4.319816 19 H 3.377374 4.054149 2.399167 2.490298 2.667113 20 C 2.891689 3.082249 2.830734 2.959783 3.897230 21 O 3.311733 3.455633 3.715330 4.113440 4.677825 22 O 4.269182 4.704600 4.840734 5.603850 5.305937 23 O 3.466638 3.314511 3.372755 3.113490 4.624748 6 7 8 9 10 6 H 0.000000 7 H 1.800373 0.000000 8 C 3.833833 3.473359 0.000000 9 H 4.931715 4.504348 1.100596 0.000000 10 C 3.292316 3.260472 1.393374 2.172206 0.000000 11 H 4.173330 4.217896 2.165856 2.505816 1.102359 12 C 2.177935 2.169894 2.496395 3.475242 1.490513 13 H 2.287786 2.900378 3.391553 4.310501 2.151678 14 H 2.899931 2.259980 2.985958 3.824802 2.121618 15 C 3.262267 4.195182 2.705521 3.374923 2.160166 16 C 2.723545 3.797212 3.047566 3.863391 2.913640 17 H 3.342074 4.421753 3.377052 4.053560 2.397625 18 C 4.645575 5.351264 2.891322 3.081544 2.829218 19 H 2.234406 3.668344 3.894831 4.816505 3.614827 20 C 4.045032 4.846230 3.397074 3.900333 3.766507 21 O 4.983885 5.653458 3.310976 3.454679 3.713562 22 O 5.700121 6.293199 3.467136 3.314757 3.372130 23 O 4.725042 5.437921 4.267603 4.703009 4.838484 11 12 13 14 15 11 H 0.000000 12 C 2.211347 0.000000 13 H 2.496387 1.122539 0.000000 14 H 2.597429 1.126017 1.799930 0.000000 15 C 2.559390 2.728038 2.721717 3.795907 0.000000 16 C 3.665597 3.096382 3.260253 4.194761 1.408828 17 H 2.488796 2.666426 2.232918 3.666797 1.092877 18 C 2.958242 3.896788 4.043926 4.845682 1.489129 19 H 4.402102 3.348931 3.339636 4.420899 2.235077 20 C 4.459712 4.318874 4.643581 5.350923 2.329876 21 O 4.111781 4.677165 4.982363 5.653165 2.360101 22 O 3.112648 4.624694 4.724411 5.437600 2.503450 23 O 5.601899 5.304824 5.698034 6.292863 3.538611 16 17 18 19 20 16 C 0.000000 17 H 2.234906 0.000000 18 C 2.329866 2.250560 0.000000 19 H 1.092894 2.697835 3.348786 0.000000 20 C 1.489002 3.348633 2.279187 2.250545 0.000000 21 O 2.360055 3.343865 1.408866 3.343976 1.408964 22 O 3.538570 2.931829 1.220738 4.535772 3.407164 23 O 2.503442 4.535725 3.407078 2.932022 1.220739 21 22 23 21 O 0.000000 22 O 2.234981 0.000000 23 O 2.234938 4.439422 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 0.845712 0.698642 1.435632 2 1 0 0.348573 1.255429 2.244426 3 6 0 1.303995 1.356804 0.296258 4 1 0 1.155091 2.443962 0.190702 5 6 0 2.403014 0.759801 -0.514456 6 1 0 2.355884 1.142578 -1.568661 7 1 0 3.377444 1.127419 -0.086255 8 6 0 0.844489 -0.697906 1.435766 9 1 0 0.346695 -1.253677 2.244859 10 6 0 1.301103 -1.357161 0.296302 11 1 0 1.151199 -2.444286 0.191973 12 6 0 2.401483 -0.762698 -0.514505 13 1 0 2.352952 -1.145207 -1.568746 14 1 0 3.375578 -1.132560 -0.087589 15 6 0 -0.277528 -0.704899 -1.026118 16 6 0 -0.276950 0.703929 -1.026934 17 1 0 0.141744 -1.349895 -1.802373 18 6 0 -1.467596 -1.139062 -0.243337 19 1 0 0.143361 1.347939 -1.803469 20 6 0 -1.466192 1.140124 -0.244268 21 8 0 -2.154281 0.001083 0.218656 22 8 0 -1.950409 -2.218823 0.058671 23 8 0 -1.947522 2.220598 0.057561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580188 0.8583744 0.6510787 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.6502912222 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=899243. SCF Done: E(RAM1) = -0.515036661943E-01 A.U. after 18 cycles Convg = 0.8304D-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 0.000274084 0.000004060 0.000277969 2 1 -0.000028961 -0.000040258 0.000047549 3 6 0.000041560 0.000228339 -0.000087026 4 1 -0.000023554 0.000028623 -0.000003641 5 6 0.000386973 0.000004064 -0.000012433 6 1 -0.000010063 0.000035706 0.000032661 7 1 -0.000048851 -0.000054864 0.000054024 8 6 -0.000363219 0.000090685 -0.000016458 9 1 -0.000035092 -0.000031410 0.000045825 10 6 0.000000552 0.000044621 -0.000126402 11 1 -0.000011221 0.000046102 0.000003598 12 6 -0.000078228 0.000187949 -0.000355476 13 1 0.000001794 0.000056388 0.000011589 14 1 -0.000075011 -0.000064943 0.000138222 15 6 -0.000115947 -0.000350769 -0.000090705 16 6 0.000109236 -0.000436446 0.000024467 17 1 0.000038799 0.000109916 -0.000061170 18 6 -0.000394945 0.000057578 0.000012494 19 1 0.000009413 0.000072184 -0.000027004 20 6 0.000167722 -0.000077307 0.000354243 21 8 0.000012493 0.000127022 0.000020114 22 8 0.000323183 -0.000073874 0.000032573 23 8 -0.000180716 0.000036635 -0.000275013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436446 RMS 0.000155717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000329267 RMS 0.000041312 Search for a saddle point. Step number 12 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 5 6 7 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02656 0.00278 0.00720 0.00759 0.00897 Eigenvalues --- 0.01217 0.01385 0.01578 0.01809 0.01819 Eigenvalues --- 0.02324 0.02379 0.02531 0.03088 0.03366 Eigenvalues --- 0.03583 0.03682 0.03912 0.04104 0.04286 Eigenvalues --- 0.04444 0.04852 0.04857 0.05201 0.05771 Eigenvalues --- 0.06413 0.06652 0.07074 0.07318 0.07873 Eigenvalues --- 0.08038 0.08521 0.09085 0.09106 0.10637 Eigenvalues --- 0.12087 0.12668 0.12724 0.14678 0.15338 Eigenvalues --- 0.15917 0.17430 0.17628 0.22442 0.22451 Eigenvalues --- 0.25025 0.25443 0.25587 0.26354 0.27169 Eigenvalues --- 0.27395 0.30902 0.30913 0.31159 0.31797 Eigenvalues --- 0.33591 0.33610 0.36722 0.40683 0.43917 Eigenvalues --- 0.55837 0.95319 0.98623 Eigenvectors required to have negative eigenvalues: R22 R7 R25 R10 R24 1 0.30683 0.30320 0.22201 0.21799 0.17287 R9 R23 D174 D199 R8 1 0.17281 0.12773 -0.12594 0.12431 0.12385 RFO step: Lambda0=1.003362758D-06 Lambda=-3.42725548D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058388 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07982 0.00005 0.00000 0.00014 0.00014 2.07996 R2 2.63302 0.00008 0.00000 -0.00039 -0.00039 2.63263 R3 2.63909 0.00033 0.00000 0.00111 0.00111 2.64020 R4 5.11436 0.00000 0.00000 0.00038 0.00038 5.11474 R5 2.08318 -0.00001 0.00000 -0.00010 -0.00010 2.08309 R6 2.81659 0.00006 0.00000 0.00011 0.00011 2.81670 R7 4.08656 -0.00007 0.00000 -0.00083 -0.00083 4.08573 R8 4.53377 -0.00003 0.00000 -0.00009 -0.00009 4.53368 R9 5.34931 -0.00001 0.00000 -0.00117 -0.00117 5.34814 R10 4.84047 -0.00004 0.00000 -0.00043 -0.00043 4.84004 R11 2.12129 -0.00003 0.00000 -0.00021 -0.00021 2.12107 R12 2.12795 0.00005 0.00000 0.00013 0.00013 2.12807 R13 2.87711 0.00029 0.00000 0.00094 0.00094 2.87805 R14 5.15724 -0.00003 0.00000 -0.00291 -0.00291 5.15433 R15 5.04011 -0.00003 0.00000 -0.00281 -0.00281 5.03730 R16 5.14675 -0.00002 0.00000 -0.00540 -0.00540 5.14136 R17 2.07983 0.00005 0.00000 0.00013 0.00013 2.07996 R18 2.63310 0.00012 0.00000 -0.00029 -0.00029 2.63280 R19 5.11269 0.00003 0.00000 0.00246 0.00247 5.11516 R20 2.08316 0.00001 0.00000 0.00004 0.00004 2.08319 R21 2.81666 0.00005 0.00000 0.00005 0.00005 2.81672 R22 4.08212 -0.00004 0.00000 0.00452 0.00452 4.08664 R23 4.53085 0.00000 0.00000 0.00381 0.00381 4.53466 R24 5.34645 0.00001 0.00000 0.00248 0.00248 5.34893 R25 4.83655 -0.00001 0.00000 0.00433 0.00432 4.84087 R26 2.12129 -0.00001 0.00000 -0.00009 -0.00008 2.12121 R27 2.12786 0.00004 0.00000 0.00017 0.00017 2.12803 R28 5.15524 -0.00004 0.00000 -0.00107 -0.00107 5.15418 R29 5.03881 -0.00003 0.00000 -0.00145 -0.00145 5.03737 R30 5.14330 -0.00003 0.00000 -0.00309 -0.00309 5.14021 R31 2.66230 0.00015 0.00000 -0.00057 -0.00057 2.66173 R32 2.06524 0.00006 0.00000 0.00015 0.00015 2.06539 R33 2.81405 0.00007 0.00000 0.00017 0.00017 2.81421 R34 2.06527 0.00002 0.00000 0.00002 0.00002 2.06529 R35 2.81381 0.00007 0.00000 0.00039 0.00039 2.81420 R36 2.66237 0.00006 0.00000 0.00004 0.00004 2.66241 R37 2.30686 -0.00033 0.00000 -0.00056 -0.00056 2.30630 R38 2.66256 0.00006 0.00000 -0.00018 -0.00018 2.66238 R39 2.30686 -0.00032 0.00000 -0.00055 -0.00055 2.30631 A1 2.10660 0.00003 0.00000 0.00028 0.00028 2.10688 A2 2.10068 -0.00001 0.00000 -0.00026 -0.00026 2.10042 A3 2.07179 0.00003 0.00000 0.00041 0.00041 2.07220 A4 2.06319 -0.00002 0.00000 0.00006 0.00006 2.06325 A5 1.57247 -0.00001 0.00000 0.00054 0.00054 1.57301 A6 2.09407 -0.00003 0.00000 -0.00035 -0.00035 2.09372 A7 2.09222 0.00003 0.00000 0.00073 0.00073 2.09295 A8 2.15893 0.00001 0.00000 0.00064 0.00064 2.15957 A9 1.36751 -0.00002 0.00000 0.00040 0.00040 1.36791 A10 2.02922 -0.00001 0.00000 -0.00032 -0.00032 2.02890 A11 1.42477 0.00001 0.00000 0.00016 0.00016 1.42493 A12 1.49574 0.00001 0.00000 0.00005 0.00005 1.49579 A13 2.19823 0.00001 0.00000 -0.00074 -0.00074 2.19749 A14 0.87523 0.00003 0.00000 0.00019 0.00019 0.87542 A15 1.92120 -0.00001 0.00000 -0.00025 -0.00025 1.92095 A16 1.87598 0.00000 0.00000 -0.00042 -0.00042 1.87556 A17 1.98212 -0.00002 0.00000 -0.00015 -0.00015 1.98197 A18 1.85681 0.00000 0.00000 0.00103 0.00103 1.85784 A19 1.91869 0.00000 0.00000 0.00019 0.00019 1.91889 A20 0.97079 0.00000 0.00000 -0.00148 -0.00148 0.96931 A21 1.90429 0.00003 0.00000 -0.00033 -0.00033 1.90396 A22 2.75942 -0.00001 0.00000 0.00002 0.00002 2.75944 A23 2.57724 -0.00001 0.00000 -0.00033 -0.00033 2.57691 A24 1.54933 -0.00002 0.00000 0.00037 0.00037 1.54970 A25 1.79225 -0.00002 0.00000 0.00062 0.00062 1.79287 A26 2.10069 0.00000 0.00000 -0.00030 -0.00030 2.10039 A27 2.06323 -0.00003 0.00000 0.00006 0.00006 2.06329 A28 1.57366 -0.00002 0.00000 -0.00087 -0.00087 1.57279 A29 2.10654 0.00003 0.00000 0.00033 0.00033 2.10686 A30 2.07152 0.00003 0.00000 0.00069 0.00069 2.07222 A31 2.09374 -0.00002 0.00000 0.00002 0.00002 2.09376 A32 2.09218 0.00002 0.00000 0.00087 0.00086 2.09304 A33 2.16026 0.00001 0.00000 -0.00100 -0.00100 2.15926 A34 1.36823 -0.00002 0.00000 -0.00047 -0.00047 1.36776 A35 2.02888 0.00001 0.00000 0.00015 0.00015 2.02903 A36 1.42467 0.00000 0.00000 0.00026 0.00026 1.42493 A37 1.49562 0.00001 0.00000 0.00017 0.00017 1.49579 A38 2.19933 0.00000 0.00000 -0.00235 -0.00235 2.19699 A39 0.87579 0.00002 0.00000 -0.00054 -0.00054 0.87525 A40 1.98183 0.00000 0.00000 0.00017 0.00017 1.98200 A41 1.91859 0.00000 0.00000 0.00021 0.00021 1.91880 A42 1.90454 0.00003 0.00000 -0.00020 -0.00020 1.90434 A43 1.55060 -0.00001 0.00000 -0.00068 -0.00068 1.54992 A44 1.79372 -0.00001 0.00000 -0.00050 -0.00050 1.79322 A45 1.92097 0.00000 0.00000 0.00010 0.00010 1.92107 A46 1.87696 -0.00003 0.00000 -0.00164 -0.00164 1.87532 A47 1.85620 0.00001 0.00000 0.00141 0.00141 1.85761 A48 0.97001 -0.00001 0.00000 -0.00116 -0.00115 0.96886 A49 2.75872 -0.00003 0.00000 0.00053 0.00053 2.75925 A50 2.57535 -0.00002 0.00000 0.00075 0.00075 2.57610 A51 0.84622 0.00002 0.00000 -0.00064 -0.00064 0.84558 A52 0.95470 0.00004 0.00000 0.00008 0.00008 0.95477 A53 1.35003 0.00004 0.00000 0.00012 0.00012 1.35015 A54 1.56857 0.00002 0.00000 0.00008 0.00008 1.56864 A55 2.08145 0.00003 0.00000 -0.00048 -0.00048 2.08097 A56 1.42413 -0.00003 0.00000 -0.00049 -0.00049 1.42364 A57 0.88526 0.00001 0.00000 0.00029 0.00028 0.88554 A58 1.87759 0.00002 0.00000 -0.00006 -0.00006 1.87753 A59 0.86077 0.00002 0.00000 -0.00017 -0.00017 0.86061 A60 0.98294 0.00002 0.00000 -0.00009 -0.00009 0.98285 A61 2.31809 0.00003 0.00000 -0.00049 -0.00049 2.31760 A62 1.28991 0.00001 0.00000 0.00001 0.00001 1.28992 A63 1.56859 0.00000 0.00000 -0.00048 -0.00048 1.56811 A64 1.59169 0.00001 0.00000 0.00003 0.00003 1.59172 A65 2.31863 0.00002 0.00000 -0.00042 -0.00042 2.31821 A66 1.73277 0.00001 0.00000 0.00039 0.00039 1.73316 A67 0.91743 0.00000 0.00000 -0.00042 -0.00042 0.91701 A68 2.54993 0.00002 0.00000 -0.00061 -0.00061 2.54932 A69 2.20138 -0.00001 0.00000 0.00050 0.00050 2.20188 A70 1.86731 -0.00002 0.00000 0.00010 0.00010 1.86741 A71 2.10354 0.00001 0.00000 -0.00018 -0.00018 2.10335 A72 0.84581 0.00001 0.00000 -0.00019 -0.00019 0.84562 A73 0.95431 0.00004 0.00000 0.00043 0.00043 0.95473 A74 1.34929 0.00003 0.00000 0.00070 0.00070 1.34999 A75 1.56849 0.00002 0.00000 0.00025 0.00025 1.56874 A76 2.08075 0.00003 0.00000 0.00016 0.00016 2.08090 A77 1.42387 -0.00002 0.00000 -0.00024 -0.00024 1.42364 A78 0.88455 0.00001 0.00000 0.00079 0.00079 0.88534 A79 1.87743 0.00002 0.00000 0.00020 0.00020 1.87763 A80 0.86034 0.00001 0.00000 0.00026 0.00026 0.86060 A81 0.98206 0.00001 0.00000 0.00056 0.00056 0.98262 A82 2.31756 0.00002 0.00000 0.00020 0.00020 2.31776 A83 1.28956 0.00001 0.00000 0.00029 0.00029 1.28984 A84 1.56845 0.00000 0.00000 -0.00035 -0.00035 1.56810 A85 1.59156 0.00002 0.00000 0.00028 0.00028 1.59184 A86 2.31802 0.00002 0.00000 0.00014 0.00014 2.31816 A87 1.73308 0.00002 0.00000 0.00032 0.00032 1.73339 A88 0.91724 0.00000 0.00000 -0.00032 -0.00032 0.91692 A89 2.54892 0.00001 0.00000 0.00017 0.00017 2.54909 A90 2.20166 -0.00001 0.00000 0.00014 0.00014 2.20180 A91 1.86744 -0.00002 0.00000 -0.00007 -0.00007 1.86737 A92 2.10368 0.00001 0.00000 -0.00021 -0.00021 2.10346 A93 2.06782 0.00003 0.00000 0.00062 0.00062 2.06844 A94 1.84593 0.00002 0.00000 -0.00004 -0.00004 1.84589 A95 1.90281 0.00002 0.00000 0.00002 0.00002 1.90283 A96 2.35183 0.00001 0.00000 -0.00001 -0.00001 2.35182 A97 2.02852 -0.00002 0.00000 -0.00002 -0.00002 2.02850 A98 2.06811 0.00002 0.00000 0.00034 0.00034 2.06844 A99 1.84512 0.00002 0.00000 0.00078 0.00078 1.84590 A100 1.90279 0.00002 0.00000 0.00009 0.00009 1.90287 A101 2.35204 0.00000 0.00000 -0.00032 -0.00032 2.35172 A102 2.02833 -0.00002 0.00000 0.00022 0.00022 2.02855 A103 1.88437 0.00000 0.00000 -0.00013 -0.00013 1.88424 D1 -0.01777 0.00000 0.00000 0.00039 0.00039 -0.01738 D2 2.72266 -0.00001 0.00000 0.00049 0.00049 2.72315 D3 -1.77241 0.00000 0.00000 -0.00001 -0.00001 -1.77242 D4 -1.37974 -0.00001 0.00000 -0.00004 -0.00004 -1.37978 D5 2.95369 0.00000 0.00000 0.00090 0.00090 2.95460 D6 -0.58907 -0.00002 0.00000 0.00101 0.00101 -0.58806 D7 1.19905 0.00000 0.00000 0.00051 0.00051 1.19955 D8 1.59172 -0.00001 0.00000 0.00048 0.00048 1.59219 D9 -0.00039 0.00000 0.00000 0.00049 0.00049 0.00010 D10 2.97160 0.00000 0.00000 0.00107 0.00107 2.97267 D11 2.16242 0.00003 0.00000 0.00061 0.00061 2.16304 D12 -2.97245 0.00000 0.00000 -0.00007 -0.00007 -2.97252 D13 -0.00046 0.00000 0.00000 0.00050 0.00050 0.00005 D14 -0.80963 0.00003 0.00000 0.00004 0.00005 -0.80959 D15 -2.16270 -0.00002 0.00000 -0.00028 -0.00028 -2.16298 D16 0.80929 -0.00002 0.00000 0.00029 0.00029 0.80959 D17 0.00012 0.00000 0.00000 -0.00016 -0.00016 -0.00005 D18 1.38394 0.00001 0.00000 -0.00020 -0.00020 1.38374 D19 2.49902 0.00000 0.00000 -0.00004 -0.00004 2.49898 D20 2.35920 0.00000 0.00000 -0.00013 -0.00013 2.35907 D21 -2.18628 0.00001 0.00000 0.00011 0.00011 -2.18617 D22 1.78578 -0.00001 0.00000 -0.00034 -0.00034 1.78543 D23 -0.31515 -0.00001 0.00000 0.00001 0.00001 -0.31514 D24 -2.71319 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0.00143 0.00143 -0.40381 D43 1.47922 0.00000 0.00000 0.00064 0.00064 1.47986 D44 -2.49233 0.00001 0.00000 0.00203 0.00203 -2.49030 D45 2.12316 -0.00001 0.00000 -0.00013 -0.00013 2.12303 D46 -1.84839 0.00000 0.00000 0.00126 0.00126 -1.84713 D47 -0.00001 -0.00001 0.00000 -0.00062 -0.00062 -0.00063 D48 2.16045 -0.00002 0.00000 -0.00021 -0.00021 2.16024 D49 -2.09337 0.00001 0.00000 0.00149 0.00148 -2.09189 D50 0.82399 -0.00002 0.00000 0.00115 0.00115 0.82513 D51 1.15341 0.00000 0.00000 0.00115 0.00115 1.15456 D52 -2.16105 0.00001 0.00000 -0.00033 -0.00033 -2.16139 D53 -0.00060 0.00000 0.00000 0.00008 0.00008 -0.00052 D54 2.02876 0.00003 0.00000 0.00178 0.00178 2.03054 D55 -1.33706 0.00000 0.00000 0.00144 0.00144 -1.33562 D56 -1.00764 0.00001 0.00000 0.00145 0.00145 -1.00620 D57 2.09213 -0.00001 0.00000 -0.00149 -0.00149 2.09064 D58 -2.03060 -0.00001 0.00000 -0.00108 -0.00108 -2.03168 D59 -0.00124 0.00001 0.00000 0.00062 0.00062 -0.00062 D60 2.91612 -0.00001 0.00000 0.00028 0.00028 2.91640 D61 -3.03764 0.00000 0.00000 0.00029 0.00029 -3.03736 D62 -0.82425 0.00001 0.00000 -0.00160 -0.00160 -0.82584 D63 1.33621 0.00000 0.00000 -0.00118 -0.00118 1.33503 D64 -2.91761 0.00003 0.00000 0.00051 0.00051 -2.91710 D65 -0.00025 0.00000 0.00000 0.00017 0.00017 -0.00008 D66 0.32917 0.00001 0.00000 0.00018 0.00018 0.32935 D67 -1.15360 0.00000 0.00000 -0.00173 -0.00173 -1.15532 D68 1.00686 -0.00001 0.00000 -0.00131 -0.00131 1.00555 D69 3.03622 0.00002 0.00000 0.00039 0.00038 3.03660 D70 -0.32960 -0.00001 0.00000 0.00004 0.00005 -0.32956 D71 -0.00019 0.00001 0.00000 0.00005 0.00005 -0.00014 D72 -0.98644 0.00003 0.00000 -0.00042 -0.00042 -0.98685 D73 0.10357 0.00001 0.00000 -0.00102 -0.00102 0.10255 D74 -2.53968 0.00001 0.00000 -0.00055 -0.00055 -2.54023 D75 -0.53786 0.00001 0.00000 -0.00029 -0.00029 -0.53815 D76 1.55373 0.00001 0.00000 -0.00021 -0.00021 1.55352 D77 2.64374 0.00000 0.00000 -0.00081 -0.00081 2.64293 D78 0.00049 0.00000 0.00000 -0.00034 -0.00034 0.00015 D79 2.00231 0.00000 0.00000 -0.00008 -0.00008 2.00223 D80 0.96839 -0.00002 0.00000 -0.00018 -0.00018 0.96822 D81 -2.95505 0.00002 0.00000 0.00079 0.00079 -2.95425 D82 0.58981 0.00000 0.00000 -0.00217 -0.00217 0.58764 D83 -1.19986 0.00001 0.00000 0.00046 0.00046 -1.19940 D84 -1.59265 0.00002 0.00000 0.00069 0.00069 -1.59197 D85 0.01636 0.00001 0.00000 0.00130 0.00130 0.01766 D86 -2.72197 0.00000 0.00000 -0.00166 -0.00166 -2.72364 D87 1.77154 0.00000 0.00000 0.00098 0.00098 1.77251 D88 1.37875 0.00001 0.00000 0.00120 0.00120 1.37995 D89 2.71304 0.00000 0.00000 0.00024 0.00024 2.71329 D90 1.59775 0.00000 0.00000 0.00030 0.00030 1.59805 D91 1.73712 0.00000 0.00000 0.00069 0.00069 1.73781 D92 -0.00022 0.00000 0.00000 0.00031 0.00031 0.00009 D93 2.31098 0.00002 0.00000 0.00075 0.00075 2.31173 D94 -1.87120 0.00002 0.00000 0.00020 0.00020 -1.87100 D95 -1.38339 -0.00001 0.00000 -0.00043 -0.00043 -1.38382 D96 -2.49868 -0.00001 0.00000 -0.00038 -0.00038 -2.49906 D97 -2.35931 0.00000 0.00000 0.00001 0.00002 -2.35930 D98 2.18653 -0.00001 0.00000 -0.00036 -0.00036 2.18617 D99 -1.78545 0.00001 0.00000 0.00008 0.00008 -1.78538 D100 0.31556 0.00001 0.00000 -0.00048 -0.00048 0.31508 D101 -0.56389 0.00000 0.00000 0.00215 0.00216 -0.56173 D102 -2.72305 0.00000 0.00000 0.00168 0.00168 -2.72137 D103 1.54507 0.00001 0.00000 0.00087 0.00087 1.54594 D104 2.96648 -0.00001 0.00000 -0.00067 -0.00067 2.96581 D105 0.80732 -0.00001 0.00000 -0.00114 -0.00114 0.80618 D106 -1.20775 0.00000 0.00000 -0.00195 -0.00195 -1.20970 D107 1.13797 -0.00002 0.00000 0.00061 0.00061 1.13858 D108 -1.02119 -0.00002 0.00000 0.00014 0.00014 -1.02106 D109 -3.03626 -0.00001 0.00000 -0.00068 -0.00068 -3.03694 D110 0.59128 0.00003 0.00000 -0.00013 -0.00012 0.59116 D111 -1.72117 0.00002 0.00000 -0.00060 -0.00060 -1.72177 D112 2.71687 0.00001 0.00000 -0.00005 -0.00005 2.71682 D113 0.40442 0.00000 0.00000 -0.00052 -0.00052 0.40389 D114 -1.47939 0.00002 0.00000 -0.00049 -0.00049 -1.47988 D115 2.49134 0.00001 0.00000 -0.00096 -0.00096 2.49038 D116 -2.12318 0.00001 0.00000 0.00014 0.00014 -2.12304 D117 1.84755 0.00000 0.00000 -0.00033 -0.00033 1.84721 D118 -1.55278 -0.00001 0.00000 -0.00041 -0.00041 -1.55319 D119 -2.64295 0.00000 0.00000 0.00045 0.00045 -2.64250 D120 0.00049 0.00000 0.00000 -0.00034 -0.00034 0.00015 D121 -2.00155 0.00000 0.00000 -0.00033 -0.00033 -2.00188 D122 0.99159 -0.00003 0.00000 -0.00237 -0.00237 0.98921 D123 -0.09859 -0.00003 0.00000 -0.00151 -0.00151 -0.10010 D124 2.54486 -0.00002 0.00000 -0.00230 -0.00230 2.54255 D125 0.54282 -0.00002 0.00000 -0.00229 -0.00229 0.54052 D126 -0.96749 0.00001 0.00000 -0.00094 -0.00094 -0.96843 D127 0.00012 0.00000 0.00000 -0.00016 -0.00016 -0.00005 D128 0.44607 0.00002 0.00000 -0.00032 -0.00032 0.44574 D129 0.43786 0.00002 0.00000 -0.00046 -0.00046 0.43739 D130 0.95421 0.00004 0.00000 0.00027 0.00027 0.95448 D131 1.34601 0.00004 0.00000 0.00058 0.00058 1.34659 D132 2.21791 0.00005 0.00000 0.00036 0.00036 2.21827 D133 -1.41628 0.00002 0.00000 0.00001 0.00001 -1.41628 D134 -0.44597 -0.00002 0.00000 0.00013 0.00013 -0.44584 D135 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D136 -0.00823 0.00000 0.00000 -0.00017 -0.00017 -0.00840 D137 0.50813 0.00002 0.00000 0.00056 0.00056 0.50868 D138 0.89993 0.00001 0.00000 0.00087 0.00087 0.90080 D139 1.77183 0.00003 0.00000 0.00065 0.00065 1.77248 D140 -1.86236 -0.00001 0.00000 0.00029 0.00029 -1.86207 D141 -0.43772 -0.00002 0.00000 0.00025 0.00024 -0.43748 D142 0.00823 0.00000 0.00000 0.00008 0.00008 0.00831 D143 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D144 0.51637 0.00002 0.00000 0.00067 0.00067 0.51705 D145 0.90818 0.00002 0.00000 0.00099 0.00099 0.90916 D146 1.78008 0.00003 0.00000 0.00077 0.00077 1.78084 D147 -1.85412 0.00000 0.00000 0.00041 0.00041 -1.85371 D148 -0.95437 -0.00004 0.00000 -0.00024 -0.00024 -0.95461 D149 -0.50841 -0.00002 0.00000 -0.00040 -0.00040 -0.50882 D150 -0.51663 -0.00002 0.00000 -0.00054 -0.00054 -0.51717 D151 -0.00027 0.00000 0.00000 0.00019 0.00019 -0.00008 D152 0.39153 0.00000 0.00000 0.00050 0.00050 0.39203 D153 1.26343 0.00001 0.00000 0.00028 0.00028 1.26371 D154 -2.37076 -0.00002 0.00000 -0.00007 -0.00007 -2.37084 D155 -1.34656 -0.00004 0.00000 -0.00028 -0.00028 -1.34684 D156 -0.90061 -0.00002 0.00000 -0.00045 -0.00044 -0.90106 D157 -0.90882 -0.00002 0.00000 -0.00058 -0.00058 -0.90940 D158 -0.39247 0.00000 0.00000 0.00015 0.00015 -0.39232 D159 -0.00066 0.00000 0.00000 0.00046 0.00046 -0.00020 D160 0.87124 0.00001 0.00000 0.00024 0.00024 0.87148 D161 -2.76296 -0.00002 0.00000 -0.00012 -0.00011 -2.76308 D162 -2.21856 -0.00005 0.00000 0.00014 0.00014 -2.21842 D163 -1.77261 -0.00003 0.00000 -0.00002 -0.00002 -1.77263 D164 -1.78082 -0.00003 0.00000 -0.00016 -0.00016 -1.78098 D165 -1.26446 -0.00001 0.00000 0.00057 0.00057 -1.26389 D166 -0.87266 -0.00001 0.00000 0.00088 0.00088 -0.87178 D167 -0.00076 0.00000 0.00000 0.00066 0.00066 -0.00010 D168 2.64823 -0.00003 0.00000 0.00031 0.00031 2.64854 D169 1.41681 -0.00002 0.00000 -0.00065 -0.00065 1.41615 D170 1.86276 0.00000 0.00000 -0.00082 -0.00082 1.86194 D171 1.85455 0.00000 0.00000 -0.00095 -0.00095 1.85359 D172 2.37090 0.00002 0.00000 -0.00022 -0.00022 2.37068 D173 2.76271 0.00002 0.00000 0.00009 0.00009 2.76279 D174 -2.64858 0.00003 0.00000 -0.00013 -0.00013 -2.64871 D175 0.00041 0.00000 0.00000 -0.00049 -0.00049 -0.00008 D176 1.51655 0.00001 0.00000 0.00106 0.00106 1.51760 D177 -1.63358 -0.00002 0.00000 -0.00094 -0.00094 -1.63452 D178 2.35355 0.00002 0.00000 0.00044 0.00044 2.35399 D179 -0.79657 0.00000 0.00000 -0.00156 -0.00156 -0.79813 D180 1.88260 0.00001 0.00000 0.00104 0.00104 1.88364 D181 -1.26753 -0.00001 0.00000 -0.00095 -0.00095 -1.26848 D182 2.42276 0.00003 0.00000 0.00118 0.00118 2.42394 D183 -0.72736 0.00000 0.00000 -0.00082 -0.00082 -0.72818 D184 -0.00674 0.00000 0.00000 0.00114 0.00114 -0.00560 D185 3.12632 -0.00003 0.00000 -0.00085 -0.00085 3.12547 D186 -2.68784 0.00003 0.00000 0.00018 0.00018 -2.68767 D187 0.44522 0.00001 0.00000 -0.00182 -0.00182 0.44340 D188 -1.51705 -0.00001 0.00000 -0.00053 -0.00053 -1.51758 D189 1.63262 0.00002 0.00000 0.00191 0.00191 1.63454 D190 -2.35364 -0.00002 0.00000 -0.00037 -0.00037 -2.35401 D191 0.79604 0.00001 0.00000 0.00207 0.00207 0.79811 D192 -1.88286 -0.00001 0.00000 -0.00076 -0.00076 -1.88361 D193 1.26682 0.00002 0.00000 0.00169 0.00169 1.26850 D194 -2.42247 -0.00002 0.00000 -0.00140 -0.00140 -2.42387 D195 0.72721 0.00001 0.00000 0.00104 0.00104 0.72825 D196 0.00605 0.00000 0.00000 -0.00032 -0.00032 0.00573 D197 -3.12746 0.00003 0.00000 0.00212 0.00212 -3.12534 D198 2.68829 -0.00003 0.00000 -0.00054 -0.00054 2.68775 D199 -0.44522 0.00000 0.00000 0.00191 0.00191 -0.44331 D200 0.92980 -0.00001 0.00000 -0.00033 -0.00033 0.92947 D201 0.01053 0.00000 0.00000 -0.00135 -0.00135 0.00919 D202 -3.12431 0.00002 0.00000 0.00023 0.00023 -3.12407 D203 -0.93034 0.00001 0.00000 0.00090 0.00090 -0.92944 D204 -0.01027 0.00000 0.00000 0.00104 0.00104 -0.00923 D205 3.12492 -0.00003 0.00000 -0.00089 -0.00089 3.12403 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.004320 0.001800 NO RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-1.212042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012156 -0.016979 0.002443 2 1 0 -0.005003 -0.056171 1.102389 3 6 0 1.180822 0.021361 -0.715981 4 1 0 2.145083 0.029159 -0.181890 5 6 0 1.213507 -0.453180 -2.128579 6 1 0 2.067076 0.027414 -2.676557 7 1 0 1.429122 -1.558299 -2.108903 8 6 0 -1.206540 0.202938 -0.688256 9 1 0 -2.150091 0.338893 -0.138078 10 6 0 -1.139755 0.448596 -2.058020 11 1 0 -2.034203 0.798962 -2.598801 12 6 0 -0.088303 -0.213041 -2.881671 13 1 0 0.110781 0.388789 -3.808039 14 1 0 -0.502271 -1.201744 -3.226948 15 6 0 -0.102800 2.341784 -1.926804 16 6 0 1.101270 2.119825 -1.230464 17 1 0 -0.211830 2.446697 -3.009239 18 6 0 -1.012964 3.071266 -1.000937 19 1 0 2.094667 2.021431 -1.675349 20 6 0 0.935281 2.712231 0.125724 21 8 0 -0.354518 3.269660 0.228716 22 8 0 -2.145898 3.517376 -1.084161 23 8 0 1.648797 2.818089 1.110196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100668 0.000000 3 C 1.393126 2.172249 0.000000 4 H 2.165592 2.505898 1.102321 0.000000 5 C 2.496753 3.475851 1.490534 2.211354 0.000000 6 H 3.391493 4.310561 2.151591 2.495888 1.122423 7 H 2.985085 3.824330 2.120662 2.597307 1.126128 8 C 1.397133 2.171921 2.394418 3.394110 2.891651 9 H 2.171902 2.509231 3.395554 4.306551 3.987890 10 C 2.394525 3.395680 2.714531 3.806042 2.521115 11 H 3.394246 4.306706 3.806056 4.888812 3.512347 12 C 2.891773 3.988017 2.521078 3.512192 1.522998 13 H 3.833997 4.931907 3.292539 4.173329 2.178417 14 H 3.474600 4.505860 3.260942 4.218528 2.170404 15 C 3.048602 3.864682 2.915157 3.666870 3.095997 16 C 2.706605 3.376537 2.162076 2.561238 2.727556 17 H 3.896126 4.817947 3.616734 4.403797 3.349094 18 C 3.397889 3.901388 3.767734 4.460775 4.318619 19 H 3.377693 4.054735 2.399121 2.490404 2.665626 20 C 2.891613 3.082541 2.830113 2.959244 3.896039 21 O 3.312161 3.456388 3.714993 4.113083 4.677081 22 O 4.269102 4.704750 4.839912 5.603059 5.304878 23 O 3.467491 3.316095 3.372775 3.113505 4.623888 6 7 8 9 10 6 H 0.000000 7 H 1.801029 0.000000 8 C 3.834151 3.473746 0.000000 9 H 4.932079 4.504915 1.100668 0.000000 10 C 3.292985 3.260268 1.393220 2.172325 0.000000 11 H 4.173945 4.217973 2.165745 2.506044 1.102378 12 C 2.178429 2.170131 2.496910 3.476047 1.490542 13 H 2.288653 2.901076 3.391596 4.310760 2.151739 14 H 2.900914 2.259963 2.985646 3.824917 2.120472 15 C 3.259877 4.194114 2.706825 3.376761 2.162557 16 C 2.720689 3.795753 3.048677 3.864761 2.915484 17 H 3.340212 4.420783 3.377997 4.055030 2.399639 18 C 4.643208 5.350163 2.891807 3.082767 2.830530 19 H 2.231430 3.666795 3.896054 4.817895 3.616868 20 C 4.042522 4.845087 3.398016 3.901519 3.768097 21 O 4.981656 5.652878 3.312336 3.456591 3.715396 22 O 5.697781 6.292324 3.467655 3.316300 3.373149 23 O 4.722533 5.437244 4.269238 4.704907 4.840259 11 12 13 14 15 11 H 0.000000 12 C 2.211490 0.000000 13 H 2.496287 1.122494 0.000000 14 H 2.596961 1.126107 1.800915 0.000000 15 C 2.561678 2.727473 2.720083 3.795594 0.000000 16 C 3.667181 3.095777 3.259056 4.194056 1.408524 17 H 2.490890 2.665660 2.230952 3.666453 1.092959 18 C 2.959640 3.896002 4.042067 4.845054 1.489218 19 H 4.403948 3.348647 3.339115 4.420452 2.234887 20 C 4.461106 4.318491 4.642485 5.350342 2.329745 21 O 4.113460 4.677028 4.981096 5.653044 2.360209 22 O 3.113902 4.623932 4.722305 5.437200 2.503260 23 O 5.603393 5.304740 5.697019 6.292611 3.538124 16 17 18 19 20 16 C 0.000000 17 H 2.234975 0.000000 18 C 2.329787 2.250595 0.000000 19 H 1.092905 2.698155 3.348784 0.000000 20 C 1.489209 3.348785 2.279019 2.250610 0.000000 21 O 2.360222 3.343947 1.408886 3.343957 1.408870 22 O 3.538171 2.931365 1.220443 4.535389 3.406720 23 O 2.503207 4.535372 3.406750 2.931335 1.220449 21 22 23 21 O 0.000000 22 O 2.234738 0.000000 23 O 2.234769 4.438909 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 -0.845628 -0.698573 1.436180 2 1 0 -0.348486 -1.254614 2.245586 3 6 0 -1.302868 -1.357227 0.296922 4 1 0 -1.153399 -2.444340 0.192250 5 6 0 -2.401412 -0.761623 -0.515572 6 1 0 -2.352084 -1.144707 -1.569444 7 1 0 -3.375902 -1.129784 -0.087797 8 6 0 -0.845817 0.698560 1.436257 9 1 0 -0.348735 1.254617 2.245689 10 6 0 -1.303309 1.357305 0.297038 11 1 0 -1.153848 2.444472 0.192328 12 6 0 -2.401365 0.761375 -0.515892 13 1 0 -2.351465 1.143946 -1.569999 14 1 0 -3.375948 1.130180 -0.088939 15 6 0 0.277263 0.704247 -1.026579 16 6 0 0.277248 -0.704277 -1.026507 17 1 0 -0.142215 1.349077 -1.802977 18 6 0 1.466640 1.139552 -0.243212 19 1 0 -0.142320 -1.349078 -1.802803 20 6 0 1.466683 -1.139466 -0.243181 21 8 0 2.154424 0.000053 0.218797 22 8 0 1.948997 2.219490 0.057699 23 8 0 1.949054 -2.219419 0.057677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577576 0.8583480 0.6511384 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.6421780001 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=899243. SCF Done: E(RAM1) = -0.515044348980E-01 A.U. after 18 cycles Convg = 0.6291D-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 0.000060377 0.000021723 0.000031943 2 1 -0.000026448 -0.000003868 -0.000022325 3 6 -0.000051952 -0.000064570 -0.000003937 4 1 0.000034636 0.000047733 0.000010743 5 6 -0.000037606 0.000002357 -0.000029910 6 1 0.000004785 -0.000020301 -0.000032287 7 1 -0.000015309 0.000017838 -0.000007290 8 6 -0.000062940 0.000065166 -0.000159501 9 1 0.000028766 -0.000020049 0.000002354 10 6 0.000034771 -0.000025583 0.000142436 11 1 0.000027303 0.000032519 0.000006775 12 6 -0.000003450 0.000040299 -0.000021454 13 1 0.000003591 -0.000030319 0.000013853 14 1 0.000048432 -0.000020187 0.000022097 15 6 -0.000035554 -0.000077695 -0.000004057 16 6 -0.000052474 -0.000083431 -0.000009635 17 1 0.000008363 0.000004114 0.000032670 18 6 0.000179075 -0.000044848 -0.000099596 19 1 0.000013279 0.000024288 -0.000006066 20 6 0.000003577 -0.000002501 -0.000176637 21 8 -0.000024474 0.000012010 0.000058533 22 8 -0.000282727 0.000101581 -0.000000102 23 8 0.000145978 0.000023722 0.000251393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282727 RMS 0.000072268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000299593 RMS 0.000025588 Search for a saddle point. Step number 13 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 5 6 7 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02644 0.00301 0.00666 0.00783 0.00874 Eigenvalues --- 0.01228 0.01386 0.01559 0.01806 0.01828 Eigenvalues --- 0.02325 0.02379 0.02502 0.03088 0.03349 Eigenvalues --- 0.03582 0.03683 0.03914 0.04099 0.04280 Eigenvalues --- 0.04445 0.04851 0.04857 0.05194 0.05772 Eigenvalues --- 0.06413 0.06645 0.07076 0.07317 0.07864 Eigenvalues --- 0.08038 0.08524 0.09085 0.09112 0.10636 Eigenvalues --- 0.12087 0.12663 0.12746 0.14668 0.15336 Eigenvalues --- 0.15908 0.17431 0.17655 0.22444 0.22447 Eigenvalues --- 0.25039 0.25449 0.25590 0.26370 0.27170 Eigenvalues --- 0.27411 0.30903 0.30914 0.31184 0.31825 Eigenvalues --- 0.33591 0.33613 0.36767 0.40682 0.44151 Eigenvalues --- 0.56446 0.95319 0.99099 Eigenvectors required to have negative eigenvalues: R22 R7 R25 R10 R24 1 0.31050 0.30496 0.21793 0.21297 0.17942 R9 R23 R8 D82 D6 1 0.17814 0.13606 0.13234 -0.12356 0.12355 RFO step: Lambda0=1.097428105D-09 Lambda=-5.14616628D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014169 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07996 -0.00002 0.00000 -0.00005 -0.00005 2.07991 R2 2.63263 -0.00001 0.00000 -0.00001 -0.00001 2.63262 R3 2.64020 0.00003 0.00000 0.00013 0.00013 2.64033 R4 5.11474 -0.00001 0.00000 0.00007 0.00007 5.11482 R5 2.08309 0.00003 0.00000 0.00008 0.00008 2.08316 R6 2.81670 0.00001 0.00000 0.00004 0.00004 2.81674 R7 4.08573 -0.00001 0.00000 0.00057 0.00057 4.08630 R8 4.53368 0.00000 0.00000 0.00053 0.00053 4.53422 R9 5.34814 0.00002 0.00000 0.00067 0.00067 5.34880 R10 4.84004 -0.00001 0.00000 0.00005 0.00005 4.84009 R11 2.12107 0.00000 0.00000 -0.00001 -0.00001 2.12106 R12 2.12807 -0.00002 0.00000 -0.00004 -0.00004 2.12804 R13 2.87805 -0.00006 0.00000 -0.00013 -0.00013 2.87791 R14 5.15433 0.00000 0.00000 0.00064 0.00064 5.15497 R15 5.03730 0.00001 0.00000 0.00062 0.00062 5.03793 R16 5.14136 0.00001 0.00000 0.00132 0.00132 5.14268 R17 2.07996 -0.00003 0.00000 -0.00006 -0.00006 2.07990 R18 2.63280 -0.00009 0.00000 -0.00025 -0.00025 2.63255 R19 5.11516 -0.00004 0.00000 -0.00023 -0.00023 5.11493 R20 2.08319 0.00000 0.00000 -0.00004 -0.00004 2.08315 R21 2.81672 0.00002 0.00000 0.00001 0.00001 2.81673 R22 4.08664 -0.00001 0.00000 -0.00015 -0.00015 4.08649 R23 4.53466 0.00000 0.00000 -0.00007 -0.00007 4.53459 R24 5.34893 0.00000 0.00000 0.00019 0.00019 5.34911 R25 4.84087 -0.00002 0.00000 -0.00062 -0.00062 4.84025 R26 2.12121 -0.00002 0.00000 -0.00010 -0.00010 2.12111 R27 2.12803 -0.00001 0.00000 -0.00001 -0.00001 2.12803 R28 5.15418 -0.00001 0.00000 0.00043 0.00043 5.15461 R29 5.03737 0.00000 0.00000 0.00044 0.00044 5.03781 R30 5.14021 -0.00001 0.00000 0.00106 0.00106 5.14127 R31 2.66173 0.00003 0.00000 0.00000 0.00000 2.66173 R32 2.06539 -0.00003 0.00000 -0.00007 -0.00007 2.06533 R33 2.81421 0.00003 0.00000 0.00004 0.00004 2.81425 R34 2.06529 0.00001 0.00000 0.00003 0.00003 2.06532 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0.00023 0.00023 2.49061 D116 -2.12304 0.00001 0.00000 0.00018 0.00018 -2.12286 D117 1.84721 0.00001 0.00000 0.00027 0.00027 1.84749 D118 -1.55319 -0.00002 0.00000 -0.00003 -0.00003 -1.55322 D119 -2.64250 0.00000 0.00000 -0.00010 -0.00010 -2.64260 D120 0.00015 0.00000 0.00000 0.00003 0.00003 0.00018 D121 -2.00188 -0.00001 0.00000 -0.00007 -0.00007 -2.00195 D122 0.98921 -0.00001 0.00000 -0.00108 -0.00108 0.98813 D123 -0.10010 0.00000 0.00000 -0.00115 -0.00115 -0.10125 D124 2.54255 0.00000 0.00000 -0.00102 -0.00102 2.54153 D125 0.54052 -0.00001 0.00000 -0.00112 -0.00112 0.53940 D126 -0.96843 0.00001 0.00000 0.00015 0.00015 -0.96828 D127 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D128 0.44574 -0.00001 0.00000 0.00000 0.00000 0.44574 D129 0.43739 -0.00001 0.00000 0.00001 0.00001 0.43740 D130 0.95448 -0.00001 0.00000 -0.00009 -0.00009 0.95439 D131 1.34659 0.00000 0.00000 -0.00016 -0.00016 1.34643 D132 2.21827 0.00000 0.00000 -0.00005 -0.00005 2.21822 D133 -1.41628 -0.00001 0.00000 -0.00011 -0.00011 -1.41639 D134 -0.44584 0.00001 0.00000 0.00000 0.00000 -0.44584 D135 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D136 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00839 D137 0.50868 0.00000 0.00000 -0.00009 -0.00009 0.50859 D138 0.90080 0.00001 0.00000 -0.00017 -0.00017 0.90064 D139 1.77248 0.00001 0.00000 -0.00005 -0.00005 1.77243 D140 -1.86207 0.00000 0.00000 -0.00011 -0.00011 -1.86218 D141 -0.43748 0.00000 0.00000 -0.00003 -0.00003 -0.43751 D142 0.00831 0.00000 0.00000 -0.00003 -0.00003 0.00828 D143 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D144 0.51705 0.00000 0.00000 -0.00012 -0.00012 0.51693 D145 0.90916 0.00000 0.00000 -0.00019 -0.00019 0.90897 D146 1.78084 0.00000 0.00000 -0.00008 -0.00008 1.78076 D147 -1.85371 0.00000 0.00000 -0.00014 -0.00014 -1.85385 D148 -0.95461 0.00000 0.00000 0.00007 0.00007 -0.95454 D149 -0.50882 0.00000 0.00000 0.00007 0.00007 -0.50875 D150 -0.51717 0.00000 0.00000 0.00008 0.00008 -0.51709 D151 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D152 0.39203 0.00000 0.00000 -0.00009 -0.00009 0.39194 D153 1.26371 0.00000 0.00000 0.00002 0.00002 1.26373 D154 -2.37084 0.00000 0.00000 -0.00004 -0.00004 -2.37088 D155 -1.34684 0.00001 0.00000 0.00014 0.00014 -1.34670 D156 -0.90106 0.00000 0.00000 0.00015 0.00015 -0.90091 D157 -0.90940 0.00000 0.00000 0.00015 0.00015 -0.90925 D158 -0.39232 0.00000 0.00000 0.00006 0.00006 -0.39226 D159 -0.00020 0.00000 0.00000 -0.00002 -0.00002 -0.00022 D160 0.87148 0.00001 0.00000 0.00009 0.00009 0.87157 D161 -2.76308 0.00000 0.00000 0.00003 0.00003 -2.76304 D162 -2.21842 0.00000 0.00000 0.00002 0.00002 -2.21840 D163 -1.77263 0.00000 0.00000 0.00002 0.00002 -1.77261 D164 -1.78098 0.00000 0.00000 0.00003 0.00003 -1.78095 D165 -1.26389 0.00000 0.00000 -0.00007 -0.00007 -1.26396 D166 -0.87178 0.00000 0.00000 -0.00014 -0.00014 -0.87192 D167 -0.00010 0.00000 0.00000 -0.00003 -0.00003 -0.00013 D168 2.64854 0.00000 0.00000 -0.00009 -0.00009 2.64845 D169 1.41615 0.00001 0.00000 0.00017 0.00017 1.41632 D170 1.86194 0.00000 0.00000 0.00017 0.00017 1.86211 D171 1.85359 0.00000 0.00000 0.00018 0.00018 1.85377 D172 2.37068 0.00000 0.00000 0.00008 0.00008 2.37076 D173 2.76279 0.00000 0.00000 0.00000 0.00000 2.76280 D174 -2.64871 0.00001 0.00000 0.00012 0.00012 -2.64859 D175 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00002 D176 1.51760 0.00000 0.00000 0.00005 0.00005 1.51766 D177 -1.63452 0.00001 0.00000 0.00041 0.00041 -1.63410 D178 2.35399 -0.00001 0.00000 0.00008 0.00008 2.35406 D179 -0.79813 0.00000 0.00000 0.00043 0.00043 -0.79770 D180 1.88364 0.00000 0.00000 0.00006 0.00006 1.88369 D181 -1.26848 0.00000 0.00000 0.00041 0.00041 -1.26807 D182 2.42394 0.00000 0.00000 0.00000 0.00000 2.42394 D183 -0.72818 0.00000 0.00000 0.00035 0.00035 -0.72782 D184 -0.00560 -0.00001 0.00000 -0.00003 -0.00003 -0.00563 D185 3.12547 0.00000 0.00000 0.00033 0.00033 3.12580 D186 -2.68767 0.00000 0.00000 0.00017 0.00017 -2.68750 D187 0.44340 0.00001 0.00000 0.00053 0.00053 0.44393 D188 -1.51758 0.00001 0.00000 -0.00007 -0.00007 -1.51765 D189 1.63454 0.00000 0.00000 -0.00039 -0.00039 1.63415 D190 -2.35401 0.00000 0.00000 -0.00012 -0.00012 -2.35413 D191 0.79811 -0.00001 0.00000 -0.00043 -0.00043 0.79767 D192 -1.88361 0.00000 0.00000 -0.00015 -0.00015 -1.88377 D193 1.26850 -0.00001 0.00000 -0.00047 -0.00047 1.26803 D194 -2.42387 0.00000 0.00000 -0.00004 -0.00004 -2.42391 D195 0.72825 -0.00001 0.00000 -0.00036 -0.00036 0.72790 D196 0.00573 0.00000 0.00000 -0.00007 -0.00007 0.00566 D197 -3.12534 0.00000 0.00000 -0.00039 -0.00039 -3.12573 D198 2.68775 0.00000 0.00000 -0.00016 -0.00016 2.68760 D199 -0.44331 0.00000 0.00000 -0.00048 -0.00048 -0.44379 D200 0.92947 0.00000 0.00000 -0.00019 -0.00019 0.92929 D201 0.00919 0.00001 0.00000 -0.00002 -0.00002 0.00917 D202 -3.12407 0.00000 0.00000 -0.00030 -0.00030 -3.12437 D203 -0.92944 0.00001 0.00000 0.00011 0.00011 -0.92933 D204 -0.00923 -0.00001 0.00000 0.00005 0.00005 -0.00918 D205 3.12403 0.00000 0.00000 0.00030 0.00030 3.12433 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000870 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-2.567700D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3971 -DE/DX = 0.0 ! ! R4 R(1,16) 2.7066 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1023 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,16) 2.1621 -DE/DX = 0.0 ! ! R8 R(3,19) 2.3991 -DE/DX = 0.0 ! ! R9 R(3,20) 2.8301 -DE/DX = 0.0 ! ! R10 R(4,16) 2.5612 -DE/DX = 0.0 ! ! R11 R(5,6) 1.1224 -DE/DX = 0.0 ! ! R12 R(5,7) 1.1261 -DE/DX = 0.0 ! ! R13 R(5,12) 1.523 -DE/DX = -0.0001 ! ! R14 R(5,16) 2.7276 -DE/DX = 0.0 ! ! R15 R(5,19) 2.6656 -DE/DX = 0.0 ! ! R16 R(6,16) 2.7207 -DE/DX = 0.0 ! ! R17 R(8,9) 1.1007 -DE/DX = 0.0 ! ! R18 R(8,10) 1.3932 -DE/DX = -0.0001 ! ! R19 R(8,15) 2.7068 -DE/DX = 0.0 ! ! R20 R(10,11) 1.1024 -DE/DX = 0.0 ! ! R21 R(10,12) 1.4905 -DE/DX = 0.0 ! ! R22 R(10,15) 2.1626 -DE/DX = 0.0 ! ! R23 R(10,17) 2.3996 -DE/DX = 0.0 ! ! R24 R(10,18) 2.8305 -DE/DX = 0.0 ! ! R25 R(11,15) 2.5617 -DE/DX = 0.0 ! ! R26 R(12,13) 1.1225 -DE/DX = 0.0 ! ! R27 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R28 R(12,15) 2.7275 -DE/DX = 0.0 ! ! R29 R(12,17) 2.6657 -DE/DX = 0.0 ! ! R30 R(13,15) 2.7201 -DE/DX = 0.0 ! ! R31 R(15,16) 1.4085 -DE/DX = 0.0 ! ! R32 R(15,17) 1.093 -DE/DX = 0.0 ! ! R33 R(15,18) 1.4892 -DE/DX = 0.0 ! ! R34 R(16,19) 1.0929 -DE/DX = 0.0 ! ! R35 R(16,20) 1.4892 -DE/DX = 0.0 ! ! R36 R(18,21) 1.4089 -DE/DX = 0.0001 ! ! R37 R(18,22) 1.2204 -DE/DX = 0.0003 ! ! R38 R(20,21) 1.4089 -DE/DX = 0.0001 ! ! R39 R(20,23) 1.2204 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 120.715 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.345 -DE/DX = 0.0 ! ! A3 A(2,1,16) 118.7283 -DE/DX = 0.0 ! ! A4 A(3,1,8) 118.2155 -DE/DX = 0.0 ! ! A5 A(8,1,16) 90.1268 -DE/DX = 0.0 ! ! A6 A(1,3,4) 119.9613 -DE/DX = 0.0 ! ! A7 A(1,3,5) 119.9169 -DE/DX = 0.0 ! ! A8 A(1,3,19) 123.7344 -DE/DX = 0.0 ! ! A9 A(1,3,20) 78.3752 -DE/DX = 0.0 ! ! A10 A(4,3,5) 116.2477 -DE/DX = 0.0 ! ! A11 A(4,3,19) 81.6425 -DE/DX = 0.0 ! ! A12 A(4,3,20) 85.7027 -DE/DX = 0.0 ! ! A13 A(5,3,20) 125.9068 -DE/DX = 0.0 ! ! A14 A(19,3,20) 50.1579 -DE/DX = 0.0 ! ! A15 A(3,5,6) 110.0622 -DE/DX = 0.0 ! ! A16 A(3,5,7) 107.4618 -DE/DX = 0.0 ! ! A17 A(3,5,12) 113.5583 -DE/DX = 0.0 ! ! A18 A(6,5,7) 106.4461 -DE/DX = 0.0 ! ! A19 A(6,5,12) 109.9441 -DE/DX = 0.0 ! ! A20 A(6,5,19) 55.5374 -DE/DX = 0.0 ! ! A21 A(7,5,12) 109.0888 -DE/DX = 0.0 ! ! A22 A(7,5,16) 158.1042 -DE/DX = 0.0 ! ! A23 A(7,5,19) 147.6462 -DE/DX = 0.0 ! ! A24 A(12,5,16) 88.7913 -DE/DX = 0.0 ! ! A25 A(12,5,19) 102.724 -DE/DX = 0.0 ! ! A26 A(1,8,9) 120.3432 -DE/DX = 0.0 ! ! A27 A(1,8,10) 118.2176 -DE/DX = 0.0 ! ! A28 A(1,8,15) 90.1143 -DE/DX = 0.0 ! ! A29 A(9,8,10) 120.7143 -DE/DX = 0.0 ! ! A30 A(9,8,15) 118.7293 -DE/DX = 0.0 ! ! A31 A(8,10,11) 119.9634 -DE/DX = 0.0 ! ! A32 A(8,10,12) 119.9225 -DE/DX = 0.0 ! ! A33 A(8,10,17) 123.7164 -DE/DX = 0.0 ! ! A34 A(8,10,18) 78.3667 -DE/DX = 0.0 ! ! A35 A(11,10,12) 116.2549 -DE/DX = 0.0 ! ! A36 A(11,10,17) 81.6427 -DE/DX = 0.0 ! ! A37 A(11,10,18) 85.7023 -DE/DX = 0.0 ! ! A38 A(12,10,18) 125.878 -DE/DX = 0.0 ! ! A39 A(17,10,18) 50.1483 -DE/DX = 0.0 ! ! A40 A(5,12,10) 113.5604 -DE/DX = 0.0 ! ! A41 A(5,12,13) 109.9391 -DE/DX = 0.0 ! ! A42 A(5,12,14) 109.1109 -DE/DX = 0.0 ! ! A43 A(5,12,15) 88.8038 -DE/DX = 0.0 ! ! A44 A(5,12,17) 102.7442 -DE/DX = 0.0 ! ! A45 A(10,12,13) 110.0691 -DE/DX = 0.0 ! ! A46 A(10,12,14) 107.448 -DE/DX = 0.0 ! ! A47 A(13,12,14) 106.433 -DE/DX = 0.0 ! ! A48 A(13,12,17) 55.5116 -DE/DX = 0.0 ! ! A49 A(14,12,15) 158.0936 -DE/DX = 0.0 ! ! A50 A(14,12,17) 147.5996 -DE/DX = 0.0 ! ! A51 A(8,15,11) 48.4481 -DE/DX = 0.0 ! ! A52 A(8,15,12) 54.7045 -DE/DX = 0.0 ! ! A53 A(8,15,13) 77.3579 -DE/DX = 0.0 ! ! A54 A(8,15,16) 89.8767 -DE/DX = 0.0 ! ! A55 A(8,15,17) 119.2309 -DE/DX = 0.0 ! ! A56 A(8,15,18) 81.5685 -DE/DX = 0.0 ! ! A57 A(10,15,13) 50.7377 -DE/DX = 0.0 ! ! A58 A(10,15,16) 107.5745 -DE/DX = 0.0 ! ! A59 A(11,15,12) 49.3091 -DE/DX = 0.0 ! ! A60 A(11,15,13) 56.3133 -DE/DX = 0.0 ! ! A61 A(11,15,16) 132.789 -DE/DX = 0.0 ! ! A62 A(11,15,17) 73.9068 -DE/DX = 0.0 ! ! A63 A(11,15,18) 89.8461 -DE/DX = 0.0 ! ! A64 A(12,15,16) 91.199 -DE/DX = 0.0 ! ! A65 A(12,15,18) 132.8234 -DE/DX = 0.0 ! ! A66 A(13,15,16) 99.3027 -DE/DX = 0.0 ! ! A67 A(13,15,17) 52.5408 -DE/DX = 0.0 ! ! A68 A(13,15,18) 146.0653 -DE/DX = 0.0 ! ! A69 A(16,15,17) 126.1582 -DE/DX = 0.0 ! ! A70 A(16,15,18) 106.9948 -DE/DX = 0.0 ! ! A71 A(17,15,18) 120.5133 -DE/DX = 0.0 ! ! A72 A(1,16,4) 48.4506 -DE/DX = 0.0 ! ! A73 A(1,16,5) 54.7023 -DE/DX = 0.0 ! ! A74 A(1,16,6) 77.3486 -DE/DX = 0.0 ! ! A75 A(1,16,15) 89.8822 -DE/DX = 0.0 ! ! A76 A(1,16,19) 119.2268 -DE/DX = 0.0 ! ! A77 A(1,16,20) 81.5684 -DE/DX = 0.0 ! ! A78 A(3,16,6) 50.726 -DE/DX = 0.0 ! ! A79 A(3,16,15) 107.5802 -DE/DX = 0.0 ! ! A80 A(4,16,5) 49.3086 -DE/DX = 0.0 ! ! A81 A(4,16,6) 56.3002 -DE/DX = 0.0 ! ! A82 A(4,16,15) 132.7979 -DE/DX = 0.0 ! ! A83 A(4,16,19) 73.9026 -DE/DX = 0.0 ! ! A84 A(4,16,20) 89.8456 -DE/DX = 0.0 ! ! A85 A(5,16,15) 91.2058 -DE/DX = 0.0 ! ! A86 A(5,16,20) 132.8208 -DE/DX = 0.0 ! ! A87 A(6,16,15) 99.3161 -DE/DX = 0.0 ! ! A88 A(6,16,19) 52.5357 -DE/DX = 0.0 ! ! A89 A(6,16,20) 146.052 -DE/DX = 0.0 ! ! A90 A(15,16,19) 126.1539 -DE/DX = 0.0 ! ! A91 A(15,16,20) 106.9926 -DE/DX = 0.0 ! ! A92 A(19,16,20) 120.5196 -DE/DX = 0.0 ! ! A93 A(10,18,21) 118.513 -DE/DX = 0.0 ! ! A94 A(10,18,22) 105.7618 -DE/DX = 0.0 ! ! A95 A(15,18,21) 109.0243 -DE/DX = 0.0 ! ! A96 A(15,18,22) 134.7491 -DE/DX = 0.0 ! ! A97 A(21,18,22) 116.2243 -DE/DX = 0.0 ! ! A98 A(3,20,21) 118.5131 -DE/DX = 0.0 ! ! A99 A(3,20,23) 105.7626 -DE/DX = 0.0 ! ! A100 A(16,20,21) 109.0266 -DE/DX = 0.0 ! ! A101 A(16,20,23) 134.7435 -DE/DX = 0.0 ! ! A102 A(21,20,23) 116.2275 -DE/DX = 0.0 ! ! A103 A(18,21,20) 107.9589 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.9957 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 156.0251 -DE/DX = 0.0 ! ! D3 D(2,1,3,19) -101.5522 -DE/DX = 0.0 ! ! D4 D(2,1,3,20) -79.0556 -DE/DX = 0.0 ! ! D5 D(8,1,3,4) 169.2859 -DE/DX = 0.0 ! ! D6 D(8,1,3,5) -33.6934 -DE/DX = 0.0 ! ! D7 D(8,1,3,19) 68.7293 -DE/DX = 0.0 ! ! D8 D(8,1,3,20) 91.226 -DE/DX = 0.0 ! ! D9 D(2,1,8,9) 0.0058 -DE/DX = 0.0 ! ! D10 D(2,1,8,10) 170.3214 -DE/DX = 0.0 ! ! D11 D(2,1,8,15) 123.9328 -DE/DX = 0.0 ! ! D12 D(3,1,8,9) -170.313 -DE/DX = 0.0 ! ! D13 D(3,1,8,10) 0.0026 -DE/DX = 0.0 ! ! D14 D(3,1,8,15) -46.386 -DE/DX = 0.0 ! ! D15 D(16,1,8,9) -123.9296 -DE/DX = 0.0 ! ! D16 D(16,1,8,10) 46.386 -DE/DX = 0.0 ! ! D17 D(16,1,8,15) -0.0026 -DE/DX = 0.0 ! ! D18 D(2,1,16,4) 79.2825 -DE/DX = 0.0 ! ! D19 D(2,1,16,5) 143.1807 -DE/DX = 0.0 ! ! D20 D(2,1,16,6) 135.1648 -DE/DX = 0.0 ! ! D21 D(2,1,16,15) -125.2583 -DE/DX = 0.0 ! ! D22 D(2,1,16,19) 102.2978 -DE/DX = 0.0 ! ! D23 D(2,1,16,20) -18.056 -DE/DX = 0.0 ! ! D24 D(8,1,16,4) -155.4541 -DE/DX = 0.0 ! ! D25 D(8,1,16,5) -91.5559 -DE/DX = 0.0 ! ! D26 D(8,1,16,6) -99.5719 -DE/DX = 0.0 ! ! D27 D(8,1,16,15) 0.005 -DE/DX = 0.0 ! ! D28 D(8,1,16,19) -132.4388 -DE/DX = 0.0 ! ! D29 D(8,1,16,20) 107.2073 -DE/DX = 0.0 ! ! D30 D(1,3,5,6) 155.9841 -DE/DX = 0.0 ! ! D31 D(1,3,5,7) -88.4949 -DE/DX = 0.0 ! ! D32 D(1,3,5,12) 32.2463 -DE/DX = 0.0 ! ! D33 D(4,3,5,6) -46.1707 -DE/DX = 0.0 ! ! D34 D(4,3,5,7) 69.3503 -DE/DX = 0.0 ! ! D35 D(4,3,5,12) -169.9085 -DE/DX = 0.0 ! ! D36 D(20,3,5,6) 58.5367 -DE/DX = 0.0 ! ! D37 D(20,3,5,7) 174.0577 -DE/DX = 0.0 ! ! D38 D(20,3,5,12) -65.2011 -DE/DX = 0.0 ! ! D39 D(1,3,20,21) -33.8759 -DE/DX = 0.0 ! ! D40 D(1,3,20,23) 98.6507 -DE/DX = 0.0 ! ! D41 D(4,3,20,21) -155.6633 -DE/DX = 0.0 ! ! D42 D(4,3,20,23) -23.1367 -DE/DX = 0.0 ! ! D43 D(5,3,20,21) 84.7895 -DE/DX = 0.0 ! ! D44 D(5,3,20,23) -142.6839 -DE/DX = 0.0 ! ! D45 D(19,3,20,21) 121.6408 -DE/DX = 0.0 ! ! D46 D(19,3,20,23) -105.8326 -DE/DX = 0.0 ! ! D47 D(3,5,12,10) -0.0362 -DE/DX = 0.0 ! ! D48 D(3,5,12,13) 123.7725 -DE/DX = 0.0 ! ! D49 D(3,5,12,14) -119.8565 -DE/DX = 0.0 ! ! D50 D(3,5,12,15) 47.2766 -DE/DX = 0.0 ! ! D51 D(3,5,12,17) 66.1512 -DE/DX = 0.0 ! ! D52 D(6,5,12,10) -123.8383 -DE/DX = 0.0 ! ! D53 D(6,5,12,13) -0.0296 -DE/DX = 0.0 ! ! D54 D(6,5,12,14) 116.3415 -DE/DX = 0.0 ! ! D55 D(6,5,12,15) -76.5254 -DE/DX = 0.0 ! ! D56 D(6,5,12,17) -57.6508 -DE/DX = 0.0 ! ! D57 D(7,5,12,10) 119.7848 -DE/DX = 0.0 ! ! D58 D(7,5,12,13) -116.4065 -DE/DX = 0.0 ! ! D59 D(7,5,12,14) -0.0355 -DE/DX = 0.0 ! ! D60 D(7,5,12,15) 167.0976 -DE/DX = 0.0 ! ! D61 D(7,5,12,17) -174.0278 -DE/DX = 0.0 ! ! D62 D(16,5,12,10) -47.3173 -DE/DX = 0.0 ! ! D63 D(16,5,12,13) 76.4914 -DE/DX = 0.0 ! ! D64 D(16,5,12,14) -167.1376 -DE/DX = 0.0 ! ! D65 D(16,5,12,15) -0.0045 -DE/DX = 0.0 ! ! D66 D(16,5,12,17) 18.8701 -DE/DX = 0.0 ! ! D67 D(19,5,12,10) -66.1952 -DE/DX = 0.0 ! ! D68 D(19,5,12,13) 57.6135 -DE/DX = 0.0 ! ! D69 D(19,5,12,14) 173.9846 -DE/DX = 0.0 ! ! D70 D(19,5,12,15) -18.8824 -DE/DX = 0.0 ! ! D71 D(19,5,12,17) -0.0077 -DE/DX = 0.0 ! ! D72 D(7,5,16,1) -56.5425 -DE/DX = 0.0 ! ! D73 D(7,5,16,4) 5.8755 -DE/DX = 0.0 ! ! D74 D(7,5,16,15) -145.5443 -DE/DX = 0.0 ! ! D75 D(7,5,16,20) -30.8339 -DE/DX = 0.0 ! ! D76 D(12,5,16,1) 89.0104 -DE/DX = 0.0 ! ! D77 D(12,5,16,4) 151.4285 -DE/DX = 0.0 ! ! D78 D(12,5,16,15) 0.0087 -DE/DX = 0.0 ! ! D79 D(12,5,16,20) 114.7191 -DE/DX = 0.0 ! ! D80 D(16,5,19,3) 55.4748 -DE/DX = 0.0 ! ! D81 D(1,8,10,11) -169.2663 -DE/DX = 0.0 ! ! D82 D(1,8,10,12) 33.669 -DE/DX = 0.0 ! ! D83 D(1,8,10,17) -68.7206 -DE/DX = 0.0 ! ! D84 D(1,8,10,18) -91.213 -DE/DX = 0.0 ! ! D85 D(9,8,10,11) 1.0119 -DE/DX = 0.0 ! ! D86 D(9,8,10,12) -156.0528 -DE/DX = 0.0 ! ! D87 D(9,8,10,17) 101.5576 -DE/DX = 0.0 ! ! D88 D(9,8,10,18) 79.0652 -DE/DX = 0.0 ! ! D89 D(1,8,15,11) 155.4599 -DE/DX = 0.0 ! ! D90 D(1,8,15,12) 91.5615 -DE/DX = 0.0 ! ! D91 D(1,8,15,13) 99.569 -DE/DX = 0.0 ! ! D92 D(1,8,15,16) 0.005 -DE/DX = 0.0 ! ! D93 D(1,8,15,17) 132.4524 -DE/DX = 0.0 ! ! D94 D(1,8,15,18) -107.2004 -DE/DX = 0.0 ! ! D95 D(9,8,15,11) -79.287 -DE/DX = 0.0 ! ! D96 D(9,8,15,12) -143.1853 -DE/DX = 0.0 ! ! D97 D(9,8,15,13) -135.1778 -DE/DX = 0.0 ! ! D98 D(9,8,15,16) 125.2582 -DE/DX = 0.0 ! ! D99 D(9,8,15,17) -102.2945 -DE/DX = 0.0 ! ! D100 D(9,8,15,18) 18.0528 -DE/DX = 0.0 ! ! D101 D(8,10,12,5) -32.1849 -DE/DX = 0.0 ! ! D102 D(8,10,12,13) -155.9228 -DE/DX = 0.0 ! ! D103 D(8,10,12,14) 88.5758 -DE/DX = 0.0 ! ! D104 D(11,10,12,5) 169.9286 -DE/DX = 0.0 ! ! D105 D(11,10,12,13) 46.1907 -DE/DX = 0.0 ! ! D106 D(11,10,12,14) -69.3107 -DE/DX = 0.0 ! ! D107 D(18,10,12,5) 65.2356 -DE/DX = 0.0 ! ! D108 D(18,10,12,13) -58.5023 -DE/DX = 0.0 ! ! D109 D(18,10,12,14) -174.0037 -DE/DX = 0.0 ! ! D110 D(8,10,18,21) 33.871 -DE/DX = 0.0 ! ! D111 D(8,10,18,22) -98.6501 -DE/DX = 0.0 ! ! D112 D(11,10,18,21) 155.6625 -DE/DX = 0.0 ! ! D113 D(11,10,18,22) 23.1414 -DE/DX = 0.0 ! ! D114 D(12,10,18,21) -84.7907 -DE/DX = 0.0 ! ! D115 D(12,10,18,22) 142.6882 -DE/DX = 0.0 ! ! D116 D(17,10,18,21) -121.6413 -DE/DX = 0.0 ! ! D117 D(17,10,18,22) 105.8376 -DE/DX = 0.0 ! ! D118 D(5,12,15,8) -88.9912 -DE/DX = 0.0 ! ! D119 D(5,12,15,11) -151.4043 -DE/DX = 0.0 ! ! D120 D(5,12,15,16) 0.0087 -DE/DX = 0.0 ! ! D121 D(5,12,15,18) -114.6991 -DE/DX = 0.0 ! ! D122 D(14,12,15,8) 56.6777 -DE/DX = 0.0 ! ! D123 D(14,12,15,11) -5.7354 -DE/DX = 0.0 ! ! D124 D(14,12,15,16) 145.6776 -DE/DX = 0.0 ! ! D125 D(14,12,15,18) 30.9697 -DE/DX = 0.0 ! ! D126 D(15,12,17,10) -55.487 -DE/DX = 0.0 ! ! D127 D(8,15,16,1) -0.0026 -DE/DX = 0.0 ! ! D128 D(8,15,16,3) 25.5392 -DE/DX = 0.0 ! ! D129 D(8,15,16,4) 25.0608 -DE/DX = 0.0 ! ! D130 D(8,15,16,5) 54.6875 -DE/DX = 0.0 ! ! D131 D(8,15,16,6) 77.1542 -DE/DX = 0.0 ! ! D132 D(8,15,16,19) 127.0978 -DE/DX = 0.0 ! ! D133 D(8,15,16,20) -81.1467 -DE/DX = 0.0 ! ! D134 D(10,15,16,1) -25.5447 -DE/DX = 0.0 ! ! D135 D(10,15,16,3) -0.0029 -DE/DX = 0.0 ! ! D136 D(10,15,16,4) -0.4812 -DE/DX = 0.0 ! ! D137 D(10,15,16,5) 29.1454 -DE/DX = 0.0 ! ! D138 D(10,15,16,6) 51.6121 -DE/DX = 0.0 ! ! D139 D(10,15,16,19) 101.5557 -DE/DX = 0.0 ! ! D140 D(10,15,16,20) -106.6888 -DE/DX = 0.0 ! ! D141 D(11,15,16,1) -25.0656 -DE/DX = 0.0 ! ! D142 D(11,15,16,3) 0.4762 -DE/DX = 0.0 ! ! D143 D(11,15,16,4) -0.0022 -DE/DX = 0.0 ! ! D144 D(11,15,16,5) 29.6245 -DE/DX = 0.0 ! ! D145 D(11,15,16,6) 52.0911 -DE/DX = 0.0 ! ! D146 D(11,15,16,19) 102.0347 -DE/DX = 0.0 ! ! D147 D(11,15,16,20) -106.2097 -DE/DX = 0.0 ! ! D148 D(12,15,16,1) -54.695 -DE/DX = 0.0 ! ! D149 D(12,15,16,3) -29.1532 -DE/DX = 0.0 ! ! D150 D(12,15,16,4) -29.6315 -DE/DX = 0.0 ! ! D151 D(12,15,16,5) -0.0049 -DE/DX = 0.0 ! ! D152 D(12,15,16,6) 22.4618 -DE/DX = 0.0 ! ! D153 D(12,15,16,19) 72.4054 -DE/DX = 0.0 ! ! D154 D(12,15,16,20) -135.8391 -DE/DX = 0.0 ! ! D155 D(13,15,16,1) -77.1685 -DE/DX = 0.0 ! ! D156 D(13,15,16,3) -51.6267 -DE/DX = 0.0 ! ! D157 D(13,15,16,4) -52.105 -DE/DX = 0.0 ! ! D158 D(13,15,16,5) -22.4783 -DE/DX = 0.0 ! ! D159 D(13,15,16,6) -0.0117 -DE/DX = 0.0 ! ! D160 D(13,15,16,19) 49.9319 -DE/DX = 0.0 ! ! D161 D(13,15,16,20) -158.3125 -DE/DX = 0.0 ! ! D162 D(17,15,16,1) -127.106 -DE/DX = 0.0 ! ! D163 D(17,15,16,3) -101.5642 -DE/DX = 0.0 ! ! D164 D(17,15,16,4) -102.0425 -DE/DX = 0.0 ! ! D165 D(17,15,16,5) -72.4158 -DE/DX = 0.0 ! ! D166 D(17,15,16,6) -49.9492 -DE/DX = 0.0 ! ! D167 D(17,15,16,19) -0.0056 -DE/DX = 0.0 ! ! D168 D(17,15,16,20) 151.75 -DE/DX = 0.0 ! ! D169 D(18,15,16,1) 81.1397 -DE/DX = 0.0 ! ! D170 D(18,15,16,3) 106.6815 -DE/DX = 0.0 ! ! D171 D(18,15,16,4) 106.2031 -DE/DX = 0.0 ! ! D172 D(18,15,16,5) 135.8298 -DE/DX = 0.0 ! ! D173 D(18,15,16,6) 158.2965 -DE/DX = 0.0 ! ! D174 D(18,15,16,19) -151.7599 -DE/DX = 0.0 ! ! D175 D(18,15,16,20) -0.0044 -DE/DX = 0.0 ! ! D176 D(8,15,18,21) 86.9522 -DE/DX = 0.0 ! ! D177 D(8,15,18,22) -93.6509 -DE/DX = 0.0 ! ! D178 D(11,15,18,21) 134.8735 -DE/DX = 0.0 ! ! D179 D(11,15,18,22) -45.7296 -DE/DX = 0.0 ! ! D180 D(12,15,18,21) 107.9244 -DE/DX = 0.0 ! ! D181 D(12,15,18,22) -72.6787 -DE/DX = 0.0 ! ! D182 D(13,15,18,21) 138.8816 -DE/DX = 0.0 ! ! D183 D(13,15,18,22) -41.7215 -DE/DX = 0.0 ! ! D184 D(16,15,18,21) -0.3208 -DE/DX = 0.0 ! ! D185 D(16,15,18,22) 179.0762 -DE/DX = 0.0 ! ! D186 D(17,15,18,21) -153.9919 -DE/DX = 0.0 ! ! D187 D(17,15,18,22) 25.405 -DE/DX = 0.0 ! ! D188 D(1,16,20,21) -86.9509 -DE/DX = 0.0 ! ! D189 D(1,16,20,23) 93.6522 -DE/DX = 0.0 ! ! D190 D(4,16,20,21) -134.8749 -DE/DX = 0.0 ! ! D191 D(4,16,20,23) 45.7282 -DE/DX = 0.0 ! ! D192 D(5,16,20,21) -107.9231 -DE/DX = 0.0 ! ! D193 D(5,16,20,23) 72.6799 -DE/DX = 0.0 ! ! D194 D(6,16,20,21) -138.8772 -DE/DX = 0.0 ! ! D195 D(6,16,20,23) 41.7258 -DE/DX = 0.0 ! ! D196 D(15,16,20,21) 0.3282 -DE/DX = 0.0 ! ! D197 D(15,16,20,23) -179.0688 -DE/DX = 0.0 ! ! D198 D(19,16,20,21) 153.997 -DE/DX = 0.0 ! ! D199 D(19,16,20,23) -25.3999 -DE/DX = 0.0 ! ! D200 D(10,18,21,20) 53.2548 -DE/DX = 0.0 ! ! D201 D(15,18,21,20) 0.5263 -DE/DX = 0.0 ! ! D202 D(22,18,21,20) -178.9963 -DE/DX = 0.0 ! ! D203 D(3,20,21,18) -53.2529 -DE/DX = 0.0 ! ! D204 D(16,20,21,18) -0.529 -DE/DX = 0.0 ! ! D205 D(23,20,21,18) 178.9935 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012156 -0.016979 0.002443 2 1 0 -0.005003 -0.056171 1.102389 3 6 0 1.180822 0.021361 -0.715981 4 1 0 2.145083 0.029159 -0.181890 5 6 0 1.213507 -0.453180 -2.128579 6 1 0 2.067076 0.027414 -2.676557 7 1 0 1.429122 -1.558299 -2.108903 8 6 0 -1.206540 0.202938 -0.688256 9 1 0 -2.150091 0.338893 -0.138078 10 6 0 -1.139755 0.448596 -2.058020 11 1 0 -2.034203 0.798962 -2.598801 12 6 0 -0.088303 -0.213041 -2.881671 13 1 0 0.110781 0.388789 -3.808039 14 1 0 -0.502271 -1.201744 -3.226948 15 6 0 -0.102800 2.341784 -1.926804 16 6 0 1.101270 2.119825 -1.230464 17 1 0 -0.211830 2.446697 -3.009239 18 6 0 -1.012964 3.071266 -1.000937 19 1 0 2.094667 2.021431 -1.675349 20 6 0 0.935281 2.712231 0.125724 21 8 0 -0.354518 3.269660 0.228716 22 8 0 -2.145898 3.517376 -1.084161 23 8 0 1.648797 2.818089 1.110196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100668 0.000000 3 C 1.393126 2.172249 0.000000 4 H 2.165592 2.505898 1.102321 0.000000 5 C 2.496753 3.475851 1.490534 2.211354 0.000000 6 H 3.391493 4.310561 2.151591 2.495888 1.122423 7 H 2.985085 3.824330 2.120662 2.597307 1.126128 8 C 1.397133 2.171921 2.394418 3.394110 2.891651 9 H 2.171902 2.509231 3.395554 4.306551 3.987890 10 C 2.394525 3.395680 2.714531 3.806042 2.521115 11 H 3.394246 4.306706 3.806056 4.888812 3.512347 12 C 2.891773 3.988017 2.521078 3.512192 1.522998 13 H 3.833997 4.931907 3.292539 4.173329 2.178417 14 H 3.474600 4.505860 3.260942 4.218528 2.170404 15 C 3.048602 3.864682 2.915157 3.666870 3.095997 16 C 2.706605 3.376537 2.162076 2.561238 2.727556 17 H 3.896126 4.817947 3.616734 4.403797 3.349094 18 C 3.397889 3.901388 3.767734 4.460775 4.318619 19 H 3.377693 4.054735 2.399121 2.490404 2.665626 20 C 2.891613 3.082541 2.830113 2.959244 3.896039 21 O 3.312161 3.456388 3.714993 4.113083 4.677081 22 O 4.269102 4.704750 4.839912 5.603059 5.304878 23 O 3.467491 3.316095 3.372775 3.113505 4.623888 6 7 8 9 10 6 H 0.000000 7 H 1.801029 0.000000 8 C 3.834151 3.473746 0.000000 9 H 4.932079 4.504915 1.100668 0.000000 10 C 3.292985 3.260268 1.393220 2.172325 0.000000 11 H 4.173945 4.217973 2.165745 2.506044 1.102378 12 C 2.178429 2.170131 2.496910 3.476047 1.490542 13 H 2.288653 2.901076 3.391596 4.310760 2.151739 14 H 2.900914 2.259963 2.985646 3.824917 2.120472 15 C 3.259877 4.194114 2.706825 3.376761 2.162557 16 C 2.720689 3.795753 3.048677 3.864761 2.915484 17 H 3.340212 4.420783 3.377997 4.055030 2.399639 18 C 4.643208 5.350163 2.891807 3.082767 2.830530 19 H 2.231430 3.666795 3.896054 4.817895 3.616868 20 C 4.042522 4.845087 3.398016 3.901519 3.768097 21 O 4.981656 5.652878 3.312336 3.456591 3.715396 22 O 5.697781 6.292324 3.467655 3.316300 3.373149 23 O 4.722533 5.437244 4.269238 4.704907 4.840259 11 12 13 14 15 11 H 0.000000 12 C 2.211490 0.000000 13 H 2.496287 1.122494 0.000000 14 H 2.596961 1.126107 1.800915 0.000000 15 C 2.561678 2.727473 2.720083 3.795594 0.000000 16 C 3.667181 3.095777 3.259056 4.194056 1.408524 17 H 2.490890 2.665660 2.230952 3.666453 1.092959 18 C 2.959640 3.896002 4.042067 4.845054 1.489218 19 H 4.403948 3.348647 3.339115 4.420452 2.234887 20 C 4.461106 4.318491 4.642485 5.350342 2.329745 21 O 4.113460 4.677028 4.981096 5.653044 2.360209 22 O 3.113902 4.623932 4.722305 5.437200 2.503260 23 O 5.603393 5.304740 5.697019 6.292611 3.538124 16 17 18 19 20 16 C 0.000000 17 H 2.234975 0.000000 18 C 2.329787 2.250595 0.000000 19 H 1.092905 2.698155 3.348784 0.000000 20 C 1.489209 3.348785 2.279019 2.250610 0.000000 21 O 2.360222 3.343947 1.408886 3.343957 1.408870 22 O 3.538171 2.931365 1.220443 4.535389 3.406720 23 O 2.503207 4.535372 3.406750 2.931335 1.220449 21 22 23 21 O 0.000000 22 O 2.234738 0.000000 23 O 2.234769 4.438909 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 -0.845628 -0.698573 1.436180 2 1 0 -0.348486 -1.254614 2.245586 3 6 0 -1.302868 -1.357227 0.296922 4 1 0 -1.153399 -2.444340 0.192250 5 6 0 -2.401412 -0.761623 -0.515572 6 1 0 -2.352084 -1.144707 -1.569444 7 1 0 -3.375902 -1.129784 -0.087797 8 6 0 -0.845817 0.698560 1.436257 9 1 0 -0.348735 1.254617 2.245689 10 6 0 -1.303309 1.357305 0.297038 11 1 0 -1.153848 2.444472 0.192328 12 6 0 -2.401365 0.761375 -0.515892 13 1 0 -2.351465 1.143946 -1.569999 14 1 0 -3.375948 1.130180 -0.088939 15 6 0 0.277263 0.704247 -1.026579 16 6 0 0.277248 -0.704277 -1.026507 17 1 0 -0.142215 1.349077 -1.802977 18 6 0 1.466640 1.139552 -0.243212 19 1 0 -0.142320 -1.349078 -1.802803 20 6 0 1.466683 -1.139466 -0.243181 21 8 0 2.154424 0.000053 0.218797 22 8 0 1.948997 2.219490 0.057699 23 8 0 1.949054 -2.219419 0.057677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577576 0.8583480 0.6511384 ********************************************************************** 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 -- -1.55285 -1.45884 -1.44126 -1.36654 -1.22986 Alpha occ. eigenvalues -- -1.19319 -1.18301 -0.96997 -0.89294 -0.87032 Alpha occ. eigenvalues -- -0.83223 -0.81049 -0.68080 -0.66068 -0.64850 Alpha occ. eigenvalues -- -0.64372 -0.62924 -0.60027 -0.58565 -0.57160 Alpha occ. eigenvalues -- -0.55237 -0.54621 -0.54053 -0.52974 -0.52507 Alpha occ. eigenvalues -- -0.47997 -0.47293 -0.45828 -0.45298 -0.44570 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34504 Alpha virt. eigenvalues -- -0.03567 -0.02016 0.02872 0.05605 0.06853 Alpha virt. eigenvalues -- 0.06916 0.09392 0.10662 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13412 0.13822 0.14167 Alpha virt. eigenvalues -- 0.14323 0.14627 0.15075 0.15206 0.15542 Alpha virt. eigenvalues -- 0.15825 0.16196 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19773 0.22913 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150318 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847285 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083498 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861302 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140011 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909912 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.900614 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.150375 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847287 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083414 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861277 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140034 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909922 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900620 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.207006 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206821 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826710 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678863 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826715 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678869 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258622 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265261 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265263 Mulliken atomic charges: 1 1 C -0.150318 2 H 0.152715 3 C -0.083498 4 H 0.138698 5 C -0.140011 6 H 0.090088 7 H 0.099386 8 C -0.150375 9 H 0.152713 10 C -0.083414 11 H 0.138723 12 C -0.140034 13 H 0.090078 14 H 0.099380 15 C -0.207006 16 C -0.206821 17 H 0.173290 18 C 0.321137 19 H 0.173285 20 C 0.321131 21 O -0.258622 22 O -0.265261 23 O -0.265263 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002398 3 C 0.055200 5 C 0.049463 8 C 0.002338 10 C 0.055309 12 C 0.049424 15 C -0.033716 16 C -0.033536 18 C 0.321137 20 C 0.321131 21 O -0.258622 22 O -0.265261 23 O -0.265263 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8555 Y= 0.0001 Z= -1.9265 Tot= 6.1643 N-N= 4.686421780001D+02 E-N=-8.394863511118D+02 KE=-4.711782712402D+01 B after Tr= 0.024387 2.838937 -1.832716 Rot= 0.662784 0.007223 0.373487 -0.648978 Ang= 96.97 deg. Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 C,3,B4,1,A3,2,D2,0 H,5,B5,3,A4,1,D3,0 H,5,B6,3,A5,1,D4,0 C,1,B7,3,A6,5,D5,0 H,8,B8,1,A7,3,D6,0 C,8,B9,1,A8,3,D7,0 H,10,B10,8,A9,1,D8,0 C,10,B11,8,A10,1,D9,0 H,12,B12,10,A11,8,D10,0 H,12,B13,10,A12,8,D11,0 C,10,B14,8,A13,1,D12,0 C,15,B15,10,A14,8,D13,0 H,15,B16,10,A15,8,D14,0 C,15,B17,10,A16,8,D15,0 H,16,B18,15,A17,10,D16,0 C,16,B19,15,A18,10,D17,0 O,18,B20,15,A19,10,D18,0 O,18,B21,15,A20,10,D19,0 O,20,B22,16,A21,15,D20,0 Variables: B1=1.1006676 B2=1.39312636 B3=1.10232147 B4=1.49053363 B5=1.12242262 B6=1.12612838 B7=1.39713345 B8=1.10066767 B9=1.39322014 B10=1.10237759 B11=1.4905419 B12=1.12249385 B13=1.1261074 B14=2.16255671 B15=1.40852422 B16=1.09295885 B17=1.48921838 B18=1.09290544 B19=1.48920876 B20=1.4088858 B21=1.22044273 B22=1.22044904 A1=120.71504661 A2=119.96125549 A3=119.91691774 A4=110.06222825 A5=107.46179592 A6=118.21546682 A7=120.34321787 A8=118.21755792 A9=119.96336875 A10=119.92245169 A11=110.06907565 A12=107.44795767 A13=96.75888828 A14=107.57446154 A15=88.6309656 A16=99.99097985 A17=126.15387204 A18=106.99257305 A19=109.02426223 A20=134.74910136 A21=134.74353136 D1=-0.99565158 D2=156.02508157 D3=155.98406433 D4=-88.49490332 D5=-33.6933967 D6=-170.31299949 D7=0.00259572 D8=-169.26627488 D9=33.66901337 D10=-155.92279006 D11=88.57580325 D12=-65.86698844 D13=57.51900814 D14=-174.78208348 D15=-54.01866769 D16=101.55568393 D17=-106.68875963 D18=111.66869349 D19=-68.93438332 D20=-179.06877075 1\1\GINC-CX1-7-36-2\FTS\RAM1\ZDO\C10H10O3\SCAN-USER-1\17-Feb-2011\0\\# opt=(ts,modredundant,noeigen) freq am1 geom=connectivity\\Title Card Required\\0,1\C,-0.0121561544,-0.0169791078,0.0024431049\H,-0.00500295 23,-0.0561710585,1.1023894601\C,1.1808224644,0.021360751,-0.7159809609 \H,2.14508294,0.0291587851,-0.1818896393\C,1.2135066414,-0.4531801397, -2.1285789859\H,2.0670763203,0.0274142613,-2.6765574168\H,1.429122362, -1.558299061,-2.1089028272\C,-1.2065400964,0.2029379333,-0.6882560759\ H,-2.1500914796,0.3388927793,-0.1380775651\C,-1.1397550823,0.448596206 7,-2.0580203332\H,-2.0342026718,0.7989615511,-2.5988012303\C,-0.088303 2383,-0.2130412777,-2.8816707541\H,0.1107807645,0.3887892083,-3.808038 9638\H,-0.5022705207,-1.2017438596,-3.2269476856\C,-0.1028003949,2.341 7836617,-1.9268039157\C,1.1012700698,2.11982508,-1.2304640714\H,-0.211 8296214,2.4466972326,-3.0092385855\C,-1.0129637109,3.0712661862,-1.000 9371038\H,2.0946672928,2.0214308771,-1.6753492758\C,0.9352806384,2.712 2312545,0.1257236609\O,-0.3545177064,3.2696604326,0.2287164168\O,-2.14 58980973,3.5173759931,-1.0841608063\O,1.6487965847,2.8180889631,1.1101 956035\\Version=EM64L-G09RevB.01\State=1-A\HF=-0.0515044\RMSD=6.291e-0 9\RMSF=7.227e-05\Dipole=0.6587433,-1.6390726,-1.6616614\PG=C01 [X(C10H 10O3)]\\@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 0 minutes 51.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 17 15:43:02 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.0121561544,-0.0169791078,0.0024431049 H,0,-0.0050029523,-0.0561710585,1.1023894601 C,0,1.1808224644,0.021360751,-0.7159809609 H,0,2.14508294,0.0291587851,-0.1818896393 C,0,1.2135066414,-0.4531801397,-2.1285789859 H,0,2.0670763203,0.0274142613,-2.6765574168 H,0,1.429122362,-1.558299061,-2.1089028272 C,0,-1.2065400964,0.2029379333,-0.6882560759 H,0,-2.1500914796,0.3388927793,-0.1380775651 C,0,-1.1397550823,0.4485962067,-2.0580203332 H,0,-2.0342026718,0.7989615511,-2.5988012303 C,0,-0.0883032383,-0.2130412777,-2.8816707541 H,0,0.1107807645,0.3887892083,-3.8080389638 H,0,-0.5022705207,-1.2017438596,-3.2269476856 C,0,-0.1028003949,2.3417836617,-1.9268039157 C,0,1.1012700698,2.11982508,-1.2304640714 H,0,-0.2118296214,2.4466972326,-3.0092385855 C,0,-1.0129637109,3.0712661862,-1.0009371038 H,0,2.0946672928,2.0214308771,-1.6753492758 C,0,0.9352806384,2.7122312545,0.1257236609 O,0,-0.3545177064,3.2696604326,0.2287164168 O,0,-2.1458980973,3.5173759931,-1.0841608063 O,0,1.6487965847,2.8180889631,1.1101956035 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3971 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.7066 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1023 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(3,16) 2.1621 calculate D2E/DX2 analytically ! ! R8 R(3,19) 2.3991 calculate D2E/DX2 analytically ! ! R9 R(3,20) 2.8301 calculate D2E/DX2 analytically ! ! R10 R(4,16) 2.5612 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.1224 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.1261 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.523 calculate D2E/DX2 analytically ! ! R14 R(5,16) 2.7276 calculate D2E/DX2 analytically ! ! R15 R(5,19) 2.6656 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.7207 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.1007 calculate D2E/DX2 analytically ! ! R18 R(8,10) 1.3932 calculate D2E/DX2 analytically ! ! R19 R(8,15) 2.7068 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.1024 calculate D2E/DX2 analytically ! ! R21 R(10,12) 1.4905 calculate D2E/DX2 analytically ! ! R22 R(10,15) 2.1626 calculate D2E/DX2 analytically ! ! R23 R(10,17) 2.3996 calculate D2E/DX2 analytically ! ! R24 R(10,18) 2.8305 calculate D2E/DX2 analytically ! ! R25 R(11,15) 2.5617 calculate D2E/DX2 analytically ! ! R26 R(12,13) 1.1225 calculate D2E/DX2 analytically ! ! R27 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! R28 R(12,15) 2.7275 calculate D2E/DX2 analytically ! ! R29 R(12,17) 2.6657 calculate D2E/DX2 analytically ! ! R30 R(13,15) 2.7201 calculate D2E/DX2 analytically ! ! R31 R(15,16) 1.4085 calculate D2E/DX2 analytically ! ! R32 R(15,17) 1.093 calculate D2E/DX2 analytically ! ! R33 R(15,18) 1.4892 calculate D2E/DX2 analytically ! ! R34 R(16,19) 1.0929 calculate D2E/DX2 analytically ! ! R35 R(16,20) 1.4892 calculate D2E/DX2 analytically ! ! R36 R(18,21) 1.4089 calculate D2E/DX2 analytically ! ! R37 R(18,22) 1.2204 calculate D2E/DX2 analytically ! ! R38 R(20,21) 1.4089 calculate D2E/DX2 analytically ! ! R39 R(20,23) 1.2204 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.715 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.345 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 118.7283 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 118.2155 calculate D2E/DX2 analytically ! ! A5 A(8,1,16) 90.1268 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 119.9613 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 119.9169 calculate D2E/DX2 analytically ! ! A8 A(1,3,19) 123.7344 calculate D2E/DX2 analytically ! ! A9 A(1,3,20) 78.3752 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 116.2477 calculate D2E/DX2 analytically ! ! A11 A(4,3,19) 81.6425 calculate D2E/DX2 analytically ! ! A12 A(4,3,20) 85.7027 calculate D2E/DX2 analytically ! ! A13 A(5,3,20) 125.9068 calculate D2E/DX2 analytically ! ! A14 A(19,3,20) 50.1579 calculate D2E/DX2 analytically ! ! A15 A(3,5,6) 110.0622 calculate D2E/DX2 analytically ! ! A16 A(3,5,7) 107.4618 calculate D2E/DX2 analytically ! ! A17 A(3,5,12) 113.5583 calculate D2E/DX2 analytically ! ! A18 A(6,5,7) 106.4461 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 109.9441 calculate D2E/DX2 analytically ! ! A20 A(6,5,19) 55.5374 calculate D2E/DX2 analytically ! ! A21 A(7,5,12) 109.0888 calculate D2E/DX2 analytically ! ! A22 A(7,5,16) 158.1042 calculate D2E/DX2 analytically ! ! A23 A(7,5,19) 147.6462 calculate D2E/DX2 analytically ! ! A24 A(12,5,16) 88.7913 calculate D2E/DX2 analytically ! ! A25 A(12,5,19) 102.724 calculate D2E/DX2 analytically ! ! A26 A(1,8,9) 120.3432 calculate D2E/DX2 analytically ! ! A27 A(1,8,10) 118.2176 calculate D2E/DX2 analytically ! ! A28 A(1,8,15) 90.1143 calculate D2E/DX2 analytically ! ! A29 A(9,8,10) 120.7143 calculate D2E/DX2 analytically ! ! A30 A(9,8,15) 118.7293 calculate D2E/DX2 analytically ! ! A31 A(8,10,11) 119.9634 calculate D2E/DX2 analytically ! ! A32 A(8,10,12) 119.9225 calculate D2E/DX2 analytically ! ! A33 A(8,10,17) 123.7164 calculate D2E/DX2 analytically ! ! A34 A(8,10,18) 78.3667 calculate D2E/DX2 analytically ! ! A35 A(11,10,12) 116.2549 calculate D2E/DX2 analytically ! ! A36 A(11,10,17) 81.6427 calculate D2E/DX2 analytically ! ! A37 A(11,10,18) 85.7023 calculate D2E/DX2 analytically ! ! A38 A(12,10,18) 125.878 calculate D2E/DX2 analytically ! ! A39 A(17,10,18) 50.1483 calculate D2E/DX2 analytically ! ! A40 A(5,12,10) 113.5604 calculate D2E/DX2 analytically ! ! A41 A(5,12,13) 109.9391 calculate D2E/DX2 analytically ! ! A42 A(5,12,14) 109.1109 calculate D2E/DX2 analytically ! ! A43 A(5,12,15) 88.8038 calculate D2E/DX2 analytically ! ! A44 A(5,12,17) 102.7442 calculate D2E/DX2 analytically ! ! A45 A(10,12,13) 110.0691 calculate D2E/DX2 analytically ! ! A46 A(10,12,14) 107.448 calculate D2E/DX2 analytically ! ! A47 A(13,12,14) 106.433 calculate D2E/DX2 analytically ! ! A48 A(13,12,17) 55.5116 calculate D2E/DX2 analytically ! ! A49 A(14,12,15) 158.0936 calculate D2E/DX2 analytically ! ! A50 A(14,12,17) 147.5996 calculate D2E/DX2 analytically ! ! A51 A(8,15,11) 48.4481 calculate D2E/DX2 analytically ! ! A52 A(8,15,12) 54.7045 calculate D2E/DX2 analytically ! ! A53 A(8,15,13) 77.3579 calculate D2E/DX2 analytically ! ! A54 A(8,15,16) 89.8767 calculate D2E/DX2 analytically ! ! A55 A(8,15,17) 119.2309 calculate D2E/DX2 analytically ! ! A56 A(8,15,18) 81.5685 calculate D2E/DX2 analytically ! ! A57 A(10,15,13) 50.7377 calculate D2E/DX2 analytically ! ! A58 A(10,15,16) 107.5745 calculate D2E/DX2 analytically ! ! A59 A(11,15,12) 49.3091 calculate D2E/DX2 analytically ! ! A60 A(11,15,13) 56.3133 calculate D2E/DX2 analytically ! ! A61 A(11,15,16) 132.789 calculate D2E/DX2 analytically ! ! A62 A(11,15,17) 73.9068 calculate D2E/DX2 analytically ! ! A63 A(11,15,18) 89.8461 calculate D2E/DX2 analytically ! ! A64 A(12,15,16) 91.199 calculate D2E/DX2 analytically ! ! A65 A(12,15,18) 132.8234 calculate D2E/DX2 analytically ! ! A66 A(13,15,16) 99.3027 calculate D2E/DX2 analytically ! ! A67 A(13,15,17) 52.5408 calculate D2E/DX2 analytically ! ! A68 A(13,15,18) 146.0653 calculate D2E/DX2 analytically ! ! A69 A(16,15,17) 126.1582 calculate D2E/DX2 analytically ! ! A70 A(16,15,18) 106.9948 calculate D2E/DX2 analytically ! ! A71 A(17,15,18) 120.5133 calculate D2E/DX2 analytically ! ! A72 A(1,16,4) 48.4506 calculate D2E/DX2 analytically ! ! A73 A(1,16,5) 54.7023 calculate D2E/DX2 analytically ! ! A74 A(1,16,6) 77.3486 calculate D2E/DX2 analytically ! ! A75 A(1,16,15) 89.8822 calculate D2E/DX2 analytically ! ! A76 A(1,16,19) 119.2268 calculate D2E/DX2 analytically ! ! A77 A(1,16,20) 81.5684 calculate D2E/DX2 analytically ! ! A78 A(3,16,6) 50.726 calculate D2E/DX2 analytically ! ! A79 A(3,16,15) 107.5802 calculate D2E/DX2 analytically ! ! A80 A(4,16,5) 49.3086 calculate D2E/DX2 analytically ! ! A81 A(4,16,6) 56.3002 calculate D2E/DX2 analytically ! ! A82 A(4,16,15) 132.7979 calculate D2E/DX2 analytically ! ! A83 A(4,16,19) 73.9026 calculate D2E/DX2 analytically ! ! A84 A(4,16,20) 89.8456 calculate D2E/DX2 analytically ! ! A85 A(5,16,15) 91.2058 calculate D2E/DX2 analytically ! ! A86 A(5,16,20) 132.8208 calculate D2E/DX2 analytically ! ! A87 A(6,16,15) 99.3161 calculate D2E/DX2 analytically ! ! A88 A(6,16,19) 52.5357 calculate D2E/DX2 analytically ! ! A89 A(6,16,20) 146.052 calculate D2E/DX2 analytically ! ! A90 A(15,16,19) 126.1539 calculate D2E/DX2 analytically ! ! A91 A(15,16,20) 106.9926 calculate D2E/DX2 analytically ! ! A92 A(19,16,20) 120.5196 calculate D2E/DX2 analytically ! ! A93 A(10,18,21) 118.513 calculate D2E/DX2 analytically ! ! A94 A(10,18,22) 105.7618 calculate D2E/DX2 analytically ! ! A95 A(15,18,21) 109.0243 calculate D2E/DX2 analytically ! ! A96 A(15,18,22) 134.7491 calculate D2E/DX2 analytically ! ! A97 A(21,18,22) 116.2243 calculate D2E/DX2 analytically ! ! A98 A(3,20,21) 118.5131 calculate D2E/DX2 analytically ! ! A99 A(3,20,23) 105.7626 calculate D2E/DX2 analytically ! ! A100 A(16,20,21) 109.0266 calculate D2E/DX2 analytically ! ! A101 A(16,20,23) 134.7435 calculate D2E/DX2 analytically ! ! A102 A(21,20,23) 116.2275 calculate D2E/DX2 analytically ! ! A103 A(18,21,20) 107.9589 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.9957 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 156.0251 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,19) -101.5522 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,20) -79.0556 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,4) 169.2859 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,5) -33.6934 calculate D2E/DX2 analytically ! ! D7 D(8,1,3,19) 68.7293 calculate D2E/DX2 analytically ! ! D8 D(8,1,3,20) 91.226 calculate D2E/DX2 analytically ! ! D9 D(2,1,8,9) 0.0058 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,10) 170.3214 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,15) 123.9328 calculate D2E/DX2 analytically ! ! D12 D(3,1,8,9) -170.313 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,10) 0.0026 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,15) -46.386 calculate D2E/DX2 analytically ! ! D15 D(16,1,8,9) -123.9296 calculate D2E/DX2 analytically ! ! D16 D(16,1,8,10) 46.386 calculate D2E/DX2 analytically ! ! D17 D(16,1,8,15) -0.0026 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,4) 79.2825 calculate D2E/DX2 analytically ! ! D19 D(2,1,16,5) 143.1807 calculate D2E/DX2 analytically ! ! D20 D(2,1,16,6) 135.1648 calculate D2E/DX2 analytically ! ! D21 D(2,1,16,15) -125.2583 calculate D2E/DX2 analytically ! ! D22 D(2,1,16,19) 102.2978 calculate D2E/DX2 analytically ! ! D23 D(2,1,16,20) -18.056 calculate D2E/DX2 analytically ! ! D24 D(8,1,16,4) -155.4541 calculate D2E/DX2 analytically ! ! D25 D(8,1,16,5) -91.5559 calculate D2E/DX2 analytically ! ! D26 D(8,1,16,6) -99.5719 calculate D2E/DX2 analytically ! ! D27 D(8,1,16,15) 0.005 calculate D2E/DX2 analytically ! ! D28 D(8,1,16,19) -132.4388 calculate D2E/DX2 analytically ! ! D29 D(8,1,16,20) 107.2073 calculate D2E/DX2 analytically ! ! D30 D(1,3,5,6) 155.9841 calculate D2E/DX2 analytically ! ! D31 D(1,3,5,7) -88.4949 calculate D2E/DX2 analytically ! ! D32 D(1,3,5,12) 32.2463 calculate D2E/DX2 analytically ! ! D33 D(4,3,5,6) -46.1707 calculate D2E/DX2 analytically ! ! D34 D(4,3,5,7) 69.3503 calculate D2E/DX2 analytically ! ! D35 D(4,3,5,12) -169.9085 calculate D2E/DX2 analytically ! ! D36 D(20,3,5,6) 58.5367 calculate D2E/DX2 analytically ! ! D37 D(20,3,5,7) 174.0577 calculate D2E/DX2 analytically ! ! D38 D(20,3,5,12) -65.2011 calculate D2E/DX2 analytically ! ! D39 D(1,3,20,21) -33.8759 calculate D2E/DX2 analytically ! ! D40 D(1,3,20,23) 98.6507 calculate D2E/DX2 analytically ! ! D41 D(4,3,20,21) -155.6633 calculate D2E/DX2 analytically ! ! D42 D(4,3,20,23) -23.1367 calculate D2E/DX2 analytically ! ! D43 D(5,3,20,21) 84.7895 calculate D2E/DX2 analytically ! ! D44 D(5,3,20,23) -142.6839 calculate D2E/DX2 analytically ! ! D45 D(19,3,20,21) 121.6408 calculate D2E/DX2 analytically ! ! D46 D(19,3,20,23) -105.8326 calculate D2E/DX2 analytically ! ! D47 D(3,5,12,10) -0.0362 calculate D2E/DX2 analytically ! ! D48 D(3,5,12,13) 123.7725 calculate D2E/DX2 analytically ! ! D49 D(3,5,12,14) -119.8565 calculate D2E/DX2 analytically ! ! D50 D(3,5,12,15) 47.2766 calculate D2E/DX2 analytically ! ! D51 D(3,5,12,17) 66.1512 calculate D2E/DX2 analytically ! ! D52 D(6,5,12,10) -123.8383 calculate D2E/DX2 analytically ! ! D53 D(6,5,12,13) -0.0296 calculate D2E/DX2 analytically ! ! D54 D(6,5,12,14) 116.3415 calculate D2E/DX2 analytically ! ! D55 D(6,5,12,15) -76.5254 calculate D2E/DX2 analytically ! ! D56 D(6,5,12,17) -57.6508 calculate D2E/DX2 analytically ! ! D57 D(7,5,12,10) 119.7848 calculate D2E/DX2 analytically ! ! D58 D(7,5,12,13) -116.4065 calculate D2E/DX2 analytically ! ! D59 D(7,5,12,14) -0.0355 calculate D2E/DX2 analytically ! ! D60 D(7,5,12,15) 167.0976 calculate D2E/DX2 analytically ! ! D61 D(7,5,12,17) -174.0278 calculate D2E/DX2 analytically ! ! D62 D(16,5,12,10) -47.3173 calculate D2E/DX2 analytically ! ! D63 D(16,5,12,13) 76.4914 calculate D2E/DX2 analytically ! ! D64 D(16,5,12,14) -167.1376 calculate D2E/DX2 analytically ! ! D65 D(16,5,12,15) -0.0045 calculate D2E/DX2 analytically ! ! D66 D(16,5,12,17) 18.8701 calculate D2E/DX2 analytically ! ! D67 D(19,5,12,10) -66.1952 calculate D2E/DX2 analytically ! ! D68 D(19,5,12,13) 57.6135 calculate D2E/DX2 analytically ! ! D69 D(19,5,12,14) 173.9846 calculate D2E/DX2 analytically ! ! D70 D(19,5,12,15) -18.8824 calculate D2E/DX2 analytically ! ! D71 D(19,5,12,17) -0.0077 calculate D2E/DX2 analytically ! ! D72 D(7,5,16,1) -56.5425 calculate D2E/DX2 analytically ! ! D73 D(7,5,16,4) 5.8755 calculate D2E/DX2 analytically ! ! D74 D(7,5,16,15) -145.5443 calculate D2E/DX2 analytically ! ! D75 D(7,5,16,20) -30.8339 calculate D2E/DX2 analytically ! ! D76 D(12,5,16,1) 89.0104 calculate D2E/DX2 analytically ! ! D77 D(12,5,16,4) 151.4285 calculate D2E/DX2 analytically ! ! D78 D(12,5,16,15) 0.0087 calculate D2E/DX2 analytically ! ! D79 D(12,5,16,20) 114.7191 calculate D2E/DX2 analytically ! ! D80 D(16,5,19,3) 55.4748 calculate D2E/DX2 analytically ! ! D81 D(1,8,10,11) -169.2663 calculate D2E/DX2 analytically ! ! D82 D(1,8,10,12) 33.669 calculate D2E/DX2 analytically ! ! D83 D(1,8,10,17) -68.7206 calculate D2E/DX2 analytically ! ! D84 D(1,8,10,18) -91.213 calculate D2E/DX2 analytically ! ! D85 D(9,8,10,11) 1.0119 calculate D2E/DX2 analytically ! ! D86 D(9,8,10,12) -156.0528 calculate D2E/DX2 analytically ! ! D87 D(9,8,10,17) 101.5576 calculate D2E/DX2 analytically ! ! D88 D(9,8,10,18) 79.0652 calculate D2E/DX2 analytically ! ! D89 D(1,8,15,11) 155.4599 calculate D2E/DX2 analytically ! ! D90 D(1,8,15,12) 91.5615 calculate D2E/DX2 analytically ! ! D91 D(1,8,15,13) 99.569 calculate D2E/DX2 analytically ! ! D92 D(1,8,15,16) 0.005 calculate D2E/DX2 analytically ! ! D93 D(1,8,15,17) 132.4524 calculate D2E/DX2 analytically ! ! D94 D(1,8,15,18) -107.2004 calculate D2E/DX2 analytically ! ! D95 D(9,8,15,11) -79.287 calculate D2E/DX2 analytically ! ! D96 D(9,8,15,12) -143.1853 calculate D2E/DX2 analytically ! ! D97 D(9,8,15,13) -135.1778 calculate D2E/DX2 analytically ! ! D98 D(9,8,15,16) 125.2582 calculate D2E/DX2 analytically ! ! D99 D(9,8,15,17) -102.2945 calculate D2E/DX2 analytically ! ! D100 D(9,8,15,18) 18.0528 calculate D2E/DX2 analytically ! ! D101 D(8,10,12,5) -32.1849 calculate D2E/DX2 analytically ! ! D102 D(8,10,12,13) -155.9228 calculate D2E/DX2 analytically ! ! D103 D(8,10,12,14) 88.5758 calculate D2E/DX2 analytically ! ! D104 D(11,10,12,5) 169.9286 calculate D2E/DX2 analytically ! ! D105 D(11,10,12,13) 46.1907 calculate D2E/DX2 analytically ! ! D106 D(11,10,12,14) -69.3107 calculate D2E/DX2 analytically ! ! D107 D(18,10,12,5) 65.2356 calculate D2E/DX2 analytically ! ! D108 D(18,10,12,13) -58.5023 calculate D2E/DX2 analytically ! ! D109 D(18,10,12,14) -174.0037 calculate D2E/DX2 analytically ! ! D110 D(8,10,18,21) 33.871 calculate D2E/DX2 analytically ! ! D111 D(8,10,18,22) -98.6501 calculate D2E/DX2 analytically ! ! D112 D(11,10,18,21) 155.6625 calculate D2E/DX2 analytically ! ! D113 D(11,10,18,22) 23.1414 calculate D2E/DX2 analytically ! ! D114 D(12,10,18,21) -84.7907 calculate D2E/DX2 analytically ! ! D115 D(12,10,18,22) 142.6882 calculate D2E/DX2 analytically ! ! D116 D(17,10,18,21) -121.6413 calculate D2E/DX2 analytically ! ! D117 D(17,10,18,22) 105.8376 calculate D2E/DX2 analytically ! ! D118 D(5,12,15,8) -88.9912 calculate D2E/DX2 analytically ! ! D119 D(5,12,15,11) -151.4043 calculate D2E/DX2 analytically ! ! D120 D(5,12,15,16) 0.0087 calculate D2E/DX2 analytically ! ! D121 D(5,12,15,18) -114.6991 calculate D2E/DX2 analytically ! ! D122 D(14,12,15,8) 56.6777 calculate D2E/DX2 analytically ! ! D123 D(14,12,15,11) -5.7354 calculate D2E/DX2 analytically ! ! D124 D(14,12,15,16) 145.6776 calculate D2E/DX2 analytically ! ! D125 D(14,12,15,18) 30.9697 calculate D2E/DX2 analytically ! ! D126 D(15,12,17,10) -55.487 calculate D2E/DX2 analytically ! ! D127 D(8,15,16,1) -0.0026 calculate D2E/DX2 analytically ! ! D128 D(8,15,16,3) 25.5392 calculate D2E/DX2 analytically ! ! D129 D(8,15,16,4) 25.0608 calculate D2E/DX2 analytically ! ! D130 D(8,15,16,5) 54.6875 calculate D2E/DX2 analytically ! ! D131 D(8,15,16,6) 77.1542 calculate D2E/DX2 analytically ! ! D132 D(8,15,16,19) 127.0978 calculate D2E/DX2 analytically ! ! D133 D(8,15,16,20) -81.1467 calculate D2E/DX2 analytically ! ! D134 D(10,15,16,1) -25.5447 calculate D2E/DX2 analytically ! ! D135 D(10,15,16,3) -0.0029 calculate D2E/DX2 analytically ! ! D136 D(10,15,16,4) -0.4812 calculate D2E/DX2 analytically ! ! D137 D(10,15,16,5) 29.1454 calculate D2E/DX2 analytically ! ! D138 D(10,15,16,6) 51.6121 calculate D2E/DX2 analytically ! ! D139 D(10,15,16,19) 101.5557 calculate D2E/DX2 analytically ! ! D140 D(10,15,16,20) -106.6888 calculate D2E/DX2 analytically ! ! D141 D(11,15,16,1) -25.0656 calculate D2E/DX2 analytically ! ! D142 D(11,15,16,3) 0.4762 calculate D2E/DX2 analytically ! ! D143 D(11,15,16,4) -0.0022 calculate D2E/DX2 analytically ! ! D144 D(11,15,16,5) 29.6245 calculate D2E/DX2 analytically ! ! D145 D(11,15,16,6) 52.0911 calculate D2E/DX2 analytically ! ! D146 D(11,15,16,19) 102.0347 calculate D2E/DX2 analytically ! ! D147 D(11,15,16,20) -106.2097 calculate D2E/DX2 analytically ! ! D148 D(12,15,16,1) -54.695 calculate D2E/DX2 analytically ! ! D149 D(12,15,16,3) -29.1532 calculate D2E/DX2 analytically ! ! D150 D(12,15,16,4) -29.6315 calculate D2E/DX2 analytically ! ! D151 D(12,15,16,5) -0.0049 calculate D2E/DX2 analytically ! ! D152 D(12,15,16,6) 22.4618 calculate D2E/DX2 analytically ! ! D153 D(12,15,16,19) 72.4054 calculate D2E/DX2 analytically ! ! D154 D(12,15,16,20) -135.8391 calculate D2E/DX2 analytically ! ! D155 D(13,15,16,1) -77.1685 calculate D2E/DX2 analytically ! ! D156 D(13,15,16,3) -51.6267 calculate D2E/DX2 analytically ! ! D157 D(13,15,16,4) -52.105 calculate D2E/DX2 analytically ! ! D158 D(13,15,16,5) -22.4783 calculate D2E/DX2 analytically ! ! D159 D(13,15,16,6) -0.0117 calculate D2E/DX2 analytically ! ! D160 D(13,15,16,19) 49.9319 calculate D2E/DX2 analytically ! ! D161 D(13,15,16,20) -158.3125 calculate D2E/DX2 analytically ! ! D162 D(17,15,16,1) -127.106 calculate D2E/DX2 analytically ! ! D163 D(17,15,16,3) -101.5642 calculate D2E/DX2 analytically ! ! D164 D(17,15,16,4) -102.0425 calculate D2E/DX2 analytically ! ! D165 D(17,15,16,5) -72.4158 calculate D2E/DX2 analytically ! ! D166 D(17,15,16,6) -49.9492 calculate D2E/DX2 analytically ! ! D167 D(17,15,16,19) -0.0056 calculate D2E/DX2 analytically ! ! D168 D(17,15,16,20) 151.75 calculate D2E/DX2 analytically ! ! D169 D(18,15,16,1) 81.1397 calculate D2E/DX2 analytically ! ! D170 D(18,15,16,3) 106.6815 calculate D2E/DX2 analytically ! ! D171 D(18,15,16,4) 106.2031 calculate D2E/DX2 analytically ! ! D172 D(18,15,16,5) 135.8298 calculate D2E/DX2 analytically ! ! D173 D(18,15,16,6) 158.2965 calculate D2E/DX2 analytically ! ! D174 D(18,15,16,19) -151.7599 calculate D2E/DX2 analytically ! ! D175 D(18,15,16,20) -0.0044 calculate D2E/DX2 analytically ! ! D176 D(8,15,18,21) 86.9522 calculate D2E/DX2 analytically ! ! D177 D(8,15,18,22) -93.6509 calculate D2E/DX2 analytically ! ! D178 D(11,15,18,21) 134.8735 calculate D2E/DX2 analytically ! ! D179 D(11,15,18,22) -45.7296 calculate D2E/DX2 analytically ! ! D180 D(12,15,18,21) 107.9244 calculate D2E/DX2 analytically ! ! D181 D(12,15,18,22) -72.6787 calculate D2E/DX2 analytically ! ! D182 D(13,15,18,21) 138.8816 calculate D2E/DX2 analytically ! ! D183 D(13,15,18,22) -41.7215 calculate D2E/DX2 analytically ! ! D184 D(16,15,18,21) -0.3208 calculate D2E/DX2 analytically ! ! D185 D(16,15,18,22) 179.0762 calculate D2E/DX2 analytically ! ! D186 D(17,15,18,21) -153.9919 calculate D2E/DX2 analytically ! ! D187 D(17,15,18,22) 25.405 calculate D2E/DX2 analytically ! ! D188 D(1,16,20,21) -86.9509 calculate D2E/DX2 analytically ! ! D189 D(1,16,20,23) 93.6522 calculate D2E/DX2 analytically ! ! D190 D(4,16,20,21) -134.8749 calculate D2E/DX2 analytically ! ! D191 D(4,16,20,23) 45.7282 calculate D2E/DX2 analytically ! ! D192 D(5,16,20,21) -107.9231 calculate D2E/DX2 analytically ! ! D193 D(5,16,20,23) 72.6799 calculate D2E/DX2 analytically ! ! D194 D(6,16,20,21) -138.8772 calculate D2E/DX2 analytically ! ! D195 D(6,16,20,23) 41.7258 calculate D2E/DX2 analytically ! ! D196 D(15,16,20,21) 0.3282 calculate D2E/DX2 analytically ! ! D197 D(15,16,20,23) -179.0688 calculate D2E/DX2 analytically ! ! D198 D(19,16,20,21) 153.997 calculate D2E/DX2 analytically ! ! D199 D(19,16,20,23) -25.3999 calculate D2E/DX2 analytically ! ! D200 D(10,18,21,20) 53.2548 calculate D2E/DX2 analytically ! ! D201 D(15,18,21,20) 0.5263 calculate D2E/DX2 analytically ! ! D202 D(22,18,21,20) -178.9963 calculate D2E/DX2 analytically ! ! D203 D(3,20,21,18) -53.2529 calculate D2E/DX2 analytically ! ! D204 D(16,20,21,18) -0.529 calculate D2E/DX2 analytically ! ! D205 D(23,20,21,18) 178.9935 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 -0.012156 -0.016979 0.002443 2 1 0 -0.005003 -0.056171 1.102389 3 6 0 1.180822 0.021361 -0.715981 4 1 0 2.145083 0.029159 -0.181890 5 6 0 1.213507 -0.453180 -2.128579 6 1 0 2.067076 0.027414 -2.676557 7 1 0 1.429122 -1.558299 -2.108903 8 6 0 -1.206540 0.202938 -0.688256 9 1 0 -2.150091 0.338893 -0.138078 10 6 0 -1.139755 0.448596 -2.058020 11 1 0 -2.034203 0.798962 -2.598801 12 6 0 -0.088303 -0.213041 -2.881671 13 1 0 0.110781 0.388789 -3.808039 14 1 0 -0.502271 -1.201744 -3.226948 15 6 0 -0.102800 2.341784 -1.926804 16 6 0 1.101270 2.119825 -1.230464 17 1 0 -0.211830 2.446697 -3.009239 18 6 0 -1.012964 3.071266 -1.000937 19 1 0 2.094667 2.021431 -1.675349 20 6 0 0.935281 2.712231 0.125724 21 8 0 -0.354518 3.269660 0.228716 22 8 0 -2.145898 3.517376 -1.084161 23 8 0 1.648797 2.818089 1.110196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100668 0.000000 3 C 1.393126 2.172249 0.000000 4 H 2.165592 2.505898 1.102321 0.000000 5 C 2.496753 3.475851 1.490534 2.211354 0.000000 6 H 3.391493 4.310561 2.151591 2.495888 1.122423 7 H 2.985085 3.824330 2.120662 2.597307 1.126128 8 C 1.397133 2.171921 2.394418 3.394110 2.891651 9 H 2.171902 2.509231 3.395554 4.306551 3.987890 10 C 2.394525 3.395680 2.714531 3.806042 2.521115 11 H 3.394246 4.306706 3.806056 4.888812 3.512347 12 C 2.891773 3.988017 2.521078 3.512192 1.522998 13 H 3.833997 4.931907 3.292539 4.173329 2.178417 14 H 3.474600 4.505860 3.260942 4.218528 2.170404 15 C 3.048602 3.864682 2.915157 3.666870 3.095997 16 C 2.706605 3.376537 2.162076 2.561238 2.727556 17 H 3.896126 4.817947 3.616734 4.403797 3.349094 18 C 3.397889 3.901388 3.767734 4.460775 4.318619 19 H 3.377693 4.054735 2.399121 2.490404 2.665626 20 C 2.891613 3.082541 2.830113 2.959244 3.896039 21 O 3.312161 3.456388 3.714993 4.113083 4.677081 22 O 4.269102 4.704750 4.839912 5.603059 5.304878 23 O 3.467491 3.316095 3.372775 3.113505 4.623888 6 7 8 9 10 6 H 0.000000 7 H 1.801029 0.000000 8 C 3.834151 3.473746 0.000000 9 H 4.932079 4.504915 1.100668 0.000000 10 C 3.292985 3.260268 1.393220 2.172325 0.000000 11 H 4.173945 4.217973 2.165745 2.506044 1.102378 12 C 2.178429 2.170131 2.496910 3.476047 1.490542 13 H 2.288653 2.901076 3.391596 4.310760 2.151739 14 H 2.900914 2.259963 2.985646 3.824917 2.120472 15 C 3.259877 4.194114 2.706825 3.376761 2.162557 16 C 2.720689 3.795753 3.048677 3.864761 2.915484 17 H 3.340212 4.420783 3.377997 4.055030 2.399639 18 C 4.643208 5.350163 2.891807 3.082767 2.830530 19 H 2.231430 3.666795 3.896054 4.817895 3.616868 20 C 4.042522 4.845087 3.398016 3.901519 3.768097 21 O 4.981656 5.652878 3.312336 3.456591 3.715396 22 O 5.697781 6.292324 3.467655 3.316300 3.373149 23 O 4.722533 5.437244 4.269238 4.704907 4.840259 11 12 13 14 15 11 H 0.000000 12 C 2.211490 0.000000 13 H 2.496287 1.122494 0.000000 14 H 2.596961 1.126107 1.800915 0.000000 15 C 2.561678 2.727473 2.720083 3.795594 0.000000 16 C 3.667181 3.095777 3.259056 4.194056 1.408524 17 H 2.490890 2.665660 2.230952 3.666453 1.092959 18 C 2.959640 3.896002 4.042067 4.845054 1.489218 19 H 4.403948 3.348647 3.339115 4.420452 2.234887 20 C 4.461106 4.318491 4.642485 5.350342 2.329745 21 O 4.113460 4.677028 4.981096 5.653044 2.360209 22 O 3.113902 4.623932 4.722305 5.437200 2.503260 23 O 5.603393 5.304740 5.697019 6.292611 3.538124 16 17 18 19 20 16 C 0.000000 17 H 2.234975 0.000000 18 C 2.329787 2.250595 0.000000 19 H 1.092905 2.698155 3.348784 0.000000 20 C 1.489209 3.348785 2.279019 2.250610 0.000000 21 O 2.360222 3.343947 1.408886 3.343957 1.408870 22 O 3.538171 2.931365 1.220443 4.535389 3.406720 23 O 2.503207 4.535372 3.406750 2.931335 1.220449 21 22 23 21 O 0.000000 22 O 2.234738 0.000000 23 O 2.234769 4.438909 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 -0.845628 -0.698573 1.436180 2 1 0 -0.348486 -1.254614 2.245586 3 6 0 -1.302868 -1.357227 0.296922 4 1 0 -1.153399 -2.444340 0.192250 5 6 0 -2.401412 -0.761623 -0.515572 6 1 0 -2.352084 -1.144707 -1.569444 7 1 0 -3.375902 -1.129784 -0.087797 8 6 0 -0.845817 0.698560 1.436257 9 1 0 -0.348735 1.254617 2.245689 10 6 0 -1.303309 1.357305 0.297038 11 1 0 -1.153848 2.444472 0.192328 12 6 0 -2.401365 0.761375 -0.515892 13 1 0 -2.351465 1.143946 -1.569999 14 1 0 -3.375948 1.130180 -0.088939 15 6 0 0.277263 0.704247 -1.026579 16 6 0 0.277248 -0.704277 -1.026507 17 1 0 -0.142215 1.349077 -1.802977 18 6 0 1.466640 1.139552 -0.243212 19 1 0 -0.142320 -1.349078 -1.802803 20 6 0 1.466683 -1.139466 -0.243181 21 8 0 2.154424 0.000053 0.218797 22 8 0 1.948997 2.219490 0.057699 23 8 0 1.949054 -2.219419 0.057677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577576 0.8583480 0.6511384 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.6421780001 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: chk.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=899243. SCF Done: E(RAM1) = -0.515044348975E-01 A.U. after 2 cycles Convg = 0.1281D-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=811133. 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=8.31D-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=6.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.58D-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=6.51D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 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 -- -1.55285 -1.45884 -1.44126 -1.36654 -1.22986 Alpha occ. eigenvalues -- -1.19319 -1.18301 -0.96997 -0.89294 -0.87032 Alpha occ. eigenvalues -- -0.83223 -0.81049 -0.68080 -0.66068 -0.64850 Alpha occ. eigenvalues -- -0.64372 -0.62924 -0.60027 -0.58565 -0.57160 Alpha occ. eigenvalues -- -0.55237 -0.54621 -0.54053 -0.52974 -0.52507 Alpha occ. eigenvalues -- -0.47997 -0.47293 -0.45828 -0.45298 -0.44570 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34504 Alpha virt. eigenvalues -- -0.03567 -0.02016 0.02872 0.05605 0.06853 Alpha virt. eigenvalues -- 0.06916 0.09392 0.10662 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13412 0.13822 0.14167 Alpha virt. eigenvalues -- 0.14323 0.14627 0.15075 0.15206 0.15542 Alpha virt. eigenvalues -- 0.15825 0.16196 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19773 0.22913 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150318 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847285 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083498 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861302 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140011 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909912 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.900614 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.150375 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847287 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083414 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861277 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140034 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909922 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900620 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.207006 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206821 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826710 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678863 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826715 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678869 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258622 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265261 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265263 Mulliken atomic charges: 1 1 C -0.150318 2 H 0.152715 3 C -0.083498 4 H 0.138698 5 C -0.140011 6 H 0.090088 7 H 0.099386 8 C -0.150375 9 H 0.152713 10 C -0.083414 11 H 0.138723 12 C -0.140034 13 H 0.090078 14 H 0.099380 15 C -0.207006 16 C -0.206821 17 H 0.173290 18 C 0.321137 19 H 0.173285 20 C 0.321131 21 O -0.258622 22 O -0.265261 23 O -0.265263 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002398 3 C 0.055200 5 C 0.049463 8 C 0.002338 10 C 0.055309 12 C 0.049424 15 C -0.033716 16 C -0.033536 18 C 0.321137 20 C 0.321131 21 O -0.258622 22 O -0.265261 23 O -0.265263 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.188768 2 H 0.147453 3 C -0.066573 4 H 0.098123 5 C -0.041859 6 H 0.036060 7 H 0.050493 8 C -0.189087 9 H 0.147442 10 C -0.066118 11 H 0.098111 12 C -0.041953 13 H 0.036053 14 H 0.050504 15 C -0.151138 16 C -0.150720 17 H 0.116873 18 C 1.115124 19 H 0.116853 20 C 1.115009 21 O -0.809775 22 O -0.711068 23 O -0.711040 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041314 2 H 0.000000 3 C 0.031550 4 H 0.000000 5 C 0.044693 6 H 0.000000 7 H 0.000000 8 C -0.041646 9 H 0.000000 10 C 0.031993 11 H 0.000000 12 C 0.044604 13 H 0.000000 14 H 0.000000 15 C -0.034265 16 C -0.033867 17 H 0.000000 18 C 1.115124 19 H 0.000000 20 C 1.115009 21 O -0.809775 22 O -0.711068 23 O -0.711040 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8555 Y= 0.0001 Z= -1.9265 Tot= 6.1643 N-N= 4.686421780001D+02 E-N=-8.394863511416D+02 KE=-4.711782711998D+01 Exact polarizability: 98.567 -0.006 121.589 -0.860 -0.004 82.636 Approx polarizability: 66.315 -0.006 116.023 -0.829 -0.004 72.240 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 --- -806.8011 -4.3163 -3.6379 -1.9537 -0.0104 0.1483 Low frequencies --- 0.4090 62.4065 111.6478 ****** 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 -- -806.8011 62.4022 111.6476 Red. masses -- 6.7058 4.3386 6.8095 Frc consts -- 2.5718 0.0100 0.0500 IR Inten -- 71.2833 1.5342 3.4516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 2 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.37 0.00 -0.17 3 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 4 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 5 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 6 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 7 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 8 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 9 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 10 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 11 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 12 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 13 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.07 0.00 0.06 14 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 15 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 16 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 17 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.18 18 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 19 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 20 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 21 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 22 8 -0.01 0.00 0.00 0.02 -0.06 0.19 -0.21 0.01 0.15 23 8 -0.01 0.00 0.00 -0.02 -0.06 -0.19 -0.20 -0.01 0.15 4 5 6 A A A Frequencies -- 113.3769 165.9532 188.4131 Red. masses -- 7.1788 15.4995 2.2319 Frc consts -- 0.0544 0.2515 0.0467 IR Inten -- 0.2366 0.9830 0.4143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.04 0.05 0.00 -0.02 0.02 0.08 0.00 2 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 0.09 0.02 3 6 -0.12 0.07 0.06 0.02 0.00 -0.01 0.09 0.05 -0.03 4 1 -0.24 0.05 0.13 0.01 0.00 -0.01 0.11 0.05 0.03 5 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 6 1 0.06 0.16 -0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 7 1 -0.07 0.16 -0.12 0.01 0.00 0.04 0.11 -0.24 -0.37 8 6 0.07 0.08 -0.03 0.05 0.00 -0.02 -0.02 0.08 0.00 9 1 0.14 0.07 -0.08 0.07 0.00 -0.03 0.00 0.09 -0.02 10 6 0.11 0.07 -0.06 0.02 0.00 -0.01 -0.09 0.05 0.03 11 1 0.23 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 12 6 0.02 0.14 0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 13 1 -0.06 0.16 0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 14 1 0.07 0.16 0.11 0.01 0.00 0.04 -0.11 -0.24 0.37 15 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 16 6 0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 17 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 -0.06 -0.02 0.04 18 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 19 1 0.02 -0.26 0.12 0.04 0.00 -0.04 0.06 -0.02 -0.04 20 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 21 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 -0.03 0.00 22 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 0.01 -0.04 -0.01 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 -- 221.9193 241.3574 340.3688 Red. masses -- 4.0741 3.2069 3.0443 Frc consts -- 0.1182 0.1101 0.2078 IR Inten -- 4.6876 0.6194 0.4147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.17 0.12 0.02 -0.08 -0.15 0.00 0.05 2 1 -0.24 0.00 0.26 0.23 0.00 -0.17 -0.31 -0.01 0.14 3 6 0.10 0.00 0.09 0.16 0.08 -0.15 0.08 0.03 -0.07 4 1 0.14 0.00 0.11 0.16 0.08 -0.20 0.21 0.06 -0.15 5 6 0.22 0.00 -0.07 -0.02 0.07 0.06 -0.07 0.00 0.11 6 1 0.36 0.00 -0.06 -0.28 -0.01 0.08 -0.28 -0.01 0.11 7 1 0.15 0.01 -0.21 0.08 0.13 0.35 0.03 0.00 0.33 8 6 -0.09 0.00 0.17 -0.12 0.02 0.08 -0.15 0.00 0.05 9 1 -0.24 0.00 0.26 -0.23 0.00 0.17 -0.31 0.00 0.14 10 6 0.10 0.00 0.09 -0.16 0.08 0.15 0.08 -0.03 -0.07 11 1 0.14 0.00 0.11 -0.16 0.08 0.20 0.21 -0.06 -0.15 12 6 0.22 0.00 -0.07 0.02 0.07 -0.06 -0.07 0.00 0.11 13 1 0.36 0.00 -0.06 0.28 -0.01 -0.08 -0.28 0.01 0.11 14 1 0.15 -0.01 -0.22 -0.08 0.13 -0.35 0.03 0.00 0.34 15 6 -0.02 0.00 -0.07 0.00 -0.07 -0.01 0.09 0.00 -0.14 16 6 -0.02 0.00 -0.07 0.00 -0.07 0.01 0.09 0.00 -0.14 17 1 -0.04 0.01 -0.05 -0.08 -0.05 0.05 0.07 0.00 -0.13 18 6 -0.05 0.00 -0.05 -0.03 -0.05 -0.02 0.04 0.00 -0.06 19 1 -0.04 -0.01 -0.05 0.08 -0.06 -0.05 0.07 0.00 -0.13 20 6 -0.05 0.00 -0.05 0.03 -0.05 0.02 0.04 0.00 -0.06 21 8 -0.07 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.00 0.03 22 8 -0.10 0.02 -0.05 -0.05 -0.03 -0.04 0.03 -0.02 0.04 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 -- 392.1171 447.3029 492.4662 Red. masses -- 10.8258 7.7080 2.1140 Frc consts -- 0.9807 0.9086 0.3021 IR Inten -- 18.5178 0.2173 0.3107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 0.03 0.02 0.00 0.17 0.01 -0.08 2 1 -0.07 0.00 0.00 0.10 0.06 -0.02 0.53 0.06 -0.26 3 6 0.03 0.01 -0.06 -0.06 0.00 0.07 -0.09 -0.03 0.06 4 1 0.10 0.02 -0.12 -0.02 0.02 0.02 -0.13 -0.03 0.06 5 6 -0.05 0.00 0.05 0.00 0.04 0.03 -0.01 0.01 -0.01 6 1 -0.18 -0.01 0.05 0.03 0.01 0.04 0.14 0.04 -0.02 7 1 0.01 0.00 0.18 -0.02 0.08 0.01 -0.09 0.01 -0.19 8 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 -0.17 0.01 0.08 9 1 -0.07 0.00 -0.01 -0.11 0.06 0.02 -0.53 0.06 0.26 10 6 0.03 -0.01 -0.06 0.06 0.00 -0.07 0.09 -0.03 -0.06 11 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 0.13 -0.03 -0.06 12 6 -0.05 0.00 0.05 0.00 0.04 -0.03 0.01 0.01 0.01 13 1 -0.18 0.01 0.05 -0.03 0.01 -0.04 -0.14 0.04 0.02 14 1 0.01 0.00 0.19 0.02 0.08 -0.01 0.09 0.01 0.19 15 6 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 -0.01 -0.02 16 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 -0.01 0.02 17 1 0.20 0.01 0.11 -0.09 0.18 0.37 0.03 -0.05 -0.07 18 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 0.00 0.01 -0.02 19 1 0.20 -0.01 0.11 0.08 0.18 -0.37 -0.03 -0.05 0.07 20 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.00 0.01 0.02 21 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 0.01 0.00 22 8 -0.32 0.28 -0.22 -0.03 0.01 -0.16 0.01 0.00 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 -- 549.5434 583.2098 600.5729 Red. masses -- 6.4137 5.5389 5.4358 Frc consts -- 1.1412 1.1100 1.1552 IR Inten -- 11.8690 0.8207 0.8056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.06 0.10 -0.18 0.17 0.11 0.02 0.19 2 1 0.05 0.02 -0.12 0.09 -0.04 0.26 0.15 -0.19 0.01 3 6 -0.04 0.02 -0.04 0.09 -0.06 0.12 -0.05 0.31 0.02 4 1 0.03 0.02 0.02 -0.06 -0.06 -0.06 -0.07 0.30 0.00 5 6 -0.06 -0.09 -0.06 0.18 0.20 0.12 -0.15 0.03 -0.11 6 1 -0.04 -0.05 -0.07 0.28 0.17 0.12 0.11 -0.03 -0.08 7 1 -0.08 -0.10 -0.12 0.19 0.14 0.09 -0.16 -0.13 -0.28 8 6 0.01 0.06 0.06 -0.10 -0.18 -0.17 0.11 -0.02 0.19 9 1 -0.05 0.02 0.12 -0.09 -0.04 -0.26 0.15 0.19 0.01 10 6 0.04 0.02 0.04 -0.09 -0.06 -0.12 -0.05 -0.31 0.02 11 1 -0.03 0.02 -0.02 0.06 -0.06 0.06 -0.07 -0.30 0.00 12 6 0.06 -0.09 0.06 -0.18 0.20 -0.12 -0.15 -0.03 -0.11 13 1 0.04 -0.05 0.07 -0.28 0.17 -0.12 0.11 0.03 -0.08 14 1 0.08 -0.10 0.12 -0.19 0.14 -0.08 -0.16 0.13 -0.28 15 6 0.19 0.13 0.01 0.06 0.05 -0.02 0.04 0.01 -0.05 16 6 -0.19 0.13 -0.01 -0.06 0.05 0.02 0.04 -0.01 -0.05 17 1 0.32 0.33 0.11 0.12 0.09 -0.01 0.06 0.00 -0.06 18 6 0.23 -0.13 0.04 0.09 -0.04 0.00 0.07 0.00 -0.08 19 1 -0.32 0.33 -0.11 -0.12 0.09 0.01 0.06 0.00 -0.06 20 6 -0.23 -0.13 -0.04 -0.09 -0.04 0.00 0.07 0.00 -0.08 21 8 0.00 -0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 0.06 22 8 -0.19 0.09 -0.09 -0.05 0.03 -0.02 -0.02 0.01 0.02 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 -- 677.6370 698.3705 732.2179 Red. masses -- 7.2710 12.1326 5.8979 Frc consts -- 1.9672 3.4864 1.8631 IR Inten -- 6.6259 1.3995 5.8967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.05 0.00 0.00 0.01 0.01 0.00 -0.01 2 1 -0.02 0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 3 6 -0.03 -0.11 0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 4 1 -0.21 -0.15 0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 5 6 0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 6 1 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 7 1 -0.02 0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 8 6 -0.01 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 0.01 9 1 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 10 6 -0.03 0.11 0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 11 1 -0.21 0.15 0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 12 6 0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 13 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 14 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 15 6 -0.05 0.03 0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 16 6 -0.05 -0.03 0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 17 1 -0.31 -0.09 0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.21 18 6 0.26 0.04 -0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 19 1 -0.31 0.09 0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 20 6 0.26 -0.04 -0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 21 8 -0.13 0.00 0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 22 8 -0.05 0.06 0.09 0.13 0.37 0.06 0.09 0.10 -0.03 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 -- 773.3216 800.3669 801.8231 Red. masses -- 6.3610 1.2575 1.1391 Frc consts -- 2.2413 0.4746 0.4315 IR Inten -- 2.3065 1.2168 62.1411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 2 1 0.04 -0.03 -0.01 -0.13 0.02 0.07 0.40 0.06 -0.22 3 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 4 1 0.13 0.05 -0.13 -0.07 -0.05 0.04 0.39 0.08 -0.27 5 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 6 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.13 0.08 -0.01 7 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.08 -0.12 8 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 9 1 -0.04 -0.03 0.01 -0.13 -0.02 0.07 0.40 -0.06 -0.22 10 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 11 1 -0.13 0.05 0.12 -0.07 0.05 0.04 0.39 -0.08 -0.27 12 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 13 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.13 -0.08 -0.01 14 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.08 -0.12 15 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 16 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 17 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.05 18 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.05 20 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 879.6130 895.8437 973.9987 Red. masses -- 1.5238 1.1397 1.5948 Frc consts -- 0.6946 0.5389 0.8914 IR Inten -- 1.6391 15.8690 0.1713 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.08 -0.05 0.01 0.04 0.10 -0.04 0.04 2 1 -0.17 0.01 0.01 0.35 0.05 -0.18 -0.21 -0.05 0.21 3 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 0.01 0.08 -0.01 4 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 -0.32 0.01 0.15 5 6 0.07 0.02 -0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 6 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 7 1 0.15 0.02 0.19 0.01 0.11 0.09 -0.12 -0.03 -0.14 8 6 -0.01 0.04 0.08 -0.05 -0.01 0.04 -0.10 -0.04 -0.04 9 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 0.21 -0.05 -0.21 10 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 -0.01 0.08 0.01 11 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 0.32 0.01 -0.14 12 6 -0.07 0.02 0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 13 1 0.12 0.02 0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 14 1 -0.15 0.02 -0.19 0.01 -0.11 0.09 0.12 -0.03 0.14 15 6 -0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 16 6 0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 17 1 0.02 0.06 -0.01 0.35 -0.09 -0.31 -0.30 0.16 0.31 18 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 19 1 -0.01 0.06 0.00 0.35 0.09 -0.31 0.30 0.15 -0.31 20 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 -- 980.7639 982.9688 995.1361 Red. masses -- 1.3121 1.4286 1.8981 Frc consts -- 0.7436 0.8133 1.1075 IR Inten -- 1.7803 6.1974 0.0622 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.11 0.02 -0.06 -0.04 0.06 -0.08 2 1 -0.19 -0.01 0.15 -0.49 -0.03 0.26 -0.10 0.08 -0.02 3 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 -0.12 0.00 4 1 0.38 0.05 -0.23 0.19 0.03 -0.14 0.26 -0.06 -0.14 5 6 -0.01 -0.03 -0.03 -0.02 0.00 0.01 0.00 0.04 0.08 6 1 -0.05 -0.18 0.03 0.02 0.03 0.00 0.24 0.06 0.08 7 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 -0.11 0.13 -0.14 8 6 0.05 0.00 0.00 -0.11 0.02 0.06 0.04 0.06 0.08 9 1 -0.18 0.01 0.14 0.49 -0.03 -0.26 0.10 0.08 0.02 10 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 -0.12 0.00 11 1 0.38 -0.05 -0.23 -0.20 0.03 0.14 -0.26 -0.06 0.14 12 6 -0.01 0.03 -0.03 0.02 0.00 -0.01 0.00 0.04 -0.08 13 1 -0.05 0.18 0.03 -0.02 0.03 0.00 -0.24 0.06 -0.08 14 1 -0.07 -0.16 0.01 0.04 0.01 0.06 0.11 0.13 0.14 15 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 -0.01 -0.04 16 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 -0.01 0.04 17 1 0.24 -0.18 -0.27 0.21 -0.11 -0.21 -0.34 0.15 0.31 18 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 19 1 0.24 0.18 -0.27 -0.22 -0.11 0.22 0.34 0.15 -0.31 20 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 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 -- 1058.7093 1060.4565 1071.4847 Red. masses -- 2.1777 1.6518 1.9820 Frc consts -- 1.4382 1.0945 1.3407 IR Inten -- 1.7749 2.3037 7.0232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 2 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.18 0.03 0.02 -0.02 3 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 4 1 -0.25 0.09 -0.45 -0.21 -0.01 0.08 -0.04 -0.03 0.04 5 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.03 0.00 0.04 6 1 0.08 0.18 0.04 0.40 -0.13 0.16 0.11 0.04 0.02 7 1 0.08 0.17 0.08 -0.11 -0.07 -0.20 -0.09 0.00 -0.15 8 6 -0.01 0.02 -0.02 0.05 0.00 0.04 0.02 0.00 0.00 9 1 -0.09 0.16 -0.08 0.03 -0.20 0.18 -0.03 0.02 0.02 10 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 11 1 -0.25 -0.09 -0.45 0.21 -0.01 -0.08 0.04 -0.03 -0.04 12 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 0.03 0.00 -0.04 13 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 -0.11 0.04 -0.02 14 1 0.08 -0.17 0.08 0.11 -0.08 0.20 0.09 0.01 0.15 15 6 0.03 -0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 0.09 16 6 0.03 0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 -0.09 17 1 0.05 -0.19 -0.11 0.06 -0.19 -0.22 0.56 0.30 0.08 18 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 19 1 0.05 0.20 -0.11 -0.06 -0.19 0.22 -0.56 0.30 -0.08 20 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 21 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 22 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 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 -- 1094.1083 1099.6433 1099.7227 Red. masses -- 1.5771 2.3785 1.7814 Frc consts -- 1.1123 1.6946 1.2693 IR Inten -- 5.1772 7.7876 13.9217 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 2 1 -0.02 -0.03 -0.01 0.00 0.03 0.02 -0.14 -0.34 -0.19 3 6 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.10 0.08 0.03 4 1 0.03 0.03 -0.16 0.03 -0.01 0.07 0.05 0.11 -0.16 5 6 0.03 0.03 0.02 -0.02 -0.02 -0.01 0.10 -0.01 0.02 6 1 0.06 -0.05 0.05 0.00 -0.02 0.00 0.08 -0.25 0.10 7 1 -0.05 0.19 -0.01 0.00 -0.02 0.02 0.23 -0.18 0.23 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 9 1 -0.02 0.03 -0.01 -0.01 0.01 -0.01 0.14 -0.34 0.19 10 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 11 1 0.03 -0.03 -0.16 0.04 0.00 0.05 -0.04 0.11 0.16 12 6 0.03 -0.03 0.02 -0.01 0.02 0.00 -0.10 -0.01 -0.02 13 1 0.06 0.05 0.05 0.01 0.05 0.01 -0.08 -0.25 -0.10 14 1 -0.05 -0.19 -0.01 0.02 0.04 0.05 -0.23 -0.18 -0.22 15 6 -0.10 0.03 -0.06 0.12 0.01 0.10 0.04 -0.02 0.00 16 6 -0.10 -0.03 -0.06 0.13 -0.01 0.10 -0.03 -0.02 0.01 17 1 0.28 0.55 0.16 0.43 0.41 0.28 0.01 0.14 0.15 18 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.02 0.00 19 1 0.27 -0.55 0.16 0.42 -0.43 0.29 0.03 0.10 -0.13 20 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 21 8 0.03 0.00 0.02 -0.16 0.00 -0.10 -0.01 0.06 0.00 22 8 0.02 0.05 0.02 -0.04 -0.07 -0.02 0.00 -0.02 0.00 23 8 0.02 -0.05 0.02 -0.04 0.07 -0.02 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1165.4593 1170.7789 1182.0255 Red. masses -- 1.2126 1.1502 1.2241 Frc consts -- 0.9704 0.9289 1.0077 IR Inten -- 1.6783 1.5536 0.7561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 2 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 3 6 0.01 0.04 -0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 4 1 0.05 0.03 0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 5 6 0.00 0.00 0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 6 1 0.26 -0.35 0.18 0.05 -0.41 0.09 0.00 -0.11 0.03 7 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 8 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 0.04 9 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 10 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 11 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 12 6 0.00 0.00 0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 13 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 14 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 15 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 17 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.12 0.06 0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 20 6 -0.01 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 8 0.00 -0.01 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 -- 1201.5362 1204.1798 1209.2375 Red. masses -- 1.4121 1.1369 3.1628 Frc consts -- 1.2011 0.9713 2.7248 IR Inten -- 1.1305 29.5695 237.5387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 2 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.07 3 6 -0.03 0.08 0.02 0.01 0.01 0.02 0.02 0.00 0.00 4 1 0.14 0.09 0.15 0.33 0.01 0.46 0.18 0.00 0.30 5 6 0.02 0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 6 1 0.02 0.08 -0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 7 1 0.13 -0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 8 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 9 1 0.04 -0.56 0.24 0.06 -0.30 0.15 0.02 -0.14 0.07 10 6 -0.03 -0.08 0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 11 1 0.14 -0.09 0.15 -0.33 0.01 -0.46 -0.18 0.00 -0.30 12 6 0.02 -0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 13 1 0.02 -0.08 -0.01 0.06 0.21 0.06 0.01 0.13 0.04 14 1 0.13 0.11 0.13 0.01 -0.01 0.00 0.03 0.04 0.00 15 6 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 -0.02 16 6 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 0.05 0.02 17 1 0.07 -0.01 -0.04 0.03 0.07 0.06 -0.33 -0.34 -0.16 18 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 19 1 0.07 0.00 -0.04 -0.03 0.07 -0.06 0.33 -0.34 0.16 20 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 21 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 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 -- 1240.3741 1306.6798 1335.7144 Red. masses -- 1.1164 2.8505 1.3215 Frc consts -- 1.0120 2.8676 1.3892 IR Inten -- 2.6923 11.0606 0.0588 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 2 1 0.02 0.04 0.04 0.01 0.08 0.05 0.07 0.39 0.22 3 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 4 1 0.17 -0.01 0.20 0.05 0.01 0.02 0.21 0.02 0.30 5 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 6 1 -0.25 0.39 -0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 7 1 -0.19 0.35 -0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 8 6 0.01 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 9 1 0.02 -0.04 0.03 -0.01 0.08 -0.05 -0.07 0.39 -0.22 10 6 0.00 0.02 -0.01 0.02 0.00 0.00 0.05 0.02 0.06 11 1 0.17 0.01 0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 12 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 13 1 -0.25 -0.39 -0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 14 1 -0.19 -0.35 -0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 15 6 0.02 0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 16 6 0.02 -0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 17 1 -0.03 0.00 0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 18 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 19 1 -0.03 0.00 0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 20 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 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 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 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 -- 1391.5065 1391.7028 1403.8699 Red. masses -- 1.1131 8.0233 1.4422 Frc consts -- 1.2699 9.1558 1.6747 IR Inten -- 2.6425 207.5864 10.7170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 2 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -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 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 5 6 0.03 0.05 0.02 0.02 -0.01 0.01 -0.08 0.08 -0.06 6 1 -0.44 -0.24 0.08 -0.15 -0.05 0.01 0.48 0.11 -0.03 7 1 -0.07 -0.25 -0.41 -0.02 -0.08 -0.13 0.11 0.17 0.41 8 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 9 1 0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 10 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 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 6 -0.03 0.05 -0.02 0.02 0.00 0.01 -0.08 -0.08 -0.06 13 1 0.43 -0.24 -0.08 -0.17 0.06 0.02 0.48 -0.11 -0.03 14 1 0.07 -0.25 0.41 -0.02 0.09 -0.15 0.11 -0.17 0.42 15 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 17 1 -0.03 -0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 18 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 19 1 0.03 -0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 20 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 21 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2451 1441.4091 1479.8758 Red. masses -- 2.0841 2.3161 5.6537 Frc consts -- 2.4351 2.8352 7.2952 IR Inten -- 1.5947 3.1177 98.0291 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.05 -0.04 0.04 0.14 0.08 2 1 0.00 -0.07 -0.03 0.03 0.24 0.13 0.05 0.06 0.01 3 6 0.02 -0.05 0.01 -0.07 0.08 -0.04 -0.15 -0.06 -0.07 4 1 0.18 -0.04 0.15 0.01 0.07 0.06 0.12 -0.01 -0.11 5 6 -0.03 0.21 -0.02 0.14 -0.11 0.11 0.05 0.00 0.02 6 1 -0.21 -0.37 0.16 -0.26 0.35 -0.10 0.08 -0.10 0.05 7 1 0.05 -0.34 -0.25 -0.17 0.30 -0.19 0.13 -0.16 0.09 8 6 0.00 0.01 0.00 0.01 -0.05 0.04 0.04 -0.14 0.08 9 1 0.00 0.07 -0.03 -0.03 0.24 -0.13 0.05 -0.06 0.01 10 6 0.02 0.05 0.01 0.07 0.08 0.04 -0.15 0.06 -0.07 11 1 0.18 0.04 0.16 -0.01 0.07 -0.06 0.12 0.01 -0.11 12 6 -0.02 -0.21 -0.02 -0.14 -0.11 -0.11 0.05 0.00 0.02 13 1 -0.21 0.38 0.16 0.26 0.35 0.10 0.08 0.10 0.05 14 1 0.05 0.34 -0.25 0.17 0.30 0.19 0.13 0.16 0.09 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 -0.04 17 1 0.02 0.01 0.00 0.00 0.01 0.01 -0.43 0.07 -0.01 18 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 19 1 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.43 -0.07 -0.01 20 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1545.0220 1672.4601 1695.0081 Red. masses -- 4.5411 9.5395 8.4325 Frc consts -- 6.3868 15.7212 14.2742 IR Inten -- 2.7669 13.5118 18.2307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.24 -0.11 0.07 0.43 0.17 -0.14 -0.19 -0.31 2 1 -0.13 -0.15 -0.32 0.02 0.02 -0.07 -0.04 0.30 0.00 3 6 0.15 0.01 0.23 -0.12 -0.13 -0.16 0.21 0.14 0.34 4 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 -0.11 0.15 -0.08 5 6 -0.06 0.03 -0.06 0.02 0.01 0.01 -0.07 0.01 -0.06 6 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 -0.14 0.05 -0.04 7 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 -0.03 0.01 -0.04 8 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 0.14 -0.19 0.31 9 1 -0.13 0.15 -0.32 0.02 -0.02 -0.07 0.04 0.30 0.00 10 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 -0.21 0.13 -0.34 11 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 0.11 0.14 0.09 12 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 0.07 0.01 0.06 13 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 0.14 0.05 0.04 14 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 0.03 0.01 0.04 15 6 0.01 0.06 0.00 0.01 -0.33 -0.03 0.02 0.00 0.00 16 6 0.01 -0.06 0.00 0.01 0.33 -0.03 -0.02 -0.01 0.01 17 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 -0.05 0.01 0.04 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 0.05 0.01 -0.04 20 6 0.00 0.00 0.00 0.00 -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 8 0.00 0.00 0.00 0.01 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 -- 2099.9261 2176.3744 2985.4847 Red. masses -- 13.1581 12.8778 1.0862 Frc consts -- 34.1861 35.9383 5.7041 IR Inten -- 616.9072 199.8430 0.5070 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 1 0.00 0.00 0.01 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 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 7 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 0.20 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 -0.20 15 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 16 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 17 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 18 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 19 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 20 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 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 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 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 -- 3007.9942 3078.2162 3079.1557 Red. masses -- 1.0926 1.0490 1.0519 Frc consts -- 5.8246 5.8563 5.8763 IR Inten -- 11.2764 6.2683 2.0977 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 1 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 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.03 -0.03 -0.03 6 1 0.00 -0.14 -0.36 -0.03 0.17 0.48 -0.04 0.21 0.60 7 1 0.51 0.20 -0.21 0.29 0.10 -0.14 0.40 0.14 -0.20 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.04 0.00 0.05 -0.03 0.02 -0.03 0.02 -0.02 0.02 13 1 0.00 0.14 -0.36 -0.04 -0.21 0.61 0.03 0.16 -0.46 14 1 0.51 -0.20 -0.21 0.38 -0.13 -0.19 -0.32 0.11 0.15 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.5063 3165.5439 3179.2813 Red. masses -- 1.0785 1.0775 1.0779 Frc consts -- 6.3635 6.3614 6.4192 IR Inten -- 47.7812 12.0749 46.5631 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.02 -0.03 0.04 2 1 0.06 -0.06 0.09 0.10 -0.11 0.16 -0.30 0.34 -0.51 3 6 0.01 -0.04 -0.01 0.01 -0.06 -0.01 0.00 -0.01 0.00 4 1 -0.07 0.53 0.05 -0.11 0.79 0.08 -0.02 0.16 0.02 5 6 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 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.02 -0.03 -0.04 9 1 -0.09 -0.10 -0.14 0.07 0.08 0.11 0.31 0.35 0.51 10 6 -0.01 -0.06 0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 11 1 0.11 0.79 -0.08 -0.07 -0.53 0.05 0.02 0.16 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.6558 3220.1493 3226.9680 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5148 6.6017 6.6718 IR Inten -- 73.6444 52.8380 86.2825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.30 -0.34 0.50 0.00 0.00 -0.01 -0.01 0.01 -0.02 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 -0.19 -0.02 0.00 -0.02 0.00 0.00 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 10 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 16 6 0.00 0.00 0.00 0.02 0.03 0.04 -0.02 -0.04 -0.04 17 1 0.01 -0.02 0.02 0.28 -0.43 0.51 0.26 -0.40 0.48 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.02 0.02 -0.27 -0.40 -0.48 0.28 0.43 0.51 20 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 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 -- 1434.887982102.575302771.67061 X 0.99984 0.00000 0.01764 Y 0.00000 1.00000 0.00000 Z -0.01764 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 0.04119 0.03125 Rotational constants (GHZ): 1.25776 0.85835 0.65114 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.8 (Joules/Mol) 116.08863 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.78 160.64 163.12 238.77 271.08 (Kelvin) 319.29 347.26 489.71 564.17 643.57 708.55 790.67 839.11 864.09 974.97 1004.80 1053.50 1112.64 1151.55 1153.64 1265.57 1288.92 1401.37 1411.10 1414.27 1431.78 1523.24 1525.76 1541.63 1574.18 1582.14 1582.25 1676.83 1684.49 1700.67 1728.74 1732.54 1739.82 1784.62 1880.02 1921.79 2002.06 2002.35 2019.85 2026.15 2073.86 2129.21 2222.94 2406.29 2438.74 3021.32 3131.31 4295.44 4327.83 4428.86 4430.21 4553.01 4554.51 4574.27 4589.20 4633.07 4642.88 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195189 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148852 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143685 Sum of electronic and thermal Enthalpies= 0.144629 Sum of electronic and thermal Free Energies= 0.097348 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.446 99.511 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.706 33.485 27.570 Vibration 1 0.597 1.972 4.380 Vibration 2 0.607 1.940 3.240 Vibration 3 0.607 1.938 3.210 Vibration 4 0.624 1.884 2.481 Vibration 5 0.633 1.856 2.243 Vibration 6 0.648 1.808 1.943 Vibration 7 0.658 1.777 1.793 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.992 Vibration 10 0.806 1.367 0.804 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.141 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 0.341016D-68 -68.467225 -157.651612 Total V=0 0.422892D+17 16.626229 38.283307 Vib (Bot) 0.352742D-82 -82.452543 -189.853996 Vib (Bot) 1 0.330828D+01 0.519602 1.196428 Vib (Bot) 2 0.183380D+01 0.263353 0.606392 Vib (Bot) 3 0.180515D+01 0.256514 0.590645 Vib (Bot) 4 0.121594D+01 0.084912 0.195518 Vib (Bot) 5 0.106285D+01 0.026473 0.060957 Vib (Bot) 6 0.890612D+00 -0.050311 -0.115846 Vib (Bot) 7 0.811905D+00 -0.090495 -0.208372 Vib (Bot) 8 0.545414D+00 -0.263274 -0.606211 Vib (Bot) 9 0.457156D+00 -0.339936 -0.782731 Vib (Bot) 10 0.384219D+00 -0.415422 -0.956544 Vib (Bot) 11 0.335960D+00 -0.473713 -1.090764 Vib (Bot) 12 0.285694D+00 -0.544099 -1.252834 Vib (Bot) 13 0.260441D+00 -0.584290 -1.345377 Vib (Bot) 14 0.248482D+00 -0.604704 -1.392383 Vib (V=0) 0.437433D+03 2.640911 6.080923 Vib (V=0) 1 0.384585D+01 0.584992 1.346994 Vib (V=0) 2 0.240074D+01 0.380346 0.875779 Vib (V=0) 3 0.237312D+01 0.375320 0.864205 Vib (V=0) 4 0.181473D+01 0.258812 0.595936 Vib (V=0) 5 0.167459D+01 0.223908 0.515567 Vib (V=0) 6 0.152137D+01 0.182234 0.419609 Vib (V=0) 7 0.145351D+01 0.162419 0.373985 Vib (V=0) 8 0.123992D+01 0.093392 0.215044 Vib (V=0) 9 0.117749D+01 0.070957 0.163384 Vib (V=0) 10 0.113057D+01 0.053299 0.122726 Vib (V=0) 11 0.110239D+01 0.042334 0.097477 Vib (V=0) 12 0.107587D+01 0.031758 0.073125 Vib (V=0) 13 0.106376D+01 0.026845 0.061813 Vib (V=0) 14 0.105834D+01 0.024625 0.056702 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103515D+07 6.015002 13.850054 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060377 0.000021725 0.000031943 2 1 -0.000026448 -0.000003869 -0.000022325 3 6 -0.000051952 -0.000064570 -0.000003936 4 1 0.000034636 0.000047732 0.000010743 5 6 -0.000037605 0.000002357 -0.000029911 6 1 0.000004785 -0.000020301 -0.000032286 7 1 -0.000015309 0.000017838 -0.000007290 8 6 -0.000062939 0.000065166 -0.000159501 9 1 0.000028766 -0.000020050 0.000002354 10 6 0.000034772 -0.000025581 0.000142436 11 1 0.000027303 0.000032519 0.000006775 12 6 -0.000003451 0.000040300 -0.000021454 13 1 0.000003591 -0.000030318 0.000013854 14 1 0.000048433 -0.000020187 0.000022097 15 6 -0.000035553 -0.000077696 -0.000004058 16 6 -0.000052473 -0.000083427 -0.000009635 17 1 0.000008362 0.000004114 0.000032670 18 6 0.000179075 -0.000044843 -0.000099594 19 1 0.000013278 0.000024288 -0.000006066 20 6 0.000003578 -0.000002500 -0.000176641 21 8 -0.000024477 0.000012002 0.000058534 22 8 -0.000282727 0.000101579 -0.000000102 23 8 0.000145978 0.000023723 0.000251395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282727 RMS 0.000072268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000299593 RMS 0.000025588 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 --- -0.02671 0.00033 0.00116 0.00256 0.00306 Eigenvalues --- 0.00355 0.00481 0.00493 0.00665 0.00694 Eigenvalues --- 0.00758 0.00929 0.00937 0.00998 0.01090 Eigenvalues --- 0.01142 0.01377 0.01435 0.01494 0.01554 Eigenvalues --- 0.01569 0.01995 0.02031 0.02158 0.02253 Eigenvalues --- 0.02920 0.03013 0.03306 0.03602 0.03712 Eigenvalues --- 0.04401 0.04514 0.05442 0.05633 0.06276 Eigenvalues --- 0.06346 0.07336 0.07856 0.08068 0.11601 Eigenvalues --- 0.14668 0.16634 0.17294 0.21923 0.21977 Eigenvalues --- 0.24484 0.25344 0.25518 0.26989 0.27612 Eigenvalues --- 0.28797 0.32055 0.32677 0.33440 0.33629 Eigenvalues --- 0.34878 0.35256 0.37848 0.38282 0.45954 Eigenvalues --- 0.62101 1.16542 1.17598 Eigenvectors required to have negative eigenvalues: R7 R22 R10 R25 R9 1 0.31012 0.30992 0.20489 0.20481 0.17416 R24 R8 R23 D6 D82 1 0.17405 0.14213 0.14206 0.12019 -0.12014 Angle between quadratic step and forces= 80.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026530 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07996 -0.00002 0.00000 -0.00007 -0.00007 2.07989 R2 2.63263 -0.00001 0.00000 -0.00014 -0.00014 2.63249 R3 2.64020 0.00003 0.00000 0.00020 0.00020 2.64040 R4 5.11474 -0.00001 0.00000 -0.00037 -0.00037 5.11438 R5 2.08309 0.00003 0.00000 0.00008 0.00008 2.08317 R6 2.81670 0.00001 0.00000 0.00000 0.00000 2.81670 R7 4.08573 -0.00001 0.00000 0.00059 0.00059 4.08632 R8 4.53368 0.00000 0.00000 0.00032 0.00032 4.53400 R9 5.34814 0.00002 0.00000 0.00168 0.00168 5.34982 R10 4.84004 -0.00001 0.00000 -0.00078 -0.00078 4.83925 R11 2.12107 0.00000 0.00000 0.00001 0.00001 2.12108 R12 2.12807 -0.00002 0.00000 -0.00002 -0.00002 2.12805 R13 2.87805 -0.00006 0.00000 -0.00006 -0.00006 2.87799 R14 5.15433 0.00000 0.00000 0.00051 0.00051 5.15485 R15 5.03730 0.00001 0.00000 0.00025 0.00025 5.03756 R16 5.14136 0.00001 0.00000 0.00112 0.00112 5.14248 R17 2.07996 -0.00003 0.00000 -0.00007 -0.00007 2.07989 R18 2.63280 -0.00009 0.00000 -0.00032 -0.00032 2.63249 R19 5.11516 -0.00004 0.00000 -0.00078 -0.00078 5.11437 R20 2.08319 0.00000 0.00000 -0.00002 -0.00002 2.08317 R21 2.81672 0.00002 0.00000 -0.00002 -0.00002 2.81670 R22 4.08664 -0.00001 0.00000 -0.00032 -0.00032 4.08632 R23 4.53466 0.00000 0.00000 -0.00066 -0.00066 4.53400 R24 5.34893 0.00000 0.00000 0.00089 0.00089 5.34982 R25 4.84087 -0.00002 0.00000 -0.00162 -0.00162 4.83925 R26 2.12121 -0.00002 0.00000 -0.00012 -0.00012 2.12109 R27 2.12803 -0.00001 0.00000 0.00002 0.00002 2.12805 R28 5.15418 -0.00001 0.00000 0.00067 0.00067 5.15485 R29 5.03737 0.00000 0.00000 0.00019 0.00019 5.03756 R30 5.14021 -0.00001 0.00000 0.00226 0.00226 5.14247 R31 2.66173 0.00003 0.00000 -0.00007 -0.00007 2.66166 R32 2.06539 -0.00003 0.00000 -0.00006 -0.00006 2.06534 R33 2.81421 0.00003 0.00000 0.00002 0.00002 2.81424 R34 2.06529 0.00001 0.00000 0.00004 0.00004 2.06534 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1.86194 0.00000 0.00000 0.00071 0.00071 1.86265 D171 1.85359 0.00000 0.00000 0.00074 0.00074 1.85434 D172 2.37068 0.00000 0.00000 0.00062 0.00062 2.37130 D173 2.76279 0.00000 0.00000 0.00059 0.00059 2.76338 D174 -2.64871 0.00001 0.00000 0.00046 0.00046 -2.64825 D175 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D176 1.51760 0.00000 0.00000 0.00018 0.00018 1.51778 D177 -1.63452 0.00001 0.00000 0.00055 0.00055 -1.63397 D178 2.35399 -0.00001 0.00000 0.00037 0.00037 2.35436 D179 -0.79813 0.00000 0.00000 0.00074 0.00074 -0.79739 D180 1.88364 0.00000 0.00000 0.00037 0.00037 1.88401 D181 -1.26848 0.00000 0.00000 0.00074 0.00074 -1.26774 D182 2.42394 0.00000 0.00000 0.00061 0.00061 2.42456 D183 -0.72818 0.00000 0.00000 0.00098 0.00098 -0.72719 D184 -0.00560 -0.00001 0.00000 -0.00006 -0.00006 -0.00566 D185 3.12547 0.00000 0.00000 0.00031 0.00031 3.12577 D186 -2.68767 0.00000 0.00000 0.00032 0.00032 -2.68735 D187 0.44340 0.00001 0.00000 0.00068 0.00068 0.44409 D188 -1.51758 0.00001 0.00000 -0.00020 -0.00020 -1.51778 D189 1.63454 0.00000 0.00000 -0.00057 -0.00057 1.63397 D190 -2.35401 0.00000 0.00000 -0.00034 -0.00034 -2.35436 D191 0.79811 -0.00001 0.00000 -0.00071 -0.00071 0.79739 D192 -1.88361 0.00000 0.00000 -0.00039 -0.00039 -1.88401 D193 1.26850 -0.00001 0.00000 -0.00076 -0.00076 1.26774 D194 -2.42387 0.00000 0.00000 -0.00069 -0.00069 -2.42456 D195 0.72825 -0.00001 0.00000 -0.00106 -0.00106 0.72719 D196 0.00573 0.00000 0.00000 -0.00007 -0.00007 0.00566 D197 -3.12534 0.00000 0.00000 -0.00044 -0.00044 -3.12577 D198 2.68775 0.00000 0.00000 -0.00040 -0.00040 2.68735 D199 -0.44331 0.00000 0.00000 -0.00077 -0.00077 -0.44408 D200 0.92947 0.00000 0.00000 -0.00047 -0.00047 0.92900 D201 0.00919 0.00001 0.00000 0.00002 0.00002 0.00921 D202 -3.12407 0.00000 0.00000 -0.00027 -0.00027 -3.12435 D203 -0.92944 0.00001 0.00000 0.00043 0.00043 -0.92901 D204 -0.00923 -0.00001 0.00000 0.00003 0.00003 -0.00921 D205 3.12403 0.00000 0.00000 0.00032 0.00032 3.12435 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001775 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-3.675026D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3971 -DE/DX = 0.0 ! ! R4 R(1,16) 2.7066 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1023 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,16) 2.1621 -DE/DX = 0.0 ! ! R8 R(3,19) 2.3991 -DE/DX = 0.0 ! ! R9 R(3,20) 2.8301 -DE/DX = 0.0 ! ! R10 R(4,16) 2.5612 -DE/DX = 0.0 ! ! R11 R(5,6) 1.1224 -DE/DX = 0.0 ! ! R12 R(5,7) 1.1261 -DE/DX = 0.0 ! ! R13 R(5,12) 1.523 -DE/DX = -0.0001 ! ! R14 R(5,16) 2.7276 -DE/DX = 0.0 ! ! R15 R(5,19) 2.6656 -DE/DX = 0.0 ! ! R16 R(6,16) 2.7207 -DE/DX = 0.0 ! ! R17 R(8,9) 1.1007 -DE/DX = 0.0 ! ! R18 R(8,10) 1.3932 -DE/DX = -0.0001 ! ! R19 R(8,15) 2.7068 -DE/DX = 0.0 ! ! R20 R(10,11) 1.1024 -DE/DX = 0.0 ! ! R21 R(10,12) 1.4905 -DE/DX = 0.0 ! ! R22 R(10,15) 2.1626 -DE/DX = 0.0 ! ! R23 R(10,17) 2.3996 -DE/DX = 0.0 ! ! R24 R(10,18) 2.8305 -DE/DX = 0.0 ! ! R25 R(11,15) 2.5617 -DE/DX = 0.0 ! ! R26 R(12,13) 1.1225 -DE/DX = 0.0 ! ! R27 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R28 R(12,15) 2.7275 -DE/DX = 0.0 ! ! R29 R(12,17) 2.6657 -DE/DX = 0.0 ! ! R30 R(13,15) 2.7201 -DE/DX = 0.0 ! ! R31 R(15,16) 1.4085 -DE/DX = 0.0 ! ! R32 R(15,17) 1.093 -DE/DX = 0.0 ! ! R33 R(15,18) 1.4892 -DE/DX = 0.0 ! ! R34 R(16,19) 1.0929 -DE/DX = 0.0 ! ! R35 R(16,20) 1.4892 -DE/DX = 0.0 ! ! R36 R(18,21) 1.4089 -DE/DX = 0.0001 ! ! R37 R(18,22) 1.2204 -DE/DX = 0.0003 ! ! R38 R(20,21) 1.4089 -DE/DX = 0.0001 ! ! R39 R(20,23) 1.2204 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 120.715 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.345 -DE/DX = 0.0 ! ! A3 A(2,1,16) 118.7283 -DE/DX = 0.0 ! ! A4 A(3,1,8) 118.2155 -DE/DX = 0.0 ! ! A5 A(8,1,16) 90.1268 -DE/DX = 0.0 ! ! A6 A(1,3,4) 119.9613 -DE/DX = 0.0 ! ! A7 A(1,3,5) 119.9169 -DE/DX = 0.0 ! ! A8 A(1,3,19) 123.7344 -DE/DX = 0.0 ! ! A9 A(1,3,20) 78.3752 -DE/DX = 0.0 ! ! A10 A(4,3,5) 116.2477 -DE/DX = 0.0 ! ! A11 A(4,3,19) 81.6425 -DE/DX = 0.0 ! ! A12 A(4,3,20) 85.7027 -DE/DX = 0.0 ! ! A13 A(5,3,20) 125.9068 -DE/DX = 0.0 ! ! A14 A(19,3,20) 50.1579 -DE/DX = 0.0 ! ! A15 A(3,5,6) 110.0622 -DE/DX = 0.0 ! ! A16 A(3,5,7) 107.4618 -DE/DX = 0.0 ! ! A17 A(3,5,12) 113.5583 -DE/DX = 0.0 ! ! A18 A(6,5,7) 106.4461 -DE/DX = 0.0 ! ! A19 A(6,5,12) 109.9441 -DE/DX = 0.0 ! ! A20 A(6,5,19) 55.5374 -DE/DX = 0.0 ! ! A21 A(7,5,12) 109.0888 -DE/DX = 0.0 ! ! A22 A(7,5,16) 158.1042 -DE/DX = 0.0 ! ! A23 A(7,5,19) 147.6462 -DE/DX = 0.0 ! ! A24 A(12,5,16) 88.7913 -DE/DX = 0.0 ! ! A25 A(12,5,19) 102.724 -DE/DX = 0.0 ! ! A26 A(1,8,9) 120.3432 -DE/DX = 0.0 ! ! A27 A(1,8,10) 118.2176 -DE/DX = 0.0 ! ! A28 A(1,8,15) 90.1143 -DE/DX = 0.0 ! ! A29 A(9,8,10) 120.7143 -DE/DX = 0.0 ! ! A30 A(9,8,15) 118.7293 -DE/DX = 0.0 ! ! A31 A(8,10,11) 119.9634 -DE/DX = 0.0 ! ! A32 A(8,10,12) 119.9225 -DE/DX = 0.0 ! ! A33 A(8,10,17) 123.7164 -DE/DX = 0.0 ! ! A34 A(8,10,18) 78.3667 -DE/DX = 0.0 ! ! A35 A(11,10,12) 116.2549 -DE/DX = 0.0 ! ! A36 A(11,10,17) 81.6427 -DE/DX = 0.0 ! ! A37 A(11,10,18) 85.7023 -DE/DX = 0.0 ! ! A38 A(12,10,18) 125.878 -DE/DX = 0.0 ! ! A39 A(17,10,18) 50.1483 -DE/DX = 0.0 ! ! A40 A(5,12,10) 113.5604 -DE/DX = 0.0 ! ! A41 A(5,12,13) 109.9391 -DE/DX = 0.0 ! ! A42 A(5,12,14) 109.1109 -DE/DX = 0.0 ! ! A43 A(5,12,15) 88.8038 -DE/DX = 0.0 ! ! A44 A(5,12,17) 102.7442 -DE/DX = 0.0 ! ! A45 A(10,12,13) 110.0691 -DE/DX = 0.0 ! ! A46 A(10,12,14) 107.448 -DE/DX = 0.0 ! ! A47 A(13,12,14) 106.433 -DE/DX = 0.0 ! ! A48 A(13,12,17) 55.5116 -DE/DX = 0.0 ! ! A49 A(14,12,15) 158.0936 -DE/DX = 0.0 ! ! A50 A(14,12,17) 147.5996 -DE/DX = 0.0 ! ! A51 A(8,15,11) 48.4481 -DE/DX = 0.0 ! ! A52 A(8,15,12) 54.7045 -DE/DX = 0.0 ! ! A53 A(8,15,13) 77.3579 -DE/DX = 0.0 ! ! A54 A(8,15,16) 89.8767 -DE/DX = 0.0 ! ! A55 A(8,15,17) 119.2309 -DE/DX = 0.0 ! ! A56 A(8,15,18) 81.5685 -DE/DX = 0.0 ! ! A57 A(10,15,13) 50.7377 -DE/DX = 0.0 ! ! A58 A(10,15,16) 107.5745 -DE/DX = 0.0 ! ! A59 A(11,15,12) 49.3091 -DE/DX = 0.0 ! ! A60 A(11,15,13) 56.3133 -DE/DX = 0.0 ! ! A61 A(11,15,16) 132.789 -DE/DX = 0.0 ! ! A62 A(11,15,17) 73.9068 -DE/DX = 0.0 ! ! A63 A(11,15,18) 89.8461 -DE/DX = 0.0 ! ! A64 A(12,15,16) 91.199 -DE/DX = 0.0 ! ! A65 A(12,15,18) 132.8234 -DE/DX = 0.0 ! ! A66 A(13,15,16) 99.3027 -DE/DX = 0.0 ! ! A67 A(13,15,17) 52.5408 -DE/DX = 0.0 ! ! A68 A(13,15,18) 146.0653 -DE/DX = 0.0 ! ! A69 A(16,15,17) 126.1582 -DE/DX = 0.0 ! ! A70 A(16,15,18) 106.9948 -DE/DX = 0.0 ! ! A71 A(17,15,18) 120.5133 -DE/DX = 0.0 ! ! A72 A(1,16,4) 48.4506 -DE/DX = 0.0 ! ! A73 A(1,16,5) 54.7023 -DE/DX = 0.0 ! ! A74 A(1,16,6) 77.3486 -DE/DX = 0.0 ! ! A75 A(1,16,15) 89.8822 -DE/DX = 0.0 ! ! A76 A(1,16,19) 119.2268 -DE/DX = 0.0 ! ! A77 A(1,16,20) 81.5684 -DE/DX = 0.0 ! ! A78 A(3,16,6) 50.726 -DE/DX = 0.0 ! ! A79 A(3,16,15) 107.5802 -DE/DX = 0.0 ! ! A80 A(4,16,5) 49.3086 -DE/DX = 0.0 ! ! A81 A(4,16,6) 56.3002 -DE/DX = 0.0 ! ! A82 A(4,16,15) 132.7979 -DE/DX = 0.0 ! ! A83 A(4,16,19) 73.9026 -DE/DX = 0.0 ! ! A84 A(4,16,20) 89.8456 -DE/DX = 0.0 ! ! A85 A(5,16,15) 91.2058 -DE/DX = 0.0 ! ! A86 A(5,16,20) 132.8208 -DE/DX = 0.0 ! ! A87 A(6,16,15) 99.3161 -DE/DX = 0.0 ! ! A88 A(6,16,19) 52.5357 -DE/DX = 0.0 ! ! A89 A(6,16,20) 146.052 -DE/DX = 0.0 ! ! A90 A(15,16,19) 126.1539 -DE/DX = 0.0 ! ! A91 A(15,16,20) 106.9926 -DE/DX = 0.0 ! ! A92 A(19,16,20) 120.5196 -DE/DX = 0.0 ! ! A93 A(10,18,21) 118.513 -DE/DX = 0.0 ! ! A94 A(10,18,22) 105.7618 -DE/DX = 0.0 ! ! A95 A(15,18,21) 109.0243 -DE/DX = 0.0 ! ! A96 A(15,18,22) 134.7491 -DE/DX = 0.0 ! ! A97 A(21,18,22) 116.2243 -DE/DX = 0.0 ! ! A98 A(3,20,21) 118.5131 -DE/DX = 0.0 ! ! A99 A(3,20,23) 105.7626 -DE/DX = 0.0 ! ! A100 A(16,20,21) 109.0266 -DE/DX = 0.0 ! ! A101 A(16,20,23) 134.7435 -DE/DX = 0.0 ! ! A102 A(21,20,23) 116.2275 -DE/DX = 0.0 ! ! A103 A(18,21,20) 107.9589 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.9957 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 156.0251 -DE/DX = 0.0 ! ! D3 D(2,1,3,19) -101.5522 -DE/DX = 0.0 ! ! D4 D(2,1,3,20) -79.0556 -DE/DX = 0.0 ! ! D5 D(8,1,3,4) 169.2859 -DE/DX = 0.0 ! ! D6 D(8,1,3,5) -33.6934 -DE/DX = 0.0 ! ! D7 D(8,1,3,19) 68.7293 -DE/DX = 0.0 ! ! D8 D(8,1,3,20) 91.226 -DE/DX = 0.0 ! ! D9 D(2,1,8,9) 0.0058 -DE/DX = 0.0 ! ! D10 D(2,1,8,10) 170.3214 -DE/DX = 0.0 ! ! D11 D(2,1,8,15) 123.9328 -DE/DX = 0.0 ! ! D12 D(3,1,8,9) -170.313 -DE/DX = 0.0 ! ! D13 D(3,1,8,10) 0.0026 -DE/DX = 0.0 ! ! D14 D(3,1,8,15) -46.386 -DE/DX = 0.0 ! ! D15 D(16,1,8,9) -123.9296 -DE/DX = 0.0 ! ! D16 D(16,1,8,10) 46.386 -DE/DX = 0.0 ! ! D17 D(16,1,8,15) -0.0026 -DE/DX = 0.0 ! ! D18 D(2,1,16,4) 79.2825 -DE/DX = 0.0 ! ! D19 D(2,1,16,5) 143.1807 -DE/DX = 0.0 ! ! D20 D(2,1,16,6) 135.1648 -DE/DX = 0.0 ! ! D21 D(2,1,16,15) -125.2583 -DE/DX = 0.0 ! ! D22 D(2,1,16,19) 102.2978 -DE/DX = 0.0 ! ! D23 D(2,1,16,20) -18.056 -DE/DX = 0.0 ! ! D24 D(8,1,16,4) -155.4541 -DE/DX = 0.0 ! ! D25 D(8,1,16,5) -91.5559 -DE/DX = 0.0 ! ! D26 D(8,1,16,6) -99.5719 -DE/DX = 0.0 ! ! D27 D(8,1,16,15) 0.005 -DE/DX = 0.0 ! ! D28 D(8,1,16,19) -132.4388 -DE/DX = 0.0 ! ! D29 D(8,1,16,20) 107.2073 -DE/DX = 0.0 ! ! D30 D(1,3,5,6) 155.9841 -DE/DX = 0.0 ! ! D31 D(1,3,5,7) -88.4949 -DE/DX = 0.0 ! ! D32 D(1,3,5,12) 32.2463 -DE/DX = 0.0 ! ! D33 D(4,3,5,6) -46.1707 -DE/DX = 0.0 ! ! D34 D(4,3,5,7) 69.3503 -DE/DX = 0.0 ! ! D35 D(4,3,5,12) -169.9085 -DE/DX = 0.0 ! ! D36 D(20,3,5,6) 58.5367 -DE/DX = 0.0 ! ! D37 D(20,3,5,7) 174.0577 -DE/DX = 0.0 ! ! D38 D(20,3,5,12) -65.2011 -DE/DX = 0.0 ! ! D39 D(1,3,20,21) -33.8759 -DE/DX = 0.0 ! ! D40 D(1,3,20,23) 98.6507 -DE/DX = 0.0 ! ! D41 D(4,3,20,21) -155.6633 -DE/DX = 0.0 ! ! D42 D(4,3,20,23) -23.1367 -DE/DX = 0.0 ! ! D43 D(5,3,20,21) 84.7895 -DE/DX = 0.0 ! ! D44 D(5,3,20,23) -142.6839 -DE/DX = 0.0 ! ! D45 D(19,3,20,21) 121.6408 -DE/DX = 0.0 ! ! D46 D(19,3,20,23) -105.8326 -DE/DX = 0.0 ! ! D47 D(3,5,12,10) -0.0362 -DE/DX = 0.0 ! ! D48 D(3,5,12,13) 123.7725 -DE/DX = 0.0 ! ! D49 D(3,5,12,14) -119.8565 -DE/DX = 0.0 ! ! D50 D(3,5,12,15) 47.2766 -DE/DX = 0.0 ! ! D51 D(3,5,12,17) 66.1512 -DE/DX = 0.0 ! ! D52 D(6,5,12,10) -123.8383 -DE/DX = 0.0 ! ! D53 D(6,5,12,13) -0.0296 -DE/DX = 0.0 ! ! D54 D(6,5,12,14) 116.3415 -DE/DX = 0.0 ! ! D55 D(6,5,12,15) -76.5254 -DE/DX = 0.0 ! ! D56 D(6,5,12,17) -57.6508 -DE/DX = 0.0 ! ! D57 D(7,5,12,10) 119.7848 -DE/DX = 0.0 ! ! D58 D(7,5,12,13) -116.4065 -DE/DX = 0.0 ! ! D59 D(7,5,12,14) -0.0355 -DE/DX = 0.0 ! ! D60 D(7,5,12,15) 167.0976 -DE/DX = 0.0 ! ! D61 D(7,5,12,17) -174.0278 -DE/DX = 0.0 ! ! D62 D(16,5,12,10) -47.3173 -DE/DX = 0.0 ! ! D63 D(16,5,12,13) 76.4914 -DE/DX = 0.0 ! ! D64 D(16,5,12,14) -167.1376 -DE/DX = 0.0 ! ! D65 D(16,5,12,15) -0.0045 -DE/DX = 0.0 ! ! D66 D(16,5,12,17) 18.8701 -DE/DX = 0.0 ! ! D67 D(19,5,12,10) -66.1952 -DE/DX = 0.0 ! ! D68 D(19,5,12,13) 57.6135 -DE/DX = 0.0 ! ! D69 D(19,5,12,14) 173.9846 -DE/DX = 0.0 ! ! D70 D(19,5,12,15) -18.8824 -DE/DX = 0.0 ! ! D71 D(19,5,12,17) -0.0077 -DE/DX = 0.0 ! ! D72 D(7,5,16,1) -56.5425 -DE/DX = 0.0 ! ! D73 D(7,5,16,4) 5.8755 -DE/DX = 0.0 ! ! D74 D(7,5,16,15) -145.5443 -DE/DX = 0.0 ! ! D75 D(7,5,16,20) -30.8339 -DE/DX = 0.0 ! ! D76 D(12,5,16,1) 89.0104 -DE/DX = 0.0 ! ! D77 D(12,5,16,4) 151.4285 -DE/DX = 0.0 ! ! D78 D(12,5,16,15) 0.0087 -DE/DX = 0.0 ! ! D79 D(12,5,16,20) 114.7191 -DE/DX = 0.0 ! ! D80 D(16,5,19,3) 55.4748 -DE/DX = 0.0 ! ! D81 D(1,8,10,11) -169.2663 -DE/DX = 0.0 ! ! D82 D(1,8,10,12) 33.669 -DE/DX = 0.0 ! ! D83 D(1,8,10,17) -68.7206 -DE/DX = 0.0 ! ! D84 D(1,8,10,18) -91.213 -DE/DX = 0.0 ! ! D85 D(9,8,10,11) 1.0119 -DE/DX = 0.0 ! ! D86 D(9,8,10,12) -156.0528 -DE/DX = 0.0 ! ! D87 D(9,8,10,17) 101.5576 -DE/DX = 0.0 ! ! D88 D(9,8,10,18) 79.0652 -DE/DX = 0.0 ! ! D89 D(1,8,15,11) 155.4599 -DE/DX = 0.0 ! ! D90 D(1,8,15,12) 91.5615 -DE/DX = 0.0 ! ! D91 D(1,8,15,13) 99.569 -DE/DX = 0.0 ! ! D92 D(1,8,15,16) 0.005 -DE/DX = 0.0 ! ! D93 D(1,8,15,17) 132.4524 -DE/DX = 0.0 ! ! D94 D(1,8,15,18) -107.2004 -DE/DX = 0.0 ! ! D95 D(9,8,15,11) -79.287 -DE/DX = 0.0 ! ! D96 D(9,8,15,12) -143.1853 -DE/DX = 0.0 ! ! D97 D(9,8,15,13) -135.1778 -DE/DX = 0.0 ! ! D98 D(9,8,15,16) 125.2582 -DE/DX = 0.0 ! ! D99 D(9,8,15,17) -102.2945 -DE/DX = 0.0 ! ! D100 D(9,8,15,18) 18.0528 -DE/DX = 0.0 ! ! D101 D(8,10,12,5) -32.1849 -DE/DX = 0.0 ! ! D102 D(8,10,12,13) -155.9228 -DE/DX = 0.0 ! ! D103 D(8,10,12,14) 88.5758 -DE/DX = 0.0 ! ! D104 D(11,10,12,5) 169.9286 -DE/DX = 0.0 ! ! D105 D(11,10,12,13) 46.1907 -DE/DX = 0.0 ! ! D106 D(11,10,12,14) -69.3107 -DE/DX = 0.0 ! ! D107 D(18,10,12,5) 65.2356 -DE/DX = 0.0 ! ! D108 D(18,10,12,13) -58.5023 -DE/DX = 0.0 ! ! D109 D(18,10,12,14) -174.0037 -DE/DX = 0.0 ! ! D110 D(8,10,18,21) 33.871 -DE/DX = 0.0 ! ! D111 D(8,10,18,22) -98.6501 -DE/DX = 0.0 ! ! D112 D(11,10,18,21) 155.6625 -DE/DX = 0.0 ! ! D113 D(11,10,18,22) 23.1414 -DE/DX = 0.0 ! ! D114 D(12,10,18,21) -84.7907 -DE/DX = 0.0 ! ! D115 D(12,10,18,22) 142.6882 -DE/DX = 0.0 ! ! D116 D(17,10,18,21) -121.6413 -DE/DX = 0.0 ! ! D117 D(17,10,18,22) 105.8376 -DE/DX = 0.0 ! ! D118 D(5,12,15,8) -88.9912 -DE/DX = 0.0 ! ! D119 D(5,12,15,11) -151.4043 -DE/DX = 0.0 ! ! D120 D(5,12,15,16) 0.0087 -DE/DX = 0.0 ! ! D121 D(5,12,15,18) -114.6991 -DE/DX = 0.0 ! ! D122 D(14,12,15,8) 56.6777 -DE/DX = 0.0 ! ! D123 D(14,12,15,11) -5.7354 -DE/DX = 0.0 ! ! D124 D(14,12,15,16) 145.6776 -DE/DX = 0.0 ! ! D125 D(14,12,15,18) 30.9697 -DE/DX = 0.0 ! ! D126 D(15,12,17,10) -55.487 -DE/DX = 0.0 ! ! D127 D(8,15,16,1) -0.0026 -DE/DX = 0.0 ! ! D128 D(8,15,16,3) 25.5392 -DE/DX = 0.0 ! ! D129 D(8,15,16,4) 25.0608 -DE/DX = 0.0 ! ! D130 D(8,15,16,5) 54.6875 -DE/DX = 0.0 ! ! D131 D(8,15,16,6) 77.1542 -DE/DX = 0.0 ! ! D132 D(8,15,16,19) 127.0978 -DE/DX = 0.0 ! ! D133 D(8,15,16,20) -81.1467 -DE/DX = 0.0 ! ! D134 D(10,15,16,1) -25.5447 -DE/DX = 0.0 ! ! D135 D(10,15,16,3) -0.0029 -DE/DX = 0.0 ! ! D136 D(10,15,16,4) -0.4812 -DE/DX = 0.0 ! ! D137 D(10,15,16,5) 29.1454 -DE/DX = 0.0 ! ! D138 D(10,15,16,6) 51.6121 -DE/DX = 0.0 ! ! D139 D(10,15,16,19) 101.5557 -DE/DX = 0.0 ! ! D140 D(10,15,16,20) -106.6888 -DE/DX = 0.0 ! ! D141 D(11,15,16,1) -25.0656 -DE/DX = 0.0 ! ! D142 D(11,15,16,3) 0.4762 -DE/DX = 0.0 ! ! D143 D(11,15,16,4) -0.0022 -DE/DX = 0.0 ! ! D144 D(11,15,16,5) 29.6245 -DE/DX = 0.0 ! ! D145 D(11,15,16,6) 52.0911 -DE/DX = 0.0 ! ! D146 D(11,15,16,19) 102.0347 -DE/DX = 0.0 ! ! D147 D(11,15,16,20) -106.2097 -DE/DX = 0.0 ! ! D148 D(12,15,16,1) -54.695 -DE/DX = 0.0 ! ! D149 D(12,15,16,3) -29.1532 -DE/DX = 0.0 ! ! D150 D(12,15,16,4) -29.6315 -DE/DX = 0.0 ! ! D151 D(12,15,16,5) -0.0049 -DE/DX = 0.0 ! ! D152 D(12,15,16,6) 22.4618 -DE/DX = 0.0 ! ! D153 D(12,15,16,19) 72.4054 -DE/DX = 0.0 ! ! D154 D(12,15,16,20) -135.8391 -DE/DX = 0.0 ! ! D155 D(13,15,16,1) -77.1685 -DE/DX = 0.0 ! ! D156 D(13,15,16,3) -51.6267 -DE/DX = 0.0 ! ! D157 D(13,15,16,4) -52.105 -DE/DX = 0.0 ! ! D158 D(13,15,16,5) -22.4783 -DE/DX = 0.0 ! ! D159 D(13,15,16,6) -0.0117 -DE/DX = 0.0 ! ! D160 D(13,15,16,19) 49.9319 -DE/DX = 0.0 ! ! D161 D(13,15,16,20) -158.3125 -DE/DX = 0.0 ! ! D162 D(17,15,16,1) -127.106 -DE/DX = 0.0 ! ! D163 D(17,15,16,3) -101.5642 -DE/DX = 0.0 ! ! D164 D(17,15,16,4) -102.0425 -DE/DX = 0.0 ! ! D165 D(17,15,16,5) -72.4158 -DE/DX = 0.0 ! ! D166 D(17,15,16,6) -49.9492 -DE/DX = 0.0 ! ! D167 D(17,15,16,19) -0.0056 -DE/DX = 0.0 ! ! D168 D(17,15,16,20) 151.75 -DE/DX = 0.0 ! ! D169 D(18,15,16,1) 81.1397 -DE/DX = 0.0 ! ! D170 D(18,15,16,3) 106.6815 -DE/DX = 0.0 ! ! D171 D(18,15,16,4) 106.2031 -DE/DX = 0.0 ! ! D172 D(18,15,16,5) 135.8298 -DE/DX = 0.0 ! ! D173 D(18,15,16,6) 158.2965 -DE/DX = 0.0 ! ! D174 D(18,15,16,19) -151.7599 -DE/DX = 0.0 ! ! D175 D(18,15,16,20) -0.0044 -DE/DX = 0.0 ! ! D176 D(8,15,18,21) 86.9522 -DE/DX = 0.0 ! ! D177 D(8,15,18,22) -93.6509 -DE/DX = 0.0 ! ! D178 D(11,15,18,21) 134.8735 -DE/DX = 0.0 ! ! D179 D(11,15,18,22) -45.7296 -DE/DX = 0.0 ! ! D180 D(12,15,18,21) 107.9244 -DE/DX = 0.0 ! ! D181 D(12,15,18,22) -72.6787 -DE/DX = 0.0 ! ! D182 D(13,15,18,21) 138.8816 -DE/DX = 0.0 ! ! D183 D(13,15,18,22) -41.7215 -DE/DX = 0.0 ! ! D184 D(16,15,18,21) -0.3208 -DE/DX = 0.0 ! ! D185 D(16,15,18,22) 179.0762 -DE/DX = 0.0 ! ! D186 D(17,15,18,21) -153.9919 -DE/DX = 0.0 ! ! D187 D(17,15,18,22) 25.405 -DE/DX = 0.0 ! ! D188 D(1,16,20,21) -86.9509 -DE/DX = 0.0 ! ! D189 D(1,16,20,23) 93.6522 -DE/DX = 0.0 ! ! D190 D(4,16,20,21) -134.8749 -DE/DX = 0.0 ! ! D191 D(4,16,20,23) 45.7282 -DE/DX = 0.0 ! ! D192 D(5,16,20,21) -107.9231 -DE/DX = 0.0 ! ! D193 D(5,16,20,23) 72.6799 -DE/DX = 0.0 ! ! D194 D(6,16,20,21) -138.8772 -DE/DX = 0.0 ! ! D195 D(6,16,20,23) 41.7258 -DE/DX = 0.0 ! ! D196 D(15,16,20,21) 0.3282 -DE/DX = 0.0 ! ! D197 D(15,16,20,23) -179.0688 -DE/DX = 0.0 ! ! D198 D(19,16,20,21) 153.997 -DE/DX = 0.0 ! ! D199 D(19,16,20,23) -25.3999 -DE/DX = 0.0 ! ! D200 D(10,18,21,20) 53.2548 -DE/DX = 0.0 ! ! D201 D(15,18,21,20) 0.5263 -DE/DX = 0.0 ! ! D202 D(22,18,21,20) -178.9963 -DE/DX = 0.0 ! ! D203 D(3,20,21,18) -53.2529 -DE/DX = 0.0 ! ! D204 D(16,20,21,18) -0.529 -DE/DX = 0.0 ! ! 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