Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64988/Gau-17133.inp -scrdir=/home/scan-user-1/run/64988/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 17134. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2851654.cx1b/rwf -------------------------------------------------- # opt=(calcfc,modredundant,noeigen) b3lyp/6-31g(d) -------------------------------------------------- 1/10=4,11=1,14=-1,18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=1,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- MS_ENDO_TS_FROZEN_DFT_OPT ------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.81255 -1.36918 -0.8072 C -1.39679 -0.09087 -1.44547 C -1.39679 -0.09087 1.44547 C -1.81255 -1.36918 0.8072 C -1.93391 1.11313 -0.86903 H -1.47478 2.04302 -1.29154 H -2.99249 1.06641 -1.23127 C -1.93391 1.11313 0.86903 H -1.47478 2.04302 1.29154 H -2.99249 1.06641 1.23127 H -1.3771 -0.01635 2.41905 H -1.3771 -0.01635 -2.41905 C 0.53662 0.63821 -0.69024 C 0.53662 0.63821 0.69024 C 1.74438 -0.07481 -1.21571 C 1.74438 -0.07481 1.21571 O 2.56411 -0.30492 0. O 2.06583 -0.14083 -2.60755 O 2.06583 -0.14083 2.60755 H 0.36963 1.66735 -0.93085 H 0.36963 1.66735 0.93085 H -2.09228 -2.22926 -1.37896 H -2.09228 -2.22926 1.37896 The following ModRedundant input section has been read: B 3 14 F B 2 13 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4881 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.6144 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4389 calculate D2E/DX2 analytically ! ! R5 R(2,12) 0.9766 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.2 frozen, calculate D2E/DX2 analyt! ! R7 R(3,4) 1.4881 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4389 calculate D2E/DX2 analytically ! ! R9 R(3,11) 0.9766 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R11 R(4,23) 1.07 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.7381 calculate D2E/DX2 analytically ! ! R15 R(5,20) 2.3701 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.1198 calculate D2E/DX2 analytically ! ! R17 R(8,10) 1.1198 calculate D2E/DX2 analytically ! ! R18 R(8,21) 2.3701 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.3805 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4977 calculate D2E/DX2 analytically ! ! R21 R(13,20) 1.07 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.4977 calculate D2E/DX2 analytically ! ! R23 R(14,21) 1.07 calculate D2E/DX2 analytically ! ! R24 R(15,17) 1.4842 calculate D2E/DX2 analytically ! ! R25 R(15,18) 1.43 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.4842 calculate D2E/DX2 analytically ! ! R27 R(16,19) 1.43 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.3993 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 122.3003 calculate D2E/DX2 analytically ! ! A3 A(4,1,22) 122.3003 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 116.2758 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.9183 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 112.5186 calculate D2E/DX2 analytically ! ! A7 A(5,2,12) 110.0624 calculate D2E/DX2 analytically ! ! A8 A(5,2,13) 85.0221 calculate D2E/DX2 analytically ! ! A9 A(12,2,13) 107.4099 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 116.2758 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.9183 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 112.5186 calculate D2E/DX2 analytically ! ! A13 A(8,3,11) 110.0624 calculate D2E/DX2 analytically ! ! A14 A(8,3,14) 85.0221 calculate D2E/DX2 analytically ! ! A15 A(11,3,14) 107.4099 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.3993 calculate D2E/DX2 analytically ! ! A17 A(1,4,23) 122.3003 calculate D2E/DX2 analytically ! ! A18 A(3,4,23) 122.3003 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 112.9942 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 100.8577 calculate D2E/DX2 analytically ! ! A21 A(2,5,8) 113.6163 calculate D2E/DX2 analytically ! ! A22 A(2,5,20) 79.7706 calculate D2E/DX2 analytically ! ! A23 A(6,5,7) 107.4686 calculate D2E/DX2 analytically ! ! A24 A(6,5,8) 112.1663 calculate D2E/DX2 analytically ! ! A25 A(6,5,20) 52.95 calculate D2E/DX2 analytically ! ! A26 A(7,5,8) 108.8735 calculate D2E/DX2 analytically ! ! A27 A(7,5,20) 156.9399 calculate D2E/DX2 analytically ! ! A28 A(8,5,20) 91.4946 calculate D2E/DX2 analytically ! ! A29 A(3,8,5) 113.6163 calculate D2E/DX2 analytically ! ! A30 A(3,8,9) 112.9942 calculate D2E/DX2 analytically ! ! A31 A(3,8,10) 100.8577 calculate D2E/DX2 analytically ! ! A32 A(3,8,21) 79.7706 calculate D2E/DX2 analytically ! ! A33 A(5,8,9) 112.1663 calculate D2E/DX2 analytically ! ! A34 A(5,8,10) 108.8735 calculate D2E/DX2 analytically ! ! A35 A(5,8,21) 91.4946 calculate D2E/DX2 analytically ! ! A36 A(9,8,10) 107.4686 calculate D2E/DX2 analytically ! ! A37 A(9,8,21) 52.95 calculate D2E/DX2 analytically ! ! A38 A(10,8,21) 156.9399 calculate D2E/DX2 analytically ! ! A39 A(2,13,14) 110.077 calculate D2E/DX2 analytically ! ! A40 A(2,13,15) 115.4973 calculate D2E/DX2 analytically ! ! A41 A(2,13,20) 95.9924 calculate D2E/DX2 analytically ! ! A42 A(14,13,15) 110.5389 calculate D2E/DX2 analytically ! ! A43 A(14,13,20) 102.9952 calculate D2E/DX2 analytically ! ! A44 A(15,13,20) 120.3208 calculate D2E/DX2 analytically ! ! A45 A(3,14,13) 110.077 calculate D2E/DX2 analytically ! ! A46 A(3,14,16) 115.4973 calculate D2E/DX2 analytically ! ! A47 A(3,14,21) 95.9924 calculate D2E/DX2 analytically ! ! A48 A(13,14,16) 110.5389 calculate D2E/DX2 analytically ! ! A49 A(13,14,21) 102.9952 calculate D2E/DX2 analytically ! ! A50 A(16,14,21) 120.3208 calculate D2E/DX2 analytically ! ! A51 A(13,15,17) 103.4036 calculate D2E/DX2 analytically ! ! A52 A(13,15,18) 123.0066 calculate D2E/DX2 analytically ! ! A53 A(17,15,18) 131.7532 calculate D2E/DX2 analytically ! ! A54 A(14,16,17) 103.4036 calculate D2E/DX2 analytically ! ! A55 A(14,16,19) 123.0066 calculate D2E/DX2 analytically ! ! A56 A(17,16,19) 131.7532 calculate D2E/DX2 analytically ! ! A57 A(15,17,16) 109.9893 calculate D2E/DX2 analytically ! ! A58 A(5,20,13) 85.4638 calculate D2E/DX2 analytically ! ! A59 A(8,21,14) 85.4638 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -43.1973 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.7077 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,13) 52.5377 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,5) 136.8027 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,12) 0.2923 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,13) -127.4623 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,23) 180.0 calculate D2E/DX2 analytically ! ! D9 D(22,1,4,3) 180.0 calculate D2E/DX2 analytically ! ! D10 D(22,1,4,23) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 171.7059 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) -73.8735 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) 42.444 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,20) 129.5796 calculate D2E/DX2 analytically ! ! D15 D(12,2,5,6) -47.7173 calculate D2E/DX2 analytically ! ! D16 D(12,2,5,7) 66.7032 calculate D2E/DX2 analytically ! ! D17 D(12,2,5,8) -176.9792 calculate D2E/DX2 analytically ! ! D18 D(12,2,5,20) -89.8437 calculate D2E/DX2 analytically ! ! D19 D(13,2,5,6) 59.0168 calculate D2E/DX2 analytically ! ! D20 D(13,2,5,7) 173.4373 calculate D2E/DX2 analytically ! ! D21 D(13,2,5,8) -70.2451 calculate D2E/DX2 analytically ! ! D22 D(13,2,5,20) 16.8904 calculate D2E/DX2 analytically ! ! D23 D(1,2,13,14) -49.7668 calculate D2E/DX2 analytically ! ! D24 D(1,2,13,15) 76.2598 calculate D2E/DX2 analytically ! ! D25 D(1,2,13,20) -155.9733 calculate D2E/DX2 analytically ! ! D26 D(5,2,13,14) 66.6523 calculate D2E/DX2 analytically ! ! D27 D(5,2,13,15) -167.3211 calculate D2E/DX2 analytically ! ! D28 D(5,2,13,20) -39.5542 calculate D2E/DX2 analytically ! ! D29 D(12,2,13,14) 176.1375 calculate D2E/DX2 analytically ! ! D30 D(12,2,13,15) -57.8359 calculate D2E/DX2 analytically ! ! D31 D(12,2,13,20) 69.931 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,1) 43.1973 calculate D2E/DX2 analytically ! ! D33 D(8,3,4,23) -136.8027 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 179.7077 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,23) -0.2923 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,1) -52.5377 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,23) 127.4623 calculate D2E/DX2 analytically ! ! D38 D(4,3,8,5) -42.444 calculate D2E/DX2 analytically ! ! D39 D(4,3,8,9) -171.7059 calculate D2E/DX2 analytically ! ! D40 D(4,3,8,10) 73.8735 calculate D2E/DX2 analytically ! ! D41 D(4,3,8,21) -129.5796 calculate D2E/DX2 analytically ! ! D42 D(11,3,8,5) 176.9792 calculate D2E/DX2 analytically ! ! D43 D(11,3,8,9) 47.7173 calculate D2E/DX2 analytically ! ! D44 D(11,3,8,10) -66.7032 calculate D2E/DX2 analytically ! ! D45 D(11,3,8,21) 89.8437 calculate D2E/DX2 analytically ! ! D46 D(14,3,8,5) 70.2451 calculate D2E/DX2 analytically ! ! D47 D(14,3,8,9) -59.0168 calculate D2E/DX2 analytically ! ! D48 D(14,3,8,10) -173.4373 calculate D2E/DX2 analytically ! ! D49 D(14,3,8,21) -16.8904 calculate D2E/DX2 analytically ! ! D50 D(4,3,14,13) 49.7668 calculate D2E/DX2 analytically ! ! D51 D(4,3,14,16) -76.2598 calculate D2E/DX2 analytically ! ! D52 D(4,3,14,21) 155.9733 calculate D2E/DX2 analytically ! ! D53 D(8,3,14,13) -66.6523 calculate D2E/DX2 analytically ! ! D54 D(8,3,14,16) 167.3211 calculate D2E/DX2 analytically ! ! D55 D(8,3,14,21) 39.5542 calculate D2E/DX2 analytically ! ! D56 D(11,3,14,13) -176.1375 calculate D2E/DX2 analytically ! ! D57 D(11,3,14,16) 57.8359 calculate D2E/DX2 analytically ! ! D58 D(11,3,14,21) -69.931 calculate D2E/DX2 analytically ! ! D59 D(2,5,8,3) 0.0 calculate D2E/DX2 analytically ! ! D60 D(2,5,8,9) 129.68 calculate D2E/DX2 analytically ! ! D61 D(2,5,8,10) -111.5148 calculate D2E/DX2 analytically ! ! D62 D(2,5,8,21) 79.4858 calculate D2E/DX2 analytically ! ! D63 D(6,5,8,3) -129.68 calculate D2E/DX2 analytically ! ! D64 D(6,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D65 D(6,5,8,10) 118.8053 calculate D2E/DX2 analytically ! ! D66 D(6,5,8,21) -50.1942 calculate D2E/DX2 analytically ! ! D67 D(7,5,8,3) 111.5148 calculate D2E/DX2 analytically ! ! D68 D(7,5,8,9) -118.8053 calculate D2E/DX2 analytically ! ! D69 D(7,5,8,10) 0.0 calculate D2E/DX2 analytically ! ! D70 D(7,5,8,21) -168.9995 calculate D2E/DX2 analytically ! ! D71 D(20,5,8,3) -79.4858 calculate D2E/DX2 analytically ! ! D72 D(20,5,8,9) 50.1942 calculate D2E/DX2 analytically ! ! D73 D(20,5,8,10) 168.9995 calculate D2E/DX2 analytically ! ! D74 D(20,5,8,21) 0.0 calculate D2E/DX2 analytically ! ! D75 D(2,5,20,13) -36.6548 calculate D2E/DX2 analytically ! ! D76 D(6,5,20,13) -165.9703 calculate D2E/DX2 analytically ! ! D77 D(7,5,20,13) -130.3691 calculate D2E/DX2 analytically ! ! D78 D(8,5,20,13) 77.0804 calculate D2E/DX2 analytically ! ! D79 D(3,8,21,14) 36.6548 calculate D2E/DX2 analytically ! ! D80 D(5,8,21,14) -77.0804 calculate D2E/DX2 analytically ! ! D81 D(9,8,21,14) 165.9703 calculate D2E/DX2 analytically ! ! D82 D(10,8,21,14) 130.3691 calculate D2E/DX2 analytically ! ! D83 D(2,13,14,3) 0.0 calculate D2E/DX2 analytically ! ! D84 D(2,13,14,16) 128.7826 calculate D2E/DX2 analytically ! ! D85 D(2,13,14,21) -101.4446 calculate D2E/DX2 analytically ! ! D86 D(15,13,14,3) -128.7826 calculate D2E/DX2 analytically ! ! D87 D(15,13,14,16) 0.0 calculate D2E/DX2 analytically ! ! D88 D(15,13,14,21) 129.7728 calculate D2E/DX2 analytically ! ! D89 D(20,13,14,3) 101.4446 calculate D2E/DX2 analytically ! ! D90 D(20,13,14,16) -129.7728 calculate D2E/DX2 analytically ! ! D91 D(20,13,14,21) 0.0 calculate D2E/DX2 analytically ! ! D92 D(2,13,15,17) -134.498 calculate D2E/DX2 analytically ! ! D93 D(2,13,15,18) 59.3076 calculate D2E/DX2 analytically ! ! D94 D(14,13,15,17) -8.7075 calculate D2E/DX2 analytically ! ! D95 D(14,13,15,18) -174.9018 calculate D2E/DX2 analytically ! ! D96 D(20,13,15,17) 111.1142 calculate D2E/DX2 analytically ! ! D97 D(20,13,15,18) -55.0801 calculate D2E/DX2 analytically ! ! D98 D(2,13,20,5) 22.7282 calculate D2E/DX2 analytically ! ! D99 D(14,13,20,5) -89.5105 calculate D2E/DX2 analytically ! ! D100 D(15,13,20,5) 146.9788 calculate D2E/DX2 analytically ! ! D101 D(3,14,16,17) 134.498 calculate D2E/DX2 analytically ! ! D102 D(3,14,16,19) -59.3076 calculate D2E/DX2 analytically ! ! D103 D(13,14,16,17) 8.7075 calculate D2E/DX2 analytically ! ! D104 D(13,14,16,19) 174.9018 calculate D2E/DX2 analytically ! ! D105 D(21,14,16,17) -111.1142 calculate D2E/DX2 analytically ! ! D106 D(21,14,16,19) 55.0801 calculate D2E/DX2 analytically ! ! D107 D(3,14,21,8) -22.7282 calculate D2E/DX2 analytically ! ! D108 D(13,14,21,8) 89.5105 calculate D2E/DX2 analytically ! ! D109 D(16,14,21,8) -146.9788 calculate D2E/DX2 analytically ! ! D110 D(13,15,17,16) 14.3078 calculate D2E/DX2 analytically ! ! D111 D(18,15,17,16) 178.7479 calculate D2E/DX2 analytically ! ! D112 D(14,16,17,15) -14.3078 calculate D2E/DX2 analytically ! ! D113 D(19,16,17,15) -178.7479 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.812546 -1.369179 -0.807202 2 6 0 -1.396794 -0.090868 -1.445465 3 6 0 -1.396794 -0.090868 1.445465 4 6 0 -1.812546 -1.369179 0.807202 5 6 0 -1.933910 1.113133 -0.869034 6 1 0 -1.474778 2.043019 -1.291539 7 1 0 -2.992489 1.066408 -1.231273 8 6 0 -1.933910 1.113133 0.869034 9 1 0 -1.474778 2.043019 1.291539 10 1 0 -2.992489 1.066408 1.231273 11 1 0 -1.377099 -0.016352 2.419051 12 1 0 -1.377099 -0.016352 -2.419051 13 6 0 0.536618 0.638214 -0.690243 14 6 0 0.536618 0.638214 0.690243 15 6 0 1.744376 -0.074805 -1.215712 16 6 0 1.744376 -0.074805 1.215712 17 8 0 2.564108 -0.304925 0.000000 18 8 0 2.065833 -0.140833 -2.607548 19 8 0 2.065833 -0.140833 2.607548 20 1 0 0.369627 1.667349 -0.930854 21 1 0 0.369627 1.667349 0.930854 22 1 0 -2.092275 -2.229260 -1.378964 23 1 0 -2.092275 -2.229260 1.378964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488055 0.000000 3 C 2.623249 2.890930 0.000000 4 C 1.614404 2.623249 1.488055 0.000000 5 C 2.486046 1.438883 2.663648 2.997727 0.000000 6 H 3.462913 2.140852 3.471419 4.020186 1.119822 7 H 2.739377 1.982779 3.324223 3.388175 1.119817 8 C 2.997727 2.663648 1.438883 2.486046 1.738068 9 H 4.020186 3.471419 2.140852 3.462913 2.396574 10 H 3.388175 3.324223 1.982779 2.739377 2.352459 11 H 3.525402 3.865285 0.976632 2.148909 3.520977 12 H 2.148909 0.976632 3.865285 3.525402 1.997080 13 C 3.092228 2.200000 2.971681 3.433735 2.522107 14 C 3.433735 2.971681 2.200000 3.092228 2.959798 15 C 3.807096 3.149601 4.116924 4.291769 3.880872 16 C 4.291769 4.116924 3.149601 3.807096 4.391714 17 O 4.575950 4.221840 4.221840 4.575950 4.795652 18 O 4.448809 3.652768 5.330965 5.311419 4.537929 19 O 5.311419 5.330965 3.652768 4.448809 5.445824 20 H 3.741347 2.544876 3.443612 4.123496 2.370076 21 H 4.123496 3.443612 2.544876 3.741347 2.975405 22 H 1.070000 2.249630 3.610238 2.365864 3.384774 23 H 2.365864 3.610238 2.249630 1.070000 4.031150 6 7 8 9 10 6 H 0.000000 7 H 1.805782 0.000000 8 C 2.396574 2.352459 0.000000 9 H 2.583078 3.101902 1.119822 0.000000 10 H 3.101902 2.462545 1.119817 1.805782 0.000000 11 H 4.244883 4.136027 1.997080 2.349858 2.278744 12 H 2.349858 2.278744 3.520977 4.244883 4.136027 13 C 2.526014 3.595923 2.959798 3.153831 4.041060 14 C 3.153831 4.041060 2.522107 2.526014 3.595923 15 C 3.854073 4.872422 4.391714 4.597221 5.452338 16 C 4.597221 5.452338 3.880872 3.854073 4.872422 17 O 4.847011 5.854260 4.795652 4.847011 5.854260 18 O 4.363142 5.379422 5.445824 5.701580 6.463791 19 O 5.701580 6.463791 4.537929 4.363142 5.379422 20 H 1.916521 3.428587 2.975405 2.912385 4.042245 21 H 2.912385 4.042245 2.370076 1.916521 3.428587 22 H 4.317559 3.419594 4.031150 5.075949 4.299436 23 H 5.075949 4.299436 3.384774 4.317559 3.419594 11 12 13 14 15 11 H 0.000000 12 H 4.838102 0.000000 13 C 3.709243 2.660742 0.000000 14 C 2.660742 3.709243 1.380486 0.000000 15 C 4.791506 3.345900 1.497729 2.366377 0.000000 16 C 3.345900 4.791506 2.366377 1.497729 2.431425 17 O 4.633379 4.633379 2.340227 2.340227 1.484208 18 O 6.093929 3.450334 2.573222 3.717638 1.430000 19 O 3.450334 6.093929 3.717638 2.573222 3.837318 20 H 4.136154 2.846162 1.070000 1.927423 2.237450 21 H 2.846162 4.136154 1.927423 1.070000 3.087520 22 H 4.453466 2.547590 3.950673 4.406257 4.403205 23 H 2.547590 4.453466 4.406257 3.950673 5.108220 16 17 18 19 20 16 C 0.000000 17 O 1.484208 0.000000 18 O 3.837318 2.659795 0.000000 19 O 1.430000 2.659795 5.215095 0.000000 20 H 3.087520 3.093881 2.992982 4.320523 0.000000 21 H 2.237450 3.093881 4.320523 2.992982 1.861708 22 H 5.108220 5.223650 4.812567 6.127289 4.630910 23 H 4.403205 5.223650 6.127289 4.812567 5.155559 21 22 23 21 H 0.000000 22 H 5.155559 0.000000 23 H 4.630910 2.757929 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438713 -1.826733 0.807202 2 6 0 -0.152103 -1.437422 1.445465 3 6 0 -0.152103 -1.437422 -1.445465 4 6 0 -1.438713 -1.826733 -0.807202 5 6 0 1.040570 -1.999245 0.869034 6 1 0 1.979723 -1.559380 1.291539 7 1 0 0.972032 -3.056636 1.231273 8 6 0 1.040570 -1.999245 -0.869034 9 1 0 1.979723 -1.559380 -1.291539 10 1 0 0.972032 -3.056636 -1.231273 11 1 0 -0.077197 -1.419268 -2.419051 12 1 0 -0.077197 -1.419268 2.419051 13 6 0 0.616682 0.480549 0.690243 14 6 0 0.616682 0.480549 -0.690243 15 6 0 -0.071287 1.702749 1.215712 16 6 0 -0.071287 1.702749 -1.215712 17 8 0 -0.284459 2.527051 0.000000 18 8 0 -0.130674 2.025499 2.607548 19 8 0 -0.130674 2.025499 -2.607548 20 1 0 1.642156 0.292378 0.930854 21 1 0 1.642156 0.292378 -0.930854 22 1 0 -2.304377 -2.088672 1.378964 23 1 0 -2.304377 -2.088672 -1.378964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0414500 0.7402855 0.5366977 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 767.1729422082 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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") (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") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (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. Keep R1 ints in memory in canonical form, NReq=274987335. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.392303345 A.U. after 17 cycles Convg = 0.8100D-08 -V/T = 2.0116 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422817. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4. 36 vectors produced by pass 0 Test12= 2.02D-10 2.56D-07 XBig12= 2.40D-01 1.76D-01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.02D-10 2.56D-07 XBig12= 5.36D-01 2.14D-01. 36 vectors produced by pass 2 Test12= 2.02D-10 2.56D-07 XBig12= 2.88D-03 7.79D-03. 36 vectors produced by pass 3 Test12= 2.02D-10 2.56D-07 XBig12= 4.01D-05 8.12D-04. 36 vectors produced by pass 4 Test12= 2.02D-10 2.56D-07 XBig12= 2.66D-07 8.52D-05. 20 vectors produced by pass 5 Test12= 2.02D-10 2.56D-07 XBig12= 7.43D-10 3.22D-06. Inverted reduced A of dimension 200 with in-core refinement. 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") (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") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (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 -- -19.23844 -19.17026 -19.17026 -10.36407 -10.36406 Alpha occ. eigenvalues -- -10.24899 -10.24885 -10.23723 -10.23721 -10.22866 Alpha occ. eigenvalues -- -10.22804 -10.22602 -10.22596 -1.08284 -0.95923 Alpha occ. eigenvalues -- -0.94691 -0.86803 -0.82487 -0.79835 -0.73813 Alpha occ. eigenvalues -- -0.70206 -0.64710 -0.62193 -0.60371 -0.58938 Alpha occ. eigenvalues -- -0.53725 -0.53545 -0.48739 -0.48251 -0.46333 Alpha occ. eigenvalues -- -0.45161 -0.44558 -0.43462 -0.41462 -0.41359 Alpha occ. eigenvalues -- -0.40601 -0.39544 -0.38749 -0.38231 -0.34652 Alpha occ. eigenvalues -- -0.34007 -0.32207 -0.30001 -0.28101 -0.27423 Alpha occ. eigenvalues -- -0.25524 -0.25070 Alpha virt. eigenvalues -- -0.11341 -0.07698 -0.04487 -0.02053 0.03088 Alpha virt. eigenvalues -- 0.05224 0.05903 0.09360 0.09589 0.10824 Alpha virt. eigenvalues -- 0.12037 0.14687 0.15143 0.15724 0.16402 Alpha virt. eigenvalues -- 0.16604 0.17059 0.19250 0.20454 0.22279 Alpha virt. eigenvalues -- 0.22886 0.23592 0.26539 0.27548 0.33013 Alpha virt. eigenvalues -- 0.34368 0.35919 0.39986 0.43172 0.46416 Alpha virt. eigenvalues -- 0.49758 0.50617 0.50620 0.53059 0.53494 Alpha virt. eigenvalues -- 0.54620 0.55254 0.55417 0.56993 0.58523 Alpha virt. eigenvalues -- 0.59915 0.60891 0.62883 0.64218 0.65857 Alpha virt. eigenvalues -- 0.66175 0.69894 0.72332 0.74119 0.74455 Alpha virt. eigenvalues -- 0.76054 0.77628 0.78892 0.80881 0.82842 Alpha virt. eigenvalues -- 0.83086 0.84146 0.84245 0.86862 0.88100 Alpha virt. eigenvalues -- 0.88812 0.89021 0.91531 0.91810 0.92337 Alpha virt. eigenvalues -- 0.95544 0.95688 0.95796 0.97075 0.97654 Alpha virt. eigenvalues -- 0.99534 1.00708 1.01591 1.04331 1.05365 Alpha virt. eigenvalues -- 1.08035 1.09389 1.11649 1.13046 1.15612 Alpha virt. eigenvalues -- 1.21894 1.27045 1.32317 1.32863 1.34150 Alpha virt. eigenvalues -- 1.35923 1.36091 1.40563 1.43140 1.44346 Alpha virt. eigenvalues -- 1.47595 1.50878 1.53286 1.54879 1.61871 Alpha virt. eigenvalues -- 1.66758 1.67037 1.69380 1.70535 1.71116 Alpha virt. eigenvalues -- 1.71935 1.74175 1.75257 1.78393 1.78720 Alpha virt. eigenvalues -- 1.79237 1.82053 1.84303 1.85490 1.85689 Alpha virt. eigenvalues -- 1.87244 1.87365 1.89260 1.92353 1.94475 Alpha virt. eigenvalues -- 1.96005 1.97986 2.01198 2.01416 2.05999 Alpha virt. eigenvalues -- 2.06747 2.09699 2.09870 2.13910 2.16394 Alpha virt. eigenvalues -- 2.20600 2.22509 2.22582 2.24074 2.29175 Alpha virt. eigenvalues -- 2.29243 2.32389 2.37030 2.38343 2.40298 Alpha virt. eigenvalues -- 2.40753 2.45139 2.45463 2.47579 2.48821 Alpha virt. eigenvalues -- 2.54228 2.56788 2.58256 2.58844 2.62355 Alpha virt. eigenvalues -- 2.67094 2.68339 2.74222 2.75124 2.75962 Alpha virt. eigenvalues -- 2.80247 2.89780 2.91271 2.94445 3.04990 Alpha virt. eigenvalues -- 3.71262 3.91277 3.99274 4.03890 4.18900 Alpha virt. eigenvalues -- 4.20502 4.23786 4.32750 4.40279 4.42942 Alpha virt. eigenvalues -- 4.55679 4.63225 4.75255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993284 0.479769 -0.030685 0.478775 -0.043618 0.005658 2 C 0.479769 4.941247 -0.007864 -0.030685 0.371371 -0.042222 3 C -0.030685 -0.007864 4.941247 0.479769 -0.024489 0.000968 4 C 0.478775 -0.030685 0.479769 4.993284 -0.021117 0.000368 5 C -0.043618 0.371371 -0.024489 -0.021117 5.106789 0.364671 6 H 0.005658 -0.042222 0.000968 0.000368 0.364671 0.589878 7 H -0.009258 -0.059199 0.001186 0.002790 0.366640 -0.035288 8 C -0.021117 -0.024489 0.371371 -0.043618 0.323259 -0.023568 9 H 0.000368 0.000968 -0.042222 0.005658 -0.023568 -0.003131 10 H 0.002790 0.001186 -0.059199 -0.009258 -0.024839 0.002401 11 H 0.004208 -0.000132 0.381344 -0.038277 0.005219 -0.000116 12 H -0.038277 0.381344 -0.000132 0.004208 -0.057245 -0.003025 13 C -0.005044 0.132542 -0.019172 -0.010958 -0.026464 -0.013708 14 C -0.010958 -0.019172 0.132542 -0.005044 -0.021520 0.001019 15 C -0.000495 0.000105 0.000286 -0.000106 0.000746 0.000587 16 C -0.000106 0.000286 0.000105 -0.000495 0.000134 -0.000068 17 O 0.000031 0.000146 0.000146 0.000031 -0.000024 -0.000001 18 O -0.000049 -0.001154 -0.000002 0.000006 0.000035 -0.000011 19 O 0.000006 -0.000002 -0.001154 -0.000049 -0.000001 0.000000 20 H 0.000452 -0.015653 0.002540 0.000276 -0.005718 0.007306 21 H 0.000276 0.002540 -0.015653 0.000452 -0.002555 -0.000331 22 H 0.363221 -0.040490 0.002552 -0.032885 0.003849 -0.000157 23 H -0.032885 0.002552 -0.040490 0.363221 0.000113 0.000005 7 8 9 10 11 12 1 C -0.009258 -0.021117 0.000368 0.002790 0.004208 -0.038277 2 C -0.059199 -0.024489 0.000968 0.001186 -0.000132 0.381344 3 C 0.001186 0.371371 -0.042222 -0.059199 0.381344 -0.000132 4 C 0.002790 -0.043618 0.005658 -0.009258 -0.038277 0.004208 5 C 0.366640 0.323259 -0.023568 -0.024839 0.005219 -0.057245 6 H -0.035288 -0.023568 -0.003131 0.002401 -0.000116 -0.003025 7 H 0.603986 -0.024839 0.002401 -0.006171 -0.000108 -0.000982 8 C -0.024839 5.106789 0.364671 0.366640 -0.057245 0.005219 9 H 0.002401 0.364671 0.589878 -0.035288 -0.003025 -0.000116 10 H -0.006171 0.366640 -0.035288 0.603986 -0.000982 -0.000108 11 H -0.000108 -0.057245 -0.003025 -0.000982 0.551584 -0.000001 12 H -0.000982 0.005219 -0.000116 -0.000108 -0.000001 0.551584 13 C 0.005510 -0.021520 0.001019 0.000394 0.001698 -0.011021 14 C 0.000394 -0.026464 -0.013708 0.005510 -0.011021 0.001698 15 C -0.000057 0.000134 -0.000068 0.000011 -0.000014 -0.000194 16 C 0.000011 0.000746 0.000587 -0.000057 -0.000194 -0.000014 17 O 0.000000 -0.000024 -0.000001 0.000000 0.000010 0.000010 18 O -0.000001 -0.000001 0.000000 0.000000 0.000000 0.001281 19 O 0.000000 0.000035 -0.000011 -0.000001 0.001281 0.000000 20 H 0.000549 -0.002555 -0.000331 0.000026 -0.000120 -0.000103 21 H 0.000026 -0.005718 0.007306 0.000549 -0.000103 -0.000120 22 H -0.000020 0.000113 0.000005 -0.000016 -0.000060 -0.004249 23 H -0.000016 0.003849 -0.000157 -0.000020 -0.004249 -0.000060 13 14 15 16 17 18 1 C -0.005044 -0.010958 -0.000495 -0.000106 0.000031 -0.000049 2 C 0.132542 -0.019172 0.000105 0.000286 0.000146 -0.001154 3 C -0.019172 0.132542 0.000286 0.000105 0.000146 -0.000002 4 C -0.010958 -0.005044 -0.000106 -0.000495 0.000031 0.000006 5 C -0.026464 -0.021520 0.000746 0.000134 -0.000024 0.000035 6 H -0.013708 0.001019 0.000587 -0.000068 -0.000001 -0.000011 7 H 0.005510 0.000394 -0.000057 0.000011 0.000000 -0.000001 8 C -0.021520 -0.026464 0.000134 0.000746 -0.000024 -0.000001 9 H 0.001019 -0.013708 -0.000068 0.000587 -0.000001 0.000000 10 H 0.000394 0.005510 0.000011 -0.000057 0.000000 0.000000 11 H 0.001698 -0.011021 -0.000014 -0.000194 0.000010 0.000000 12 H -0.011021 0.001698 -0.000194 -0.000014 0.000010 0.001281 13 C 5.413533 0.307144 0.310350 -0.044734 -0.082098 -0.051605 14 C 0.307144 5.413533 -0.044734 0.310350 -0.082098 0.003512 15 C 0.310350 -0.044734 4.595821 -0.022078 0.186281 0.406726 16 C -0.044734 0.310350 -0.022078 4.595821 0.186281 0.000231 17 O -0.082098 -0.082098 0.186281 0.186281 8.304701 -0.021629 18 O -0.051605 0.003512 0.406726 0.000231 -0.021629 8.133460 19 O 0.003512 -0.051605 0.000231 0.406726 -0.021629 -0.000001 20 H 0.372974 -0.052441 -0.030091 0.005772 0.001567 -0.001411 21 H -0.052441 0.372974 0.005772 -0.030091 0.001567 -0.000083 22 H 0.000654 -0.000071 0.000050 -0.000001 0.000000 -0.000004 23 H -0.000071 0.000654 -0.000001 0.000050 0.000000 0.000000 19 20 21 22 23 1 C 0.000006 0.000452 0.000276 0.363221 -0.032885 2 C -0.000002 -0.015653 0.002540 -0.040490 0.002552 3 C -0.001154 0.002540 -0.015653 0.002552 -0.040490 4 C -0.000049 0.000276 0.000452 -0.032885 0.363221 5 C -0.000001 -0.005718 -0.002555 0.003849 0.000113 6 H 0.000000 0.007306 -0.000331 -0.000157 0.000005 7 H 0.000000 0.000549 0.000026 -0.000020 -0.000016 8 C 0.000035 -0.002555 -0.005718 0.000113 0.003849 9 H -0.000011 -0.000331 0.007306 0.000005 -0.000157 10 H -0.000001 0.000026 0.000549 -0.000016 -0.000020 11 H 0.001281 -0.000120 -0.000103 -0.000060 -0.004249 12 H 0.000000 -0.000103 -0.000120 -0.004249 -0.000060 13 C 0.003512 0.372974 -0.052441 0.000654 -0.000071 14 C -0.051605 -0.052441 0.372974 -0.000071 0.000654 15 C 0.000231 -0.030091 0.005772 0.000050 -0.000001 16 C 0.406726 0.005772 -0.030091 -0.000001 0.000050 17 O -0.021629 0.001567 0.001567 0.000000 0.000000 18 O -0.000001 -0.001411 -0.000083 -0.000004 0.000000 19 O 8.133460 -0.000083 -0.001411 0.000000 -0.000004 20 H -0.000083 0.546895 -0.015527 -0.000024 0.000003 21 H -0.001411 -0.015527 0.546895 0.000003 -0.000024 22 H 0.000000 -0.000024 0.000003 0.539668 -0.001633 23 H -0.000004 0.000003 -0.000024 -0.001633 0.539668 Mulliken atomic charges: 1 1 C -0.136346 2 C -0.072993 3 C -0.072993 4 C -0.136346 5 C -0.291669 6 H 0.148764 7 H 0.152446 8 C -0.291669 9 H 0.148764 10 H 0.152446 11 H 0.170302 12 H 0.170302 13 C -0.210496 14 C -0.210496 15 C 0.590737 16 C 0.590737 17 O -0.473270 18 O -0.469303 19 O -0.469303 20 H 0.185699 21 H 0.185699 22 H 0.169493 23 H 0.169493 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033148 2 C 0.097309 3 C 0.097309 4 C 0.033148 5 C 0.009541 8 C 0.009541 13 C -0.024796 14 C -0.024796 15 C 0.590737 16 C 0.590737 17 O -0.473270 18 O -0.469303 19 O -0.469303 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.528796 2 C -0.552273 3 C -0.552273 4 C -0.528796 5 C -1.042123 6 H 0.400023 7 H 0.572520 8 C -1.042123 9 H 0.400023 10 H 0.572520 11 H 0.556342 12 H 0.556342 13 C -0.500393 14 C -0.500393 15 C -0.040911 16 C -0.040911 17 O -0.354932 18 O 0.173674 19 O 0.173674 20 H 0.439904 21 H 0.439904 22 H 0.699498 23 H 0.699498 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.170702 2 C 0.004069 3 C 0.004069 4 C 0.170702 5 C -0.069579 6 H 0.000000 7 H 0.000000 8 C -0.069579 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.060489 14 C -0.060489 15 C -0.040911 16 C -0.040911 17 O -0.354932 18 O 0.173674 19 O 0.173674 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2215.8535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2181 Y= -6.6568 Z= 0.0000 Tot= 6.7673 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.3900 YY= -83.5109 ZZ= -86.9187 XY= 4.3107 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.2165 YY= -3.9044 ZZ= -7.3122 XY= 4.3107 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2979 YYY= -15.9033 ZZZ= 0.0000 XYY= -0.0896 XXY= 0.4330 XXZ= 0.0000 XZZ= 0.8837 YZZ= -44.4840 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.9961 YYYY= -1564.4332 ZZZZ= -1051.5499 XXXY= 20.9453 XXXZ= 0.0000 YYYX= 17.5677 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -300.4180 XXZZ= -211.6923 YYZZ= -463.1331 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 13.6863 N-N= 7.671729422082D+02 E-N=-2.959750007459D+03 KE= 6.053676640780D+02 Symmetry A' KE= 3.412044543009D+02 Symmetry A" KE= 2.641632097771D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 165.439 45.765 250.700 0.000 0.000 327.367 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 0.019284938 0.056700996 0.098376223 2 6 0.013451931 -0.064949973 0.123312872 3 6 0.013451931 -0.064949973 -0.123312872 4 6 0.019284938 0.056700996 -0.098376223 5 6 -0.046646619 0.041354255 0.052830562 6 1 -0.009758675 -0.012266016 0.009229971 7 1 0.005940576 0.013544659 0.013824458 8 6 -0.046646619 0.041354255 -0.052830562 9 1 -0.009758675 -0.012266016 -0.009229971 10 1 0.005940576 0.013544659 -0.013824458 11 1 0.014225109 -0.004118421 0.106728312 12 1 0.014225109 -0.004118421 -0.106728312 13 6 0.008614261 -0.030642495 -0.037609972 14 6 0.008614261 -0.030642495 0.037609972 15 6 0.024459085 0.028267369 -0.117742070 16 6 0.024459085 0.028267369 0.117742070 17 8 -0.016870548 -0.026756625 0.000000000 18 8 -0.025292027 -0.003714853 0.191157414 19 8 -0.025292027 -0.003714853 -0.191157414 20 1 -0.000147263 0.000778825 -0.038486932 21 1 -0.000147263 0.000778825 0.038486932 22 1 0.004303957 -0.011576034 -0.002814115 23 1 0.004303957 -0.011576034 0.002814115 ------------------------------------------------------------------- Cartesian Forces: Max 0.191157414 RMS 0.056189082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.191569677 RMS 0.026676954 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00051 0.00216 0.00628 0.00807 0.00914 Eigenvalues --- 0.01084 0.01134 0.01175 0.01246 0.01381 Eigenvalues --- 0.01402 0.01631 0.01781 0.01850 0.02200 Eigenvalues --- 0.02237 0.02421 0.02527 0.02675 0.02851 Eigenvalues --- 0.03135 0.03316 0.03785 0.03956 0.04099 Eigenvalues --- 0.04305 0.04408 0.05520 0.05873 0.05887 Eigenvalues --- 0.06286 0.07245 0.07576 0.08701 0.09017 Eigenvalues --- 0.09978 0.10391 0.11365 0.11977 0.12214 Eigenvalues --- 0.12891 0.13953 0.16049 0.21589 0.23047 Eigenvalues --- 0.23287 0.25722 0.26556 0.28369 0.28504 Eigenvalues --- 0.29032 0.29044 0.29204 0.31665 0.33549 Eigenvalues --- 0.39477 0.40164 0.40196 0.40308 0.67350 Eigenvalues --- 0.673581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.00439984D-01 EMin= 5.06418726D-04 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.02664890 RMS(Int)= 0.00045662 Iteration 2 RMS(Cart)= 0.00066496 RMS(Int)= 0.00010170 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00010170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010170 Iteration 1 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000472 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000518 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000546 ClnCor: largest displacement from symmetrization is 4.52D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81202 -0.04967 0.00000 -0.03045 -0.03043 2.78159 R2 3.05078 -0.10563 0.00000 -0.09759 -0.09754 2.95324 R3 2.02201 0.00968 0.00000 0.00556 0.00556 2.02756 R4 2.71910 0.04646 0.00000 0.02755 0.02756 2.74666 R5 1.84557 0.10637 0.00000 0.04024 0.04024 1.88581 R6 4.15740 -0.02082 0.00000 0.00000 0.00000 4.15740 R7 2.81202 -0.04967 0.00000 -0.03045 -0.03043 2.78159 R8 2.71910 0.04646 0.00000 0.02755 0.02756 2.74666 R9 1.84557 0.10637 0.00000 0.04024 0.04024 1.88581 R10 4.15740 -0.02082 0.00000 0.00000 0.00000 4.15740 R11 2.02201 0.00968 0.00000 0.00556 0.00556 2.02756 R12 2.11616 -0.01767 0.00000 -0.01076 -0.01076 2.10540 R13 2.11615 -0.01065 0.00000 -0.00745 -0.00745 2.10870 R14 3.28447 -0.04710 0.00000 -0.04254 -0.04252 3.24195 R15 4.47880 0.00970 0.00000 0.01748 0.01759 4.49638 R16 2.11616 -0.01767 0.00000 -0.01076 -0.01076 2.10540 R17 2.11615 -0.01065 0.00000 -0.00745 -0.00745 2.10870 R18 4.47880 0.00970 0.00000 0.01748 0.01759 4.49638 R19 2.60874 0.01159 0.00000 0.00871 0.00866 2.61740 R20 2.83030 -0.02304 0.00000 -0.00490 -0.00490 2.82540 R21 2.02201 0.01798 0.00000 0.00740 0.00737 2.02937 R22 2.83030 -0.02304 0.00000 -0.00490 -0.00490 2.82540 R23 2.02201 0.01798 0.00000 0.00740 0.00737 2.02937 R24 2.80475 -0.03880 0.00000 -0.02683 -0.02685 2.77790 R25 2.70231 -0.19157 0.00000 -0.17529 -0.17529 2.52702 R26 2.80475 -0.03880 0.00000 -0.02683 -0.02685 2.77790 R27 2.70231 -0.19157 0.00000 -0.17529 -0.17529 2.52702 A1 2.01410 0.01586 0.00000 0.01286 0.01291 2.02701 A2 2.13454 -0.00511 0.00000 -0.00516 -0.00519 2.12935 A3 2.13454 -0.01075 0.00000 -0.00770 -0.00773 2.12682 A4 2.02940 -0.00144 0.00000 -0.00145 -0.00144 2.02796 A5 2.09297 0.00156 0.00000 0.00100 0.00096 2.09393 A6 1.96382 -0.00842 0.00000 -0.00650 -0.00646 1.95736 A7 1.92095 0.00316 0.00000 0.00431 0.00433 1.92528 A8 1.48391 0.01004 0.00000 0.00784 0.00782 1.49173 A9 1.87466 -0.00351 0.00000 -0.00422 -0.00429 1.87037 A10 2.02940 -0.00144 0.00000 -0.00145 -0.00144 2.02796 A11 2.09297 0.00156 0.00000 0.00100 0.00096 2.09393 A12 1.96382 -0.00842 0.00000 -0.00650 -0.00646 1.95736 A13 1.92095 0.00316 0.00000 0.00431 0.00433 1.92528 A14 1.48391 0.01004 0.00000 0.00784 0.00782 1.49173 A15 1.87466 -0.00351 0.00000 -0.00422 -0.00429 1.87037 A16 2.01410 0.01586 0.00000 0.01286 0.01291 2.02701 A17 2.13454 -0.01075 0.00000 -0.00770 -0.00773 2.12682 A18 2.13454 -0.00511 0.00000 -0.00516 -0.00519 2.12935 A19 1.97212 -0.00335 0.00000 -0.00292 -0.00291 1.96921 A20 1.76030 0.01724 0.00000 0.01197 0.01193 1.77223 A21 1.98298 -0.01160 0.00000 -0.00761 -0.00764 1.97534 A22 1.39226 -0.01758 0.00000 -0.01273 -0.01268 1.37958 A23 1.87568 -0.00281 0.00000 -0.00192 -0.00190 1.87378 A24 1.95767 0.01167 0.00000 0.00923 0.00927 1.96695 A25 0.92415 0.00441 0.00000 0.00263 0.00262 0.92677 A26 1.90020 -0.01106 0.00000 -0.00891 -0.00889 1.89132 A27 2.73912 -0.00007 0.00000 -0.00077 -0.00077 2.73835 A28 1.59688 0.01337 0.00000 0.01140 0.01138 1.60827 A29 1.98298 -0.01160 0.00000 -0.00761 -0.00764 1.97534 A30 1.97212 -0.00335 0.00000 -0.00292 -0.00291 1.96921 A31 1.76030 0.01724 0.00000 0.01197 0.01193 1.77223 A32 1.39226 -0.01758 0.00000 -0.01273 -0.01268 1.37958 A33 1.95767 0.01167 0.00000 0.00923 0.00927 1.96695 A34 1.90020 -0.01106 0.00000 -0.00891 -0.00889 1.89132 A35 1.59688 0.01337 0.00000 0.01140 0.01138 1.60827 A36 1.87568 -0.00281 0.00000 -0.00192 -0.00190 1.87378 A37 0.92415 0.00441 0.00000 0.00263 0.00262 0.92677 A38 2.73912 -0.00007 0.00000 -0.00077 -0.00077 2.73835 A39 1.92121 -0.00832 0.00000 -0.00859 -0.00864 1.91256 A40 2.01581 0.01316 0.00000 0.01156 0.01150 2.02731 A41 1.67538 -0.00427 0.00000 -0.00573 -0.00575 1.66963 A42 1.92927 -0.01469 0.00000 -0.01045 -0.01041 1.91885 A43 1.79761 0.01357 0.00000 0.01230 0.01234 1.80995 A44 2.09999 0.00146 0.00000 0.00111 0.00119 2.10118 A45 1.92121 -0.00832 0.00000 -0.00859 -0.00864 1.91256 A46 2.01581 0.01316 0.00000 0.01156 0.01150 2.02731 A47 1.67538 -0.00427 0.00000 -0.00573 -0.00575 1.66963 A48 1.92927 -0.01469 0.00000 -0.01045 -0.01041 1.91885 A49 1.79761 0.01357 0.00000 0.01230 0.01234 1.80995 A50 2.09999 0.00146 0.00000 0.00111 0.00119 2.10118 A51 1.80473 0.02176 0.00000 0.01380 0.01368 1.81841 A52 2.14687 0.01901 0.00000 0.02770 0.02777 2.17464 A53 2.29953 -0.03658 0.00000 -0.03660 -0.03681 2.26272 A54 1.80473 0.02176 0.00000 0.01380 0.01368 1.81841 A55 2.14687 0.01901 0.00000 0.02770 0.02777 2.17464 A56 2.29953 -0.03658 0.00000 -0.03660 -0.03681 2.26272 A57 1.91968 -0.01172 0.00000 -0.00383 -0.00376 1.91591 A58 1.49162 0.00765 0.00000 0.00725 0.00724 1.49887 A59 1.49162 0.00765 0.00000 0.00725 0.00724 1.49887 D1 -0.75394 -0.00147 0.00000 0.00143 0.00150 -0.75244 D2 -3.13649 -0.00715 0.00000 -0.00548 -0.00544 3.14126 D3 0.91696 0.00546 0.00000 0.00674 0.00679 0.92375 D4 2.38766 0.00259 0.00000 0.00459 0.00461 2.39227 D5 0.00510 -0.00308 0.00000 -0.00233 -0.00232 0.00278 D6 -2.22464 0.00953 0.00000 0.00989 0.00991 -2.21473 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00407 0.00000 0.00315 0.00311 -3.13848 D9 -3.14159 -0.00407 0.00000 -0.00315 -0.00311 3.13848 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.99683 -0.00710 0.00000 -0.00649 -0.00648 2.99035 D12 -1.28934 -0.00217 0.00000 -0.00327 -0.00326 -1.29260 D13 0.74079 -0.01009 0.00000 -0.01002 -0.01008 0.73071 D14 2.26159 -0.00075 0.00000 -0.00151 -0.00147 2.26012 D15 -0.83282 -0.00240 0.00000 -0.00132 -0.00131 -0.83414 D16 1.16419 0.00254 0.00000 0.00190 0.00190 1.16610 D17 -3.08887 -0.00538 0.00000 -0.00485 -0.00491 -3.09378 D18 -1.56807 0.00396 0.00000 0.00366 0.00370 -1.56437 D19 1.03004 -0.00251 0.00000 -0.00296 -0.00298 1.02706 D20 3.02705 0.00242 0.00000 0.00027 0.00024 3.02729 D21 -1.22601 -0.00550 0.00000 -0.00649 -0.00658 -1.23259 D22 0.29479 0.00385 0.00000 0.00203 0.00203 0.29682 D23 -0.86859 0.00755 0.00000 0.00482 0.00492 -0.86367 D24 1.33098 -0.00911 0.00000 -0.00756 -0.00757 1.32342 D25 -2.72225 -0.00365 0.00000 -0.00433 -0.00428 -2.72653 D26 1.16330 0.00928 0.00000 0.00583 0.00590 1.16920 D27 -2.92030 -0.00738 0.00000 -0.00656 -0.00659 -2.92689 D28 -0.69035 -0.00192 0.00000 -0.00332 -0.00331 -0.69366 D29 3.07418 0.01556 0.00000 0.01263 0.01268 3.08686 D30 -1.00943 -0.00110 0.00000 0.00025 0.00019 -1.00923 D31 1.22053 0.00436 0.00000 0.00348 0.00348 1.22400 D32 0.75394 0.00147 0.00000 -0.00143 -0.00150 0.75244 D33 -2.38766 -0.00259 0.00000 -0.00459 -0.00461 -2.39227 D34 3.13649 0.00715 0.00000 0.00548 0.00544 -3.14126 D35 -0.00510 0.00308 0.00000 0.00233 0.00232 -0.00278 D36 -0.91696 -0.00546 0.00000 -0.00674 -0.00679 -0.92375 D37 2.22464 -0.00953 0.00000 -0.00989 -0.00991 2.21473 D38 -0.74079 0.01009 0.00000 0.01002 0.01008 -0.73071 D39 -2.99683 0.00710 0.00000 0.00649 0.00648 -2.99035 D40 1.28934 0.00217 0.00000 0.00327 0.00326 1.29260 D41 -2.26159 0.00075 0.00000 0.00151 0.00147 -2.26012 D42 3.08887 0.00538 0.00000 0.00485 0.00491 3.09378 D43 0.83282 0.00240 0.00000 0.00132 0.00131 0.83414 D44 -1.16419 -0.00254 0.00000 -0.00190 -0.00190 -1.16610 D45 1.56807 -0.00396 0.00000 -0.00366 -0.00370 1.56437 D46 1.22601 0.00550 0.00000 0.00649 0.00658 1.23259 D47 -1.03004 0.00251 0.00000 0.00296 0.00298 -1.02706 D48 -3.02705 -0.00242 0.00000 -0.00027 -0.00024 -3.02729 D49 -0.29479 -0.00385 0.00000 -0.00203 -0.00203 -0.29682 D50 0.86859 -0.00755 0.00000 -0.00482 -0.00492 0.86367 D51 -1.33098 0.00911 0.00000 0.00756 0.00757 -1.32342 D52 2.72225 0.00365 0.00000 0.00433 0.00428 2.72653 D53 -1.16330 -0.00928 0.00000 -0.00583 -0.00590 -1.16920 D54 2.92030 0.00738 0.00000 0.00656 0.00659 2.92689 D55 0.69035 0.00192 0.00000 0.00332 0.00331 0.69366 D56 -3.07418 -0.01556 0.00000 -0.01263 -0.01268 -3.08686 D57 1.00943 0.00110 0.00000 -0.00025 -0.00019 1.00923 D58 -1.22053 -0.00436 0.00000 -0.00348 -0.00348 -1.22400 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.26334 -0.00450 0.00000 -0.00255 -0.00255 2.26080 D61 -1.94630 -0.00804 0.00000 -0.00508 -0.00507 -1.95137 D62 1.38729 -0.01269 0.00000 -0.00848 -0.00850 1.37879 D63 -2.26334 0.00450 0.00000 0.00255 0.00255 -2.26080 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.07354 -0.00354 0.00000 -0.00253 -0.00252 2.07102 D66 -0.87605 -0.00819 0.00000 -0.00593 -0.00595 -0.88201 D67 1.94630 0.00804 0.00000 0.00508 0.00507 1.95137 D68 -2.07354 0.00354 0.00000 0.00253 0.00252 -2.07102 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -2.94960 -0.00465 0.00000 -0.00340 -0.00343 -2.95303 D71 -1.38729 0.01269 0.00000 0.00848 0.00850 -1.37879 D72 0.87605 0.00819 0.00000 0.00593 0.00595 0.88201 D73 2.94960 0.00465 0.00000 0.00340 0.00343 2.95303 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.63975 0.00072 0.00000 -0.00232 -0.00233 -0.64208 D76 -2.89673 -0.01019 0.00000 -0.00996 -0.00998 -2.90671 D77 -2.27537 -0.00214 0.00000 -0.00309 -0.00314 -2.27851 D78 1.34531 -0.01267 0.00000 -0.01154 -0.01169 1.33362 D79 0.63975 -0.00072 0.00000 0.00232 0.00233 0.64208 D80 -1.34531 0.01267 0.00000 0.01154 0.01169 -1.33362 D81 2.89673 0.01019 0.00000 0.00996 0.00998 2.90671 D82 2.27537 0.00214 0.00000 0.00309 0.00314 2.27851 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 2.24768 -0.00042 0.00000 0.00052 0.00055 2.24823 D85 -1.77054 0.00162 0.00000 0.00385 0.00396 -1.76658 D86 -2.24768 0.00042 0.00000 -0.00052 -0.00055 -2.24823 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.26496 0.00204 0.00000 0.00333 0.00341 2.26837 D89 1.77054 -0.00162 0.00000 -0.00385 -0.00396 1.76658 D90 -2.26496 -0.00204 0.00000 -0.00333 -0.00341 -2.26837 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -2.34743 0.01768 0.00000 0.01709 0.01712 -2.33031 D93 1.03511 0.00833 0.00000 0.00554 0.00533 1.04044 D94 -0.15197 0.00429 0.00000 0.00567 0.00555 -0.14642 D95 -3.05261 -0.00506 0.00000 -0.00589 -0.00624 -3.05886 D96 1.93931 0.01122 0.00000 0.01432 0.01433 1.95364 D97 -0.96133 0.00187 0.00000 0.00276 0.00253 -0.95880 D98 0.39668 0.00733 0.00000 0.00434 0.00432 0.40101 D99 -1.56225 0.01447 0.00000 0.01245 0.01255 -1.54970 D100 2.56526 0.02152 0.00000 0.01516 0.01510 2.58037 D101 2.34743 -0.01768 0.00000 -0.01709 -0.01712 2.33031 D102 -1.03511 -0.00833 0.00000 -0.00554 -0.00533 -1.04044 D103 0.15197 -0.00429 0.00000 -0.00567 -0.00555 0.14642 D104 3.05261 0.00506 0.00000 0.00589 0.00624 3.05886 D105 -1.93931 -0.01122 0.00000 -0.01432 -0.01433 -1.95364 D106 0.96133 -0.00187 0.00000 -0.00276 -0.00253 0.95880 D107 -0.39668 -0.00733 0.00000 -0.00434 -0.00432 -0.40101 D108 1.56225 -0.01447 0.00000 -0.01245 -0.01255 1.54970 D109 -2.56526 -0.02152 0.00000 -0.01516 -0.01510 -2.58037 D110 0.24972 -0.00787 0.00000 -0.00914 -0.00895 0.24077 D111 3.11974 0.01525 0.00000 0.01806 0.01733 3.13707 D112 -0.24972 0.00787 0.00000 0.00914 0.00895 -0.24077 D113 -3.11974 -0.01525 0.00000 -0.01806 -0.01733 -3.13707 Item Value Threshold Converged? Maximum Force 0.191570 0.000450 NO RMS Force 0.026696 0.000300 NO Maximum Displacement 0.217066 0.001800 NO RMS Displacement 0.026509 0.001200 NO Predicted change in Energy=-1.050332D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.800496 -1.354113 -0.781394 2 6 0 -1.400503 -0.094697 -1.429870 3 6 0 -1.400503 -0.094697 1.429870 4 6 0 -1.800496 -1.354113 0.781394 5 6 0 -1.948705 1.123812 -0.857784 6 1 0 -1.494211 2.045712 -1.287692 7 1 0 -3.006810 1.079141 -1.209351 8 6 0 -1.948705 1.123812 0.857784 9 1 0 -1.494211 2.045712 1.287692 10 1 0 -3.006810 1.079141 1.209351 11 1 0 -1.380028 -0.031186 2.425562 12 1 0 -1.380028 -0.031186 -2.425562 13 6 0 0.538206 0.638612 -0.692535 14 6 0 0.538206 0.638612 0.692535 15 6 0 1.749626 -0.074027 -1.202486 16 6 0 1.749626 -0.074027 1.202486 17 8 0 2.561459 -0.310357 0.000000 18 8 0 2.088475 -0.167817 -2.492681 19 8 0 2.088475 -0.167817 2.492681 20 1 0 0.365982 1.667633 -0.946918 21 1 0 0.365982 1.667633 0.946918 22 1 0 -2.073650 -2.223527 -1.347704 23 1 0 -2.073650 -2.223527 1.347704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471953 0.000000 3 C 2.576007 2.859740 0.000000 4 C 1.562788 2.576007 1.471953 0.000000 5 C 2.483529 1.453469 2.649273 2.974724 0.000000 6 H 3.450936 2.147172 3.460531 3.991709 1.114130 7 H 2.749375 2.001685 3.305088 3.367341 1.115877 8 C 2.974724 2.649273 1.453469 2.483529 1.715568 9 H 3.991709 3.460531 2.147172 3.450936 2.378977 10 H 3.367341 3.305088 2.001685 2.749375 2.322634 11 H 3.494495 3.856009 0.997925 2.151793 3.526723 12 H 2.151793 0.997925 3.856009 3.494495 2.028631 13 C 3.073821 2.199999 2.966637 3.407777 2.539184 14 C 3.407777 2.966637 2.199999 3.073821 2.970460 15 C 3.797276 3.158392 4.105245 4.263539 3.902728 16 C 4.263539 4.105245 3.158392 3.797276 4.399679 17 O 4.552654 4.217603 4.217603 4.552654 4.809804 18 O 4.411337 3.647996 5.250211 5.220245 4.543128 19 O 5.220245 5.250211 3.647996 4.411337 5.403031 20 H 3.721824 2.541558 3.446070 4.100200 2.379383 21 H 4.100200 3.446070 2.541558 3.721824 2.985041 22 H 1.072941 2.234233 3.563701 2.315935 3.385309 23 H 2.315935 3.563701 2.234233 1.072941 4.010545 6 7 8 9 10 6 H 0.000000 7 H 1.796761 0.000000 8 C 2.378977 2.322634 0.000000 9 H 2.575384 3.075295 1.114130 0.000000 10 H 3.075295 2.418703 1.115877 1.796761 0.000000 11 H 4.256148 4.134228 2.028631 2.370927 2.314824 12 H 2.370927 2.314824 3.526723 4.256148 4.134228 13 C 2.542610 3.609474 2.970460 3.167326 4.047020 14 C 3.167326 4.047020 2.539184 2.542610 3.609474 15 C 3.875955 4.894233 4.399679 4.606165 5.456229 16 C 4.606165 5.456229 3.902728 3.875955 4.894233 17 O 4.863916 5.865053 4.809804 4.863916 5.865053 18 O 4.380337 5.400348 5.403031 5.659203 6.420426 19 O 5.659203 6.420426 4.543128 4.380337 5.400348 20 H 1.928573 3.433791 2.985041 2.932021 4.046177 21 H 2.932021 4.046177 2.379383 1.928573 3.433791 22 H 4.308800 3.434755 4.010545 5.050492 4.279829 23 H 5.050492 4.279829 3.385309 4.308800 3.434755 11 12 13 14 15 11 H 0.000000 12 H 4.851123 0.000000 13 C 3.721663 2.670512 0.000000 14 C 2.670512 3.721663 1.385070 0.000000 15 C 4.791586 3.360428 1.495139 2.359342 0.000000 16 C 3.360428 4.791586 2.359342 1.495139 2.404973 17 O 4.636443 4.636443 2.339594 2.339594 1.470000 18 O 6.019825 3.471841 2.508822 3.633079 1.337243 19 O 3.471841 6.019825 3.633079 2.508822 3.711856 20 H 4.160308 2.849724 1.073898 1.943284 2.239009 21 H 2.849724 4.160308 1.943284 1.073898 3.093184 22 H 4.418711 2.539537 3.929743 4.379065 4.388494 23 H 2.539537 4.418711 4.379065 3.929743 5.073585 16 17 18 19 20 16 C 0.000000 17 O 1.470000 0.000000 18 O 3.711856 2.541159 0.000000 19 O 1.337243 2.541159 4.985362 0.000000 20 H 3.093184 3.103098 2.953852 4.262241 0.000000 21 H 2.239009 3.103098 4.262241 2.953852 1.893837 22 H 5.073585 5.192376 4.781234 6.024765 4.610159 23 H 4.388494 5.192376 6.024765 4.781234 5.134027 21 22 23 21 H 0.000000 22 H 5.134027 0.000000 23 H 4.610159 2.695409 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438078 -1.805170 0.781394 2 6 0 -0.167315 -1.442836 1.429870 3 6 0 -0.167315 -1.442836 -1.429870 4 6 0 -1.438078 -1.805170 -0.781394 5 6 0 1.034338 -2.027061 0.857784 6 1 0 1.969357 -1.600206 1.287692 7 1 0 0.958195 -3.083368 1.209351 8 6 0 1.034338 -2.027061 -0.857784 9 1 0 1.969357 -1.600206 -1.287692 10 1 0 0.958195 -3.083368 -1.209351 11 1 0 -0.103224 -1.424261 -2.425562 12 1 0 -0.103224 -1.424261 2.425562 13 6 0 0.623368 0.473189 0.692535 14 6 0 0.623368 0.473189 -0.692535 15 6 0 -0.052900 1.705281 1.202486 16 6 0 -0.052900 1.705281 -1.202486 17 8 0 -0.264964 2.523789 0.000000 18 8 0 -0.136565 2.046772 2.492681 19 8 0 -0.136565 2.046772 -2.492681 20 1 0 1.646808 0.270416 0.946918 21 1 0 1.646808 0.270416 -0.946918 22 1 0 -2.315237 -2.052328 1.347704 23 1 0 -2.315237 -2.052328 -1.347704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0917077 0.7361917 0.5472355 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 774.5280736112 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 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") (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") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274987335. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.495407811 A.U. after 14 cycles Convg = 0.3656D-08 -V/T = 2.0112 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.015410302 0.045995647 0.088229124 2 6 0.014860979 -0.046443935 0.096617362 3 6 0.014860979 -0.046443935 -0.096617362 4 6 0.015410302 0.045995647 -0.088229124 5 6 -0.041091273 0.031470653 0.047878702 6 1 -0.007767925 -0.009617886 0.008248513 7 1 0.005048601 0.012097611 0.011450372 8 6 -0.041091273 0.031470653 -0.047878702 9 1 -0.007767925 -0.009617886 -0.008248513 10 1 0.005048601 0.012097611 -0.011450372 11 1 0.012296347 -0.005626129 0.080880742 12 1 0.012296347 -0.005626129 -0.080880742 13 6 0.000556593 -0.024965587 -0.029492589 14 6 0.000556593 -0.024965587 0.029492589 15 6 0.024934454 0.023661445 -0.099792775 16 6 0.024934454 0.023661445 0.099792775 17 8 -0.014886601 -0.025645968 0.000000000 18 8 -0.022549321 -0.002382973 0.156919286 19 8 -0.022549321 -0.002382973 -0.156919286 20 1 0.000951126 -0.001709243 -0.035894047 21 1 0.000951126 -0.001709243 0.035894047 22 1 0.004793419 -0.009656620 -0.002350558 23 1 0.004793419 -0.009656620 0.002350558 ------------------------------------------------------------------- Cartesian Forces: Max 0.156919286 RMS 0.046217800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.156945249 RMS 0.022002944 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.03D-01 DEPred=-1.05D-01 R= 9.82D-01 SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2603D-01 Trust test= 9.82D-01 RLast= 3.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04263574 RMS(Int)= 0.01594725 Iteration 2 RMS(Cart)= 0.01584175 RMS(Int)= 0.00057217 Iteration 3 RMS(Cart)= 0.00009708 RMS(Int)= 0.00056810 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00056810 Iteration 1 RMS(Cart)= 0.00006863 RMS(Int)= 0.00002836 Iteration 2 RMS(Cart)= 0.00001930 RMS(Int)= 0.00003110 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00003273 Iteration 4 RMS(Cart)= 0.00000153 RMS(Int)= 0.00003325 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00003340 ClnCor: largest displacement from symmetrization is 2.01D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78159 -0.04028 -0.06086 0.00000 -0.06068 2.72090 R2 2.95324 -0.09427 -0.19508 0.00000 -0.19470 2.75854 R3 2.02756 0.00785 0.01111 0.00000 0.01111 2.03868 R4 2.74666 0.03751 0.05512 0.00000 0.05516 2.80182 R5 1.88581 0.08059 0.08048 0.00000 0.08048 1.96628 R6 4.15740 -0.02161 0.00000 0.00000 0.00000 4.15740 R7 2.78159 -0.04028 -0.06086 0.00000 -0.06068 2.72090 R8 2.74666 0.03751 0.05512 0.00000 0.05516 2.80182 R9 1.88581 0.08059 0.08048 0.00000 0.08048 1.96628 R10 4.15740 -0.02161 0.00000 0.00000 0.00000 4.15740 R11 2.02756 0.00785 0.01111 0.00000 0.01111 2.03868 R12 2.10540 -0.01431 -0.02151 0.00000 -0.02151 2.08389 R13 2.10870 -0.00888 -0.01489 0.00000 -0.01489 2.09381 R14 3.24195 -0.04217 -0.08504 0.00000 -0.08492 3.15703 R15 4.49638 0.00858 0.03517 0.00000 0.03579 4.53217 R16 2.10540 -0.01431 -0.02151 0.00000 -0.02151 2.08389 R17 2.10870 -0.00888 -0.01489 0.00000 -0.01489 2.09381 R18 4.49638 0.00858 0.03517 0.00000 0.03579 4.53217 R19 2.61740 0.01119 0.01732 0.00000 0.01696 2.63437 R20 2.82540 -0.01544 -0.00979 0.00000 -0.00975 2.81566 R21 2.02937 0.01429 0.01473 0.00000 0.01456 2.04393 R22 2.82540 -0.01544 -0.00979 0.00000 -0.00975 2.81566 R23 2.02937 0.01429 0.01473 0.00000 0.01456 2.04393 R24 2.77790 -0.03124 -0.05370 0.00000 -0.05381 2.72409 R25 2.52702 -0.15695 -0.35057 0.00000 -0.35057 2.17645 R26 2.77790 -0.03124 -0.05370 0.00000 -0.05381 2.72409 R27 2.52702 -0.15695 -0.35057 0.00000 -0.35057 2.17645 A1 2.02701 0.01367 0.02583 0.00000 0.02616 2.05317 A2 2.12935 -0.00472 -0.01039 0.00000 -0.01056 2.11879 A3 2.12682 -0.00896 -0.01545 0.00000 -0.01562 2.11119 A4 2.02796 -0.00144 -0.00288 0.00000 -0.00284 2.02512 A5 2.09393 0.00114 0.00192 0.00000 0.00172 2.09565 A6 1.95736 -0.00776 -0.01292 0.00000 -0.01266 1.94470 A7 1.92528 0.00330 0.00865 0.00000 0.00877 1.93405 A8 1.49173 0.00948 0.01563 0.00000 0.01547 1.50720 A9 1.87037 -0.00339 -0.00858 0.00000 -0.00897 1.86139 A10 2.02796 -0.00144 -0.00288 0.00000 -0.00284 2.02512 A11 2.09393 0.00114 0.00192 0.00000 0.00172 2.09565 A12 1.95736 -0.00776 -0.01292 0.00000 -0.01266 1.94470 A13 1.92528 0.00330 0.00865 0.00000 0.00877 1.93405 A14 1.49173 0.00948 0.01563 0.00000 0.01547 1.50720 A15 1.87037 -0.00339 -0.00858 0.00000 -0.00897 1.86139 A16 2.02701 0.01367 0.02583 0.00000 0.02616 2.05317 A17 2.12682 -0.00896 -0.01545 0.00000 -0.01562 2.11119 A18 2.12935 -0.00472 -0.01039 0.00000 -0.01056 2.11879 A19 1.96921 -0.00332 -0.00581 0.00000 -0.00572 1.96349 A20 1.77223 0.01521 0.02386 0.00000 0.02359 1.79581 A21 1.97534 -0.00967 -0.01527 0.00000 -0.01543 1.95992 A22 1.37958 -0.01586 -0.02535 0.00000 -0.02500 1.35458 A23 1.87378 -0.00242 -0.00380 0.00000 -0.00370 1.87008 A24 1.96695 0.01000 0.01855 0.00000 0.01883 1.98577 A25 0.92677 0.00382 0.00524 0.00000 0.00516 0.93193 A26 1.89132 -0.00960 -0.01777 0.00000 -0.01761 1.87371 A27 2.73835 -0.00027 -0.00154 0.00000 -0.00155 2.73680 A28 1.60827 0.01188 0.02277 0.00000 0.02262 1.63089 A29 1.97534 -0.00967 -0.01527 0.00000 -0.01543 1.95992 A30 1.96921 -0.00332 -0.00581 0.00000 -0.00572 1.96349 A31 1.77223 0.01521 0.02386 0.00000 0.02359 1.79581 A32 1.37958 -0.01586 -0.02535 0.00000 -0.02500 1.35458 A33 1.96695 0.01000 0.01855 0.00000 0.01883 1.98577 A34 1.89132 -0.00960 -0.01777 0.00000 -0.01761 1.87371 A35 1.60827 0.01188 0.02277 0.00000 0.02262 1.63089 A36 1.87378 -0.00242 -0.00380 0.00000 -0.00370 1.87008 A37 0.92677 0.00382 0.00524 0.00000 0.00516 0.93193 A38 2.73835 -0.00027 -0.00154 0.00000 -0.00155 2.73680 A39 1.91256 -0.00743 -0.01729 0.00000 -0.01759 1.89498 A40 2.02731 0.01071 0.02301 0.00000 0.02269 2.05000 A41 1.66963 -0.00333 -0.01150 0.00000 -0.01160 1.65803 A42 1.91885 -0.01201 -0.02083 0.00000 -0.02062 1.89823 A43 1.80995 0.01199 0.02468 0.00000 0.02493 1.83487 A44 2.10118 0.00091 0.00237 0.00000 0.00280 2.10398 A45 1.91256 -0.00743 -0.01729 0.00000 -0.01759 1.89498 A46 2.02731 0.01071 0.02301 0.00000 0.02269 2.05000 A47 1.66963 -0.00333 -0.01150 0.00000 -0.01160 1.65803 A48 1.91885 -0.01201 -0.02083 0.00000 -0.02062 1.89823 A49 1.80995 0.01199 0.02468 0.00000 0.02493 1.83487 A50 2.10118 0.00091 0.00237 0.00000 0.00280 2.10398 A51 1.81841 0.01689 0.02736 0.00000 0.02663 1.84504 A52 2.17464 0.01992 0.05555 0.00000 0.05580 2.23045 A53 2.26272 -0.03317 -0.07361 0.00000 -0.07459 2.18813 A54 1.81841 0.01689 0.02736 0.00000 0.02663 1.84504 A55 2.17464 0.01992 0.05555 0.00000 0.05580 2.23045 A56 2.26272 -0.03317 -0.07361 0.00000 -0.07459 2.18813 A57 1.91591 -0.00752 -0.00752 0.00000 -0.00714 1.90877 A58 1.49887 0.00569 0.01449 0.00000 0.01443 1.51329 A59 1.49887 0.00569 0.01449 0.00000 0.01443 1.51329 D1 -0.75244 -0.00093 0.00299 0.00000 0.00337 -0.74907 D2 3.14126 -0.00631 -0.01087 0.00000 -0.01060 3.13066 D3 0.92375 0.00566 0.01358 0.00000 0.01389 0.93763 D4 2.39227 0.00268 0.00922 0.00000 0.00937 2.40163 D5 0.00278 -0.00270 -0.00464 0.00000 -0.00460 -0.00182 D6 -2.21473 0.00927 0.01981 0.00000 0.01988 -2.19485 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.13848 0.00359 0.00622 0.00000 0.00596 -3.13253 D9 3.13848 -0.00359 -0.00622 0.00000 -0.00596 3.13253 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.99035 -0.00640 -0.01297 0.00000 -0.01291 2.97744 D12 -1.29260 -0.00213 -0.00653 0.00000 -0.00648 -1.29909 D13 0.73071 -0.00883 -0.02016 0.00000 -0.02049 0.71022 D14 2.26012 -0.00055 -0.00294 0.00000 -0.00271 2.25740 D15 -0.83414 -0.00218 -0.00263 0.00000 -0.00257 -0.83671 D16 1.16610 0.00209 0.00381 0.00000 0.00386 1.16995 D17 -3.09378 -0.00462 -0.00982 0.00000 -0.01015 -3.10393 D18 -1.56437 0.00367 0.00739 0.00000 0.00763 -1.55674 D19 1.02706 -0.00227 -0.00596 0.00000 -0.00611 1.02095 D20 3.02729 0.00201 0.00048 0.00000 0.00031 3.02760 D21 -1.23259 -0.00470 -0.01315 0.00000 -0.01369 -1.24628 D22 0.29682 0.00359 0.00406 0.00000 0.00408 0.30091 D23 -0.86367 0.00594 0.00984 0.00000 0.01043 -0.85325 D24 1.32342 -0.00837 -0.01514 0.00000 -0.01514 1.30827 D25 -2.72653 -0.00414 -0.00857 0.00000 -0.00829 -2.73482 D26 1.16920 0.00742 0.01180 0.00000 0.01220 1.18140 D27 -2.92689 -0.00688 -0.01318 0.00000 -0.01337 -2.94027 D28 -0.69366 -0.00266 -0.00661 0.00000 -0.00652 -0.70018 D29 3.08686 0.01362 0.02536 0.00000 0.02565 3.11251 D30 -1.00923 -0.00068 0.00039 0.00000 0.00008 -1.00916 D31 1.22400 0.00355 0.00695 0.00000 0.00693 1.23093 D32 0.75244 0.00093 -0.00299 0.00000 -0.00337 0.74907 D33 -2.39227 -0.00268 -0.00922 0.00000 -0.00937 -2.40163 D34 -3.14126 0.00631 0.01087 0.00000 0.01060 -3.13066 D35 -0.00278 0.00270 0.00464 0.00000 0.00460 0.00182 D36 -0.92375 -0.00566 -0.01358 0.00000 -0.01389 -0.93763 D37 2.21473 -0.00927 -0.01981 0.00000 -0.01988 2.19485 D38 -0.73071 0.00883 0.02016 0.00000 0.02049 -0.71022 D39 -2.99035 0.00640 0.01297 0.00000 0.01291 -2.97744 D40 1.29260 0.00213 0.00653 0.00000 0.00648 1.29909 D41 -2.26012 0.00055 0.00294 0.00000 0.00271 -2.25740 D42 3.09378 0.00462 0.00982 0.00000 0.01015 3.10393 D43 0.83414 0.00218 0.00263 0.00000 0.00257 0.83671 D44 -1.16610 -0.00209 -0.00381 0.00000 -0.00386 -1.16995 D45 1.56437 -0.00367 -0.00739 0.00000 -0.00763 1.55674 D46 1.23259 0.00470 0.01315 0.00000 0.01369 1.24628 D47 -1.02706 0.00227 0.00596 0.00000 0.00611 -1.02095 D48 -3.02729 -0.00201 -0.00048 0.00000 -0.00031 -3.02760 D49 -0.29682 -0.00359 -0.00406 0.00000 -0.00408 -0.30091 D50 0.86367 -0.00594 -0.00984 0.00000 -0.01043 0.85325 D51 -1.32342 0.00837 0.01514 0.00000 0.01514 -1.30827 D52 2.72653 0.00414 0.00857 0.00000 0.00829 2.73482 D53 -1.16920 -0.00742 -0.01180 0.00000 -0.01220 -1.18140 D54 2.92689 0.00688 0.01318 0.00000 0.01337 2.94027 D55 0.69366 0.00266 0.00661 0.00000 0.00652 0.70018 D56 -3.08686 -0.01362 -0.02536 0.00000 -0.02565 -3.11251 D57 1.00923 0.00068 -0.00039 0.00000 -0.00008 1.00916 D58 -1.22400 -0.00355 -0.00695 0.00000 -0.00693 -1.23093 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.26080 -0.00433 -0.00509 0.00000 -0.00509 2.25570 D61 -1.95137 -0.00758 -0.01014 0.00000 -0.01009 -1.96146 D62 1.37879 -0.01174 -0.01700 0.00000 -0.01713 1.36165 D63 -2.26080 0.00433 0.00509 0.00000 0.00509 -2.25570 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.07102 -0.00325 -0.00505 0.00000 -0.00499 2.06603 D66 -0.88201 -0.00741 -0.01191 0.00000 -0.01204 -0.89405 D67 1.95137 0.00758 0.01014 0.00000 0.01009 1.96146 D68 -2.07102 0.00325 0.00505 0.00000 0.00499 -2.06603 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -2.95303 -0.00416 -0.00686 0.00000 -0.00705 -2.96008 D71 -1.37879 0.01174 0.01700 0.00000 0.01713 -1.36165 D72 0.88201 0.00741 0.01191 0.00000 0.01204 0.89405 D73 2.95303 0.00416 0.00686 0.00000 0.00705 2.96008 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.64208 0.00013 -0.00467 0.00000 -0.00472 -0.64680 D76 -2.90671 -0.00951 -0.01997 0.00000 -0.02007 -2.92678 D77 -2.27851 -0.00159 -0.00628 0.00000 -0.00654 -2.28505 D78 1.33362 -0.01137 -0.02337 0.00000 -0.02425 1.30937 D79 0.64208 -0.00013 0.00467 0.00000 0.00472 0.64680 D80 -1.33362 0.01137 0.02337 0.00000 0.02425 -1.30937 D81 2.90671 0.00951 0.01997 0.00000 0.02007 2.92678 D82 2.27851 0.00159 0.00628 0.00000 0.00654 2.28505 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 2.24823 -0.00064 0.00110 0.00000 0.00134 2.24958 D85 -1.76658 0.00113 0.00792 0.00000 0.00862 -1.75796 D86 -2.24823 0.00064 -0.00110 0.00000 -0.00134 -2.24958 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.26837 0.00177 0.00682 0.00000 0.00727 2.27565 D89 1.76658 -0.00113 -0.00792 0.00000 -0.00862 1.75796 D90 -2.26837 -0.00177 -0.00682 0.00000 -0.00727 -2.27565 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -2.33031 0.01629 0.03424 0.00000 0.03435 -2.29596 D93 1.04044 0.00651 0.01066 0.00000 0.00965 1.05009 D94 -0.14642 0.00432 0.01110 0.00000 0.01034 -0.13608 D95 -3.05886 -0.00546 -0.01249 0.00000 -0.01436 -3.07322 D96 1.95364 0.01096 0.02865 0.00000 0.02859 1.98223 D97 -0.95880 0.00118 0.00507 0.00000 0.00389 -0.95490 D98 0.40101 0.00648 0.00865 0.00000 0.00854 0.40955 D99 -1.54970 0.01283 0.02510 0.00000 0.02567 -1.52403 D100 2.58037 0.01800 0.03021 0.00000 0.02987 2.61023 D101 2.33031 -0.01629 -0.03424 0.00000 -0.03435 2.29596 D102 -1.04044 -0.00651 -0.01066 0.00000 -0.00965 -1.05009 D103 0.14642 -0.00432 -0.01110 0.00000 -0.01034 0.13608 D104 3.05886 0.00546 0.01249 0.00000 0.01436 3.07322 D105 -1.95364 -0.01096 -0.02865 0.00000 -0.02859 -1.98223 D106 0.95880 -0.00118 -0.00507 0.00000 -0.00389 0.95490 D107 -0.40101 -0.00648 -0.00865 0.00000 -0.00854 -0.40955 D108 1.54970 -0.01283 -0.02510 0.00000 -0.02567 1.52403 D109 -2.58037 -0.01800 -0.03021 0.00000 -0.02987 -2.61023 D110 0.24077 -0.00744 -0.01790 0.00000 -0.01670 0.22407 D111 3.13707 0.01337 0.03466 0.00000 0.03054 -3.11557 D112 -0.24077 0.00744 0.01790 0.00000 0.01670 -0.22407 D113 -3.13707 -0.01337 -0.03466 0.00000 -0.03054 3.11557 Item Value Threshold Converged? Maximum Force 0.156945 0.000450 NO RMS Force 0.021963 0.000300 NO Maximum Displacement 0.434100 0.001800 NO RMS Displacement 0.052155 0.001200 NO Predicted change in Energy=-1.477666D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.776271 -1.323743 -0.729879 2 6 0 -1.406310 -0.103023 -1.397794 3 6 0 -1.406310 -0.103023 1.397794 4 6 0 -1.776271 -1.323743 0.729879 5 6 0 -1.976068 1.144880 -0.835314 6 1 0 -1.530244 2.050213 -1.279906 7 1 0 -3.032872 1.105076 -1.165828 8 6 0 -1.976068 1.144880 0.835314 9 1 0 -1.530244 2.050213 1.279906 10 1 0 -3.032872 1.105076 1.165828 11 1 0 -1.384064 -0.063566 2.437319 12 1 0 -1.384064 -0.063566 -2.437319 13 6 0 0.543245 0.637350 -0.697023 14 6 0 0.543245 0.637350 0.697023 15 6 0 1.761169 -0.074738 -1.176225 16 6 0 1.761169 -0.074738 1.176225 17 8 0 2.557012 -0.321976 0.000000 18 8 0 2.117409 -0.210995 -2.262966 19 8 0 2.117409 -0.210995 2.262966 20 1 0 0.360661 1.665367 -0.979343 21 1 0 0.360661 1.665367 0.979343 22 1 0 -2.036547 -2.211469 -1.284907 23 1 0 -2.036547 -2.211469 1.284907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439840 0.000000 3 C 2.480730 2.795589 0.000000 4 C 1.459757 2.480730 1.439840 0.000000 5 C 2.478938 1.482657 2.620813 2.929820 0.000000 6 H 3.427337 2.160019 3.438293 3.934887 1.102746 7 H 2.769162 2.039366 3.267624 3.327448 1.107997 8 C 2.929820 2.620813 1.482657 2.478938 1.670628 9 H 3.934887 3.438293 2.160019 3.427337 2.343617 10 H 3.327448 3.267624 2.039366 2.769162 2.263401 11 H 3.431183 3.835381 1.040511 2.158061 3.538494 12 H 2.158061 1.040511 3.835381 3.431183 2.092184 13 C 3.037618 2.200000 2.955872 3.355904 2.573646 14 C 3.355904 2.955872 2.200000 3.037618 2.992087 15 C 3.777925 3.175345 4.081580 4.207936 3.945964 16 C 4.207936 4.081580 3.175345 3.777925 4.415960 17 O 4.507061 4.208288 4.208288 4.507061 4.837172 18 O 4.330047 3.629983 5.082265 5.035481 4.542372 19 O 5.035481 5.082265 3.629983 4.330047 5.309830 20 H 3.682864 2.534658 3.449662 4.052492 2.398323 21 H 4.052492 3.449662 2.534658 3.682864 3.004029 22 H 1.078822 2.203517 3.469816 2.217016 3.386867 23 H 2.217016 3.469816 2.203517 1.078822 3.970399 6 7 8 9 10 6 H 0.000000 7 H 1.778817 0.000000 8 C 2.343617 2.263401 0.000000 9 H 2.559811 3.022050 1.102746 0.000000 10 H 3.022050 2.331655 1.107997 1.778817 0.000000 11 H 4.278690 4.131218 2.092184 2.414340 2.387673 12 H 2.414340 2.387673 3.538494 4.278690 4.131218 13 C 2.575905 3.636916 2.992087 3.194336 4.059260 14 C 3.194336 4.059260 2.573646 2.575905 3.636916 15 C 3.919128 4.937094 4.415960 4.624002 5.464430 16 C 4.624002 5.464430 3.945964 3.919128 4.937094 17 O 4.896029 5.885782 4.837172 4.896029 5.885782 18 O 4.402821 5.427812 5.309830 5.565102 6.325667 19 O 5.565102 6.325667 4.542372 4.402821 5.427812 20 H 1.952937 3.444527 3.004029 2.971166 4.053609 21 H 2.971166 4.053609 2.398323 1.952937 3.444527 22 H 4.291654 3.465013 3.970399 4.999653 4.242432 23 H 4.999653 4.242432 3.386867 4.291654 3.465013 11 12 13 14 15 11 H 0.000000 12 H 4.874639 0.000000 13 C 3.745652 2.689691 0.000000 14 C 2.689691 3.745652 1.394047 0.000000 15 C 4.790649 3.388655 1.489981 2.345094 0.000000 16 C 3.388655 4.790649 2.345094 1.489981 2.352449 17 O 4.641055 4.641055 2.336965 2.336965 1.441526 18 O 5.862997 3.508910 2.376943 3.458210 1.151729 19 O 3.508910 5.862997 3.458210 2.376943 3.460275 20 H 4.207951 2.856392 1.081601 1.974932 2.242355 21 H 2.856392 4.207951 1.974932 1.081601 3.104168 22 H 4.346744 2.523346 3.888021 4.324251 4.358908 23 H 2.523346 4.346744 4.324251 3.888021 5.004541 16 17 18 19 20 16 C 0.000000 17 O 1.441526 0.000000 18 O 3.460275 2.307939 0.000000 19 O 1.151729 2.307939 4.525931 0.000000 20 H 3.104168 3.119712 2.873080 4.137567 0.000000 21 H 2.242355 3.119712 4.137567 2.873080 1.958685 22 H 5.004541 5.130492 4.713157 5.817615 4.568351 23 H 4.358908 5.130492 5.817615 4.713157 5.089527 21 22 23 21 H 0.000000 22 H 5.089527 0.000000 23 H 4.568351 2.569813 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433415 -1.763403 0.729879 2 6 0 -0.196908 -1.450227 1.397794 3 6 0 -0.196908 -1.450227 -1.397794 4 6 0 -1.433415 -1.763403 -0.729879 5 6 0 1.023344 -2.077022 0.835314 6 1 0 1.948305 -1.673494 1.279906 7 1 0 0.934765 -3.130859 1.165828 8 6 0 1.023344 -2.077022 -0.835314 9 1 0 1.948305 -1.673494 -1.279906 10 1 0 0.934765 -3.130859 -1.165828 11 1 0 -0.156466 -1.429828 -2.437319 12 1 0 -0.156466 -1.429828 2.437319 13 6 0 0.632732 0.463046 0.697023 14 6 0 0.632732 0.463046 -0.697023 15 6 0 -0.022336 1.712564 1.176225 16 6 0 -0.022336 1.712564 -1.176225 17 8 0 -0.232547 2.518979 0.000000 18 8 0 -0.141991 2.074718 2.262966 19 8 0 -0.141991 2.074718 -2.262966 20 1 0 1.651217 0.233169 0.979343 21 1 0 1.651217 0.233169 -0.979343 22 1 0 -2.332216 -1.982394 1.284907 23 1 0 -2.332216 -1.982394 -1.284907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2012559 0.7304699 0.5691752 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 791.5911200214 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 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") (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") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274987335. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.597854741 A.U. after 15 cycles Convg = 0.7613D-08 -V/T = 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.007463591 0.022187086 0.051633787 2 6 0.018580582 -0.010557264 0.047592352 3 6 0.018580582 -0.010557264 -0.047592352 4 6 0.007463591 0.022187086 -0.051633787 5 6 -0.030494012 0.013259286 0.037603313 6 1 -0.003766394 -0.004121658 0.005946255 7 1 0.002828789 0.009167841 0.006482386 8 6 -0.030494012 0.013259286 -0.037603313 9 1 -0.003766394 -0.004121658 -0.005946255 10 1 0.002828789 0.009167841 -0.006482386 11 1 0.008662521 -0.006648630 0.037632144 12 1 0.008662521 -0.006648630 -0.037632144 13 6 -0.017867550 -0.012070545 -0.012561032 14 6 -0.017867550 -0.012070545 0.012561032 15 6 -0.026833043 0.035642871 0.090096563 16 6 -0.026833043 0.035642871 -0.090096563 17 8 -0.010711053 -0.022484587 0.000000000 18 8 0.038288657 -0.023436843 -0.079756342 19 8 0.038288657 -0.023436843 0.079756342 20 1 0.002971339 -0.006122960 -0.030748739 21 1 0.002971339 -0.006122960 0.030748739 22 1 0.005521046 -0.006056892 -0.001976978 23 1 0.005521046 -0.006056892 0.001976978 ------------------------------------------------------------------- Cartesian Forces: Max 0.090096563 RMS 0.029816551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.089870821 RMS 0.012685381 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00047 0.00218 0.00631 0.00806 0.00920 Eigenvalues --- 0.01082 0.01134 0.01174 0.01251 0.01387 Eigenvalues --- 0.01401 0.01629 0.01779 0.01855 0.02198 Eigenvalues --- 0.02228 0.02413 0.02527 0.02673 0.02851 Eigenvalues --- 0.03134 0.03316 0.03772 0.03946 0.04081 Eigenvalues --- 0.04305 0.04406 0.05530 0.05875 0.05883 Eigenvalues --- 0.06088 0.07284 0.07917 0.09008 0.09976 Eigenvalues --- 0.10061 0.10387 0.11973 0.12037 0.12871 Eigenvalues --- 0.13924 0.14711 0.18662 0.21244 0.23270 Eigenvalues --- 0.25706 0.26567 0.27463 0.28368 0.28725 Eigenvalues --- 0.29032 0.29103 0.31672 0.33544 0.38623 Eigenvalues --- 0.40016 0.40164 0.40222 0.58518 0.67358 Eigenvalues --- 0.676421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.05201359D-01 EMin= 4.71794219D-04 Quartic linear search produced a step of -0.06221. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.04471526 RMS(Int)= 0.00636431 Iteration 2 RMS(Cart)= 0.00731878 RMS(Int)= 0.00062954 Iteration 3 RMS(Cart)= 0.00001936 RMS(Int)= 0.00062937 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00062937 Iteration 1 RMS(Cart)= 0.00012747 RMS(Int)= 0.00005138 Iteration 2 RMS(Cart)= 0.00003505 RMS(Int)= 0.00005626 Iteration 3 RMS(Cart)= 0.00000964 RMS(Int)= 0.00005912 Iteration 4 RMS(Cart)= 0.00000265 RMS(Int)= 0.00005999 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00006024 ClnCor: largest displacement from symmetrization is 1.24D-07 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72090 -0.01939 0.00378 -0.05226 -0.04813 2.67277 R2 2.75854 -0.05480 0.01211 -0.30475 -0.29193 2.46661 R3 2.03868 0.00467 -0.00069 0.01341 0.01271 2.05139 R4 2.80182 0.02220 -0.00343 0.06180 0.05849 2.86031 R5 1.96628 0.03753 -0.00501 0.07663 0.07163 2.03791 R6 4.15740 -0.02238 0.00000 0.00000 0.00000 4.15740 R7 2.72090 -0.01939 0.00378 -0.05226 -0.04813 2.67277 R8 2.80182 0.02220 -0.00343 0.06180 0.05849 2.86031 R9 1.96628 0.03753 -0.00501 0.07663 0.07163 2.03791 R10 4.15740 -0.02238 0.00000 0.00000 0.00000 4.15740 R11 2.03868 0.00467 -0.00069 0.01341 0.01271 2.05139 R12 2.08389 -0.00731 0.00134 -0.02380 -0.02246 2.06142 R13 2.09381 -0.00496 0.00093 -0.01798 -0.01706 2.07675 R14 3.15703 -0.02955 0.00528 -0.14694 -0.14200 3.01503 R15 4.53217 0.00622 -0.00223 0.08562 0.08450 4.61668 R16 2.08389 -0.00731 0.00134 -0.02380 -0.02246 2.06142 R17 2.09381 -0.00496 0.00093 -0.01798 -0.01706 2.07675 R18 4.53217 0.00622 -0.00223 0.08562 0.08450 4.61668 R19 2.63437 0.01607 -0.00106 0.03870 0.03759 2.67195 R20 2.81566 0.00389 0.00061 -0.02322 -0.02252 2.79314 R21 2.04393 0.00732 -0.00091 0.01261 0.01138 2.05531 R22 2.81566 0.00389 0.00061 -0.02322 -0.02252 2.79314 R23 2.04393 0.00732 -0.00091 0.01261 0.01138 2.05531 R24 2.72409 -0.00788 0.00335 -0.09224 -0.08914 2.63494 R25 2.17645 0.08987 0.02181 0.11113 0.13294 2.30939 R26 2.72409 -0.00788 0.00335 -0.09224 -0.08914 2.63494 R27 2.17645 0.08987 0.02181 0.11113 0.13294 2.30939 A1 2.05317 0.00758 -0.00163 0.03669 0.03523 2.08839 A2 2.11879 -0.00335 0.00066 -0.02361 -0.02308 2.09571 A3 2.11119 -0.00425 0.00097 -0.01320 -0.01234 2.09885 A4 2.02512 -0.00112 0.00018 -0.00583 -0.00550 2.01962 A5 2.09565 -0.00021 -0.00011 -0.00251 -0.00337 2.09228 A6 1.94470 -0.00617 0.00079 -0.03005 -0.02903 1.91567 A7 1.93405 0.00376 -0.00055 0.02913 0.02883 1.96287 A8 1.50720 0.00780 -0.00096 0.03296 0.03180 1.53900 A9 1.86139 -0.00280 0.00056 -0.01991 -0.02053 1.84086 A10 2.02512 -0.00112 0.00018 -0.00583 -0.00550 2.01962 A11 2.09565 -0.00021 -0.00011 -0.00251 -0.00337 2.09228 A12 1.94470 -0.00617 0.00079 -0.03005 -0.02903 1.91567 A13 1.93405 0.00376 -0.00055 0.02913 0.02883 1.96287 A14 1.50720 0.00780 -0.00096 0.03296 0.03180 1.53900 A15 1.86139 -0.00280 0.00056 -0.01991 -0.02053 1.84086 A16 2.05317 0.00758 -0.00163 0.03669 0.03523 2.08839 A17 2.11119 -0.00425 0.00097 -0.01320 -0.01234 2.09885 A18 2.11879 -0.00335 0.00066 -0.02361 -0.02308 2.09571 A19 1.96349 -0.00361 0.00036 -0.01410 -0.01355 1.94994 A20 1.79581 0.01099 -0.00147 0.03672 0.03472 1.83053 A21 1.95992 -0.00454 0.00096 -0.01472 -0.01389 1.94603 A22 1.35458 -0.01254 0.00156 -0.04836 -0.04622 1.30836 A23 1.87008 -0.00156 0.00023 -0.00731 -0.00682 1.86326 A24 1.98577 0.00576 -0.00117 0.02389 0.02289 2.00866 A25 0.93193 0.00251 -0.00032 0.00781 0.00758 0.93952 A26 1.87371 -0.00662 0.00110 -0.02380 -0.02233 1.85138 A27 2.73680 -0.00079 0.00010 -0.01020 -0.01007 2.72673 A28 1.63089 0.00880 -0.00141 0.04095 0.03902 1.66990 A29 1.95992 -0.00454 0.00096 -0.01472 -0.01389 1.94603 A30 1.96349 -0.00361 0.00036 -0.01410 -0.01355 1.94994 A31 1.79581 0.01099 -0.00147 0.03672 0.03472 1.83053 A32 1.35458 -0.01254 0.00156 -0.04836 -0.04622 1.30836 A33 1.98577 0.00576 -0.00117 0.02389 0.02289 2.00866 A34 1.87371 -0.00662 0.00110 -0.02380 -0.02233 1.85138 A35 1.63089 0.00880 -0.00141 0.04095 0.03902 1.66990 A36 1.87008 -0.00156 0.00023 -0.00731 -0.00682 1.86326 A37 0.93193 0.00251 -0.00032 0.00781 0.00758 0.93952 A38 2.73680 -0.00079 0.00010 -0.01020 -0.01007 2.72673 A39 1.89498 -0.00483 0.00109 -0.02728 -0.02639 1.86858 A40 2.05000 0.00400 -0.00141 0.02471 0.02282 2.07282 A41 1.65803 -0.00130 0.00072 -0.02133 -0.02077 1.63726 A42 1.89823 -0.00458 0.00128 -0.03154 -0.03037 1.86786 A43 1.83487 0.00784 -0.00155 0.04779 0.04661 1.88149 A44 2.10398 -0.00064 -0.00017 0.00992 0.01029 2.11427 A45 1.89498 -0.00483 0.00109 -0.02728 -0.02639 1.86858 A46 2.05000 0.00400 -0.00141 0.02471 0.02282 2.07282 A47 1.65803 -0.00130 0.00072 -0.02133 -0.02077 1.63726 A48 1.89823 -0.00458 0.00128 -0.03154 -0.03037 1.86786 A49 1.83487 0.00784 -0.00155 0.04779 0.04661 1.88149 A50 2.10398 -0.00064 -0.00017 0.00992 0.01029 2.11427 A51 1.84504 0.00329 -0.00166 0.03586 0.03335 1.87839 A52 2.23045 0.01659 -0.00347 0.04846 0.04442 2.27487 A53 2.18813 -0.01737 0.00464 -0.07008 -0.06671 2.12142 A54 1.84504 0.00329 -0.00166 0.03586 0.03335 1.87839 A55 2.23045 0.01659 -0.00347 0.04846 0.04442 2.27487 A56 2.18813 -0.01737 0.00464 -0.07008 -0.06671 2.12142 A57 1.90877 0.00445 0.00044 0.00387 0.00468 1.91345 A58 1.51329 0.00189 -0.00090 0.01508 0.01381 1.52711 A59 1.51329 0.00189 -0.00090 0.01508 0.01381 1.52711 D1 -0.74907 0.00051 -0.00021 0.01431 0.01477 -0.73430 D2 3.13066 -0.00435 0.00066 -0.02615 -0.02489 3.10577 D3 0.93763 0.00606 -0.00086 0.03512 0.03480 0.97243 D4 2.40163 0.00301 -0.00058 0.02912 0.02873 2.43036 D5 -0.00182 -0.00185 0.00029 -0.01135 -0.01094 -0.01276 D6 -2.19485 0.00856 -0.00124 0.04992 0.04875 -2.14610 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.13253 0.00248 -0.00037 0.01480 0.01404 -3.11848 D9 3.13253 -0.00248 0.00037 -0.01480 -0.01404 3.11848 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.97744 -0.00464 0.00080 -0.02701 -0.02615 2.95129 D12 -1.29909 -0.00189 0.00040 -0.02114 -0.02084 -1.31992 D13 0.71022 -0.00548 0.00127 -0.03494 -0.03402 0.67620 D14 2.25740 0.00007 0.00017 -0.00641 -0.00610 2.25130 D15 -0.83671 -0.00162 0.00016 -0.00156 -0.00130 -0.83801 D16 1.16995 0.00113 -0.00024 0.00431 0.00402 1.17397 D17 -3.10393 -0.00247 0.00063 -0.00949 -0.00916 -3.11309 D18 -1.55674 0.00309 -0.00047 0.01904 0.01875 -1.53799 D19 1.02095 -0.00150 0.00038 -0.00911 -0.00884 1.01210 D20 3.02760 0.00126 -0.00002 -0.00324 -0.00353 3.02408 D21 -1.24628 -0.00234 0.00085 -0.01704 -0.01671 -1.26298 D22 0.30091 0.00322 -0.00025 0.01149 0.01121 0.31212 D23 -0.85325 0.00131 -0.00065 0.00299 0.00355 -0.84970 D24 1.30827 -0.00599 0.00094 -0.04438 -0.04294 1.26533 D25 -2.73482 -0.00564 0.00052 -0.03475 -0.03357 -2.76840 D26 1.18140 0.00250 -0.00076 0.00633 0.00631 1.18770 D27 -2.94027 -0.00480 0.00083 -0.04103 -0.04019 -2.98045 D28 -0.70018 -0.00445 0.00041 -0.03140 -0.03082 -0.73099 D29 3.11251 0.00861 -0.00160 0.04562 0.04432 -3.12636 D30 -1.00916 0.00131 0.00000 -0.00175 -0.00217 -1.01133 D31 1.23093 0.00166 -0.00043 0.00788 0.00720 1.23813 D32 0.74907 -0.00051 0.00021 -0.01431 -0.01477 0.73430 D33 -2.40163 -0.00301 0.00058 -0.02912 -0.02873 -2.43036 D34 -3.13066 0.00435 -0.00066 0.02615 0.02489 -3.10577 D35 0.00182 0.00185 -0.00029 0.01135 0.01094 0.01276 D36 -0.93763 -0.00606 0.00086 -0.03512 -0.03480 -0.97243 D37 2.19485 -0.00856 0.00124 -0.04992 -0.04875 2.14610 D38 -0.71022 0.00548 -0.00127 0.03494 0.03402 -0.67620 D39 -2.97744 0.00464 -0.00080 0.02701 0.02615 -2.95129 D40 1.29909 0.00189 -0.00040 0.02114 0.02084 1.31992 D41 -2.25740 -0.00007 -0.00017 0.00641 0.00610 -2.25130 D42 3.10393 0.00247 -0.00063 0.00949 0.00916 3.11309 D43 0.83671 0.00162 -0.00016 0.00156 0.00130 0.83801 D44 -1.16995 -0.00113 0.00024 -0.00431 -0.00402 -1.17397 D45 1.55674 -0.00309 0.00047 -0.01904 -0.01875 1.53799 D46 1.24628 0.00234 -0.00085 0.01704 0.01671 1.26298 D47 -1.02095 0.00150 -0.00038 0.00911 0.00884 -1.01210 D48 -3.02760 -0.00126 0.00002 0.00324 0.00353 -3.02408 D49 -0.30091 -0.00322 0.00025 -0.01149 -0.01121 -0.31212 D50 0.85325 -0.00131 0.00065 -0.00299 -0.00355 0.84970 D51 -1.30827 0.00599 -0.00094 0.04438 0.04294 -1.26533 D52 2.73482 0.00564 -0.00052 0.03475 0.03357 2.76840 D53 -1.18140 -0.00250 0.00076 -0.00633 -0.00631 -1.18770 D54 2.94027 0.00480 -0.00083 0.04103 0.04019 2.98045 D55 0.70018 0.00445 -0.00041 0.03140 0.03082 0.73099 D56 -3.11251 -0.00861 0.00160 -0.04562 -0.04432 3.12636 D57 1.00916 -0.00131 0.00000 0.00175 0.00217 1.01133 D58 -1.23093 -0.00166 0.00043 -0.00788 -0.00720 -1.23813 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.25570 -0.00407 0.00032 -0.01191 -0.01149 2.24421 D61 -1.96146 -0.00703 0.00063 -0.02276 -0.02170 -1.98316 D62 1.36165 -0.00986 0.00107 -0.03527 -0.03430 1.32735 D63 -2.25570 0.00407 -0.00032 0.01191 0.01149 -2.24421 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.06603 -0.00296 0.00031 -0.01085 -0.01021 2.05582 D66 -0.89405 -0.00579 0.00075 -0.02336 -0.02281 -0.91686 D67 1.96146 0.00703 -0.00063 0.02276 0.02170 1.98316 D68 -2.06603 0.00296 -0.00031 0.01085 0.01021 -2.05582 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -2.96008 -0.00283 0.00044 -0.01251 -0.01260 -2.97267 D71 -1.36165 0.00986 -0.00107 0.03527 0.03430 -1.32735 D72 0.89405 0.00579 -0.00075 0.02336 0.02281 0.91686 D73 2.96008 0.00283 -0.00044 0.01251 0.01260 2.97267 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.64680 -0.00135 0.00029 -0.02424 -0.02374 -0.67055 D76 -2.92678 -0.00804 0.00125 -0.05157 -0.05030 -2.97709 D77 -2.28505 -0.00016 0.00041 -0.00573 -0.00614 -2.29119 D78 1.30937 -0.00756 0.00151 -0.04685 -0.04659 1.26278 D79 0.64680 0.00135 -0.00029 0.02424 0.02374 0.67055 D80 -1.30937 0.00756 -0.00151 0.04685 0.04659 -1.26278 D81 2.92678 0.00804 -0.00125 0.05157 0.05030 2.97709 D82 2.28505 0.00016 -0.00041 0.00573 0.00614 2.29119 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 2.24958 -0.00156 -0.00008 -0.01018 -0.00957 2.24001 D85 -1.75796 0.00000 -0.00054 0.01408 0.01480 -1.74316 D86 -2.24958 0.00156 0.00008 0.01018 0.00957 -2.24001 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.27565 0.00156 -0.00045 0.02426 0.02437 2.30002 D89 1.75796 0.00000 0.00054 -0.01408 -0.01480 1.74316 D90 -2.27565 -0.00156 0.00045 -0.02426 -0.02437 -2.30002 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -2.29596 0.01194 -0.00214 0.07404 0.07176 -2.22420 D93 1.05009 0.00158 -0.00060 0.01003 0.00853 1.05862 D94 -0.13608 0.00451 -0.00064 0.02882 0.02728 -0.10880 D95 -3.07322 -0.00585 0.00089 -0.03519 -0.03595 -3.10917 D96 1.98223 0.01078 -0.00178 0.07426 0.07233 2.05456 D97 -0.95490 0.00041 -0.00024 0.01025 0.00910 -0.94581 D98 0.40955 0.00531 -0.00053 0.01809 0.01709 0.42664 D99 -1.52403 0.00928 -0.00160 0.04435 0.04334 -1.48069 D100 2.61023 0.00905 -0.00186 0.03812 0.03529 2.64553 D101 2.29596 -0.01194 0.00214 -0.07404 -0.07176 2.22420 D102 -1.05009 -0.00158 0.00060 -0.01003 -0.00853 -1.05862 D103 0.13608 -0.00451 0.00064 -0.02882 -0.02728 0.10880 D104 3.07322 0.00585 -0.00089 0.03519 0.03595 3.10917 D105 -1.98223 -0.01078 0.00178 -0.07426 -0.07233 -2.05456 D106 0.95490 -0.00041 0.00024 -0.01025 -0.00910 0.94581 D107 -0.40955 -0.00531 0.00053 -0.01809 -0.01709 -0.42664 D108 1.52403 -0.00928 0.00160 -0.04435 -0.04334 1.48069 D109 -2.61023 -0.00905 0.00186 -0.03812 -0.03529 -2.64553 D110 0.22407 -0.00644 0.00104 -0.04490 -0.04288 0.18119 D111 -3.11557 0.00865 -0.00190 0.03457 0.02894 -3.08664 D112 -0.22407 0.00644 -0.00104 0.04490 0.04288 -0.18119 D113 3.11557 -0.00865 0.00190 -0.03457 -0.02894 3.08664 Item Value Threshold Converged? Maximum Force 0.089871 0.000450 NO RMS Force 0.012469 0.000300 NO Maximum Displacement 0.172952 0.001800 NO RMS Displacement 0.048537 0.001200 NO Predicted change in Energy=-6.712129D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.733933 -1.283280 -0.652638 2 6 0 -1.418340 -0.095386 -1.352460 3 6 0 -1.418340 -0.095386 1.352460 4 6 0 -1.733933 -1.283280 0.652638 5 6 0 -2.026320 1.174914 -0.797743 6 1 0 -1.595714 2.064078 -1.260278 7 1 0 -3.081704 1.138989 -1.102061 8 6 0 -2.026320 1.174914 0.797743 9 1 0 -1.595714 2.064078 1.260278 10 1 0 -3.081704 1.138989 1.102061 11 1 0 -1.384817 -0.099647 2.430345 12 1 0 -1.384817 -0.099647 -2.430345 13 6 0 0.549166 0.647755 -0.706969 14 6 0 0.549166 0.647755 0.706969 15 6 0 1.761065 -0.079427 -1.139616 16 6 0 1.761065 -0.079427 1.139616 17 8 0 2.513030 -0.362347 0.000000 18 8 0 2.191554 -0.302517 -2.261394 19 8 0 2.191554 -0.302517 2.261394 20 1 0 0.354839 1.664910 -1.039473 21 1 0 0.354839 1.664910 1.039473 22 1 0 -1.953695 -2.194850 -1.199596 23 1 0 -1.953695 -2.194850 1.199596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414370 0.000000 3 C 2.351831 2.704920 0.000000 4 C 1.305275 2.351831 1.414370 0.000000 5 C 2.479771 1.513608 2.570345 2.869113 0.000000 6 H 3.404870 2.168696 3.394281 3.857869 1.090859 7 H 2.808177 2.086423 3.211718 3.280677 1.098971 8 C 2.869113 2.570345 1.513608 2.479771 1.595486 9 H 3.857869 3.394281 2.168696 3.404870 2.282867 10 H 3.280677 3.211718 2.086423 2.808177 2.173564 11 H 3.320790 3.782955 1.078414 2.164050 3.529388 12 H 2.164050 1.078414 3.782955 3.320790 2.168275 13 C 2.990717 2.199999 2.943567 3.284808 2.630449 14 C 3.284808 2.943567 2.199999 2.990717 3.029056 15 C 3.728461 3.186562 4.039717 4.108095 4.004314 16 C 4.108095 4.039717 3.186562 3.728461 4.435202 17 O 4.394399 4.166063 4.166063 4.394399 4.858524 18 O 4.354244 3.728323 5.112159 4.986273 4.702715 19 O 4.986273 5.112159 3.728323 4.354244 5.415863 20 H 3.633790 2.518087 3.458922 3.989740 2.443040 21 H 3.989740 3.458922 2.518087 3.633790 3.047191 22 H 1.085550 2.172032 3.347738 2.076060 3.394417 23 H 2.076060 3.347738 2.172032 1.085550 3.917901 6 7 8 9 10 6 H 0.000000 7 H 1.757552 0.000000 8 C 2.282867 2.173564 0.000000 9 H 2.520556 2.940170 1.090859 0.000000 10 H 2.940170 2.204122 1.098971 1.757552 0.000000 11 H 4.283325 4.109931 2.168275 2.468854 2.485555 12 H 2.468854 2.485555 3.529388 4.283325 4.109931 13 C 2.629189 3.685190 3.029056 3.236749 4.086211 14 C 3.236749 4.086211 2.630449 2.629189 3.685190 15 C 3.984613 4.993833 4.435202 4.649954 5.473762 16 C 4.649954 5.473762 4.004314 3.984613 4.993833 17 O 4.935343 5.896575 4.858524 4.935343 5.896575 18 O 4.576724 5.588313 5.415863 5.687384 6.418568 19 O 5.687384 6.418568 4.702715 4.576724 5.588313 20 H 2.003184 3.477117 3.047191 3.041849 4.083208 21 H 3.041849 4.083208 2.443040 2.003184 3.477117 22 H 4.274377 3.520852 3.917901 4.931288 4.205296 23 H 4.931288 4.205296 3.394417 4.274377 3.520852 11 12 13 14 15 11 H 0.000000 12 H 4.860689 0.000000 13 C 3.760537 2.696094 0.000000 14 C 2.696094 3.760537 1.413938 0.000000 15 C 4.758319 3.400436 1.478065 2.325375 0.000000 16 C 3.400436 4.758319 2.325375 1.478065 2.279232 17 O 4.600956 4.600956 2.318808 2.318808 1.394352 18 O 5.902880 3.586102 2.452894 3.523014 1.222078 19 O 3.586102 5.902880 3.523014 2.452894 3.435398 20 H 4.263765 2.841582 1.087624 2.030375 2.242814 21 H 2.841582 4.263765 2.030375 1.087624 3.125478 22 H 4.229654 2.495644 3.819345 4.240249 4.275284 23 H 2.495644 4.229654 4.240249 3.819345 4.873025 16 17 18 19 20 16 C 0.000000 17 O 1.394352 0.000000 18 O 3.435398 2.284913 0.000000 19 O 1.222078 2.284913 4.522787 0.000000 20 H 3.125478 3.138162 2.955906 4.259108 0.000000 21 H 2.242814 3.138162 4.259108 2.955906 2.078945 22 H 4.873025 4.974810 4.678828 5.722103 4.500302 23 H 4.275284 4.974810 5.722103 4.678828 5.023993 21 22 23 21 H 0.000000 22 H 5.023993 0.000000 23 H 4.500302 2.399193 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438746 -1.684016 0.652638 2 6 0 -0.229759 -1.462555 1.352460 3 6 0 -0.229759 -1.462555 -1.352460 4 6 0 -1.438746 -1.684016 -0.652638 5 6 0 0.988947 -2.168285 0.797743 6 1 0 1.909142 -1.808738 1.260278 7 1 0 0.870365 -3.217602 1.102061 8 6 0 0.988947 -2.168285 -0.797743 9 1 0 1.909142 -1.808738 -1.260278 10 1 0 0.870365 -3.217602 -1.102061 11 1 0 -0.231379 -1.428801 -2.430345 12 1 0 -0.231379 -1.428801 2.430345 13 6 0 0.665393 0.440611 0.706969 14 6 0 0.665393 0.440611 -0.706969 15 6 0 0.035493 1.705806 1.139616 16 6 0 0.035493 1.705806 -1.139616 17 8 0 -0.187583 2.477642 0.000000 18 8 0 -0.153149 2.152464 2.261394 19 8 0 -0.153149 2.152464 -2.261394 20 1 0 1.664175 0.167112 1.039473 21 1 0 1.664175 0.167112 -1.039473 22 1 0 -2.364743 -1.831612 1.199596 23 1 0 -2.364743 -1.831612 -1.199596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2298814 0.7196867 0.5685588 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 793.4667840716 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 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') (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") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274987043. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.631881640 A.U. after 15 cycles Convg = 0.6123D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000103146 -0.005547606 -0.078521079 2 6 0.023319190 0.024432536 0.004372191 3 6 0.023319190 0.024432536 -0.004372191 4 6 -0.000103146 -0.005547606 0.078521079 5 6 -0.017675528 -0.004002597 0.016236661 6 1 0.000464477 0.002115887 0.002750791 7 1 0.000135005 0.004925750 -0.001130655 8 6 -0.017675528 -0.004002597 -0.016236661 9 1 0.000464477 0.002115887 -0.002750791 10 1 0.000135005 0.004925750 0.001130655 11 1 0.005475601 -0.004372015 0.006315306 12 1 0.005475601 -0.004372015 -0.006315306 13 6 -0.025800252 -0.004817430 -0.008548874 14 6 -0.025800252 -0.004817430 0.008548874 15 6 0.019165988 0.006191772 -0.040426941 16 6 0.019165988 0.006191772 0.040426941 17 8 -0.004988506 -0.019681074 0.000000000 18 8 -0.012353154 0.002353808 0.032312305 19 8 -0.012353154 0.002353808 -0.032312305 20 1 0.004501576 -0.009492538 -0.023288009 21 1 0.004501576 -0.009492538 0.023288009 22 1 0.005364497 -0.001947030 -0.003170813 23 1 0.005364497 -0.001947030 0.003170813 ------------------------------------------------------------------- Cartesian Forces: Max 0.078521079 RMS 0.019397214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070389882 RMS 0.007746473 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.40D-02 DEPred=-6.71D-02 R= 5.07D-01 SS= 1.41D+00 RLast= 5.77D-01 DXNew= 8.4853D-01 1.7318D+00 Trust test= 5.07D-01 RLast= 5.77D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00220 0.00634 0.00805 0.00919 Eigenvalues --- 0.01079 0.01134 0.01165 0.01256 0.01394 Eigenvalues --- 0.01399 0.01627 0.01773 0.01856 0.02185 Eigenvalues --- 0.02194 0.02375 0.02520 0.02667 0.02840 Eigenvalues --- 0.03129 0.03317 0.03862 0.03925 0.03992 Eigenvalues --- 0.04298 0.04398 0.05351 0.05832 0.05869 Eigenvalues --- 0.07021 0.07568 0.08984 0.09074 0.09969 Eigenvalues --- 0.10361 0.11189 0.11960 0.12822 0.13545 Eigenvalues --- 0.13823 0.16098 0.20995 0.23217 0.25664 Eigenvalues --- 0.26551 0.26835 0.28365 0.28649 0.28787 Eigenvalues --- 0.29005 0.29029 0.32124 0.33490 0.37666 Eigenvalues --- 0.40117 0.40163 0.40656 0.57677 0.67358 Eigenvalues --- 0.794041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.67317497D-02 EMin= 4.17763392D-04 Quartic linear search produced a step of -0.17141. Iteration 1 RMS(Cart)= 0.06792138 RMS(Int)= 0.00816046 Iteration 2 RMS(Cart)= 0.00905574 RMS(Int)= 0.00110058 Iteration 3 RMS(Cart)= 0.00003142 RMS(Int)= 0.00110036 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00110036 Iteration 1 RMS(Cart)= 0.00012268 RMS(Int)= 0.00004878 Iteration 2 RMS(Cart)= 0.00003400 RMS(Int)= 0.00005344 Iteration 3 RMS(Cart)= 0.00000942 RMS(Int)= 0.00005619 Iteration 4 RMS(Cart)= 0.00000261 RMS(Int)= 0.00005704 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.00005728 ClnCor: largest displacement from symmetrization is 1.88D-07 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67277 -0.00047 0.00825 -0.08232 -0.07428 2.59849 R2 2.46661 0.07039 0.05004 0.26658 0.31618 2.78279 R3 2.05139 0.00215 -0.00218 0.00894 0.00676 2.05815 R4 2.86031 0.01097 -0.01003 0.05097 0.04139 2.90170 R5 2.03791 0.00650 -0.01228 0.04647 0.03419 2.07210 R6 4.15740 -0.02044 0.00000 0.00000 0.00000 4.15740 R7 2.67277 -0.00047 0.00825 -0.08232 -0.07428 2.59849 R8 2.86031 0.01097 -0.01003 0.05097 0.04139 2.90170 R9 2.03791 0.00650 -0.01228 0.04647 0.03419 2.07210 R10 4.15740 -0.02044 0.00000 0.00000 0.00000 4.15740 R11 2.05139 0.00215 -0.00218 0.00894 0.00676 2.05815 R12 2.06142 0.00074 0.00385 -0.00852 -0.00467 2.05675 R13 2.07675 0.00003 0.00292 -0.01402 -0.01110 2.06566 R14 3.01503 0.00536 0.02434 -0.12496 -0.10262 2.91241 R15 4.61668 0.00015 -0.01448 0.14169 0.12818 4.74485 R16 2.06142 0.00074 0.00385 -0.00852 -0.00467 2.05675 R17 2.07675 0.00003 0.00292 -0.01402 -0.01110 2.06566 R18 4.61668 0.00015 -0.01448 0.14169 0.12818 4.74485 R19 2.67195 0.02179 -0.00644 0.02911 0.02592 2.69788 R20 2.79314 0.00415 0.00386 0.00372 0.00781 2.80095 R21 2.05531 0.00082 -0.00195 -0.00063 -0.00249 2.05282 R22 2.79314 0.00415 0.00386 0.00372 0.00781 2.80095 R23 2.05531 0.00082 -0.00195 -0.00063 -0.00249 2.05282 R24 2.63494 0.00735 0.01528 -0.03551 -0.02090 2.61404 R25 2.30939 -0.03444 -0.02279 0.02481 0.00203 2.31142 R26 2.63494 0.00735 0.01528 -0.03551 -0.02090 2.61404 R27 2.30939 -0.03444 -0.02279 0.02481 0.00203 2.31142 A1 2.08839 -0.00614 -0.00604 -0.02756 -0.03487 2.05353 A2 2.09571 0.00046 0.00396 0.02697 0.03118 2.12689 A3 2.09885 0.00563 0.00212 -0.00029 0.00203 2.10088 A4 2.01962 0.00049 0.00094 0.02375 0.02579 2.04541 A5 2.09228 -0.00471 0.00058 -0.03224 -0.03522 2.05706 A6 1.91567 -0.00422 0.00498 -0.05481 -0.05095 1.86473 A7 1.96287 0.00613 -0.00494 0.05531 0.05050 2.01337 A8 1.53900 0.00311 -0.00545 0.03714 0.03134 1.57034 A9 1.84086 0.00045 0.00352 -0.02893 -0.02713 1.81373 A10 2.01962 0.00049 0.00094 0.02375 0.02579 2.04541 A11 2.09228 -0.00471 0.00058 -0.03224 -0.03522 2.05706 A12 1.91567 -0.00422 0.00498 -0.05481 -0.05095 1.86473 A13 1.96287 0.00613 -0.00494 0.05531 0.05050 2.01337 A14 1.53900 0.00311 -0.00545 0.03714 0.03134 1.57034 A15 1.84086 0.00045 0.00352 -0.02893 -0.02713 1.81373 A16 2.08839 -0.00614 -0.00604 -0.02756 -0.03487 2.05353 A17 2.09885 0.00563 0.00212 -0.00029 0.00203 2.10088 A18 2.09571 0.00046 0.00396 0.02697 0.03118 2.12689 A19 1.94994 -0.00491 0.00232 -0.02735 -0.02446 1.92548 A20 1.83053 0.00413 -0.00595 0.02896 0.02130 1.85183 A21 1.94603 0.00526 0.00238 0.02719 0.02905 1.97508 A22 1.30836 -0.00816 0.00792 -0.06944 -0.06151 1.24684 A23 1.86326 -0.00051 0.00117 -0.00977 -0.00801 1.85525 A24 2.00866 -0.00302 -0.00392 -0.01396 -0.01803 1.99063 A25 0.93952 0.00102 -0.00130 0.00695 0.00733 0.94684 A26 1.85138 -0.00025 0.00383 -0.00102 0.00307 1.85445 A27 2.72673 -0.00173 0.00173 -0.03269 -0.03117 2.69556 A28 1.66990 0.00237 -0.00669 0.04181 0.03481 1.70472 A29 1.94603 0.00526 0.00238 0.02719 0.02905 1.97508 A30 1.94994 -0.00491 0.00232 -0.02735 -0.02446 1.92548 A31 1.83053 0.00413 -0.00595 0.02896 0.02130 1.85183 A32 1.30836 -0.00816 0.00792 -0.06944 -0.06151 1.24684 A33 2.00866 -0.00302 -0.00392 -0.01396 -0.01803 1.99063 A34 1.85138 -0.00025 0.00383 -0.00102 0.00307 1.85445 A35 1.66990 0.00237 -0.00669 0.04181 0.03481 1.70472 A36 1.86326 -0.00051 0.00117 -0.00977 -0.00801 1.85525 A37 0.93952 0.00102 -0.00130 0.00695 0.00733 0.94684 A38 2.72673 -0.00173 0.00173 -0.03269 -0.03117 2.69556 A39 1.86858 0.00398 0.00452 0.00352 0.00727 1.87586 A40 2.07282 -0.00383 -0.00391 -0.03981 -0.04284 2.02998 A41 1.63726 0.00007 0.00356 -0.02937 -0.02719 1.61007 A42 1.86786 -0.00049 0.00521 -0.01267 -0.00833 1.85953 A43 1.88149 0.00124 -0.00799 0.06606 0.05851 1.93999 A44 2.11427 -0.00007 -0.00176 0.01935 0.01594 2.13022 A45 1.86858 0.00398 0.00452 0.00352 0.00727 1.87586 A46 2.07282 -0.00383 -0.00391 -0.03981 -0.04284 2.02998 A47 1.63726 0.00007 0.00356 -0.02937 -0.02719 1.61007 A48 1.86786 -0.00049 0.00521 -0.01267 -0.00833 1.85953 A49 1.88149 0.00124 -0.00799 0.06606 0.05851 1.93999 A50 2.11427 -0.00007 -0.00176 0.01935 0.01594 2.13022 A51 1.87839 -0.00187 -0.00572 0.01483 0.00817 1.88656 A52 2.27487 0.00377 -0.00761 0.05111 0.04198 2.31685 A53 2.12142 -0.00106 0.01143 -0.05212 -0.04238 2.07904 A54 1.87839 -0.00187 -0.00572 0.01483 0.00817 1.88656 A55 2.27487 0.00377 -0.00761 0.05111 0.04198 2.31685 A56 2.12142 -0.00106 0.01143 -0.05212 -0.04238 2.07904 A57 1.91345 0.00630 -0.00080 0.01427 0.01333 1.92678 A58 1.52711 -0.00195 -0.00237 -0.00631 -0.00946 1.51764 A59 1.52711 -0.00195 -0.00237 -0.00631 -0.00946 1.51764 D1 -0.73430 0.00172 -0.00253 0.04387 0.04009 -0.69421 D2 3.10577 -0.00353 0.00427 -0.04651 -0.04239 3.06337 D3 0.97243 0.00337 -0.00596 0.06889 0.05977 1.03220 D4 2.43036 0.00383 -0.00492 0.08766 0.08282 2.51319 D5 -0.01276 -0.00142 0.00187 -0.00272 0.00034 -0.01242 D6 -2.14610 0.00548 -0.00836 0.11268 0.10250 -2.04359 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.11848 0.00219 -0.00241 0.04350 0.04167 -3.07682 D9 3.11848 -0.00219 0.00241 -0.04350 -0.04167 3.07682 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.95129 -0.00090 0.00448 -0.03709 -0.03324 2.91805 D12 -1.31992 -0.00153 0.00357 -0.04540 -0.04274 -1.36266 D13 0.67620 0.00294 0.00583 -0.01781 -0.01209 0.66411 D14 2.25130 0.00095 0.00105 -0.00604 -0.00687 2.24444 D15 -0.83801 -0.00014 0.00022 0.01303 0.01372 -0.82428 D16 1.17397 -0.00076 -0.00069 0.00472 0.00422 1.17819 D17 -3.11309 0.00371 0.00157 0.03231 0.03487 -3.07823 D18 -1.53799 0.00172 -0.00321 0.04408 0.04010 -1.49790 D19 1.01210 0.00218 0.00152 0.00200 0.00363 1.01573 D20 3.02408 0.00156 0.00060 -0.00632 -0.00587 3.01820 D21 -1.26298 0.00603 0.00286 0.02127 0.02477 -1.23821 D22 0.31212 0.00404 -0.00192 0.03305 0.03000 0.34212 D23 -0.84970 -0.00798 -0.00061 -0.07251 -0.07285 -0.92255 D24 1.26533 -0.00799 0.00736 -0.11400 -0.10648 1.15886 D25 -2.76840 -0.01004 0.00575 -0.13299 -0.12667 -2.89506 D26 1.18770 -0.00687 -0.00108 -0.04067 -0.04184 1.14587 D27 -2.98045 -0.00688 0.00689 -0.08216 -0.07546 -3.05591 D28 -0.73099 -0.00893 0.00528 -0.10115 -0.09565 -0.82665 D29 -3.12636 0.00044 -0.00760 0.02518 0.01667 -3.10969 D30 -1.01133 0.00043 0.00037 -0.01631 -0.01695 -1.02828 D31 1.23813 -0.00162 -0.00123 -0.03530 -0.03714 1.20098 D32 0.73430 -0.00172 0.00253 -0.04387 -0.04009 0.69421 D33 -2.43036 -0.00383 0.00492 -0.08766 -0.08282 -2.51319 D34 -3.10577 0.00353 -0.00427 0.04651 0.04239 -3.06337 D35 0.01276 0.00142 -0.00187 0.00272 -0.00034 0.01242 D36 -0.97243 -0.00337 0.00596 -0.06889 -0.05977 -1.03220 D37 2.14610 -0.00548 0.00836 -0.11268 -0.10250 2.04359 D38 -0.67620 -0.00294 -0.00583 0.01781 0.01209 -0.66411 D39 -2.95129 0.00090 -0.00448 0.03709 0.03324 -2.91805 D40 1.31992 0.00153 -0.00357 0.04540 0.04274 1.36266 D41 -2.25130 -0.00095 -0.00105 0.00604 0.00687 -2.24444 D42 3.11309 -0.00371 -0.00157 -0.03231 -0.03487 3.07823 D43 0.83801 0.00014 -0.00022 -0.01303 -0.01372 0.82428 D44 -1.17397 0.00076 0.00069 -0.00472 -0.00422 -1.17819 D45 1.53799 -0.00172 0.00321 -0.04408 -0.04010 1.49790 D46 1.26298 -0.00603 -0.00286 -0.02127 -0.02477 1.23821 D47 -1.01210 -0.00218 -0.00152 -0.00200 -0.00363 -1.01573 D48 -3.02408 -0.00156 -0.00060 0.00632 0.00587 -3.01820 D49 -0.31212 -0.00404 0.00192 -0.03305 -0.03000 -0.34212 D50 0.84970 0.00798 0.00061 0.07251 0.07285 0.92255 D51 -1.26533 0.00799 -0.00736 0.11400 0.10648 -1.15886 D52 2.76840 0.01004 -0.00575 0.13299 0.12667 2.89506 D53 -1.18770 0.00687 0.00108 0.04067 0.04184 -1.14587 D54 2.98045 0.00688 -0.00689 0.08216 0.07546 3.05591 D55 0.73099 0.00893 -0.00528 0.10115 0.09565 0.82665 D56 3.12636 -0.00044 0.00760 -0.02518 -0.01667 3.10969 D57 1.01133 -0.00043 -0.00037 0.01631 0.01695 1.02828 D58 -1.23813 0.00162 0.00123 0.03530 0.03714 -1.20098 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.24421 -0.00478 0.00197 -0.02599 -0.02408 2.22013 D61 -1.98316 -0.00730 0.00372 -0.04683 -0.04206 -2.02522 D62 1.32735 -0.00784 0.00588 -0.05857 -0.05257 1.27478 D63 -2.24421 0.00478 -0.00197 0.02599 0.02408 -2.22013 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.05582 -0.00253 0.00175 -0.02084 -0.01798 2.03783 D66 -0.91686 -0.00307 0.00391 -0.03258 -0.02850 -0.94535 D67 1.98316 0.00730 -0.00372 0.04683 0.04206 2.02522 D68 -2.05582 0.00253 -0.00175 0.02084 0.01798 -2.03783 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -2.97267 -0.00054 0.00216 -0.01174 -0.01051 -2.98319 D71 -1.32735 0.00784 -0.00588 0.05857 0.05257 -1.27478 D72 0.91686 0.00307 -0.00391 0.03258 0.02850 0.94535 D73 2.97267 0.00054 -0.00216 0.01174 0.01051 2.98319 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.67055 -0.00586 0.00407 -0.08263 -0.07774 -0.74829 D76 -2.97709 -0.00695 0.00862 -0.11692 -0.10784 -3.08492 D77 -2.29119 0.00204 0.00105 -0.00277 -0.00387 -2.29506 D78 1.26278 -0.00104 0.00799 -0.06522 -0.05755 1.20523 D79 0.67055 0.00586 -0.00407 0.08263 0.07774 0.74829 D80 -1.26278 0.00104 -0.00799 0.06522 0.05755 -1.20523 D81 2.97709 0.00695 -0.00862 0.11692 0.10784 3.08492 D82 2.29119 -0.00204 -0.00105 0.00277 0.00387 2.29506 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 2.24001 -0.00247 0.00164 -0.05447 -0.05260 2.18740 D85 -1.74316 -0.00205 -0.00254 0.00707 0.00561 -1.73755 D86 -2.24001 0.00247 -0.00164 0.05447 0.05260 -2.18740 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.30002 0.00043 -0.00418 0.06154 0.05821 2.35823 D89 1.74316 0.00205 0.00254 -0.00707 -0.00561 1.73755 D90 -2.30002 -0.00043 0.00418 -0.06154 -0.05821 -2.35823 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -2.22420 0.00255 -0.01230 0.08718 0.07364 -2.15055 D93 1.05862 -0.00418 -0.00146 -0.02168 -0.02480 1.03382 D94 -0.10880 0.00480 -0.00468 0.05391 0.04848 -0.06032 D95 -3.10917 -0.00193 0.00616 -0.05495 -0.04997 3.12405 D96 2.05456 0.00602 -0.01240 0.14972 0.13765 2.19220 D97 -0.94581 -0.00070 -0.00156 0.04086 0.03920 -0.90661 D98 0.42664 0.00634 -0.00293 0.04609 0.04072 0.46736 D99 -1.48069 0.00185 -0.00743 0.04093 0.03299 -1.44770 D100 2.64553 0.00143 -0.00605 -0.01844 -0.02747 2.61806 D101 2.22420 -0.00255 0.01230 -0.08718 -0.07364 2.15055 D102 -1.05862 0.00418 0.00146 0.02168 0.02480 -1.03382 D103 0.10880 -0.00480 0.00468 -0.05391 -0.04848 0.06032 D104 3.10917 0.00193 -0.00616 0.05495 0.04997 -3.12405 D105 -2.05456 -0.00602 0.01240 -0.14972 -0.13765 -2.19220 D106 0.94581 0.00070 0.00156 -0.04086 -0.03920 0.90661 D107 -0.42664 -0.00634 0.00293 -0.04609 -0.04072 -0.46736 D108 1.48069 -0.00185 0.00743 -0.04093 -0.03299 1.44770 D109 -2.64553 -0.00143 0.00605 0.01844 0.02747 -2.61806 D110 0.18119 -0.00721 0.00735 -0.08784 -0.07976 0.10143 D111 -3.08664 -0.00071 -0.00496 0.01889 0.01051 -3.07612 D112 -0.18119 0.00721 -0.00735 0.08784 0.07976 -0.10143 D113 3.08664 0.00071 0.00496 -0.01889 -0.01051 3.07612 Item Value Threshold Converged? Maximum Force 0.072186 0.000450 NO RMS Force 0.007401 0.000300 NO Maximum Displacement 0.397323 0.001800 NO RMS Displacement 0.070502 0.001200 NO Predicted change in Energy=-3.812358D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.638260 -1.249825 -0.736294 2 6 0 -1.423875 -0.050905 -1.374597 3 6 0 -1.423875 -0.050905 1.374597 4 6 0 -1.638260 -1.249825 0.736294 5 6 0 -2.088858 1.194395 -0.770590 6 1 0 -1.673652 2.097375 -1.214230 7 1 0 -3.137595 1.156575 -1.076507 8 6 0 -2.088858 1.194395 0.770590 9 1 0 -1.673652 2.097375 1.214230 10 1 0 -3.137595 1.156575 1.076507 11 1 0 -1.348385 -0.059069 2.468470 12 1 0 -1.348385 -0.059069 -2.468470 13 6 0 0.543073 0.680185 -0.713827 14 6 0 0.543073 0.680185 0.713827 15 6 0 1.717086 -0.120120 -1.135861 16 6 0 1.717086 -0.120120 1.135861 17 8 0 2.410789 -0.497068 0.000000 18 8 0 2.154497 -0.437366 -2.233187 19 8 0 2.154497 -0.437366 2.233187 20 1 0 0.352630 1.675230 -1.105838 21 1 0 0.352630 1.675230 1.105838 22 1 0 -1.743441 -2.183577 -1.286967 23 1 0 -1.743441 -2.183577 1.286967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375064 0.000000 3 C 2.437054 2.749194 0.000000 4 C 1.472589 2.437054 1.375064 0.000000 5 C 2.485644 1.535512 2.568035 2.906536 0.000000 6 H 3.381335 2.168689 3.373354 3.874216 1.088386 7 H 2.855611 2.117475 3.225330 3.365266 1.093099 8 C 2.906536 2.568035 1.535512 2.485644 1.541181 9 H 3.874216 3.373354 2.168689 3.381335 2.219748 10 H 3.365266 3.225330 2.117475 2.855611 2.124394 11 H 3.431100 3.843817 1.096506 2.121877 3.551195 12 H 2.121877 1.096506 3.843817 3.431100 2.236575 13 C 2.912673 2.199999 2.960556 3.253615 2.682293 14 C 3.253615 2.960556 2.199999 2.912673 3.065121 15 C 3.562897 3.150782 4.021546 4.004941 4.043091 16 C 4.004941 4.021546 3.150782 3.562897 4.455078 17 O 4.183727 4.097954 4.097954 4.183727 4.868437 18 O 4.157618 3.700173 5.096097 4.884968 4.775761 19 O 4.884968 5.096097 3.700173 4.157618 5.448980 20 H 3.557549 2.491534 3.505435 3.989116 2.510868 21 H 3.989116 3.505435 2.491534 3.557549 3.116577 22 H 1.089126 2.158261 3.425541 2.230816 3.434626 23 H 2.230816 3.425541 2.158261 1.089126 3.970334 6 7 8 9 10 6 H 0.000000 7 H 1.745624 0.000000 8 C 2.219748 2.124394 0.000000 9 H 2.428459 2.876754 1.088386 0.000000 10 H 2.876754 2.153014 1.093099 1.745624 0.000000 11 H 4.279992 4.152822 2.236575 2.515784 2.572280 12 H 2.515784 2.572280 3.551195 4.279992 4.152822 13 C 2.678190 3.729049 3.065121 3.261856 4.120627 14 C 3.261856 4.120627 2.682293 2.678190 3.729049 15 C 4.052226 5.020100 4.455078 4.683729 5.485660 16 C 4.683729 5.485660 4.043091 4.052226 5.020100 17 O 4.988802 5.888801 4.868437 4.988802 5.888801 18 O 4.702968 5.646663 5.448980 5.741456 6.442124 19 O 5.741456 6.442124 4.775761 4.702968 5.646663 20 H 2.072625 3.528674 3.116577 3.109138 4.148893 21 H 3.109138 4.148893 2.510868 2.072625 3.528674 22 H 4.282139 3.625544 3.970334 4.958569 4.322764 23 H 4.958569 4.322764 3.434626 4.282139 3.625544 11 12 13 14 15 11 H 0.000000 12 H 4.936941 0.000000 13 C 3.775067 2.683819 0.000000 14 C 2.683819 3.775067 1.427654 0.000000 15 C 4.732024 3.343155 1.482197 2.332411 0.000000 16 C 3.343155 4.732024 2.332411 1.482197 2.271723 17 O 4.518471 4.518471 2.320310 2.320310 1.383291 18 O 5.875276 3.531097 2.480738 3.539844 1.223150 19 O 3.531097 5.875276 3.539844 2.480738 3.412105 20 H 4.321681 2.785321 1.086304 2.082682 2.255200 21 H 2.785321 4.321681 2.082682 1.086304 3.179661 22 H 4.332772 2.462835 3.709147 4.175220 4.031865 23 H 2.462835 4.332772 4.175220 3.709147 4.701404 16 17 18 19 20 16 C 0.000000 17 O 1.383291 0.000000 18 O 3.412105 2.248638 0.000000 19 O 1.223150 2.248638 4.466373 0.000000 20 H 3.179661 3.190263 2.996782 4.342680 0.000000 21 H 2.255200 3.190263 4.342680 2.996782 2.211677 22 H 4.701404 4.664571 4.374758 5.534858 4.395078 23 H 4.031865 4.664571 5.534858 4.374758 5.000942 21 22 23 21 H 0.000000 22 H 5.000942 0.000000 23 H 4.395078 2.573933 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466840 -1.493402 0.736294 2 6 0 -0.249846 -1.445474 1.374597 3 6 0 -0.249846 -1.445474 -1.374597 4 6 0 -1.466840 -1.493402 -0.736294 5 6 0 0.892485 -2.274965 0.770590 6 1 0 1.843877 -1.987526 1.214230 7 1 0 0.711188 -3.308606 1.076507 8 6 0 0.892485 -2.274965 -0.770590 9 1 0 1.843877 -1.987526 -1.214230 10 1 0 0.711188 -3.308606 -1.076507 11 1 0 -0.247580 -1.369578 -2.468470 12 1 0 -0.247580 -1.369578 2.468470 13 6 0 0.744101 0.402619 0.713827 14 6 0 0.744101 0.402619 -0.713827 15 6 0 0.112373 1.675299 1.135861 16 6 0 0.112373 1.675299 -1.135861 17 8 0 -0.165872 2.414145 0.000000 18 8 0 -0.141884 2.152087 2.233187 19 8 0 -0.141884 2.152087 -2.233187 20 1 0 1.703624 0.077505 1.105838 21 1 0 1.703624 0.077505 -1.105838 22 1 0 -2.406193 -1.469526 1.286967 23 1 0 -2.406193 -1.469526 -1.286967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2293813 0.7328109 0.5768970 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 793.8418925586 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 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') (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') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274987043. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.648225124 A.U. after 15 cycles Convg = 0.6452D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.005482919 -0.020743272 0.064501161 2 6 0.011285683 0.028445804 -0.009741427 3 6 0.011285683 0.028445804 0.009741427 4 6 -0.005482919 -0.020743272 -0.064501161 5 6 -0.004354670 -0.008534966 -0.006669158 6 1 0.001607365 0.003988104 0.000991510 7 1 -0.001398481 0.001309233 -0.005222263 8 6 -0.004354670 -0.008534966 0.006669158 9 1 0.001607365 0.003988104 -0.000991510 10 1 -0.001398481 0.001309233 0.005222263 11 1 0.002231878 0.001890844 -0.005621475 12 1 0.002231878 0.001890844 0.005621475 13 6 -0.011265719 0.004038028 0.011695828 14 6 -0.011265719 0.004038028 -0.011695828 15 6 0.017952206 -0.009214039 -0.039279788 16 6 0.017952206 -0.009214039 0.039279788 17 8 -0.003823743 -0.012149100 0.000000000 18 8 -0.017597739 0.012690352 0.026367332 19 8 -0.017597739 0.012690352 -0.026367332 20 1 0.002861885 -0.008382030 -0.017298760 21 1 0.002861885 -0.008382030 0.017298760 22 1 0.006072383 0.000586491 0.002189258 23 1 0.006072383 0.000586491 -0.002189258 ------------------------------------------------------------------- Cartesian Forces: Max 0.064501161 RMS 0.016833287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.052319649 RMS 0.006451903 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.63D-02 DEPred=-3.81D-02 R= 4.29D-01 Trust test= 4.29D-01 RLast= 7.35D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00040 0.00222 0.00639 0.00803 0.00922 Eigenvalues --- 0.01073 0.01133 0.01182 0.01274 0.01389 Eigenvalues --- 0.01396 0.01624 0.01763 0.01842 0.02170 Eigenvalues --- 0.02187 0.02469 0.02503 0.02659 0.02784 Eigenvalues --- 0.03119 0.03226 0.03670 0.03896 0.04075 Eigenvalues --- 0.04279 0.04375 0.05415 0.05819 0.05845 Eigenvalues --- 0.07246 0.08934 0.08943 0.09801 0.09929 Eigenvalues --- 0.10300 0.11172 0.11946 0.12761 0.13601 Eigenvalues --- 0.14761 0.20816 0.21875 0.23252 0.25606 Eigenvalues --- 0.26486 0.26841 0.28360 0.28644 0.28986 Eigenvalues --- 0.29025 0.31549 0.33458 0.34829 0.37410 Eigenvalues --- 0.40164 0.40181 0.42277 0.57574 0.66542 Eigenvalues --- 0.673581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.60592118D-02 EMin= 3.98489447D-04 Quartic linear search produced a step of -0.23605. Iteration 1 RMS(Cart)= 0.05398375 RMS(Int)= 0.00222209 Iteration 2 RMS(Cart)= 0.00216918 RMS(Int)= 0.00052949 Iteration 3 RMS(Cart)= 0.00000623 RMS(Int)= 0.00052946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052946 Iteration 1 RMS(Cart)= 0.00006672 RMS(Int)= 0.00002638 Iteration 2 RMS(Cart)= 0.00001866 RMS(Int)= 0.00002891 Iteration 3 RMS(Cart)= 0.00000522 RMS(Int)= 0.00003042 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00003089 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00003103 ClnCor: largest displacement from symmetrization is 5.38D-07 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59849 0.02415 0.01753 0.08642 0.10399 2.70248 R2 2.78279 -0.05232 -0.07463 -0.05882 -0.13338 2.64941 R3 2.05815 -0.00220 -0.00160 -0.00172 -0.00331 2.05484 R4 2.90170 -0.00505 -0.00977 -0.01464 -0.02408 2.87762 R5 2.07210 -0.00547 -0.00807 -0.00975 -0.01782 2.05427 R6 4.15740 -0.01422 0.00000 0.00000 0.00000 4.15740 R7 2.59849 0.02415 0.01753 0.08642 0.10399 2.70248 R8 2.90170 -0.00505 -0.00977 -0.01464 -0.02408 2.87762 R9 2.07210 -0.00547 -0.00807 -0.00975 -0.01782 2.05427 R10 4.15740 -0.01422 0.00000 0.00000 0.00000 4.15740 R11 2.05815 -0.00220 -0.00160 -0.00172 -0.00331 2.05484 R12 2.05675 0.00352 0.00110 0.01279 0.01389 2.07065 R13 2.06566 0.00276 0.00262 0.00765 0.01027 2.07593 R14 2.91241 0.00853 0.02422 0.04614 0.07008 2.98249 R15 4.74485 0.00169 -0.03026 0.16996 0.13871 4.88357 R16 2.05675 0.00352 0.00110 0.01279 0.01389 2.07065 R17 2.06566 0.00276 0.00262 0.00765 0.01027 2.07593 R18 4.74485 0.00169 -0.03026 0.16996 0.13871 4.88357 R19 2.69788 0.00143 -0.00612 0.01647 0.01111 2.70899 R20 2.80095 0.00123 -0.00184 0.01345 0.01177 2.81272 R21 2.05282 0.00009 0.00059 -0.00715 -0.00610 2.04672 R22 2.80095 0.00123 -0.00184 0.01345 0.01177 2.81272 R23 2.05282 0.00009 0.00059 -0.00715 -0.00610 2.04672 R24 2.61404 0.00825 0.00493 0.05626 0.06074 2.67478 R25 2.31142 -0.03324 -0.00048 -0.06549 -0.06597 2.24545 R26 2.61404 0.00825 0.00493 0.05626 0.06074 2.67478 R27 2.31142 -0.03324 -0.00048 -0.06549 -0.06597 2.24545 A1 2.05353 0.00328 0.00823 0.00278 0.01101 2.06453 A2 2.12689 -0.00074 -0.00736 -0.02392 -0.03142 2.09547 A3 2.10088 -0.00268 -0.00048 0.01854 0.01787 2.11875 A4 2.04541 0.00099 -0.00609 0.00929 0.00308 2.04849 A5 2.05706 0.00180 0.00831 -0.01306 -0.00516 2.05190 A6 1.86473 -0.00461 0.01203 -0.05498 -0.04298 1.82174 A7 2.01337 -0.00136 -0.01192 0.03584 0.02418 2.03755 A8 1.57034 0.00461 -0.00740 0.04135 0.03448 1.60482 A9 1.81373 -0.00218 0.00641 -0.02982 -0.02406 1.78967 A10 2.04541 0.00099 -0.00609 0.00929 0.00308 2.04849 A11 2.05706 0.00180 0.00831 -0.01306 -0.00516 2.05190 A12 1.86473 -0.00461 0.01203 -0.05498 -0.04298 1.82174 A13 2.01337 -0.00136 -0.01192 0.03584 0.02418 2.03755 A14 1.57034 0.00461 -0.00740 0.04135 0.03448 1.60482 A15 1.81373 -0.00218 0.00641 -0.02982 -0.02406 1.78967 A16 2.05353 0.00328 0.00823 0.00278 0.01101 2.06453 A17 2.10088 -0.00268 -0.00048 0.01854 0.01787 2.11875 A18 2.12689 -0.00074 -0.00736 -0.02392 -0.03142 2.09547 A19 1.92548 -0.00004 0.00577 -0.00486 0.00041 1.92589 A20 1.85183 0.00239 -0.00503 0.01330 0.00815 1.85998 A21 1.97508 -0.00363 -0.00686 -0.00008 -0.00669 1.96839 A22 1.24684 -0.00398 0.01452 -0.05254 -0.03843 1.20842 A23 1.85525 -0.00149 0.00189 -0.00471 -0.00248 1.85277 A24 1.99063 0.00141 0.00426 -0.02133 -0.01729 1.97334 A25 0.94684 0.00147 -0.00173 0.01140 0.01034 0.95718 A26 1.85445 0.00168 -0.00073 0.02137 0.02082 1.87527 A27 2.69556 -0.00189 0.00736 -0.02984 -0.02289 2.67267 A28 1.70472 0.00107 -0.00822 0.01820 0.00973 1.71444 A29 1.97508 -0.00363 -0.00686 -0.00008 -0.00669 1.96839 A30 1.92548 -0.00004 0.00577 -0.00486 0.00041 1.92589 A31 1.85183 0.00239 -0.00503 0.01330 0.00815 1.85998 A32 1.24684 -0.00398 0.01452 -0.05254 -0.03843 1.20842 A33 1.99063 0.00141 0.00426 -0.02133 -0.01729 1.97334 A34 1.85445 0.00168 -0.00073 0.02137 0.02082 1.87527 A35 1.70472 0.00107 -0.00822 0.01820 0.00973 1.71444 A36 1.85525 -0.00149 0.00189 -0.00471 -0.00248 1.85277 A37 0.94684 0.00147 -0.00173 0.01140 0.01034 0.95718 A38 2.69556 -0.00189 0.00736 -0.02984 -0.02289 2.67267 A39 1.87586 -0.00097 -0.00172 0.00223 0.00058 1.87643 A40 2.02998 -0.00363 0.01011 -0.07871 -0.06891 1.96107 A41 1.61007 0.00089 0.00642 -0.00478 0.00147 1.61154 A42 1.85953 0.00182 0.00197 0.01514 0.01671 1.87624 A43 1.93999 0.00457 -0.01381 0.06565 0.05148 1.99148 A44 2.13022 -0.00278 -0.00376 -0.00187 -0.00791 2.12231 A45 1.87586 -0.00097 -0.00172 0.00223 0.00058 1.87643 A46 2.02998 -0.00363 0.01011 -0.07871 -0.06891 1.96107 A47 1.61007 0.00089 0.00642 -0.00478 0.00147 1.61154 A48 1.85953 0.00182 0.00197 0.01514 0.01671 1.87624 A49 1.93999 0.00457 -0.01381 0.06565 0.05148 1.99148 A50 2.13022 -0.00278 -0.00376 -0.00187 -0.00791 2.12231 A51 1.88656 -0.00114 -0.00193 -0.01562 -0.01717 1.86939 A52 2.31685 -0.00841 -0.00991 -0.01621 -0.02630 2.29055 A53 2.07904 0.00967 0.01000 0.03437 0.04417 2.12321 A54 1.88656 -0.00114 -0.00193 -0.01562 -0.01717 1.86939 A55 2.31685 -0.00841 -0.00991 -0.01621 -0.02630 2.29055 A56 2.07904 0.00967 0.01000 0.03437 0.04417 2.12321 A57 1.92678 -0.00109 -0.00315 0.00874 0.00522 1.93200 A58 1.51764 -0.00269 0.00223 -0.03276 -0.02997 1.48767 A59 1.51764 -0.00269 0.00223 -0.03276 -0.02997 1.48767 D1 -0.69421 -0.00050 -0.00946 0.01717 0.00817 -0.68604 D2 3.06337 -0.00238 0.01001 -0.04798 -0.03769 3.02568 D3 1.03220 0.00274 -0.01411 0.03873 0.02567 1.05787 D4 2.51319 0.00217 -0.01955 0.06183 0.04199 2.55517 D5 -0.01242 0.00030 -0.00008 -0.00333 -0.00387 -0.01629 D6 -2.04359 0.00542 -0.02420 0.08339 0.05949 -1.98411 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.07682 0.00256 -0.00984 0.04563 0.03623 -3.04058 D9 3.07682 -0.00256 0.00984 -0.04563 -0.03623 3.04058 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.91805 -0.00320 0.00785 -0.05065 -0.04279 2.87526 D12 -1.36266 -0.00367 0.01009 -0.05136 -0.04107 -1.40373 D13 0.66411 -0.00209 0.00286 -0.01731 -0.01433 0.64978 D14 2.24444 -0.00136 0.00162 -0.01890 -0.01703 2.22741 D15 -0.82428 -0.00029 -0.00324 -0.00395 -0.00748 -0.83177 D16 1.17819 -0.00076 -0.00100 -0.00466 -0.00576 1.17242 D17 -3.07823 0.00082 -0.00823 0.02939 0.02098 -3.05725 D18 -1.49790 0.00155 -0.00946 0.02780 0.01828 -1.47962 D19 1.01573 -0.00063 -0.00086 -0.01218 -0.01324 1.00249 D20 3.01820 -0.00110 0.00139 -0.01289 -0.01152 3.00668 D21 -1.23821 0.00048 -0.00585 0.02115 0.01522 -1.22299 D22 0.34212 0.00121 -0.00708 0.01956 0.01252 0.35464 D23 -0.92255 0.00051 0.01720 -0.02956 -0.01234 -0.93489 D24 1.15886 -0.00019 0.02513 -0.05866 -0.03279 1.12606 D25 -2.89506 -0.00450 0.02990 -0.09804 -0.06784 -2.96290 D26 1.14587 0.00239 0.00988 -0.01451 -0.00521 1.14066 D27 -3.05591 0.00169 0.01781 -0.04361 -0.02565 -3.08157 D28 -0.82665 -0.00262 0.02258 -0.08299 -0.06070 -0.88735 D29 -3.10969 0.00198 -0.00394 0.03045 0.02592 -3.08377 D30 -1.02828 0.00129 0.00400 0.00136 0.00547 -1.02281 D31 1.20098 -0.00302 0.00877 -0.03803 -0.02958 1.17141 D32 0.69421 0.00050 0.00946 -0.01717 -0.00817 0.68604 D33 -2.51319 -0.00217 0.01955 -0.06183 -0.04199 -2.55517 D34 -3.06337 0.00238 -0.01001 0.04798 0.03769 -3.02568 D35 0.01242 -0.00030 0.00008 0.00333 0.00387 0.01629 D36 -1.03220 -0.00274 0.01411 -0.03873 -0.02567 -1.05787 D37 2.04359 -0.00542 0.02420 -0.08339 -0.05949 1.98411 D38 -0.66411 0.00209 -0.00286 0.01731 0.01433 -0.64978 D39 -2.91805 0.00320 -0.00785 0.05065 0.04279 -2.87526 D40 1.36266 0.00367 -0.01009 0.05136 0.04107 1.40373 D41 -2.24444 0.00136 -0.00162 0.01890 0.01703 -2.22741 D42 3.07823 -0.00082 0.00823 -0.02939 -0.02098 3.05725 D43 0.82428 0.00029 0.00324 0.00395 0.00748 0.83177 D44 -1.17819 0.00076 0.00100 0.00466 0.00576 -1.17242 D45 1.49790 -0.00155 0.00946 -0.02780 -0.01828 1.47962 D46 1.23821 -0.00048 0.00585 -0.02115 -0.01522 1.22299 D47 -1.01573 0.00063 0.00086 0.01218 0.01324 -1.00249 D48 -3.01820 0.00110 -0.00139 0.01289 0.01152 -3.00668 D49 -0.34212 -0.00121 0.00708 -0.01956 -0.01252 -0.35464 D50 0.92255 -0.00051 -0.01720 0.02956 0.01234 0.93489 D51 -1.15886 0.00019 -0.02513 0.05866 0.03279 -1.12606 D52 2.89506 0.00450 -0.02990 0.09804 0.06784 2.96290 D53 -1.14587 -0.00239 -0.00988 0.01451 0.00521 -1.14066 D54 3.05591 -0.00169 -0.01781 0.04361 0.02565 3.08157 D55 0.82665 0.00262 -0.02258 0.08299 0.06070 0.88735 D56 3.10969 -0.00198 0.00394 -0.03045 -0.02592 3.08377 D57 1.02828 -0.00129 -0.00400 -0.00136 -0.00547 1.02281 D58 -1.20098 0.00302 -0.00877 0.03803 0.02958 -1.17141 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.22013 -0.00204 0.00568 -0.02557 -0.01992 2.20022 D61 -2.02522 -0.00200 0.00993 -0.02928 -0.01927 -2.04449 D62 1.27478 -0.00393 0.01241 -0.04975 -0.03791 1.23687 D63 -2.22013 0.00204 -0.00568 0.02557 0.01992 -2.20022 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.03783 0.00004 0.00425 -0.00372 0.00064 2.03848 D66 -0.94535 -0.00189 0.00673 -0.02419 -0.01799 -0.96334 D67 2.02522 0.00200 -0.00993 0.02928 0.01927 2.04449 D68 -2.03783 -0.00004 -0.00425 0.00372 -0.00064 -2.03848 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -2.98319 -0.00193 0.00248 -0.02047 -0.01863 -3.00182 D71 -1.27478 0.00393 -0.01241 0.04975 0.03791 -1.23687 D72 0.94535 0.00189 -0.00673 0.02419 0.01799 0.96334 D73 2.98319 0.00193 -0.00248 0.02047 0.01863 3.00182 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.74829 -0.00007 0.01835 -0.05588 -0.03752 -0.78581 D76 -3.08492 -0.00356 0.02545 -0.10390 -0.07811 3.12015 D77 -2.29506 0.00193 0.00091 0.01168 0.01203 -2.28303 D78 1.20523 -0.00427 0.01358 -0.06209 -0.04815 1.15708 D79 0.74829 0.00007 -0.01835 0.05588 0.03752 0.78581 D80 -1.20523 0.00427 -0.01358 0.06209 0.04815 -1.15708 D81 3.08492 0.00356 -0.02545 0.10390 0.07811 -3.12015 D82 2.29506 -0.00193 -0.00091 -0.01168 -0.01203 2.28303 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 2.18740 -0.00384 0.01242 -0.08424 -0.07236 2.11505 D85 -1.73755 -0.00234 -0.00132 -0.02079 -0.02233 -1.75988 D86 -2.18740 0.00384 -0.01242 0.08424 0.07236 -2.11505 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.35823 0.00151 -0.01374 0.06345 0.05003 2.40826 D89 1.73755 0.00234 0.00132 0.02079 0.02233 1.75988 D90 -2.35823 -0.00151 0.01374 -0.06345 -0.05003 -2.40826 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -2.15055 0.00353 -0.01738 0.07554 0.05871 -2.09185 D93 1.03382 -0.00029 0.00585 0.00039 0.00727 1.04109 D94 -0.06032 0.00137 -0.01144 0.04041 0.02955 -0.03078 D95 3.12405 -0.00246 0.01180 -0.03474 -0.02189 3.10216 D96 2.19220 0.00756 -0.03249 0.15166 0.11862 2.31083 D97 -0.90661 0.00373 -0.00925 0.07651 0.06719 -0.83942 D98 0.46736 0.00023 -0.00961 0.01883 0.00863 0.47599 D99 -1.44770 0.00009 -0.00779 0.00658 -0.00271 -1.45041 D100 2.61806 -0.00494 0.00648 -0.08532 -0.07958 2.53848 D101 2.15055 -0.00353 0.01738 -0.07554 -0.05871 2.09185 D102 -1.03382 0.00029 -0.00585 -0.00039 -0.00727 -1.04109 D103 0.06032 -0.00137 0.01144 -0.04041 -0.02955 0.03078 D104 -3.12405 0.00246 -0.01180 0.03474 0.02189 -3.10216 D105 -2.19220 -0.00756 0.03249 -0.15166 -0.11862 -2.31083 D106 0.90661 -0.00373 0.00925 -0.07651 -0.06719 0.83942 D107 -0.46736 -0.00023 0.00961 -0.01883 -0.00863 -0.47599 D108 1.44770 -0.00009 0.00779 -0.00658 0.00271 1.45041 D109 -2.61806 0.00494 -0.00648 0.08532 0.07958 -2.53848 D110 0.10143 -0.00244 0.01883 -0.06791 -0.04980 0.05164 D111 -3.07612 0.00030 -0.00248 -0.00599 -0.00619 -3.08231 D112 -0.10143 0.00244 -0.01883 0.06791 0.04980 -0.05164 D113 3.07612 -0.00030 0.00248 0.00599 0.00619 3.08231 Item Value Threshold Converged? Maximum Force 0.050965 0.000450 NO RMS Force 0.006262 0.000300 NO Maximum Displacement 0.277909 0.001800 NO RMS Displacement 0.054555 0.001200 NO Predicted change in Energy=-2.147386D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571449 -1.258110 -0.701003 2 6 0 -1.410862 -0.009098 -1.378752 3 6 0 -1.410862 -0.009098 1.378752 4 6 0 -1.571449 -1.258110 0.701003 5 6 0 -2.118673 1.203412 -0.789133 6 1 0 -1.714054 2.126805 -1.218402 7 1 0 -3.165115 1.146123 -1.118463 8 6 0 -2.118673 1.203412 0.789133 9 1 0 -1.714054 2.126805 1.218402 10 1 0 -3.165115 1.146123 1.118463 11 1 0 -1.301684 -0.033895 2.460045 12 1 0 -1.301684 -0.033895 -2.460045 13 6 0 0.555372 0.722820 -0.716768 14 6 0 0.555372 0.722820 0.716768 15 6 0 1.667862 -0.158906 -1.164360 16 6 0 1.667862 -0.158906 1.164360 17 8 0 2.323606 -0.625512 0.000000 18 8 0 2.021020 -0.483751 -2.251406 19 8 0 2.021020 -0.483751 2.251406 20 1 0 0.390773 1.697665 -1.159077 21 1 0 0.390773 1.697665 1.159077 22 1 0 -1.596378 -2.185945 -1.267463 23 1 0 -1.596378 -2.185945 1.267463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430091 0.000000 3 C 2.431295 2.757504 0.000000 4 C 1.402005 2.431295 1.430091 0.000000 5 C 2.523155 1.522770 2.582809 2.929001 0.000000 6 H 3.427198 2.163266 3.376273 3.893854 1.095739 7 H 2.914511 2.116528 3.263130 3.410360 1.098535 8 C 2.929001 2.582809 1.522770 2.523155 1.578266 9 H 3.893854 3.376273 2.163266 3.427198 2.246457 10 H 3.410360 3.263130 2.116528 2.914511 2.176521 11 H 3.400544 3.840430 1.087074 2.160025 3.571493 12 H 2.160025 1.087074 3.840430 3.400544 2.233909 13 C 2.906492 2.200000 2.965296 3.233809 2.717852 14 C 3.233809 2.965296 2.200000 2.906492 3.106319 15 C 3.451969 3.089814 3.996048 3.896275 4.041603 16 C 3.896275 3.996048 3.089814 3.451969 4.473242 17 O 4.007872 4.028296 4.028296 4.007872 4.868422 18 O 3.988636 3.572763 5.018083 4.714041 4.703384 19 O 4.714041 5.018083 3.572763 3.988636 5.406335 20 H 3.577255 2.491423 3.549579 4.005848 2.584272 21 H 4.005848 3.549579 2.491423 3.577255 3.215141 22 H 1.087372 2.187570 3.431550 2.176317 3.462561 23 H 2.176317 3.431550 2.187570 1.087372 3.998765 6 7 8 9 10 6 H 0.000000 7 H 1.754224 0.000000 8 C 2.246457 2.176521 0.000000 9 H 2.436804 2.920317 1.095739 0.000000 10 H 2.920317 2.236925 1.098535 1.754224 0.000000 11 H 4.285983 4.203634 2.233909 2.525936 2.581600 12 H 2.525936 2.581600 3.571493 4.285983 4.203634 13 C 2.715346 3.765974 3.106319 3.296414 4.170045 14 C 3.296414 4.170045 2.717852 2.715346 3.765974 15 C 4.082248 5.006283 4.473242 4.726456 5.502003 16 C 4.726456 5.502003 4.041603 4.082248 5.006283 17 O 5.036114 5.875006 4.868422 5.036114 5.875006 18 O 4.672567 5.553021 5.406335 5.727595 6.395975 19 O 5.727595 6.395975 4.703384 4.672567 5.553021 20 H 2.148948 3.598636 3.215141 3.204195 4.258606 21 H 3.204195 4.258606 2.584272 2.148948 3.598636 22 H 4.314634 3.685893 3.998765 4.979276 4.388195 23 H 4.979276 4.388195 3.462561 4.314634 3.685893 11 12 13 14 15 11 H 0.000000 12 H 4.920091 0.000000 13 C 3.756783 2.657121 0.000000 14 C 2.657121 3.756783 1.433535 0.000000 15 C 4.687232 3.242319 1.488427 2.356632 0.000000 16 C 3.242319 4.687232 2.356632 1.488427 2.328719 17 O 4.420923 4.420923 2.336323 2.336323 1.415434 18 O 5.782777 3.359503 2.441117 3.523350 1.188240 19 O 3.359503 5.782777 3.523350 2.441117 3.449304 20 H 4.354396 2.748678 1.083076 2.120427 2.253407 21 H 2.748678 4.354396 2.120427 1.083076 3.236692 22 H 4.314219 2.477986 3.659810 4.126513 3.843798 23 H 2.477986 4.314219 4.126513 3.659810 4.547297 16 17 18 19 20 16 C 0.000000 17 O 1.415434 0.000000 18 O 3.449304 2.276067 0.000000 19 O 1.188240 2.276067 4.502812 0.000000 20 H 3.236692 3.236735 2.934189 4.364365 0.000000 21 H 2.253407 3.236735 4.364365 2.934189 2.318155 22 H 4.547297 4.405416 4.117181 5.325925 4.363822 23 H 3.843798 4.405416 5.325925 4.117181 4.991923 21 22 23 21 H 0.000000 22 H 4.991923 0.000000 23 H 4.363822 2.534927 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502442 -1.347719 0.701003 2 6 0 -0.244546 -1.407000 1.378752 3 6 0 -0.244546 -1.407000 -1.378752 4 6 0 -1.502442 -1.347719 -0.701003 5 6 0 0.826244 -2.315068 0.789133 6 1 0 1.805972 -2.077363 1.218402 7 1 0 0.587674 -3.335561 1.118463 8 6 0 0.826244 -2.315068 -0.789133 9 1 0 1.805972 -2.077363 -1.218402 10 1 0 0.587674 -3.335561 -1.118463 11 1 0 -0.249959 -1.295173 -2.460045 12 1 0 -0.249959 -1.295173 2.460045 13 6 0 0.818463 0.401809 0.716768 14 6 0 0.818463 0.401809 -0.716768 15 6 0 0.143851 1.650798 1.164360 16 6 0 0.143851 1.650798 -1.164360 17 8 0 -0.201485 2.377754 0.000000 18 8 0 -0.114560 2.055111 2.251406 19 8 0 -0.114560 2.055111 -2.251406 20 1 0 1.749773 0.070031 1.159077 21 1 0 1.749773 0.070031 -1.159077 22 1 0 -2.420452 -1.210758 1.267463 23 1 0 -2.420452 -1.210758 -1.267463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2091823 0.7592483 0.5919466 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.6763537453 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 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") (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') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274987043. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.666689574 A.U. after 14 cycles Convg = 0.7538D-08 -V/T = 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000739384 0.010855251 0.011999665 2 6 0.017265555 -0.002312035 0.015620044 3 6 0.017265555 -0.002312035 -0.015620044 4 6 -0.000739384 0.010855251 -0.011999665 5 6 -0.005175619 -0.003923491 0.004508715 6 1 -0.000450603 0.000149735 0.002780858 7 1 0.000615271 0.001436210 -0.000871809 8 6 -0.005175619 -0.003923491 -0.004508715 9 1 -0.000450603 0.000149735 -0.002780858 10 1 0.000615271 0.001436210 0.000871809 11 1 0.000829194 0.001647131 0.000055448 12 1 0.000829194 0.001647131 -0.000055448 13 6 -0.015460725 -0.001287457 0.009937999 14 6 -0.015460725 -0.001287457 -0.009937999 15 6 -0.006825643 0.004117569 0.024428443 16 6 -0.006825643 0.004117569 -0.024428443 17 8 -0.008238678 -0.004212722 0.000000000 18 8 0.007509286 -0.003859507 -0.017256410 19 8 0.007509286 -0.003859507 0.017256410 20 1 0.002717834 -0.004633030 -0.013045494 21 1 0.002717834 -0.004633030 0.013045494 22 1 0.003834173 -0.000084017 0.001328707 23 1 0.003834173 -0.000084017 -0.001328707 ------------------------------------------------------------------- Cartesian Forces: Max 0.024428443 RMS 0.008536396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019202710 RMS 0.003788927 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.85D-02 DEPred=-2.15D-02 R= 8.60D-01 SS= 1.41D+00 RLast= 5.49D-01 DXNew= 1.4270D+00 1.6474D+00 Trust test= 8.60D-01 RLast= 5.49D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.00224 0.00638 0.00801 0.00926 Eigenvalues --- 0.01072 0.01133 0.01173 0.01270 0.01385 Eigenvalues --- 0.01392 0.01623 0.01762 0.01842 0.02180 Eigenvalues --- 0.02196 0.02446 0.02478 0.02654 0.02775 Eigenvalues --- 0.03107 0.03297 0.03833 0.03897 0.04072 Eigenvalues --- 0.04260 0.04343 0.05438 0.05809 0.05826 Eigenvalues --- 0.07271 0.08852 0.08882 0.09876 0.10134 Eigenvalues --- 0.10246 0.11259 0.11920 0.12718 0.13461 Eigenvalues --- 0.14379 0.20881 0.23228 0.25563 0.25662 Eigenvalues --- 0.26420 0.27554 0.28357 0.28358 0.28675 Eigenvalues --- 0.29021 0.29449 0.32370 0.33351 0.37172 Eigenvalues --- 0.39681 0.40164 0.40205 0.57680 0.67358 Eigenvalues --- 0.766761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.84138328D-02 EMin= 3.50152926D-04 Quartic linear search produced a step of 0.14499. Iteration 1 RMS(Cart)= 0.09159208 RMS(Int)= 0.00530245 Iteration 2 RMS(Cart)= 0.00558854 RMS(Int)= 0.00227270 Iteration 3 RMS(Cart)= 0.00003221 RMS(Int)= 0.00227259 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00227259 Iteration 1 RMS(Cart)= 0.00007807 RMS(Int)= 0.00003047 Iteration 2 RMS(Cart)= 0.00002198 RMS(Int)= 0.00003340 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00003516 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00003572 Iteration 5 RMS(Cart)= 0.00000049 RMS(Int)= 0.00003588 ClnCor: largest displacement from symmetrization is 5.55D-07 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70248 -0.01254 0.01508 -0.06795 -0.05218 2.65030 R2 2.64941 -0.01920 -0.01934 -0.03768 -0.05557 2.59384 R3 2.05484 -0.00071 -0.00048 -0.00165 -0.00213 2.05271 R4 2.87762 -0.00215 -0.00349 -0.00265 -0.00634 2.87128 R5 2.05427 0.00010 -0.00258 0.00469 0.00210 2.05637 R6 4.15740 -0.01797 0.00000 0.00000 0.00000 4.15740 R7 2.70248 -0.01254 0.01508 -0.06795 -0.05218 2.65030 R8 2.87762 -0.00215 -0.00349 -0.00265 -0.00634 2.87128 R9 2.05427 0.00010 -0.00258 0.00469 0.00210 2.05637 R10 4.15740 -0.01797 0.00000 0.00000 0.00000 4.15740 R11 2.05484 -0.00071 -0.00048 -0.00165 -0.00213 2.05271 R12 2.07065 -0.00113 0.00201 -0.00360 -0.00159 2.06906 R13 2.07593 -0.00040 0.00149 -0.00098 0.00051 2.07644 R14 2.98249 -0.00672 0.01016 -0.05315 -0.04850 2.93399 R15 4.88357 -0.00073 0.02011 0.14507 0.16539 5.04895 R16 2.07065 -0.00113 0.00201 -0.00360 -0.00159 2.06906 R17 2.07593 -0.00040 0.00149 -0.00098 0.00051 2.07644 R18 4.88357 -0.00073 0.02011 0.14507 0.16539 5.04895 R19 2.70899 -0.00758 0.00161 -0.02389 -0.01193 2.69706 R20 2.81272 -0.00186 0.00171 -0.01590 -0.01240 2.80031 R21 2.04672 0.00213 -0.00088 -0.00124 -0.00126 2.04545 R22 2.81272 -0.00186 0.00171 -0.01590 -0.01240 2.80031 R23 2.04672 0.00213 -0.00088 -0.00124 -0.00126 2.04545 R24 2.67478 -0.00605 0.00881 -0.05795 -0.05428 2.62050 R25 2.24545 0.01907 -0.00957 0.03382 0.02426 2.26971 R26 2.67478 -0.00605 0.00881 -0.05795 -0.05428 2.62050 R27 2.24545 0.01907 -0.00957 0.03382 0.02426 2.26971 A1 2.06453 0.00204 0.00160 0.00337 0.00393 2.06846 A2 2.09547 -0.00024 -0.00456 0.01000 0.00500 2.10047 A3 2.11875 -0.00197 0.00259 -0.01850 -0.01610 2.10265 A4 2.04849 0.00024 0.00045 0.02393 0.02448 2.07297 A5 2.05190 0.00072 -0.00075 0.00562 0.00387 2.05577 A6 1.82174 -0.00345 -0.00623 -0.03112 -0.03650 1.78524 A7 2.03755 -0.00061 0.00351 -0.00063 0.00174 2.03929 A8 1.60482 0.00421 0.00500 0.00975 0.01532 1.62014 A9 1.78967 -0.00123 -0.00349 -0.02847 -0.03355 1.75612 A10 2.04849 0.00024 0.00045 0.02393 0.02448 2.07297 A11 2.05190 0.00072 -0.00075 0.00562 0.00387 2.05577 A12 1.82174 -0.00345 -0.00623 -0.03112 -0.03650 1.78524 A13 2.03755 -0.00061 0.00351 -0.00063 0.00174 2.03929 A14 1.60482 0.00421 0.00500 0.00975 0.01532 1.62014 A15 1.78967 -0.00123 -0.00349 -0.02847 -0.03355 1.75612 A16 2.06453 0.00204 0.00160 0.00337 0.00393 2.06846 A17 2.11875 -0.00197 0.00259 -0.01850 -0.01610 2.10265 A18 2.09547 -0.00024 -0.00456 0.01000 0.00500 2.10047 A19 1.92589 -0.00027 0.00006 0.00655 0.00633 1.93222 A20 1.85998 0.00295 0.00118 -0.00648 -0.00613 1.85385 A21 1.96839 -0.00245 -0.00097 -0.00581 -0.00628 1.96211 A22 1.20842 -0.00411 -0.00557 -0.02738 -0.03343 1.17498 A23 1.85277 -0.00077 -0.00036 -0.00394 -0.00342 1.84936 A24 1.97334 0.00062 -0.00251 -0.00865 -0.01142 1.96192 A25 0.95718 0.00141 0.00150 0.00261 0.00606 0.96324 A26 1.87527 0.00020 0.00302 0.01895 0.02192 1.89719 A27 2.67267 -0.00104 -0.00332 -0.03963 -0.04349 2.62918 A28 1.71444 0.00137 0.00141 0.02805 0.02912 1.74356 A29 1.96839 -0.00245 -0.00097 -0.00581 -0.00628 1.96211 A30 1.92589 -0.00027 0.00006 0.00655 0.00633 1.93222 A31 1.85998 0.00295 0.00118 -0.00648 -0.00613 1.85385 A32 1.20842 -0.00411 -0.00557 -0.02738 -0.03343 1.17498 A33 1.97334 0.00062 -0.00251 -0.00865 -0.01142 1.96192 A34 1.87527 0.00020 0.00302 0.01895 0.02192 1.89719 A35 1.71444 0.00137 0.00141 0.02805 0.02912 1.74356 A36 1.85277 -0.00077 -0.00036 -0.00394 -0.00342 1.84936 A37 0.95718 0.00141 0.00150 0.00261 0.00606 0.96324 A38 2.67267 -0.00104 -0.00332 -0.03963 -0.04349 2.62918 A39 1.87643 -0.00037 0.00008 -0.00784 -0.00942 1.86702 A40 1.96107 -0.00216 -0.00999 -0.13033 -0.14301 1.81806 A41 1.61154 0.00144 0.00021 0.02357 0.02336 1.63490 A42 1.87624 -0.00069 0.00242 -0.01505 -0.01699 1.85925 A43 1.99148 0.00325 0.00746 0.07612 0.08253 2.07400 A44 2.12231 -0.00144 -0.00115 0.03757 0.03082 2.15313 A45 1.87643 -0.00037 0.00008 -0.00784 -0.00942 1.86702 A46 1.96107 -0.00216 -0.00999 -0.13033 -0.14301 1.81806 A47 1.61154 0.00144 0.00021 0.02357 0.02336 1.63490 A48 1.87624 -0.00069 0.00242 -0.01505 -0.01699 1.85925 A49 1.99148 0.00325 0.00746 0.07612 0.08253 2.07400 A50 2.12231 -0.00144 -0.00115 0.03757 0.03082 2.15313 A51 1.86939 0.00153 -0.00249 0.02267 0.02478 1.89417 A52 2.29055 0.00000 -0.00381 -0.01906 -0.02539 2.26516 A53 2.12321 -0.00154 0.00640 -0.00371 0.00026 2.12347 A54 1.86939 0.00153 -0.00249 0.02267 0.02478 1.89417 A55 2.29055 0.00000 -0.00381 -0.01906 -0.02539 2.26516 A56 2.12321 -0.00154 0.00640 -0.00371 0.00026 2.12347 A57 1.93200 -0.00160 0.00076 -0.01242 -0.01408 1.91792 A58 1.48767 -0.00329 -0.00435 -0.05755 -0.06117 1.42650 A59 1.48767 -0.00329 -0.00435 -0.05755 -0.06117 1.42650 D1 -0.68604 -0.00119 0.00118 0.02962 0.03181 -0.65422 D2 3.02568 -0.00160 -0.00546 -0.02150 -0.02608 2.99961 D3 1.05787 0.00189 0.00372 0.03176 0.03683 1.09470 D4 2.55517 0.00076 0.00609 0.08808 0.09451 2.64968 D5 -0.01629 0.00035 -0.00056 0.03695 0.03662 0.02032 D6 -1.98411 0.00383 0.00862 0.09021 0.09952 -1.88459 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.04058 0.00186 0.00525 0.05755 0.06151 -2.97907 D9 3.04058 -0.00186 -0.00525 -0.05755 -0.06151 2.97907 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.87526 -0.00183 -0.00620 -0.04160 -0.04805 2.82721 D12 -1.40373 -0.00127 -0.00596 -0.04651 -0.05229 -1.45602 D13 0.64978 -0.00052 -0.00208 -0.03073 -0.03295 0.61683 D14 2.22741 0.00026 -0.00247 -0.00777 -0.01064 2.21677 D15 -0.83177 -0.00100 -0.00108 0.01106 0.00991 -0.82186 D16 1.17242 -0.00043 -0.00084 0.00615 0.00567 1.17809 D17 -3.05725 0.00032 0.00304 0.02193 0.02501 -3.03224 D18 -1.47962 0.00110 0.00265 0.04489 0.04731 -1.43230 D19 1.00249 -0.00026 -0.00192 -0.01612 -0.01967 0.98282 D20 3.00668 0.00031 -0.00167 -0.02103 -0.02391 2.98277 D21 -1.22299 0.00106 0.00221 -0.00525 -0.00457 -1.22756 D22 0.35464 0.00183 0.00182 0.01771 0.01773 0.37238 D23 -0.93489 0.00021 -0.00179 -0.01842 -0.02051 -0.95540 D24 1.12606 -0.00212 -0.00475 -0.11707 -0.11676 1.00930 D25 -2.96290 -0.00372 -0.00984 -0.10687 -0.11580 -3.07871 D26 1.14066 0.00114 -0.00075 0.00408 0.00293 1.14359 D27 -3.08157 -0.00118 -0.00372 -0.09456 -0.09333 3.10829 D28 -0.88735 -0.00278 -0.00880 -0.08437 -0.09237 -0.97972 D29 -3.08377 0.00145 0.00376 0.00160 0.00338 -3.08038 D30 -1.02281 -0.00087 0.00079 -0.09704 -0.09287 -1.11569 D31 1.17141 -0.00247 -0.00429 -0.08685 -0.09192 1.07949 D32 0.68604 0.00119 -0.00118 -0.02962 -0.03181 0.65422 D33 -2.55517 -0.00076 -0.00609 -0.08808 -0.09451 -2.64968 D34 -3.02568 0.00160 0.00546 0.02150 0.02608 -2.99961 D35 0.01629 -0.00035 0.00056 -0.03696 -0.03662 -0.02032 D36 -1.05787 -0.00189 -0.00372 -0.03176 -0.03683 -1.09470 D37 1.98411 -0.00383 -0.00862 -0.09021 -0.09952 1.88459 D38 -0.64978 0.00052 0.00208 0.03073 0.03295 -0.61683 D39 -2.87526 0.00183 0.00620 0.04160 0.04805 -2.82721 D40 1.40373 0.00127 0.00596 0.04651 0.05229 1.45602 D41 -2.22741 -0.00026 0.00247 0.00777 0.01064 -2.21677 D42 3.05725 -0.00032 -0.00304 -0.02193 -0.02501 3.03224 D43 0.83177 0.00100 0.00108 -0.01106 -0.00991 0.82186 D44 -1.17242 0.00043 0.00084 -0.00615 -0.00567 -1.17809 D45 1.47962 -0.00110 -0.00265 -0.04489 -0.04731 1.43230 D46 1.22299 -0.00106 -0.00221 0.00525 0.00457 1.22756 D47 -1.00249 0.00026 0.00192 0.01612 0.01967 -0.98282 D48 -3.00668 -0.00031 0.00167 0.02103 0.02391 -2.98277 D49 -0.35464 -0.00183 -0.00182 -0.01771 -0.01773 -0.37238 D50 0.93489 -0.00021 0.00179 0.01842 0.02051 0.95540 D51 -1.12606 0.00212 0.00475 0.11707 0.11676 -1.00930 D52 2.96290 0.00372 0.00984 0.10687 0.11580 3.07871 D53 -1.14066 -0.00114 0.00075 -0.00408 -0.00293 -1.14359 D54 3.08157 0.00118 0.00372 0.09456 0.09333 -3.10829 D55 0.88735 0.00278 0.00880 0.08437 0.09237 0.97972 D56 3.08377 -0.00145 -0.00376 -0.00160 -0.00338 3.08038 D57 1.02281 0.00087 -0.00079 0.09704 0.09287 1.11569 D58 -1.17141 0.00247 0.00429 0.08685 0.09192 -1.07949 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.20022 -0.00189 -0.00289 -0.00307 -0.00588 2.19434 D61 -2.04449 -0.00236 -0.00279 -0.00075 -0.00276 -2.04725 D62 1.23687 -0.00393 -0.00550 -0.01868 -0.02513 1.21174 D63 -2.20022 0.00189 0.00289 0.00307 0.00588 -2.19434 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.03848 -0.00047 0.00009 0.00231 0.00312 2.04160 D66 -0.96334 -0.00204 -0.00261 -0.01562 -0.01926 -0.98260 D67 2.04449 0.00236 0.00279 0.00076 0.00276 2.04725 D68 -2.03848 0.00047 -0.00009 -0.00231 -0.00312 -2.04160 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -3.00182 -0.00158 -0.00270 -0.01793 -0.02238 -3.02419 D71 -1.23687 0.00393 0.00550 0.01868 0.02513 -1.21174 D72 0.96334 0.00204 0.00261 0.01562 0.01926 0.98260 D73 3.00182 0.00158 0.00270 0.01793 0.02238 3.02419 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.78581 0.00028 -0.00544 -0.05293 -0.05674 -0.84255 D76 3.12015 -0.00324 -0.01133 -0.09988 -0.10949 3.01067 D77 -2.28303 0.00126 0.00174 -0.00407 -0.00455 -2.28757 D78 1.15708 -0.00285 -0.00698 -0.06918 -0.07480 1.08229 D79 0.78581 -0.00028 0.00544 0.05293 0.05674 0.84255 D80 -1.15708 0.00285 0.00698 0.06918 0.07480 -1.08229 D81 -3.12015 0.00324 0.01133 0.09988 0.10949 -3.01067 D82 2.28303 -0.00126 -0.00174 0.00407 0.00455 2.28757 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 2.11505 -0.00316 -0.01049 -0.16771 -0.17867 1.93637 D85 -1.75988 -0.00281 -0.00324 -0.05447 -0.05788 -1.81776 D86 -2.11505 0.00316 0.01049 0.16771 0.17867 -1.93637 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.40826 0.00035 0.00725 0.11324 0.12080 2.52906 D89 1.75988 0.00281 0.00324 0.05447 0.05788 1.81776 D90 -2.40826 -0.00035 -0.00725 -0.11324 -0.12080 -2.52906 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -2.09185 0.00301 0.00851 0.12255 0.12459 -1.96726 D93 1.04109 0.00164 0.00105 0.10766 0.10324 1.14433 D94 -0.03078 0.00087 0.00428 0.02819 0.03380 0.00302 D95 3.10216 -0.00050 -0.00317 0.01330 0.01245 3.11461 D96 2.31083 0.00368 0.01720 0.16887 0.18644 2.49726 D97 -0.83942 0.00230 0.00974 0.15398 0.16509 -0.67433 D98 0.47599 0.00093 0.00125 0.02194 0.02077 0.49676 D99 -1.45041 -0.00004 -0.00039 0.00311 -0.00181 -1.45222 D100 2.53848 -0.00124 -0.01154 -0.10764 -0.12833 2.41015 D101 2.09185 -0.00301 -0.00851 -0.12255 -0.12459 1.96726 D102 -1.04109 -0.00164 -0.00105 -0.10766 -0.10324 -1.14433 D103 0.03078 -0.00087 -0.00428 -0.02819 -0.03380 -0.00302 D104 -3.10216 0.00050 0.00317 -0.01330 -0.01245 -3.11461 D105 -2.31083 -0.00368 -0.01720 -0.16887 -0.18644 -2.49726 D106 0.83942 -0.00230 -0.00974 -0.15398 -0.16509 0.67433 D107 -0.47599 -0.00093 -0.00125 -0.02194 -0.02077 -0.49676 D108 1.45041 0.00004 0.00039 -0.00311 0.00181 1.45222 D109 -2.53848 0.00124 0.01154 0.10764 0.12833 -2.41015 D110 0.05164 -0.00151 -0.00722 -0.04755 -0.05668 -0.00504 D111 -3.08231 -0.00031 -0.00090 -0.03429 -0.03723 -3.11955 D112 -0.05164 0.00151 0.00722 0.04755 0.05668 0.00504 D113 3.08231 0.00031 0.00090 0.03429 0.03723 3.11955 Item Value Threshold Converged? Maximum Force 0.019074 0.000450 NO RMS Force 0.003155 0.000300 NO Maximum Displacement 0.495586 0.001800 NO RMS Displacement 0.092396 0.001200 NO Predicted change in Energy=-1.536233D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442220 -1.212108 -0.686300 2 6 0 -1.384569 0.018901 -1.355808 3 6 0 -1.384569 0.018901 1.355808 4 6 0 -1.442220 -1.212108 0.686300 5 6 0 -2.140489 1.202697 -0.776300 6 1 0 -1.766007 2.143090 -1.193708 7 1 0 -3.176899 1.107254 -1.128607 8 6 0 -2.140489 1.202697 0.776300 9 1 0 -1.766007 2.143090 1.193708 10 1 0 -3.176899 1.107254 1.128607 11 1 0 -1.248916 0.003351 2.435394 12 1 0 -1.248916 0.003351 -2.435394 13 6 0 0.565136 0.810248 -0.713610 14 6 0 0.565136 0.810248 0.713610 15 6 0 1.534685 -0.228112 -1.135153 16 6 0 1.534685 -0.228112 1.135153 17 8 0 2.075357 -0.812975 0.000000 18 8 0 1.840213 -0.591811 -2.238312 19 8 0 1.840213 -0.591811 2.238312 20 1 0 0.434128 1.749387 -1.235589 21 1 0 0.434128 1.749387 1.235589 22 1 0 -1.334125 -2.142047 -1.237170 23 1 0 -1.334125 -2.142047 1.237170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402480 0.000000 3 C 2.385144 2.711616 0.000000 4 C 1.372599 2.385144 1.402480 0.000000 5 C 2.515346 1.519413 2.553169 2.908275 0.000000 6 H 3.408762 2.164243 3.340316 3.859614 1.094899 7 H 2.929878 2.109165 3.251042 3.417958 1.098806 8 C 2.908275 2.553169 1.519413 2.515346 1.552600 9 H 3.859614 3.340316 2.164243 3.408762 2.214838 10 H 3.417958 3.251042 2.109165 2.929878 2.170697 11 H 3.355544 3.793660 1.088186 2.138700 3.542360 12 H 2.138700 1.088186 3.793660 3.355544 2.232919 13 C 2.849588 2.199999 2.951283 3.174768 2.734657 14 C 3.174768 2.951283 2.199999 2.849588 3.113560 15 C 3.167283 2.937984 3.845510 3.626003 3.960163 16 C 3.626003 3.845510 2.937984 3.167283 4.382667 17 O 3.606059 3.808060 3.808060 3.606059 4.736975 18 O 3.683460 3.398677 4.867226 4.439875 4.604751 19 O 4.439875 4.867226 3.398677 3.683460 5.306047 20 H 3.548641 2.513303 3.607988 3.998098 2.671791 21 H 3.998098 3.607988 2.513303 3.548641 3.312887 22 H 1.086245 2.164790 3.375763 2.139207 3.471302 23 H 2.139207 3.375763 2.164790 1.086245 3.986427 6 7 8 9 10 6 H 0.000000 7 H 1.751516 0.000000 8 C 2.214838 2.170697 0.000000 9 H 2.387417 2.908044 1.094899 0.000000 10 H 2.908044 2.257214 1.098806 1.751516 0.000000 11 H 4.244555 4.199741 2.232919 2.527380 2.577482 12 H 2.527380 2.577482 3.542360 4.244555 4.199741 13 C 2.727855 3.776673 3.113560 3.293715 4.181483 14 C 3.293715 4.181483 2.734657 2.727855 3.776673 15 C 4.064554 4.897169 4.382667 4.684097 5.395075 16 C 4.684097 5.395075 3.960163 4.064554 4.897169 17 O 4.991928 5.705017 4.736975 4.991928 5.705017 18 O 4.644966 5.411994 5.306047 5.680077 6.276494 19 O 5.680077 6.276494 4.604751 4.644966 5.411994 20 H 2.235475 3.669236 3.312887 3.301073 4.363630 21 H 3.301073 4.363630 2.671791 2.235475 3.669236 22 H 4.307065 3.737052 3.986427 4.945512 4.421614 23 H 4.945512 4.421614 3.471302 4.307065 3.737052 11 12 13 14 15 11 H 0.000000 12 H 4.870788 0.000000 13 C 3.722646 2.628004 0.000000 14 C 2.628004 3.722646 1.427220 0.000000 15 C 4.533300 3.081012 1.481862 2.331554 0.000000 16 C 3.081012 4.533300 2.331554 1.481862 2.270305 17 O 4.200991 4.200991 2.329133 2.329133 1.386709 18 O 5.633867 3.152107 2.432346 3.507910 1.201076 19 O 3.152107 5.633867 3.507910 2.432346 3.406741 20 H 4.399704 2.705699 1.082408 2.167607 2.265351 21 H 2.705699 4.399704 2.167607 1.082408 3.277521 22 H 4.254141 2.458808 3.549275 4.016065 3.450162 23 H 2.458808 4.254141 4.016065 3.549275 4.185825 16 17 18 19 20 16 C 0.000000 17 O 1.386709 0.000000 18 O 3.406741 2.261470 0.000000 19 O 1.201076 2.261470 4.476623 0.000000 20 H 3.277521 3.284206 2.909251 4.418854 0.000000 21 H 2.265351 3.284206 4.418854 2.909251 2.471178 22 H 4.185825 3.862847 3.671776 4.955666 4.274339 23 H 3.450162 3.862847 4.955666 3.671776 4.938067 21 22 23 21 H 0.000000 22 H 4.938067 0.000000 23 H 4.274339 2.474340 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488638 -1.084252 0.686300 2 6 0 -0.280855 -1.329138 1.355808 3 6 0 -0.280855 -1.329138 -1.355808 4 6 0 -1.488638 -1.084252 -0.686300 5 6 0 0.682354 -2.351398 0.776300 6 1 0 1.685745 -2.218046 1.193708 7 1 0 0.336563 -3.333072 1.128607 8 6 0 0.682354 -2.351398 -0.776300 9 1 0 1.685745 -2.218046 -1.193708 10 1 0 0.336563 -3.333072 -1.128607 11 1 0 -0.262788 -1.193796 -2.435394 12 1 0 -0.262788 -1.193796 2.435394 13 6 0 0.962903 0.368108 0.713610 14 6 0 0.962903 0.368108 -0.713610 15 6 0 0.192920 1.561986 1.135153 16 6 0 0.192920 1.561986 -1.135153 17 8 0 -0.242104 2.229177 0.000000 18 8 0 -0.085100 1.947121 2.238312 19 8 0 -0.085100 1.947121 -2.238312 20 1 0 1.841565 0.011599 1.235589 21 1 0 1.841565 0.011599 -1.235589 22 1 0 -2.363976 -0.752208 1.237170 23 1 0 -2.363976 -0.752208 -1.237170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2281209 0.8208194 0.6333753 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.7775803396 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 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") (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") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986459. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678101763 A.U. after 14 cycles Convg = 0.9964D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002201596 -0.003721261 -0.010712269 2 6 0.015275613 0.010418162 -0.000077642 3 6 0.015275613 0.010418162 0.000077642 4 6 -0.002201596 -0.003721261 0.010712269 5 6 -0.005261778 -0.003436736 -0.003801988 6 1 -0.000007292 -0.000107793 0.000959312 7 1 0.000068539 0.001578381 -0.000041248 8 6 -0.005261778 -0.003436736 0.003801988 9 1 -0.000007292 -0.000107793 -0.000959312 10 1 0.000068539 0.001578381 0.000041248 11 1 -0.000098772 0.001729937 -0.000435000 12 1 -0.000098772 0.001729937 0.000435000 13 6 -0.011037480 -0.002719657 0.015264216 14 6 -0.011037480 -0.002719657 -0.015264216 15 6 -0.003568897 0.004823405 -0.011743882 16 6 -0.003568897 0.004823405 0.011743882 17 8 -0.002099808 -0.007405153 0.000000000 18 8 0.003471756 -0.000391004 -0.002009108 19 8 0.003471756 -0.000391004 0.002009108 20 1 0.002286304 -0.004534374 -0.008868832 21 1 0.002286304 -0.004534374 0.008868832 22 1 0.002123506 0.000063518 -0.000700050 23 1 0.002123506 0.000063518 0.000700050 ------------------------------------------------------------------- Cartesian Forces: Max 0.015275613 RMS 0.005964538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010770070 RMS 0.002112728 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.14D-02 DEPred=-1.54D-02 R= 7.43D-01 SS= 1.41D+00 RLast= 8.50D-01 DXNew= 2.4000D+00 2.5515D+00 Trust test= 7.43D-01 RLast= 8.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.00225 0.00639 0.00795 0.00867 Eigenvalues --- 0.01068 0.01094 0.01131 0.01227 0.01317 Eigenvalues --- 0.01384 0.01586 0.01616 0.01831 0.01983 Eigenvalues --- 0.02161 0.02306 0.02428 0.02633 0.02717 Eigenvalues --- 0.03079 0.03224 0.03760 0.03886 0.04029 Eigenvalues --- 0.04214 0.04286 0.05321 0.05721 0.05788 Eigenvalues --- 0.07282 0.08675 0.08729 0.09727 0.10163 Eigenvalues --- 0.10179 0.11868 0.11976 0.12647 0.13379 Eigenvalues --- 0.14359 0.20806 0.23199 0.25486 0.25884 Eigenvalues --- 0.26270 0.27567 0.28352 0.28644 0.29006 Eigenvalues --- 0.29248 0.31123 0.32149 0.33098 0.36516 Eigenvalues --- 0.39094 0.40163 0.40188 0.57639 0.67358 Eigenvalues --- 0.680911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.49299237D-03 EMin= 1.12487353D-03 Quartic linear search produced a step of 0.22171. Iteration 1 RMS(Cart)= 0.04330888 RMS(Int)= 0.00195746 Iteration 2 RMS(Cart)= 0.00174225 RMS(Int)= 0.00089195 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00089194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089194 Iteration 1 RMS(Cart)= 0.00006157 RMS(Int)= 0.00002435 Iteration 2 RMS(Cart)= 0.00001753 RMS(Int)= 0.00002671 Iteration 3 RMS(Cart)= 0.00000499 RMS(Int)= 0.00002814 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00002860 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00002873 ClnCor: largest displacement from symmetrization is 6.41D-07 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65030 0.00291 -0.01157 -0.00006 -0.01166 2.63864 R2 2.59384 0.01077 -0.01232 0.02628 0.01388 2.60772 R3 2.05271 0.00051 -0.00047 0.00117 0.00070 2.05340 R4 2.87128 0.00053 -0.00141 -0.00101 -0.00183 2.86944 R5 2.05637 -0.00047 0.00047 0.00291 0.00337 2.05975 R6 4.15740 -0.01030 0.00000 0.00000 0.00000 4.15740 R7 2.65030 0.00291 -0.01157 -0.00006 -0.01166 2.63864 R8 2.87128 0.00053 -0.00141 -0.00101 -0.00183 2.86944 R9 2.05637 -0.00047 0.00047 0.00291 0.00337 2.05975 R10 4.15740 -0.01030 0.00000 0.00000 0.00000 4.15740 R11 2.05271 0.00051 -0.00047 0.00117 0.00070 2.05340 R12 2.06906 -0.00046 -0.00035 -0.00143 -0.00178 2.06728 R13 2.07644 -0.00019 0.00011 -0.00429 -0.00418 2.07227 R14 2.93399 0.00411 -0.01075 0.03532 0.02329 2.95727 R15 5.04895 -0.00077 0.03667 0.10946 0.14497 5.19393 R16 2.06906 -0.00046 -0.00035 -0.00143 -0.00178 2.06728 R17 2.07644 -0.00019 0.00011 -0.00429 -0.00418 2.07227 R18 5.04895 -0.00077 0.03667 0.10946 0.14497 5.19393 R19 2.69706 -0.00032 -0.00265 -0.04845 -0.04917 2.64789 R20 2.80031 0.00073 -0.00275 -0.00734 -0.00992 2.79040 R21 2.04545 0.00113 -0.00028 0.00470 0.00540 2.05085 R22 2.80031 0.00073 -0.00275 -0.00734 -0.00992 2.79040 R23 2.04545 0.00113 -0.00028 0.00470 0.00540 2.05085 R24 2.62050 0.00666 -0.01204 0.05087 0.03837 2.65887 R25 2.26971 0.00285 0.00538 0.01350 0.01888 2.28858 R26 2.62050 0.00666 -0.01204 0.05087 0.03837 2.65887 R27 2.26971 0.00285 0.00538 0.01350 0.01888 2.28858 A1 2.06846 -0.00144 0.00087 0.00047 0.00087 2.06933 A2 2.10047 -0.00013 0.00111 -0.00443 -0.00427 2.09620 A3 2.10265 0.00137 -0.00357 -0.00362 -0.00814 2.09452 A4 2.07297 0.00036 0.00543 0.00099 0.00694 2.07991 A5 2.05577 0.00005 0.00086 0.00566 0.00478 2.06055 A6 1.78524 -0.00229 -0.00809 -0.04610 -0.05433 1.73091 A7 2.03929 -0.00039 0.00039 0.00404 0.00460 2.04388 A8 1.62014 0.00207 0.00340 0.04063 0.04441 1.66455 A9 1.75612 0.00025 -0.00744 -0.01430 -0.02236 1.73376 A10 2.07297 0.00036 0.00543 0.00099 0.00694 2.07991 A11 2.05577 0.00005 0.00086 0.00566 0.00478 2.06055 A12 1.78524 -0.00229 -0.00809 -0.04610 -0.05433 1.73091 A13 2.03929 -0.00039 0.00039 0.00404 0.00460 2.04388 A14 1.62014 0.00207 0.00340 0.04063 0.04441 1.66455 A15 1.75612 0.00025 -0.00744 -0.01430 -0.02236 1.73376 A16 2.06846 -0.00144 0.00087 0.00047 0.00087 2.06933 A17 2.10265 0.00137 -0.00357 -0.00362 -0.00814 2.09452 A18 2.10047 -0.00013 0.00111 -0.00443 -0.00427 2.09620 A19 1.93222 -0.00126 0.00140 -0.00500 -0.00406 1.92816 A20 1.85385 0.00165 -0.00136 0.01827 0.01622 1.87007 A21 1.96211 0.00044 -0.00139 -0.00115 -0.00284 1.95927 A22 1.17498 -0.00287 -0.00741 -0.05321 -0.06112 1.11386 A23 1.84936 -0.00027 -0.00076 0.00339 0.00349 1.85285 A24 1.96192 -0.00090 -0.00253 -0.02119 -0.02393 1.93799 A25 0.96324 0.00092 0.00134 0.02125 0.02483 0.98808 A26 1.89719 0.00050 0.00486 0.00878 0.01391 1.91110 A27 2.62918 -0.00033 -0.00964 -0.01372 -0.02411 2.60508 A28 1.74356 -0.00005 0.00646 0.01126 0.01690 1.76045 A29 1.96211 0.00044 -0.00139 -0.00115 -0.00284 1.95927 A30 1.93222 -0.00126 0.00140 -0.00500 -0.00406 1.92816 A31 1.85385 0.00165 -0.00136 0.01827 0.01622 1.87007 A32 1.17498 -0.00287 -0.00741 -0.05321 -0.06112 1.11386 A33 1.96192 -0.00090 -0.00253 -0.02119 -0.02393 1.93799 A34 1.89719 0.00050 0.00486 0.00878 0.01391 1.91110 A35 1.74356 -0.00005 0.00646 0.01126 0.01690 1.76045 A36 1.84936 -0.00027 -0.00076 0.00339 0.00349 1.85285 A37 0.96324 0.00092 0.00134 0.02125 0.02483 0.98808 A38 2.62918 -0.00033 -0.00964 -0.01372 -0.02411 2.60508 A39 1.86702 0.00166 -0.00209 0.00967 0.00704 1.87406 A40 1.81806 -0.00220 -0.03171 0.02577 -0.00757 1.81049 A41 1.63490 0.00008 0.00518 -0.03441 -0.03070 1.60420 A42 1.85925 0.00262 -0.00377 0.02697 0.02223 1.88148 A43 2.07400 0.00072 0.01830 0.06386 0.08260 2.15661 A44 2.15313 -0.00314 0.00683 -0.09156 -0.08671 2.06642 A45 1.86702 0.00166 -0.00209 0.00967 0.00704 1.87406 A46 1.81806 -0.00220 -0.03171 0.02577 -0.00757 1.81049 A47 1.63490 0.00008 0.00518 -0.03441 -0.03070 1.60420 A48 1.85925 0.00262 -0.00377 0.02697 0.02223 1.88148 A49 2.07400 0.00072 0.01830 0.06386 0.08260 2.15661 A50 2.15313 -0.00314 0.00683 -0.09156 -0.08671 2.06642 A51 1.89417 -0.00372 0.00549 -0.03016 -0.02543 1.86874 A52 2.26516 0.00373 -0.00563 0.02850 0.02322 2.28838 A53 2.12347 -0.00001 0.00006 0.00173 0.00217 2.12564 A54 1.89417 -0.00372 0.00549 -0.03016 -0.02543 1.86874 A55 2.26516 0.00373 -0.00563 0.02850 0.02322 2.28838 A56 2.12347 -0.00001 0.00006 0.00173 0.00217 2.12564 A57 1.91792 0.00218 -0.00312 0.00590 0.00058 1.91850 A58 1.42650 -0.00155 -0.01356 -0.00444 -0.01748 1.40901 A59 1.42650 -0.00155 -0.01356 -0.00444 -0.01748 1.40901 D1 -0.65422 -0.00086 0.00705 0.00007 0.00704 -0.64718 D2 2.99961 -0.00079 -0.00578 -0.02308 -0.02930 2.97031 D3 1.09470 0.00033 0.00817 0.02099 0.02900 1.12370 D4 2.64968 0.00037 0.02095 0.05301 0.07408 2.72376 D5 0.02032 0.00044 0.00812 0.02986 0.03774 0.05806 D6 -1.88459 0.00157 0.02207 0.07393 0.09604 -1.78854 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.97907 0.00138 0.01364 0.05309 0.06660 -2.91247 D9 2.97907 -0.00138 -0.01364 -0.05309 -0.06660 2.91247 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.82721 -0.00038 -0.01065 -0.03369 -0.04453 2.78268 D12 -1.45602 -0.00041 -0.01159 -0.02213 -0.03348 -1.48950 D13 0.61683 0.00148 -0.00731 -0.00058 -0.00766 0.60917 D14 2.21677 0.00009 -0.00236 -0.00842 -0.01102 2.20574 D15 -0.82186 -0.00032 0.00220 -0.01027 -0.00848 -0.83034 D16 1.17809 -0.00036 0.00126 0.00128 0.00257 1.18066 D17 -3.03224 0.00154 0.00554 0.02283 0.02838 -3.00386 D18 -1.43230 0.00015 0.01049 0.01500 0.02502 -1.40728 D19 0.98282 0.00100 -0.00436 -0.00419 -0.00906 0.97376 D20 2.98277 0.00096 -0.00530 0.00737 0.00199 2.98476 D21 -1.22756 0.00285 -0.00101 0.02892 0.02781 -1.19975 D22 0.37238 0.00147 0.00393 0.02108 0.02445 0.39682 D23 -0.95540 -0.00206 -0.00455 -0.01912 -0.02339 -0.97879 D24 1.00930 0.00058 -0.02589 0.02616 0.00103 1.01033 D25 -3.07871 -0.00331 -0.02568 -0.07683 -0.10205 3.10243 D26 1.14359 -0.00153 0.00065 -0.01518 -0.01514 1.12845 D27 3.10829 0.00111 -0.02069 0.03010 0.00928 3.11757 D28 -0.97972 -0.00278 -0.02048 -0.07288 -0.09380 -1.07351 D29 -3.08038 -0.00140 0.00075 -0.00355 -0.00375 -3.08413 D30 -1.11569 0.00124 -0.02059 0.04173 0.02067 -1.09502 D31 1.07949 -0.00265 -0.02038 -0.06126 -0.08241 0.99708 D32 0.65422 0.00086 -0.00705 -0.00007 -0.00704 0.64718 D33 -2.64968 -0.00037 -0.02095 -0.05301 -0.07408 -2.72376 D34 -2.99961 0.00079 0.00578 0.02308 0.02930 -2.97031 D35 -0.02032 -0.00044 -0.00812 -0.02986 -0.03774 -0.05806 D36 -1.09470 -0.00033 -0.00817 -0.02099 -0.02900 -1.12370 D37 1.88459 -0.00157 -0.02207 -0.07393 -0.09604 1.78854 D38 -0.61683 -0.00148 0.00731 0.00058 0.00766 -0.60917 D39 -2.82721 0.00038 0.01065 0.03369 0.04453 -2.78268 D40 1.45602 0.00041 0.01159 0.02213 0.03348 1.48950 D41 -2.21677 -0.00009 0.00236 0.00842 0.01102 -2.20574 D42 3.03224 -0.00154 -0.00554 -0.02283 -0.02838 3.00386 D43 0.82186 0.00032 -0.00220 0.01027 0.00848 0.83034 D44 -1.17809 0.00036 -0.00126 -0.00128 -0.00257 -1.18066 D45 1.43230 -0.00015 -0.01049 -0.01500 -0.02502 1.40728 D46 1.22756 -0.00285 0.00101 -0.02892 -0.02781 1.19975 D47 -0.98282 -0.00100 0.00436 0.00419 0.00906 -0.97376 D48 -2.98277 -0.00096 0.00530 -0.00737 -0.00199 -2.98476 D49 -0.37238 -0.00147 -0.00393 -0.02108 -0.02445 -0.39682 D50 0.95540 0.00206 0.00455 0.01912 0.02339 0.97879 D51 -1.00930 -0.00058 0.02589 -0.02616 -0.00103 -1.01033 D52 3.07871 0.00331 0.02568 0.07683 0.10205 -3.10243 D53 -1.14359 0.00153 -0.00065 0.01518 0.01514 -1.12845 D54 -3.10829 -0.00111 0.02069 -0.03010 -0.00928 -3.11757 D55 0.97972 0.00278 0.02048 0.07288 0.09380 1.07351 D56 3.08038 0.00140 -0.00075 0.00355 0.00375 3.08413 D57 1.11569 -0.00124 0.02059 -0.04173 -0.02067 1.09502 D58 -1.07949 0.00265 0.02038 0.06126 0.08241 -0.99708 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.19434 -0.00207 -0.00130 -0.02472 -0.02627 2.16806 D61 -2.04725 -0.00261 -0.00061 -0.02746 -0.02746 -2.07471 D62 1.21174 -0.00311 -0.00557 -0.05340 -0.05996 1.15178 D63 -2.19434 0.00207 0.00130 0.02472 0.02627 -2.16806 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.04160 -0.00054 0.00069 -0.00275 -0.00119 2.04041 D66 -0.98260 -0.00104 -0.00427 -0.02868 -0.03369 -1.01628 D67 2.04725 0.00261 0.00061 0.02746 0.02746 2.07471 D68 -2.04160 0.00054 -0.00069 0.00275 0.00119 -2.04041 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -3.02419 -0.00050 -0.00496 -0.02593 -0.03250 -3.05669 D71 -1.21174 0.00311 0.00557 0.05340 0.05996 -1.15178 D72 0.98260 0.00104 0.00427 0.02868 0.03369 1.01628 D73 3.02419 0.00050 0.00496 0.02593 0.03250 3.05669 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.84255 -0.00096 -0.01258 -0.05642 -0.06884 -0.91139 D76 3.01067 -0.00168 -0.02428 -0.09868 -0.12187 2.88879 D77 -2.28757 0.00060 -0.00101 -0.00621 -0.00960 -2.29718 D78 1.08229 -0.00055 -0.01658 -0.06364 -0.08084 1.00144 D79 0.84255 0.00096 0.01258 0.05642 0.06884 0.91139 D80 -1.08229 0.00055 0.01658 0.06364 0.08084 -1.00144 D81 -3.01067 0.00168 0.02428 0.09868 0.12187 -2.88879 D82 2.28757 -0.00060 0.00101 0.00621 0.00960 2.29718 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 1.93637 -0.00062 -0.03961 0.04525 0.00455 1.94092 D85 -1.81776 -0.00149 -0.01283 0.00708 -0.00533 -1.82309 D86 -1.93637 0.00062 0.03961 -0.04525 -0.00455 -1.94092 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.52906 -0.00087 0.02678 -0.03817 -0.00988 2.51918 D89 1.81776 0.00149 0.01283 -0.00708 0.00533 1.82309 D90 -2.52906 0.00087 -0.02678 0.03817 0.00988 -2.51918 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -1.96726 -0.00064 0.02762 0.01684 0.04411 -1.92315 D93 1.14433 -0.00089 0.02289 0.01978 0.04263 1.18696 D94 0.00302 0.00131 0.00749 0.04945 0.05762 0.06064 D95 3.11461 0.00107 0.00276 0.05239 0.05613 -3.11244 D96 2.49726 0.00224 0.04134 0.08054 0.11992 2.61718 D97 -0.67433 0.00199 0.03660 0.08347 0.11843 -0.55590 D98 0.49676 0.00126 0.00461 0.01383 0.01511 0.51187 D99 -1.45222 -0.00095 -0.00040 0.00534 0.00267 -1.44955 D100 2.41015 -0.00236 -0.02845 -0.00693 -0.03524 2.37490 D101 1.96726 0.00064 -0.02762 -0.01684 -0.04411 1.92315 D102 -1.14433 0.00089 -0.02289 -0.01978 -0.04263 -1.18696 D103 -0.00302 -0.00131 -0.00749 -0.04945 -0.05762 -0.06064 D104 -3.11461 -0.00107 -0.00276 -0.05239 -0.05613 3.11244 D105 -2.49726 -0.00224 -0.04134 -0.08054 -0.11992 -2.61718 D106 0.67433 -0.00199 -0.03660 -0.08347 -0.11843 0.55590 D107 -0.49676 -0.00126 -0.00461 -0.01383 -0.01511 -0.51187 D108 1.45222 0.00095 0.00040 -0.00534 -0.00267 1.44955 D109 -2.41015 0.00236 0.02845 0.00693 0.03524 -2.37490 D110 -0.00504 -0.00219 -0.01257 -0.08252 -0.09563 -0.10067 D111 -3.11955 -0.00205 -0.00825 -0.08578 -0.09481 3.06883 D112 0.00504 0.00219 0.01257 0.08252 0.09563 0.10067 D113 3.11955 0.00205 0.00825 0.08578 0.09481 -3.06883 Item Value Threshold Converged? Maximum Force 0.011787 0.000450 NO RMS Force 0.001735 0.000300 NO Maximum Displacement 0.253723 0.001800 NO RMS Displacement 0.043941 0.001200 NO Predicted change in Energy=-6.125191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406749 -1.180074 -0.689973 2 6 0 -1.397620 0.046246 -1.357604 3 6 0 -1.397620 0.046246 1.357604 4 6 0 -1.406749 -1.180074 0.689973 5 6 0 -2.188415 1.207935 -0.782461 6 1 0 -1.813630 2.157691 -1.175192 7 1 0 -3.217586 1.111156 -1.148473 8 6 0 -2.188415 1.207935 0.782461 9 1 0 -1.813630 2.157691 1.175192 10 1 0 -3.217586 1.111156 1.148473 11 1 0 -1.233699 0.042182 2.435170 12 1 0 -1.233699 0.042182 -2.435170 13 6 0 0.566340 0.788683 -0.700601 14 6 0 0.566340 0.788683 0.700601 15 6 0 1.505529 -0.257522 -1.152010 16 6 0 1.505529 -0.257522 1.152010 17 8 0 1.981755 -0.910033 0.000000 18 8 0 1.845585 -0.596513 -2.263822 19 8 0 1.845585 -0.596513 2.263822 20 1 0 0.467845 1.687614 -1.300616 21 1 0 0.467845 1.687614 1.300616 22 1 0 -1.199861 -2.098018 -1.233393 23 1 0 -1.199861 -2.098018 1.233393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396308 0.000000 3 C 2.386737 2.715209 0.000000 4 C 1.379945 2.386737 1.396308 0.000000 5 C 2.514387 1.518443 2.560226 2.912327 0.000000 6 H 3.397303 2.159754 3.323600 3.845135 1.093955 7 H 2.956195 2.118974 3.275169 3.450906 1.096596 8 C 2.912327 2.560226 1.518443 2.514387 1.564922 9 H 3.845135 3.323600 2.159754 3.397303 2.207919 10 H 3.450906 3.275169 2.118974 2.956195 2.190220 11 H 3.360115 3.796317 1.089970 2.137655 3.552973 12 H 2.137655 1.089970 3.796317 3.360115 2.236496 13 C 2.787327 2.200000 2.940163 3.114928 2.787678 14 C 3.114928 2.940163 2.200000 2.787327 3.156568 15 C 3.089651 2.926229 3.849508 3.567263 3.991159 16 C 3.567263 3.849508 2.926229 3.089651 4.419838 17 O 3.468565 3.765333 3.765333 3.468565 4.742189 18 O 3.659948 3.428228 4.903697 4.432056 4.660860 19 O 4.432056 4.903697 3.428228 3.659948 5.367404 20 H 3.480032 2.485416 3.638706 3.962345 2.748508 21 H 3.962345 3.638706 2.485416 3.480032 3.409548 22 H 1.086614 2.156944 3.369012 2.141205 3.479929 23 H 2.141205 3.369012 2.156944 1.086614 3.996278 6 7 8 9 10 6 H 0.000000 7 H 1.751297 0.000000 8 C 2.207919 2.190220 0.000000 9 H 2.350384 2.909595 1.093955 0.000000 10 H 2.909595 2.296946 1.096596 1.751297 0.000000 11 H 4.224502 4.233322 2.236496 2.529673 2.595016 12 H 2.529673 2.595016 3.552973 4.224502 4.233322 13 C 2.786338 3.823961 3.156568 3.325213 4.223880 14 C 3.325213 4.223880 2.787678 2.786338 3.823961 15 C 4.104949 4.917429 4.419838 4.718680 5.428933 16 C 4.718680 5.428933 3.991159 4.104949 4.917429 17 O 5.019657 5.695380 4.742189 5.019657 5.695380 18 O 4.707506 5.458557 5.367404 5.727330 6.339999 19 O 5.727330 6.339999 4.660860 4.707506 5.458557 20 H 2.332773 3.733344 3.409548 3.399371 4.462369 21 H 3.399371 4.462369 2.748508 2.332773 3.733344 22 H 4.300135 3.791732 3.996278 4.928393 4.476975 23 H 4.928393 4.476975 3.479929 4.300135 3.791732 11 12 13 14 15 11 H 0.000000 12 H 4.870341 0.000000 13 C 3.691946 2.608856 0.000000 14 C 2.608856 3.691946 1.401202 0.000000 15 C 4.523389 3.039686 1.476614 2.325680 0.000000 16 C 3.039686 4.523389 2.325680 1.476614 2.304020 17 O 4.144383 4.144383 2.319456 2.319456 1.407015 18 O 5.654242 3.149488 2.449264 3.513266 1.211065 19 O 3.149488 5.654242 3.513266 2.449264 3.449415 20 H 4.422533 2.624864 1.085263 2.196053 2.209621 21 H 2.624864 4.422533 2.196053 1.085263 3.297835 22 H 4.247347 2.454765 3.425839 3.897799 3.273100 23 H 2.454765 4.247347 3.897799 3.425839 4.049285 16 17 18 19 20 16 C 0.000000 17 O 1.407015 0.000000 18 O 3.449415 2.289482 0.000000 19 O 1.211065 2.289482 4.527645 0.000000 20 H 3.297835 3.275866 2.836048 4.452036 0.000000 21 H 2.209621 3.275866 4.452036 2.836048 2.601231 22 H 4.049285 3.613204 3.548386 4.874399 4.137242 23 H 3.273100 3.613204 4.874399 3.548386 4.851129 21 22 23 21 H 0.000000 22 H 4.851129 0.000000 23 H 4.137242 2.466785 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464989 -1.012148 0.689973 2 6 0 -0.281099 -1.332066 1.357604 3 6 0 -0.281099 -1.332066 -1.357604 4 6 0 -1.464989 -1.012148 -0.689973 5 6 0 0.626107 -2.405312 0.782461 6 1 0 1.641568 -2.298823 1.175192 7 1 0 0.257002 -3.370880 1.148473 8 6 0 0.626107 -2.405312 -0.782461 9 1 0 1.641568 -2.298823 -1.175192 10 1 0 0.257002 -3.370880 -1.148473 11 1 0 -0.241076 -1.173054 -2.435170 12 1 0 -0.241076 -1.173054 2.435170 13 6 0 0.960605 0.361014 0.700601 14 6 0 0.960605 0.361014 -0.700601 15 6 0 0.204434 1.546267 1.152010 16 6 0 0.204434 1.546267 -1.152010 17 8 0 -0.296547 2.179971 0.000000 18 8 0 -0.031000 1.964745 2.263822 19 8 0 -0.031000 1.964745 -2.263822 20 1 0 1.800239 0.025166 1.300616 21 1 0 1.800239 0.025166 -1.300616 22 1 0 -2.293886 -0.566777 1.233393 23 1 0 -2.293886 -0.566777 -1.233393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2269641 0.8257784 0.6288075 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.5322004539 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 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') (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') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986459. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682159799 A.U. after 13 cycles Convg = 0.9885D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002010474 -0.006761996 -0.006355459 2 6 0.010926689 0.007598881 -0.002318368 3 6 0.010926689 0.007598881 0.002318368 4 6 -0.002010474 -0.006761996 0.006355459 5 6 0.000784938 -0.001947919 0.002646393 6 1 -0.000189648 0.000411267 -0.000463452 7 1 -0.000705740 0.000163951 0.000075534 8 6 0.000784938 -0.001947919 -0.002646393 9 1 -0.000189648 0.000411267 0.000463452 10 1 -0.000705740 0.000163951 -0.000075534 11 1 -0.001206884 0.001378267 -0.001469767 12 1 -0.001206884 0.001378267 0.001469767 13 6 -0.006460445 0.005847151 -0.011043850 14 6 -0.006460445 0.005847151 0.011043850 15 6 0.003457118 -0.009946834 -0.007847993 16 6 0.003457118 -0.009946834 0.007847993 17 8 -0.001407580 -0.000999859 0.000000000 18 8 -0.003334689 0.005643054 0.015808177 19 8 -0.003334689 0.005643054 -0.015808177 20 1 -0.000856913 -0.001914648 -0.000571671 21 1 -0.000856913 -0.001914648 0.000571671 22 1 0.000299838 0.000028754 -0.000522412 23 1 0.000299838 0.000028754 0.000522412 ------------------------------------------------------------------- Cartesian Forces: Max 0.015808177 RMS 0.005276057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017029917 RMS 0.002224234 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.06D-03 DEPred=-6.13D-03 R= 6.63D-01 SS= 1.41D+00 RLast= 6.35D-01 DXNew= 4.0363D+00 1.9055D+00 Trust test= 6.63D-01 RLast= 6.35D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.00226 0.00640 0.00793 0.00976 Eigenvalues --- 0.01065 0.01129 0.01175 0.01282 0.01377 Eigenvalues --- 0.01398 0.01609 0.01748 0.01817 0.02140 Eigenvalues --- 0.02233 0.02262 0.02383 0.02616 0.02682 Eigenvalues --- 0.03047 0.03295 0.03742 0.03874 0.04012 Eigenvalues --- 0.04135 0.04244 0.05336 0.05636 0.05738 Eigenvalues --- 0.07226 0.08619 0.09044 0.09506 0.10053 Eigenvalues --- 0.10072 0.11824 0.12576 0.13320 0.13883 Eigenvalues --- 0.14528 0.20805 0.23173 0.25332 0.25809 Eigenvalues --- 0.26083 0.26501 0.28344 0.28620 0.28656 Eigenvalues --- 0.28991 0.29422 0.31978 0.32811 0.35888 Eigenvalues --- 0.38830 0.40163 0.40176 0.57688 0.67358 Eigenvalues --- 0.756991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.67306363D-03 EMin= 1.00863874D-03 Quartic linear search produced a step of -0.10440. Iteration 1 RMS(Cart)= 0.07575435 RMS(Int)= 0.00512550 Iteration 2 RMS(Cart)= 0.00700450 RMS(Int)= 0.00214016 Iteration 3 RMS(Cart)= 0.00004685 RMS(Int)= 0.00213981 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00213981 Iteration 1 RMS(Cart)= 0.00008302 RMS(Int)= 0.00003271 Iteration 2 RMS(Cart)= 0.00002385 RMS(Int)= 0.00003590 Iteration 3 RMS(Cart)= 0.00000685 RMS(Int)= 0.00003785 Iteration 4 RMS(Cart)= 0.00000197 RMS(Int)= 0.00003848 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00003867 ClnCor: largest displacement from symmetrization is 1.81D-06 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63864 0.00580 0.00122 0.04195 0.04380 2.68244 R2 2.60772 0.00660 -0.00145 0.08623 0.08613 2.69385 R3 2.05340 0.00030 -0.00007 0.00202 0.00195 2.05535 R4 2.86944 0.00073 0.00019 0.00370 0.00306 2.87250 R5 2.05975 -0.00164 -0.00035 -0.00488 -0.00523 2.05451 R6 4.15740 -0.00547 0.00000 0.00000 0.00000 4.15740 R7 2.63864 0.00580 0.00122 0.04195 0.04380 2.68244 R8 2.86944 0.00073 0.00019 0.00370 0.00306 2.87250 R9 2.05975 -0.00164 -0.00035 -0.00488 -0.00523 2.05451 R10 4.15740 -0.00547 0.00000 0.00000 0.00000 4.15740 R11 2.05340 0.00030 -0.00007 0.00202 0.00195 2.05535 R12 2.06728 0.00045 0.00019 0.00101 0.00120 2.06847 R13 2.07227 0.00063 0.00044 0.00049 0.00093 2.07320 R14 2.95727 0.00066 -0.00243 -0.00399 -0.01032 2.94696 R15 5.19393 -0.00235 -0.01513 0.10398 0.08973 5.28366 R16 2.06728 0.00045 0.00019 0.00101 0.00120 2.06847 R17 2.07227 0.00063 0.00044 0.00049 0.00093 2.07320 R18 5.19393 -0.00235 -0.01513 0.10398 0.08973 5.28366 R19 2.64789 0.00477 0.00513 0.04703 0.05994 2.70783 R20 2.79040 0.00148 0.00104 0.01129 0.01385 2.80425 R21 2.05085 -0.00100 -0.00056 -0.00395 -0.00447 2.04638 R22 2.79040 0.00148 0.00104 0.01129 0.01385 2.80425 R23 2.05085 -0.00100 -0.00056 -0.00395 -0.00447 2.04638 R24 2.65887 -0.00239 -0.00401 0.00567 -0.00262 2.65625 R25 2.28858 -0.01703 -0.00197 -0.02306 -0.02503 2.26355 R26 2.65887 -0.00239 -0.00401 0.00566 -0.00262 2.65625 R27 2.28858 -0.01703 -0.00197 -0.02306 -0.02503 2.26355 A1 2.06933 -0.00115 -0.00009 -0.01504 -0.01570 2.05363 A2 2.09620 0.00008 0.00045 -0.00524 -0.00446 2.09175 A3 2.09452 0.00096 0.00085 0.01672 0.01816 2.11267 A4 2.07991 -0.00053 -0.00072 -0.00796 -0.00846 2.07145 A5 2.06055 -0.00053 -0.00050 0.01214 0.01205 2.07260 A6 1.73091 0.00062 0.00567 0.02674 0.03316 1.76408 A7 2.04388 0.00068 -0.00048 -0.01508 -0.01659 2.02729 A8 1.66455 -0.00026 -0.00464 -0.00929 -0.01358 1.65097 A9 1.73376 0.00047 0.00233 0.00485 0.00574 1.73950 A10 2.07991 -0.00053 -0.00072 -0.00796 -0.00846 2.07145 A11 2.06055 -0.00053 -0.00050 0.01214 0.01205 2.07260 A12 1.73091 0.00062 0.00567 0.02674 0.03316 1.76408 A13 2.04388 0.00068 -0.00048 -0.01508 -0.01659 2.02729 A14 1.66455 -0.00026 -0.00464 -0.00929 -0.01358 1.65097 A15 1.73376 0.00047 0.00233 0.00485 0.00574 1.73950 A16 2.06933 -0.00115 -0.00009 -0.01504 -0.01570 2.05363 A17 2.09452 0.00096 0.00085 0.01672 0.01816 2.11267 A18 2.09620 0.00008 0.00045 -0.00524 -0.00446 2.09175 A19 1.92816 -0.00065 0.00042 -0.00816 -0.00763 1.92053 A20 1.87007 0.00012 -0.00169 0.00637 0.00502 1.87509 A21 1.95927 0.00105 0.00030 0.01089 0.01164 1.97090 A22 1.11386 -0.00077 0.00638 -0.01109 -0.00462 1.10924 A23 1.85285 0.00002 -0.00036 -0.00006 -0.00047 1.85238 A24 1.93799 -0.00047 0.00250 0.00169 0.00393 1.94192 A25 0.98808 0.00012 -0.00259 -0.00039 -0.00314 0.98493 A26 1.91110 -0.00010 -0.00145 -0.01133 -0.01332 1.89778 A27 2.60508 -0.00025 0.00252 -0.00434 -0.00142 2.60366 A28 1.76045 0.00034 -0.00176 0.01551 0.01391 1.77437 A29 1.95927 0.00105 0.00030 0.01089 0.01164 1.97090 A30 1.92816 -0.00065 0.00042 -0.00816 -0.00763 1.92053 A31 1.87007 0.00012 -0.00169 0.00637 0.00502 1.87509 A32 1.11386 -0.00077 0.00638 -0.01109 -0.00462 1.10924 A33 1.93799 -0.00047 0.00250 0.00169 0.00393 1.94192 A34 1.91110 -0.00010 -0.00145 -0.01133 -0.01332 1.89778 A35 1.76045 0.00034 -0.00176 0.01551 0.01391 1.77437 A36 1.85285 0.00002 -0.00036 -0.00006 -0.00047 1.85238 A37 0.98808 0.00012 -0.00259 -0.00039 -0.00314 0.98493 A38 2.60508 -0.00025 0.00252 -0.00434 -0.00142 2.60366 A39 1.87406 0.00067 -0.00074 0.00121 -0.00078 1.87328 A40 1.81049 -0.00123 0.00079 -0.18298 -0.18394 1.62655 A41 1.60420 0.00073 0.00320 0.03179 0.03590 1.64010 A42 1.88148 -0.00198 -0.00232 -0.00953 -0.01554 1.86594 A43 2.15661 -0.00011 -0.00862 0.04412 0.03343 2.19003 A44 2.06642 0.00205 0.00905 0.05241 0.05667 2.12309 A45 1.87406 0.00067 -0.00074 0.00121 -0.00078 1.87328 A46 1.81049 -0.00123 0.00079 -0.18298 -0.18394 1.62655 A47 1.60420 0.00073 0.00320 0.03179 0.03590 1.64010 A48 1.88148 -0.00198 -0.00232 -0.00953 -0.01554 1.86594 A49 2.15661 -0.00011 -0.00862 0.04412 0.03343 2.19003 A50 2.06642 0.00205 0.00905 0.05241 0.05667 2.12309 A51 1.86874 0.00225 0.00265 0.00731 0.01408 1.88283 A52 2.28838 -0.00077 -0.00242 0.01578 0.01125 2.29964 A53 2.12564 -0.00147 -0.00023 -0.02296 -0.02520 2.10044 A54 1.86874 0.00225 0.00265 0.00731 0.01408 1.88283 A55 2.28838 -0.00077 -0.00242 0.01578 0.01125 2.29964 A56 2.12564 -0.00147 -0.00023 -0.02296 -0.02520 2.10044 A57 1.91850 -0.00060 -0.00006 -0.00392 -0.00686 1.91164 A58 1.40901 -0.00117 0.00183 -0.05700 -0.05526 1.35376 A59 1.40901 -0.00117 0.00183 -0.05700 -0.05526 1.35376 D1 -0.64718 -0.00065 -0.00074 -0.01602 -0.01582 -0.66301 D2 2.97031 0.00002 0.00306 0.01253 0.01710 2.98740 D3 1.12370 -0.00073 -0.00303 -0.01307 -0.01444 1.10926 D4 2.72376 -0.00020 -0.00773 -0.00090 -0.00876 2.71500 D5 0.05806 0.00047 -0.00394 0.02765 0.02416 0.08222 D6 -1.78854 -0.00028 -0.01003 0.00204 -0.00737 -1.79592 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.91247 0.00057 -0.00695 0.01806 0.01027 -2.90220 D9 2.91247 -0.00057 0.00695 -0.01806 -0.01027 2.90220 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.78268 0.00100 0.00465 0.02766 0.03213 2.81481 D12 -1.48950 0.00076 0.00349 0.02693 0.03040 -1.45910 D13 0.60917 0.00134 0.00080 0.02361 0.02421 0.63338 D14 2.20574 0.00093 0.00115 0.03231 0.03324 2.23899 D15 -0.83034 0.00002 0.00089 0.00666 0.00768 -0.82267 D16 1.18066 -0.00023 -0.00027 0.00593 0.00595 1.18662 D17 -3.00386 0.00035 -0.00296 0.00260 -0.00024 -3.00409 D18 -1.40728 -0.00005 -0.00261 0.01131 0.00879 -1.39849 D19 0.97376 0.00056 0.00095 0.00382 0.00348 0.97724 D20 2.98476 0.00032 -0.00021 0.00309 0.00176 2.98652 D21 -1.19975 0.00090 -0.00290 -0.00024 -0.00443 -1.20418 D22 0.39682 0.00049 -0.00255 0.00847 0.00460 0.40142 D23 -0.97879 -0.00072 0.00244 -0.00342 -0.00163 -0.98042 D24 1.01033 -0.00322 -0.00011 -0.09618 -0.09148 0.91885 D25 3.10243 -0.00108 0.01065 -0.06458 -0.05348 3.04895 D26 1.12845 -0.00120 0.00158 -0.00841 -0.00706 1.12140 D27 3.11757 -0.00371 -0.00097 -0.10117 -0.09690 3.02066 D28 -1.07351 -0.00156 0.00979 -0.06958 -0.05891 -1.13243 D29 -3.08413 -0.00047 0.00039 -0.02524 -0.02630 -3.11043 D30 -1.09502 -0.00298 -0.00216 -0.11800 -0.11615 -1.21117 D31 0.99708 -0.00083 0.00860 -0.08641 -0.07815 0.91893 D32 0.64718 0.00065 0.00074 0.01602 0.01582 0.66301 D33 -2.72376 0.00020 0.00773 0.00090 0.00876 -2.71500 D34 -2.97031 -0.00002 -0.00306 -0.01254 -0.01710 -2.98740 D35 -0.05806 -0.00047 0.00394 -0.02765 -0.02416 -0.08222 D36 -1.12370 0.00073 0.00303 0.01307 0.01444 -1.10926 D37 1.78854 0.00028 0.01003 -0.00204 0.00737 1.79592 D38 -0.60917 -0.00134 -0.00080 -0.02361 -0.02421 -0.63338 D39 -2.78268 -0.00100 -0.00465 -0.02766 -0.03213 -2.81481 D40 1.48950 -0.00076 -0.00349 -0.02693 -0.03040 1.45910 D41 -2.20574 -0.00093 -0.00115 -0.03232 -0.03324 -2.23899 D42 3.00386 -0.00035 0.00296 -0.00260 0.00024 3.00409 D43 0.83034 -0.00002 -0.00089 -0.00666 -0.00768 0.82267 D44 -1.18066 0.00023 0.00027 -0.00593 -0.00595 -1.18662 D45 1.40728 0.00005 0.00261 -0.01131 -0.00879 1.39849 D46 1.19975 -0.00090 0.00290 0.00024 0.00443 1.20418 D47 -0.97376 -0.00056 -0.00095 -0.00382 -0.00348 -0.97724 D48 -2.98476 -0.00032 0.00021 -0.00309 -0.00176 -2.98652 D49 -0.39682 -0.00049 0.00255 -0.00847 -0.00460 -0.40142 D50 0.97879 0.00072 -0.00244 0.00342 0.00163 0.98042 D51 -1.01033 0.00322 0.00011 0.09618 0.09148 -0.91885 D52 -3.10243 0.00108 -0.01065 0.06458 0.05348 -3.04895 D53 -1.12845 0.00120 -0.00158 0.00841 0.00706 -1.12140 D54 -3.11757 0.00371 0.00097 0.10117 0.09690 -3.02066 D55 1.07351 0.00156 -0.00979 0.06958 0.05891 1.13243 D56 3.08413 0.00047 -0.00039 0.02524 0.02630 3.11043 D57 1.09502 0.00298 0.00216 0.11800 0.11615 1.21117 D58 -0.99708 0.00083 -0.00860 0.08641 0.07815 -0.91893 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.16806 -0.00043 0.00274 -0.00133 0.00170 2.16976 D61 -2.07471 -0.00075 0.00287 -0.00732 -0.00468 -2.07939 D62 1.15178 -0.00068 0.00626 -0.00606 0.00047 1.15226 D63 -2.16806 0.00043 -0.00274 0.00133 -0.00170 -2.16976 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.04041 -0.00032 0.00012 -0.00599 -0.00638 2.03403 D66 -1.01628 -0.00025 0.00352 -0.00473 -0.00122 -1.01751 D67 2.07471 0.00075 -0.00287 0.00732 0.00468 2.07939 D68 -2.04041 0.00032 -0.00012 0.00599 0.00638 -2.03403 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -3.05669 0.00007 0.00339 0.00126 0.00515 -3.05154 D71 -1.15178 0.00068 -0.00626 0.00606 -0.00047 -1.15226 D72 1.01628 0.00025 -0.00352 0.00473 0.00122 1.01751 D73 3.05669 -0.00007 -0.00339 -0.00126 -0.00515 3.05154 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.91139 -0.00071 0.00719 -0.04168 -0.03320 -0.94459 D76 2.88879 -0.00050 0.01272 -0.04465 -0.03073 2.85806 D77 -2.29718 0.00021 0.00100 -0.03872 -0.03665 -2.33383 D78 1.00144 0.00028 0.00844 -0.03690 -0.02668 0.97476 D79 0.91139 0.00071 -0.00719 0.04168 0.03320 0.94459 D80 -1.00144 -0.00028 -0.00844 0.03690 0.02668 -0.97476 D81 -2.88879 0.00050 -0.01272 0.04465 0.03073 -2.85806 D82 2.29718 -0.00021 -0.00100 0.03872 0.03665 2.33383 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 1.94092 -0.00201 -0.00047 -0.21364 -0.21360 1.72732 D85 -1.82309 -0.00140 0.00056 -0.06400 -0.06449 -1.88758 D86 -1.94092 0.00201 0.00047 0.21364 0.21360 -1.72732 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.51918 0.00060 0.00103 0.14965 0.14911 2.66829 D89 1.82309 0.00140 -0.00056 0.06400 0.06449 1.88758 D90 -2.51918 -0.00060 -0.00103 -0.14965 -0.14911 -2.66829 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -1.92315 0.00087 -0.00461 0.12969 0.11653 -1.80661 D93 1.18696 0.00123 -0.00445 0.13389 0.12169 1.30865 D94 0.06064 0.00026 -0.00602 0.04343 0.03858 0.09922 D95 -3.11244 0.00062 -0.00586 0.04764 0.04374 -3.06870 D96 2.61718 0.00003 -0.01252 0.18220 0.17246 2.78965 D97 -0.55590 0.00039 -0.01236 0.18641 0.17762 -0.37827 D98 0.51187 0.00099 -0.00158 0.01641 0.01457 0.52644 D99 -1.44955 -0.00033 -0.00028 -0.02199 -0.02404 -1.47359 D100 2.37490 0.00040 0.00368 -0.16609 -0.16906 2.20584 D101 1.92315 -0.00087 0.00461 -0.12969 -0.11653 1.80661 D102 -1.18696 -0.00123 0.00445 -0.13389 -0.12169 -1.30865 D103 -0.06064 -0.00026 0.00602 -0.04343 -0.03858 -0.09922 D104 3.11244 -0.00062 0.00586 -0.04764 -0.04374 3.06870 D105 -2.61718 -0.00003 0.01252 -0.18220 -0.17246 -2.78965 D106 0.55590 -0.00039 0.01236 -0.18640 -0.17762 0.37827 D107 -0.51187 -0.00099 0.00158 -0.01641 -0.01457 -0.52644 D108 1.44955 0.00033 0.00028 0.02199 0.02404 1.47359 D109 -2.37490 -0.00040 -0.00368 0.16609 0.16906 -2.20584 D110 -0.10067 -0.00045 0.00998 -0.07228 -0.06434 -0.16502 D111 3.06883 -0.00078 0.00990 -0.07679 -0.06950 2.99933 D112 0.10067 0.00045 -0.00998 0.07228 0.06434 0.16502 D113 -3.06883 0.00078 -0.00990 0.07679 0.06950 -2.99933 Item Value Threshold Converged? Maximum Force 0.017030 0.000450 NO RMS Force 0.002139 0.000300 NO Maximum Displacement 0.562227 0.001800 NO RMS Displacement 0.079577 0.001200 NO Predicted change in Energy=-6.532391D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309897 -1.195839 -0.712762 2 6 0 -1.326852 0.061260 -1.371817 3 6 0 -1.326852 0.061260 1.371817 4 6 0 -1.309897 -1.195839 0.712762 5 6 0 -2.162829 1.184276 -0.779731 6 1 0 -1.830431 2.148668 -1.176699 7 1 0 -3.192844 1.048236 -1.132101 8 6 0 -2.162829 1.184276 0.779731 9 1 0 -1.830431 2.148668 1.176699 10 1 0 -3.192844 1.048236 1.132101 11 1 0 -1.180826 0.089104 2.448807 12 1 0 -1.180826 0.089104 -2.448807 13 6 0 0.595041 0.907920 -0.716461 14 6 0 0.595041 0.907920 0.716461 15 6 0 1.362963 -0.286264 -1.148100 16 6 0 1.362963 -0.286264 1.148100 17 8 0 1.684237 -1.030870 0.000000 18 8 0 1.690322 -0.675029 -2.232750 19 8 0 1.690322 -0.675029 2.232750 20 1 0 0.508607 1.785501 -1.344988 21 1 0 0.508607 1.785501 1.344988 22 1 0 -1.076757 -2.098033 -1.273710 23 1 0 -1.076757 -2.098033 1.273710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419485 0.000000 3 C 2.434349 2.743634 0.000000 4 C 1.425525 2.434349 1.419485 0.000000 5 C 2.529214 1.520062 2.566940 2.935980 0.000000 6 H 3.416419 2.156138 3.332536 3.876434 1.094588 7 H 2.959257 2.124503 3.275004 3.461919 1.097088 8 C 2.935980 2.566940 1.520062 2.529214 1.559462 9 H 3.876434 3.332536 2.156138 3.416419 2.206391 10 H 3.461919 3.275004 2.124503 2.959257 2.175900 11 H 3.415151 3.823514 1.087201 2.163698 3.547843 12 H 2.163698 1.087201 3.823514 3.415151 2.224757 13 C 2.838063 2.199999 2.961657 3.177620 2.772404 14 C 3.177620 2.961657 2.199999 2.838063 3.149732 15 C 2.856751 2.721383 3.702143 3.381467 3.837889 16 C 3.381467 3.702143 2.721383 2.856751 4.279046 17 O 3.082221 3.484435 3.484435 3.082221 4.507191 18 O 3.403369 3.222835 4.757979 4.236579 4.518302 19 O 4.236579 4.757979 3.222835 3.403369 5.232479 20 H 3.548951 2.518459 3.704450 4.053355 2.795990 21 H 4.053355 3.704450 2.518459 3.548951 3.465902 22 H 1.087645 2.175941 3.424020 2.194170 3.492438 23 H 2.194170 3.424020 2.175941 1.087645 4.021160 6 7 8 9 10 6 H 0.000000 7 H 1.751888 0.000000 8 C 2.206391 2.175900 0.000000 9 H 2.353398 2.897875 1.094588 0.000000 10 H 2.897875 2.264202 1.097088 1.751888 0.000000 11 H 4.219962 4.217944 2.224757 2.506401 2.588796 12 H 2.506401 2.588796 3.547843 4.219962 4.217944 13 C 2.763003 3.813204 3.149732 3.317593 4.217220 14 C 3.317593 4.217220 2.772404 2.763003 3.813204 15 C 4.015903 4.747265 4.279046 4.640188 5.266459 16 C 4.640188 5.266459 3.837889 4.015903 4.747265 17 O 4.883336 5.421278 4.507191 4.883336 5.421278 18 O 4.635106 5.293995 5.232479 5.656262 6.175530 19 O 5.656262 6.175530 4.518302 4.635106 5.293995 20 H 2.373038 3.780162 3.465902 3.458597 4.514452 21 H 3.458597 4.514452 2.795990 2.373038 3.780162 22 H 4.314152 3.794323 4.021160 4.960544 4.490519 23 H 4.960544 4.490519 3.492438 4.314152 3.794323 11 12 13 14 15 11 H 0.000000 12 H 4.897613 0.000000 13 C 3.720629 2.612506 0.000000 14 C 2.612506 3.720629 1.432922 0.000000 15 C 4.421482 2.881597 1.483945 2.343580 0.000000 16 C 2.881597 4.421482 2.343580 1.483945 2.296200 17 O 3.931868 3.931868 2.336358 2.336358 1.405627 18 O 5.544760 2.978938 2.450408 3.521819 1.197818 19 O 2.978938 5.544760 3.521819 2.450408 3.418837 20 H 4.486071 2.636354 1.082897 2.242140 2.249645 21 H 2.636354 4.486071 2.242140 1.082897 3.352257 22 H 4.318742 2.485006 3.484421 3.973845 3.041467 23 H 2.485006 4.318742 3.973845 3.484421 3.885860 16 17 18 19 20 16 C 0.000000 17 O 1.405627 0.000000 18 O 3.418837 2.260936 0.000000 19 O 1.197818 2.260936 4.465500 0.000000 20 H 3.352257 3.335123 2.870327 4.500097 0.000000 21 H 2.249645 3.335123 4.500097 2.870327 2.689977 22 H 3.885860 3.222463 3.255983 4.687956 4.195271 23 H 3.041467 3.222463 4.687956 3.255983 4.944978 21 22 23 21 H 0.000000 22 H 4.944978 0.000000 23 H 4.195271 2.547421 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475169 -0.807132 0.712762 2 6 0 -0.288633 -1.222723 1.371817 3 6 0 -0.288633 -1.222723 -1.371817 4 6 0 -1.475169 -0.807132 -0.712762 5 6 0 0.510480 -2.372262 0.779731 6 1 0 1.530512 -2.363588 1.176699 7 1 0 0.054146 -3.305642 1.132101 8 6 0 0.510480 -2.372262 -0.779731 9 1 0 1.530512 -2.363588 -1.176699 10 1 0 0.054146 -3.305642 -1.132101 11 1 0 -0.215824 -1.093117 -2.448807 12 1 0 -0.215824 -1.093117 2.448807 13 6 0 1.124925 0.330455 0.716461 14 6 0 1.124925 0.330455 -0.716461 15 6 0 0.236704 1.438085 1.148100 16 6 0 0.236704 1.438085 -1.148100 17 8 0 -0.367194 1.979344 0.000000 18 8 0 -0.027868 1.872024 2.232750 19 8 0 -0.027868 1.872024 -2.232750 20 1 0 1.929538 -0.030400 1.344988 21 1 0 1.929538 -0.030400 -1.344988 22 1 0 -2.256496 -0.299354 1.273710 23 1 0 -2.256496 -0.299354 -1.273710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2131306 0.8939713 0.6754219 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.3446155623 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 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") (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") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986167. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679976584 A.U. after 14 cycles Convg = 0.9198D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001868355 0.010776221 0.020701071 2 6 0.002971823 -0.003914698 0.012246123 3 6 0.002971823 -0.003914698 -0.012246123 4 6 -0.001868355 0.010776221 -0.020701071 5 6 -0.000471086 -0.001622308 0.000583748 6 1 -0.000507703 0.000337658 0.000157497 7 1 -0.000190869 0.000078942 -0.001009426 8 6 -0.000471086 -0.001622308 -0.000583748 9 1 -0.000507703 0.000337658 -0.000157497 10 1 -0.000190869 0.000078942 0.001009426 11 1 0.000786822 -0.000807606 -0.000064383 12 1 0.000786822 -0.000807606 0.000064383 13 6 -0.005898546 -0.010363637 0.015572445 14 6 -0.005898546 -0.010363637 -0.015572445 15 6 0.005312967 0.000633838 0.007607984 16 6 0.005312967 0.000633838 -0.007607984 17 8 -0.004364064 0.009175132 0.000000000 18 8 0.000611992 0.001198263 -0.008448715 19 8 0.000611992 0.001198263 0.008448715 20 1 0.001445552 -0.001234646 -0.000392695 21 1 0.001445552 -0.001234646 0.000392695 22 1 -0.000010565 0.000330408 0.002278814 23 1 -0.000010565 0.000330408 -0.002278814 ------------------------------------------------------------------- Cartesian Forces: Max 0.020701071 RMS 0.006216597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025323871 RMS 0.003049666 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 DE= 2.18D-03 DEPred=-6.53D-03 R=-3.34D-01 Trust test=-3.34D-01 RLast= 8.01D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.58531. Iteration 1 RMS(Cart)= 0.04807050 RMS(Int)= 0.00174684 Iteration 2 RMS(Cart)= 0.00211131 RMS(Int)= 0.00049815 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00049814 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049814 Iteration 1 RMS(Cart)= 0.00001657 RMS(Int)= 0.00000654 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000718 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000756 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000769 ClnCor: largest displacement from symmetrization is 8.97D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68244 -0.01095 -0.02564 0.00000 -0.02576 2.65668 R2 2.69385 -0.02532 -0.05041 0.00000 -0.05068 2.64317 R3 2.05535 -0.00145 -0.00114 0.00000 -0.00114 2.05421 R4 2.87250 -0.00416 -0.00179 0.00000 -0.00163 2.87087 R5 2.05451 0.00002 0.00306 0.00000 0.00306 2.05758 R6 4.15740 -0.00269 0.00000 0.00000 0.00000 4.15740 R7 2.68244 -0.01095 -0.02564 0.00000 -0.02576 2.65668 R8 2.87250 -0.00416 -0.00179 0.00000 -0.00163 2.87087 R9 2.05451 0.00002 0.00306 0.00000 0.00306 2.05758 R10 4.15740 -0.00269 0.00000 0.00000 0.00000 4.15740 R11 2.05535 -0.00145 -0.00114 0.00000 -0.00114 2.05421 R12 2.06847 0.00008 -0.00070 0.00000 -0.00070 2.06777 R13 2.07320 0.00050 -0.00054 0.00000 -0.00054 2.07265 R14 2.94696 -0.00699 0.00604 0.00000 0.00697 2.95392 R15 5.28366 -0.00037 -0.05252 0.00000 -0.05269 5.23096 R16 2.06847 0.00008 -0.00070 0.00000 -0.00070 2.06777 R17 2.07320 0.00050 -0.00054 0.00000 -0.00054 2.07265 R18 5.28366 -0.00037 -0.05252 0.00000 -0.05269 5.23096 R19 2.70783 -0.01458 -0.03508 0.00000 -0.03705 2.67078 R20 2.80425 -0.00227 -0.00811 0.00000 -0.00850 2.79575 R21 2.04638 0.00011 0.00262 0.00000 0.00259 2.04897 R22 2.80425 -0.00227 -0.00811 0.00000 -0.00850 2.79575 R23 2.04638 0.00011 0.00262 0.00000 0.00259 2.04897 R24 2.65625 -0.00495 0.00153 0.00000 0.00260 2.65885 R25 2.26355 0.00743 0.01465 0.00000 0.01465 2.27820 R26 2.65625 -0.00495 0.00153 0.00000 0.00260 2.65885 R27 2.26355 0.00743 0.01465 0.00000 0.01465 2.27820 A1 2.05363 0.00230 0.00919 0.00000 0.00932 2.06295 A2 2.09175 0.00065 0.00261 0.00000 0.00256 2.09430 A3 2.11267 -0.00299 -0.01063 0.00000 -0.01074 2.10194 A4 2.07145 -0.00015 0.00495 0.00000 0.00489 2.07634 A5 2.07260 0.00140 -0.00705 0.00000 -0.00709 2.06551 A6 1.76408 -0.00095 -0.01941 0.00000 -0.01961 1.74447 A7 2.02729 -0.00161 0.00971 0.00000 0.00993 2.03722 A8 1.65097 0.00282 0.00795 0.00000 0.00787 1.65884 A9 1.73950 -0.00117 -0.00336 0.00000 -0.00299 1.73651 A10 2.07145 -0.00015 0.00495 0.00000 0.00489 2.07634 A11 2.07260 0.00140 -0.00705 0.00000 -0.00709 2.06551 A12 1.76408 -0.00095 -0.01941 0.00000 -0.01961 1.74447 A13 2.02729 -0.00161 0.00971 0.00000 0.00993 2.03722 A14 1.65097 0.00282 0.00795 0.00000 0.00787 1.65884 A15 1.73950 -0.00117 -0.00336 0.00000 -0.00299 1.73651 A16 2.05363 0.00230 0.00919 0.00000 0.00932 2.06295 A17 2.11267 -0.00299 -0.01063 0.00000 -0.01074 2.10194 A18 2.09175 0.00065 0.00261 0.00000 0.00256 2.09430 A19 1.92053 0.00056 0.00447 0.00000 0.00445 1.92498 A20 1.87509 0.00124 -0.00294 0.00000 -0.00301 1.87209 A21 1.97090 -0.00271 -0.00681 0.00000 -0.00690 1.96400 A22 1.10924 -0.00111 0.00271 0.00000 0.00269 1.11193 A23 1.85238 -0.00070 0.00027 0.00000 0.00027 1.85265 A24 1.94192 0.00101 -0.00230 0.00000 -0.00224 1.93968 A25 0.98493 0.00091 0.00184 0.00000 0.00184 0.98677 A26 1.89778 0.00074 0.00780 0.00000 0.00792 1.90570 A27 2.60366 -0.00028 0.00083 0.00000 0.00075 2.60441 A28 1.77437 -0.00028 -0.00814 0.00000 -0.00817 1.76619 A29 1.97090 -0.00271 -0.00681 0.00000 -0.00690 1.96400 A30 1.92053 0.00056 0.00447 0.00000 0.00445 1.92498 A31 1.87509 0.00124 -0.00294 0.00000 -0.00301 1.87209 A32 1.10924 -0.00111 0.00271 0.00000 0.00269 1.11193 A33 1.94192 0.00101 -0.00230 0.00000 -0.00224 1.93968 A34 1.89778 0.00074 0.00780 0.00000 0.00792 1.90570 A35 1.77437 -0.00028 -0.00814 0.00000 -0.00817 1.76619 A36 1.85238 -0.00070 0.00027 0.00000 0.00027 1.85265 A37 0.98493 0.00091 0.00184 0.00000 0.00184 0.98677 A38 2.60366 -0.00028 0.00083 0.00000 0.00075 2.60441 A39 1.87328 -0.00106 0.00046 0.00000 0.00078 1.87406 A40 1.62655 0.00361 0.10766 0.00000 0.10817 1.73472 A41 1.64010 -0.00087 -0.02101 0.00000 -0.02121 1.61890 A42 1.86594 0.00147 0.00910 0.00000 0.01001 1.87595 A43 2.19003 0.00131 -0.01956 0.00000 -0.01909 2.17095 A44 2.12309 -0.00362 -0.03317 0.00000 -0.03206 2.09102 A45 1.87328 -0.00106 0.00046 0.00000 0.00078 1.87406 A46 1.62655 0.00361 0.10766 0.00000 0.10817 1.73472 A47 1.64010 -0.00087 -0.02101 0.00000 -0.02121 1.61890 A48 1.86594 0.00147 0.00910 0.00000 0.01001 1.87595 A49 2.19003 0.00131 -0.01956 0.00000 -0.01909 2.17095 A50 2.12309 -0.00362 -0.03317 0.00000 -0.03206 2.09102 A51 1.88283 -0.00151 -0.00824 0.00000 -0.00921 1.87362 A52 2.29964 -0.00401 -0.00659 0.00000 -0.00610 2.29354 A53 2.10044 0.00553 0.01475 0.00000 0.01522 2.11566 A54 1.88283 -0.00151 -0.00824 0.00000 -0.00921 1.87362 A55 2.29964 -0.00401 -0.00659 0.00000 -0.00610 2.29354 A56 2.10044 0.00553 0.01475 0.00000 0.01522 2.11566 A57 1.91164 0.00004 0.00401 0.00000 0.00473 1.91638 A58 1.35376 0.00096 0.03234 0.00000 0.03235 1.38611 A59 1.35376 0.00096 0.03234 0.00000 0.03235 1.38611 D1 -0.66301 -0.00187 0.00926 0.00000 0.00905 -0.65395 D2 2.98740 -0.00064 -0.01001 0.00000 -0.01035 2.97705 D3 1.10926 0.00084 0.00845 0.00000 0.00806 1.11732 D4 2.71500 -0.00126 0.00513 0.00000 0.00516 2.72016 D5 0.08222 -0.00002 -0.01414 0.00000 -0.01424 0.06798 D6 -1.79592 0.00146 0.00432 0.00000 0.00417 -1.79175 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.90220 0.00009 -0.00601 0.00000 -0.00582 -2.90802 D9 2.90220 -0.00009 0.00601 0.00000 0.00582 2.90802 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.81481 -0.00021 -0.01880 0.00000 -0.01877 2.79604 D12 -1.45910 -0.00007 -0.01780 0.00000 -0.01781 -1.47690 D13 0.63338 0.00004 -0.01417 0.00000 -0.01413 0.61925 D14 2.23899 0.00056 -0.01946 0.00000 -0.01942 2.21957 D15 -0.82267 -0.00057 -0.00449 0.00000 -0.00452 -0.82718 D16 1.18662 -0.00042 -0.00349 0.00000 -0.00355 1.18306 D17 -3.00409 -0.00032 0.00014 0.00000 0.00012 -3.00397 D18 -1.39849 0.00020 -0.00515 0.00000 -0.00517 -1.40366 D19 0.97724 -0.00074 -0.00204 0.00000 -0.00171 0.97553 D20 2.98652 -0.00059 -0.00103 0.00000 -0.00075 2.98577 D21 -1.20418 -0.00049 0.00259 0.00000 0.00292 -1.20126 D22 0.40142 0.00003 -0.00269 0.00000 -0.00237 0.39905 D23 -0.98042 0.00166 0.00095 0.00000 0.00109 -0.97933 D24 0.91885 0.00431 0.05354 0.00000 0.05253 0.97138 D25 3.04895 0.00098 0.03130 0.00000 0.03118 3.08013 D26 1.12140 0.00208 0.00413 0.00000 0.00418 1.12558 D27 3.02066 0.00472 0.05672 0.00000 0.05563 3.07629 D28 -1.13243 0.00140 0.03448 0.00000 0.03428 -1.09815 D29 -3.11043 0.00087 0.01539 0.00000 0.01572 -3.09471 D30 -1.21117 0.00351 0.06798 0.00000 0.06716 -1.14400 D31 0.91893 0.00019 0.04574 0.00000 0.04582 0.96474 D32 0.66301 0.00187 -0.00926 0.00000 -0.00905 0.65395 D33 -2.71500 0.00126 -0.00513 0.00000 -0.00516 -2.72016 D34 -2.98740 0.00064 0.01001 0.00000 0.01035 -2.97705 D35 -0.08222 0.00002 0.01414 0.00000 0.01424 -0.06798 D36 -1.10926 -0.00084 -0.00845 0.00000 -0.00806 -1.11732 D37 1.79592 -0.00146 -0.00432 0.00000 -0.00417 1.79175 D38 -0.63338 -0.00004 0.01417 0.00000 0.01413 -0.61925 D39 -2.81481 0.00021 0.01880 0.00000 0.01877 -2.79604 D40 1.45910 0.00007 0.01780 0.00000 0.01781 1.47690 D41 -2.23899 -0.00056 0.01946 0.00000 0.01942 -2.21957 D42 3.00409 0.00032 -0.00014 0.00000 -0.00012 3.00397 D43 0.82267 0.00057 0.00449 0.00000 0.00452 0.82718 D44 -1.18662 0.00042 0.00349 0.00000 0.00355 -1.18306 D45 1.39849 -0.00020 0.00515 0.00000 0.00517 1.40366 D46 1.20418 0.00049 -0.00259 0.00000 -0.00292 1.20126 D47 -0.97724 0.00074 0.00204 0.00000 0.00171 -0.97553 D48 -2.98652 0.00059 0.00103 0.00000 0.00075 -2.98577 D49 -0.40142 -0.00003 0.00269 0.00000 0.00237 -0.39905 D50 0.98042 -0.00166 -0.00095 0.00000 -0.00109 0.97933 D51 -0.91885 -0.00431 -0.05354 0.00000 -0.05253 -0.97138 D52 -3.04895 -0.00098 -0.03130 0.00000 -0.03118 -3.08013 D53 -1.12140 -0.00208 -0.00413 0.00000 -0.00418 -1.12558 D54 -3.02066 -0.00472 -0.05672 0.00000 -0.05563 -3.07629 D55 1.13243 -0.00140 -0.03448 0.00000 -0.03428 1.09815 D56 3.11043 -0.00087 -0.01539 0.00000 -0.01572 3.09471 D57 1.21117 -0.00351 -0.06798 0.00000 -0.06716 1.14400 D58 -0.91893 -0.00019 -0.04574 0.00000 -0.04582 -0.96474 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.16976 -0.00053 -0.00099 0.00000 -0.00106 2.16870 D61 -2.07939 -0.00036 0.00274 0.00000 0.00277 -2.07662 D62 1.15226 -0.00141 -0.00028 0.00000 -0.00033 1.15192 D63 -2.16976 0.00053 0.00099 0.00000 0.00106 -2.16870 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.03403 0.00017 0.00373 0.00000 0.00383 2.03787 D66 -1.01751 -0.00088 0.00072 0.00000 0.00073 -1.01678 D67 2.07939 0.00036 -0.00274 0.00000 -0.00277 2.07662 D68 -2.03403 -0.00017 -0.00373 0.00000 -0.00383 -2.03787 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -3.05154 -0.00106 -0.00302 0.00000 -0.00310 -3.05464 D71 -1.15226 0.00141 0.00028 0.00000 0.00033 -1.15192 D72 1.01751 0.00088 -0.00072 0.00000 -0.00073 1.01678 D73 3.05154 0.00106 0.00302 0.00000 0.00310 3.05464 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.94459 0.00146 0.01943 0.00000 0.01912 -0.92547 D76 2.85806 -0.00009 0.01799 0.00000 0.01768 2.87574 D77 -2.33383 0.00061 0.02145 0.00000 0.02125 -2.31258 D78 0.97476 -0.00148 0.01562 0.00000 0.01522 0.98998 D79 0.94459 -0.00146 -0.01943 0.00000 -0.01912 0.92547 D80 -0.97476 0.00148 -0.01562 0.00000 -0.01522 -0.98998 D81 -2.85806 0.00009 -0.01799 0.00000 -0.01768 -2.87574 D82 2.33383 -0.00061 -0.02145 0.00000 -0.02125 2.31258 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 1.72732 0.00415 0.12502 0.00000 0.12503 1.85235 D85 -1.88758 0.00134 0.03775 0.00000 0.03799 -1.84959 D86 -1.72732 -0.00415 -0.12502 0.00000 -0.12503 -1.85235 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.66829 -0.00281 -0.08728 0.00000 -0.08704 2.58125 D89 1.88758 -0.00134 -0.03775 0.00000 -0.03799 1.84959 D90 -2.66829 0.00281 0.08728 0.00000 0.08704 -2.58125 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -1.80661 -0.00023 -0.06821 0.00000 -0.06623 -1.87285 D93 1.30865 0.00029 -0.07123 0.00000 -0.06944 1.23921 D94 0.09922 0.00012 -0.02258 0.00000 -0.02284 0.07637 D95 -3.06870 0.00064 -0.02560 0.00000 -0.02605 -3.09475 D96 2.78965 -0.00100 -0.10095 0.00000 -0.10161 2.68804 D97 -0.37827 -0.00048 -0.10397 0.00000 -0.10481 -0.48309 D98 0.52644 -0.00144 -0.00853 0.00000 -0.00840 0.51804 D99 -1.47359 0.00011 0.01407 0.00000 0.01451 -1.45908 D100 2.20584 0.00179 0.09895 0.00000 0.10058 2.30642 D101 1.80661 0.00023 0.06821 0.00000 0.06623 1.87285 D102 -1.30865 -0.00029 0.07123 0.00000 0.06944 -1.23921 D103 -0.09922 -0.00012 0.02258 0.00000 0.02284 -0.07637 D104 3.06870 -0.00064 0.02560 0.00000 0.02605 3.09475 D105 -2.78965 0.00100 0.10095 0.00000 0.10161 -2.68804 D106 0.37827 0.00048 0.10397 0.00000 0.10481 0.48309 D107 -0.52644 0.00144 0.00853 0.00000 0.00840 -0.51804 D108 1.47359 -0.00011 -0.01407 0.00000 -0.01451 1.45908 D109 -2.20584 -0.00179 -0.09895 0.00000 -0.10058 -2.30642 D110 -0.16502 -0.00014 0.03766 0.00000 0.03811 -0.12690 D111 2.99933 -0.00043 0.04068 0.00000 0.04125 3.04059 D112 0.16502 0.00014 -0.03766 0.00000 -0.03811 0.12690 D113 -2.99933 0.00043 -0.04068 0.00000 -0.04125 -3.04059 Item Value Threshold Converged? Maximum Force 0.025045 0.000450 NO RMS Force 0.003048 0.000300 NO Maximum Displacement 0.339330 0.001800 NO RMS Displacement 0.047225 0.001200 NO Predicted change in Energy=-2.167332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367315 -1.186191 -0.699354 2 6 0 -1.369080 0.052809 -1.363658 3 6 0 -1.369080 0.052809 1.363658 4 6 0 -1.367315 -1.186191 0.699354 5 6 0 -2.179280 1.198546 -0.781575 6 1 0 -1.822239 2.154668 -1.176120 7 1 0 -3.208919 1.085159 -1.142070 8 6 0 -2.179280 1.198546 0.781575 9 1 0 -1.822239 2.154668 1.176120 10 1 0 -3.208919 1.085159 1.142070 11 1 0 -1.212127 0.061931 2.441069 12 1 0 -1.212127 0.061931 -2.441069 13 6 0 0.577702 0.839190 -0.706658 14 6 0 0.577702 0.839190 0.706658 15 6 0 1.448929 -0.270839 -1.151141 16 6 0 1.448929 -0.270839 1.151141 17 8 0 1.863803 -0.965394 0.000000 18 8 0 1.784289 -0.629548 -2.252169 19 8 0 1.784289 -0.629548 2.252169 20 1 0 0.483828 1.729045 -1.319015 21 1 0 0.483828 1.729045 1.319015 22 1 0 -1.149075 -2.097710 -1.249958 23 1 0 -1.149075 -2.097710 1.249958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405854 0.000000 3 C 2.406479 2.727315 0.000000 4 C 1.398707 2.406479 1.405854 0.000000 5 C 2.520520 1.519197 2.563427 2.922227 0.000000 6 H 3.405232 2.158318 3.327707 3.858199 1.094218 7 H 2.957454 2.121287 3.275580 3.455630 1.096800 8 C 2.922227 2.563427 1.519197 2.520520 1.563149 9 H 3.858199 3.327707 2.158318 3.405232 2.207762 10 H 3.455630 3.275580 2.121287 2.957454 2.184816 11 H 3.382920 3.807974 1.088822 2.148363 3.551438 12 H 2.148363 1.088822 3.807974 3.382920 2.231861 13 C 2.808080 2.200000 2.948654 3.140403 2.781312 14 C 3.140403 2.948654 2.200000 2.808080 3.153557 15 C 2.995532 2.844483 3.790796 3.491909 3.931866 16 C 3.491909 3.790796 2.844483 2.995532 4.365590 17 O 3.313302 3.653468 3.653468 3.313302 4.651883 18 O 3.557204 3.346461 4.845983 4.353613 4.605916 19 O 4.353613 4.845983 3.346461 3.557204 5.315582 20 H 3.508463 2.499005 3.666029 3.999893 2.768107 21 H 3.999893 3.666029 2.499005 3.508463 3.433082 22 H 1.087042 2.164731 3.391772 2.162940 3.485112 23 H 2.162940 3.391772 2.164731 1.087042 4.006713 6 7 8 9 10 6 H 0.000000 7 H 1.751539 0.000000 8 C 2.207762 2.184816 0.000000 9 H 2.352239 2.905294 1.094218 0.000000 10 H 2.905294 2.284140 1.096800 1.751539 0.000000 11 H 4.223250 4.227655 2.231861 2.520295 2.592601 12 H 2.520295 2.592601 3.551438 4.223250 4.227655 13 C 2.776796 3.819501 3.153557 3.321905 4.220995 14 C 3.321905 4.220995 2.781312 2.776796 3.819501 15 C 4.072377 4.851223 4.365590 4.690391 5.365920 16 C 4.690391 5.365920 3.931866 4.072377 4.851223 17 O 4.970408 5.589419 4.651883 4.970408 5.589419 18 O 4.681538 5.394875 5.315582 5.701936 6.276401 19 O 5.701936 6.276401 4.605916 4.681538 5.394875 20 H 2.349366 3.752637 3.433082 3.424149 4.484185 21 H 3.424149 4.484185 2.768107 2.349366 3.752637 22 H 4.305963 3.792790 4.006713 4.941834 4.482791 23 H 4.941834 4.482791 3.485112 4.305963 3.792790 11 12 13 14 15 11 H 0.000000 12 H 4.882139 0.000000 13 C 3.703486 2.610709 0.000000 14 C 2.610709 3.703486 1.413317 0.000000 15 C 4.482848 2.975881 1.479448 2.332942 0.000000 16 C 2.975881 4.482848 2.332942 1.479448 2.302281 17 O 4.059010 4.059010 2.325929 2.325929 1.407001 18 O 5.610984 3.080963 2.449826 3.516775 1.205572 19 O 3.080963 5.610984 3.516775 2.449826 3.438554 20 H 4.449018 2.629551 1.084267 2.214499 2.226912 21 H 2.629551 4.449018 2.214499 1.084267 3.321539 22 H 4.276880 2.467138 3.449973 3.928802 3.177553 23 H 2.467138 4.276880 3.928802 3.449973 3.981501 16 17 18 19 20 16 C 0.000000 17 O 1.407001 0.000000 18 O 3.438554 2.278460 0.000000 19 O 1.205572 2.278460 4.504338 0.000000 20 H 3.321539 3.302141 2.850428 4.472976 0.000000 21 H 2.226912 3.302141 4.472976 2.850428 2.638029 22 H 3.981501 3.452820 3.429949 4.798439 4.161153 23 H 3.177553 3.452820 4.798439 3.429949 4.889790 21 22 23 21 H 0.000000 22 H 4.889790 0.000000 23 H 4.161153 2.499915 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470330 -0.929654 0.699354 2 6 0 -0.284372 -1.288302 1.363658 3 6 0 -0.284372 -1.288302 -1.363658 4 6 0 -1.470330 -0.929654 -0.699354 5 6 0 0.579365 -2.394238 0.781575 6 1 0 1.597811 -2.327797 1.176120 7 1 0 0.174145 -3.347554 1.142070 8 6 0 0.579365 -2.394238 -0.781575 9 1 0 1.597811 -2.327797 -1.176120 10 1 0 0.174145 -3.347554 -1.142070 11 1 0 -0.230419 -1.140632 -2.441069 12 1 0 -0.230419 -1.140632 2.441069 13 6 0 1.029537 0.349378 0.706658 14 6 0 1.029537 0.349378 -0.706658 15 6 0 0.217575 1.503466 1.151141 16 6 0 0.217575 1.503466 -1.151141 17 8 0 -0.328005 2.100852 0.000000 18 8 0 -0.029307 1.927952 2.252169 19 8 0 -0.029307 1.927952 -2.252169 20 1 0 1.854617 0.003116 1.319015 21 1 0 1.854617 0.003116 -1.319015 22 1 0 -2.280325 -0.458057 1.249958 23 1 0 -2.280325 -0.458057 -1.249958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208249 0.8520551 0.6466890 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.1548123257 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 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") (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") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986459. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683837464 A.U. after 14 cycles Convg = 0.2789D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001427994 0.000689544 0.005829234 2 6 0.007951753 0.002696845 0.004018942 3 6 0.007951753 0.002696845 -0.004018942 4 6 -0.001427994 0.000689544 -0.005829234 5 6 0.000308097 -0.001809420 0.001887990 6 1 -0.000316015 0.000403659 -0.000184127 7 1 -0.000502869 0.000127506 -0.000330656 8 6 0.000308097 -0.001809420 -0.001887990 9 1 -0.000316015 0.000403659 0.000184127 10 1 -0.000502869 0.000127506 0.000330656 11 1 -0.000401807 0.000474582 -0.000896408 12 1 -0.000401807 0.000474582 0.000896408 13 6 -0.006234238 -0.000722767 -0.000511623 14 6 -0.006234238 -0.000722767 0.000511623 15 6 0.004058452 -0.005736710 -0.001107270 16 6 0.004058452 -0.005736710 0.001107270 17 8 -0.003515834 0.002773230 0.000000000 18 8 -0.001996430 0.003972252 0.006219893 19 8 -0.001996430 0.003972252 -0.006219893 20 1 0.000170129 -0.001619775 -0.000425322 21 1 0.000170129 -0.001619775 0.000425322 22 1 0.000148838 0.000137669 0.000637034 23 1 0.000148838 0.000137669 -0.000637034 ------------------------------------------------------------------- Cartesian Forces: Max 0.007951753 RMS 0.002919020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007687453 RMS 0.001286685 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 ITU= 0 -1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00499 0.00639 0.00792 0.01063 Eigenvalues --- 0.01071 0.01129 0.01179 0.01318 0.01374 Eigenvalues --- 0.01455 0.01606 0.01793 0.01816 0.02136 Eigenvalues --- 0.02221 0.02369 0.02511 0.02606 0.02704 Eigenvalues --- 0.03038 0.03252 0.03741 0.03868 0.04010 Eigenvalues --- 0.04129 0.04237 0.05368 0.05624 0.05733 Eigenvalues --- 0.07224 0.08529 0.09011 0.09483 0.10054 Eigenvalues --- 0.10055 0.11804 0.12274 0.12570 0.13317 Eigenvalues --- 0.14808 0.21186 0.23176 0.25316 0.25771 Eigenvalues --- 0.26036 0.27734 0.28342 0.28635 0.28982 Eigenvalues --- 0.29303 0.31504 0.31755 0.32720 0.37895 Eigenvalues --- 0.40163 0.40172 0.41305 0.57085 0.61254 Eigenvalues --- 0.673581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.31577720D-03 EMin= 2.26283730D-03 Quartic linear search produced a step of 0.00258. Iteration 1 RMS(Cart)= 0.01471399 RMS(Int)= 0.00024731 Iteration 2 RMS(Cart)= 0.00029057 RMS(Int)= 0.00008014 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008014 Iteration 1 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000300 ClnCor: largest displacement from symmetrization is 5.44D-07 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65668 -0.00130 0.00005 0.00703 0.00707 2.66375 R2 2.64317 -0.00769 0.00009 -0.01833 -0.01825 2.62492 R3 2.05421 -0.00040 0.00000 -0.00078 -0.00077 2.05344 R4 2.87087 -0.00129 0.00000 -0.00180 -0.00177 2.86910 R5 2.05758 -0.00094 -0.00001 -0.00291 -0.00292 2.05466 R6 4.15740 -0.00508 0.00000 0.00000 0.00000 4.15740 R7 2.65668 -0.00130 0.00005 0.00703 0.00707 2.66375 R8 2.87087 -0.00129 0.00000 -0.00180 -0.00177 2.86910 R9 2.05758 -0.00094 -0.00001 -0.00291 -0.00292 2.05466 R10 4.15740 -0.00508 0.00000 0.00000 0.00000 4.15740 R11 2.05421 -0.00040 0.00000 -0.00078 -0.00077 2.05344 R12 2.06777 0.00031 0.00000 0.00271 0.00271 2.07049 R13 2.07265 0.00057 0.00000 0.00269 0.00269 2.07534 R14 2.95392 -0.00280 -0.00001 -0.02616 -0.02617 2.92775 R15 5.23096 -0.00151 0.00010 0.02542 0.02555 5.25652 R16 2.06777 0.00031 0.00000 0.00271 0.00271 2.07049 R17 2.07265 0.00057 0.00000 0.00269 0.00269 2.07534 R18 5.23096 -0.00151 0.00010 0.02542 0.02555 5.25652 R19 2.67078 -0.00325 0.00006 -0.00853 -0.00846 2.66232 R20 2.79575 -0.00013 0.00001 0.00473 0.00474 2.80049 R21 2.04897 -0.00053 0.00000 -0.00334 -0.00333 2.04564 R22 2.79575 -0.00013 0.00001 0.00473 0.00474 2.80049 R23 2.04897 -0.00053 0.00000 -0.00334 -0.00333 2.04564 R24 2.65885 -0.00382 0.00000 -0.02654 -0.02654 2.63231 R25 2.27820 -0.00742 -0.00003 -0.01382 -0.01385 2.26435 R26 2.65885 -0.00382 0.00000 -0.02654 -0.02654 2.63231 R27 2.27820 -0.00742 -0.00003 -0.01382 -0.01385 2.26435 A1 2.06295 0.00038 -0.00002 -0.00123 -0.00129 2.06167 A2 2.09430 0.00028 0.00000 0.00067 0.00066 2.09496 A3 2.10194 -0.00074 0.00002 -0.00168 -0.00166 2.10028 A4 2.07634 -0.00026 -0.00001 -0.01189 -0.01202 2.06432 A5 2.06551 0.00022 0.00001 0.00887 0.00874 2.07425 A6 1.74447 -0.00015 0.00003 0.01226 0.01240 1.75686 A7 2.03722 -0.00028 -0.00002 -0.00650 -0.00652 2.03070 A8 1.65884 0.00107 -0.00001 0.00590 0.00593 1.66477 A9 1.73651 -0.00026 0.00001 0.00098 0.00093 1.73744 A10 2.07634 -0.00026 -0.00001 -0.01189 -0.01202 2.06432 A11 2.06551 0.00022 0.00001 0.00887 0.00874 2.07425 A12 1.74447 -0.00015 0.00003 0.01226 0.01240 1.75686 A13 2.03722 -0.00028 -0.00002 -0.00650 -0.00652 2.03070 A14 1.65884 0.00107 -0.00001 0.00590 0.00593 1.66477 A15 1.73651 -0.00026 0.00001 0.00098 0.00093 1.73744 A16 2.06295 0.00038 -0.00002 -0.00123 -0.00129 2.06167 A17 2.10194 -0.00074 0.00002 -0.00168 -0.00166 2.10028 A18 2.09430 0.00028 0.00000 0.00067 0.00066 2.09496 A19 1.92498 -0.00012 -0.00001 0.00036 0.00037 1.92535 A20 1.87209 0.00070 0.00001 -0.00273 -0.00279 1.86930 A21 1.96400 -0.00063 0.00001 0.00191 0.00187 1.96588 A22 1.11193 -0.00097 0.00000 -0.01036 -0.01039 1.10154 A23 1.85265 -0.00029 0.00000 -0.00599 -0.00595 1.84670 A24 1.93968 0.00021 0.00000 -0.00058 -0.00059 1.93909 A25 0.98677 0.00049 0.00000 0.00807 0.00814 0.99491 A26 1.90570 0.00017 -0.00001 0.00659 0.00663 1.91233 A27 2.60441 -0.00022 0.00000 -0.01101 -0.01107 2.59335 A28 1.76619 0.00012 0.00001 0.00567 0.00563 1.77182 A29 1.96400 -0.00063 0.00001 0.00191 0.00187 1.96588 A30 1.92498 -0.00012 -0.00001 0.00036 0.00037 1.92535 A31 1.87209 0.00070 0.00001 -0.00273 -0.00279 1.86930 A32 1.11193 -0.00097 0.00000 -0.01036 -0.01039 1.10154 A33 1.93968 0.00021 0.00000 -0.00058 -0.00059 1.93909 A34 1.90570 0.00017 -0.00001 0.00659 0.00663 1.91233 A35 1.76619 0.00012 0.00001 0.00567 0.00563 1.77182 A36 1.85265 -0.00029 0.00000 -0.00599 -0.00595 1.84670 A37 0.98677 0.00049 0.00000 0.00807 0.00814 0.99491 A38 2.60441 -0.00022 0.00000 -0.01101 -0.01107 2.59335 A39 1.87406 -0.00011 0.00000 -0.00112 -0.00115 1.87291 A40 1.73472 0.00021 -0.00020 0.01169 0.01158 1.74631 A41 1.61890 0.00035 0.00004 -0.00380 -0.00378 1.61512 A42 1.87595 -0.00070 -0.00001 -0.00651 -0.00665 1.86930 A43 2.17095 0.00049 0.00004 0.01602 0.01609 2.18704 A44 2.09102 -0.00006 0.00006 -0.01338 -0.01321 2.07781 A45 1.87406 -0.00011 0.00000 -0.00112 -0.00115 1.87291 A46 1.73472 0.00021 -0.00020 0.01169 0.01158 1.74631 A47 1.61890 0.00035 0.00004 -0.00380 -0.00378 1.61512 A48 1.87595 -0.00070 -0.00001 -0.00651 -0.00665 1.86930 A49 2.17095 0.00049 0.00004 0.01602 0.01609 2.18704 A50 2.09102 -0.00006 0.00006 -0.01338 -0.01321 2.07781 A51 1.87362 0.00094 0.00001 0.00203 0.00173 1.87536 A52 2.29354 -0.00219 0.00001 -0.01382 -0.01372 2.27982 A53 2.11566 0.00125 -0.00003 0.01224 0.01230 2.12796 A54 1.87362 0.00094 0.00001 0.00203 0.00173 1.87536 A55 2.29354 -0.00219 0.00001 -0.01382 -0.01372 2.27982 A56 2.11566 0.00125 -0.00003 0.01224 0.01230 2.12796 A57 1.91638 -0.00054 -0.00001 0.00195 0.00149 1.91787 A58 1.38611 -0.00056 -0.00006 -0.00526 -0.00531 1.38080 A59 1.38611 -0.00056 -0.00006 -0.00526 -0.00531 1.38080 D1 -0.65395 -0.00104 -0.00002 -0.01729 -0.01726 -0.67121 D2 2.97705 -0.00027 0.00002 0.00532 0.00548 2.98253 D3 1.11732 0.00006 -0.00002 -0.00643 -0.00649 1.11083 D4 2.72016 -0.00060 -0.00001 -0.00640 -0.00639 2.71377 D5 0.06798 0.00018 0.00003 0.01622 0.01635 0.08433 D6 -1.79175 0.00050 -0.00001 0.00447 0.00438 -1.78737 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.90802 0.00031 0.00001 0.01062 0.01058 -2.89743 D9 2.90802 -0.00031 -0.00001 -0.01062 -0.01058 2.89743 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.79604 0.00036 0.00003 0.01803 0.01802 2.81406 D12 -1.47690 0.00034 0.00003 0.00961 0.00963 -1.46727 D13 0.61925 0.00064 0.00003 0.01711 0.01712 0.63637 D14 2.21957 0.00069 0.00004 0.01876 0.01873 2.23830 D15 -0.82718 -0.00027 0.00001 0.00005 0.00011 -0.82707 D16 1.18306 -0.00029 0.00001 -0.00837 -0.00828 1.17478 D17 -3.00397 0.00001 0.00000 -0.00086 -0.00079 -3.00476 D18 -1.40366 0.00006 0.00001 0.00078 0.00082 -1.40284 D19 0.97553 -0.00004 0.00000 0.00299 0.00296 0.97849 D20 2.98577 -0.00006 0.00000 -0.00544 -0.00543 2.98034 D21 -1.20126 0.00024 0.00000 0.00207 0.00206 -1.19920 D22 0.39905 0.00029 0.00001 0.00372 0.00367 0.40272 D23 -0.97933 0.00032 0.00000 0.00421 0.00424 -0.97509 D24 0.97138 -0.00040 -0.00010 0.00148 0.00130 0.97268 D25 3.08013 -0.00034 -0.00006 -0.01127 -0.01132 3.06880 D26 1.12558 0.00028 -0.00001 -0.00407 -0.00404 1.12154 D27 3.07629 -0.00043 -0.00011 -0.00680 -0.00698 3.06931 D28 -1.09815 -0.00037 -0.00006 -0.01955 -0.01961 -1.11775 D29 -3.09471 0.00021 -0.00003 -0.00919 -0.00917 -3.10388 D30 -1.14400 -0.00051 -0.00013 -0.01192 -0.01211 -1.15611 D31 0.96474 -0.00045 -0.00008 -0.02467 -0.02473 0.94001 D32 0.65395 0.00104 0.00002 0.01729 0.01726 0.67121 D33 -2.72016 0.00060 0.00001 0.00640 0.00639 -2.71377 D34 -2.97705 0.00027 -0.00002 -0.00532 -0.00548 -2.98253 D35 -0.06798 -0.00018 -0.00003 -0.01622 -0.01635 -0.08433 D36 -1.11732 -0.00006 0.00002 0.00643 0.00649 -1.11083 D37 1.79175 -0.00050 0.00001 -0.00447 -0.00438 1.78737 D38 -0.61925 -0.00064 -0.00003 -0.01711 -0.01712 -0.63637 D39 -2.79604 -0.00036 -0.00003 -0.01803 -0.01802 -2.81406 D40 1.47690 -0.00034 -0.00003 -0.00961 -0.00963 1.46727 D41 -2.21957 -0.00069 -0.00004 -0.01876 -0.01873 -2.23830 D42 3.00397 -0.00001 0.00000 0.00087 0.00079 3.00476 D43 0.82718 0.00027 -0.00001 -0.00005 -0.00011 0.82707 D44 -1.18306 0.00029 -0.00001 0.00837 0.00828 -1.17478 D45 1.40366 -0.00006 -0.00001 -0.00078 -0.00082 1.40284 D46 1.20126 -0.00024 0.00000 -0.00207 -0.00206 1.19920 D47 -0.97553 0.00004 0.00000 -0.00298 -0.00296 -0.97849 D48 -2.98577 0.00006 0.00000 0.00544 0.00543 -2.98034 D49 -0.39905 -0.00029 -0.00001 -0.00372 -0.00367 -0.40272 D50 0.97933 -0.00032 0.00000 -0.00421 -0.00424 0.97509 D51 -0.97138 0.00040 0.00010 -0.00148 -0.00130 -0.97268 D52 -3.08013 0.00034 0.00006 0.01127 0.01132 -3.06880 D53 -1.12558 -0.00028 0.00001 0.00407 0.00404 -1.12154 D54 -3.07629 0.00043 0.00011 0.00680 0.00698 -3.06931 D55 1.09815 0.00037 0.00006 0.01955 0.01961 1.11775 D56 3.09471 -0.00021 0.00003 0.00919 0.00917 3.10388 D57 1.14400 0.00051 0.00013 0.01192 0.01211 1.15611 D58 -0.96474 0.00045 0.00008 0.02467 0.02473 -0.94001 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.16870 -0.00047 0.00000 0.00145 0.00145 2.17015 D61 -2.07662 -0.00060 0.00000 -0.00218 -0.00213 -2.07875 D62 1.15192 -0.00103 0.00000 -0.00909 -0.00914 1.14278 D63 -2.16870 0.00047 0.00000 -0.00145 -0.00145 -2.17015 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.03787 -0.00013 -0.00001 -0.00364 -0.00358 2.03429 D66 -1.01678 -0.00056 0.00000 -0.01054 -0.01058 -1.02736 D67 2.07662 0.00060 0.00000 0.00218 0.00213 2.07875 D68 -2.03787 0.00013 0.00001 0.00364 0.00358 -2.03429 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -3.05464 -0.00043 0.00001 -0.00691 -0.00700 -3.06165 D71 -1.15192 0.00103 0.00000 0.00909 0.00914 -1.14278 D72 1.01678 0.00056 0.00000 0.01054 0.01058 1.02736 D73 3.05464 0.00043 -0.00001 0.00691 0.00700 3.06165 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.92547 0.00036 -0.00004 -0.01448 -0.01450 -0.93996 D76 2.87574 -0.00025 -0.00003 -0.01959 -0.01956 2.85618 D77 -2.31258 0.00044 -0.00004 0.00097 0.00074 -2.31183 D78 0.98998 -0.00043 -0.00003 -0.01526 -0.01534 0.97464 D79 0.92547 -0.00036 0.00004 0.01448 0.01450 0.93996 D80 -0.98998 0.00043 0.00003 0.01526 0.01534 -0.97464 D81 -2.87574 0.00025 0.00003 0.01959 0.01956 -2.85618 D82 2.31258 -0.00044 0.00004 -0.00097 -0.00074 2.31183 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 1.85235 -0.00010 -0.00023 0.01001 0.00980 1.86215 D85 -1.84959 -0.00064 -0.00007 -0.00244 -0.00250 -1.85209 D86 -1.85235 0.00010 0.00023 -0.01001 -0.00980 -1.86215 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.58125 -0.00054 0.00016 -0.01245 -0.01230 2.56895 D89 1.84959 0.00064 0.00007 0.00244 0.00250 1.85209 D90 -2.58125 0.00054 -0.00016 0.01245 0.01230 -2.56895 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -1.87285 0.00053 0.00013 0.02723 0.02728 -1.84556 D93 1.23921 0.00072 0.00013 0.04580 0.04585 1.28507 D94 0.07637 0.00029 0.00004 0.02876 0.02865 0.10502 D95 -3.09475 0.00048 0.00005 0.04734 0.04722 -3.04753 D96 2.68804 0.00000 0.00018 0.02805 0.02825 2.71628 D97 -0.48309 0.00018 0.00019 0.04662 0.04682 -0.43627 D98 0.51804 0.00002 0.00002 0.00283 0.00272 0.52076 D99 -1.45908 -0.00029 -0.00002 0.00160 0.00148 -1.45759 D100 2.30642 0.00047 -0.00018 0.01184 0.01164 2.31806 D101 1.87285 -0.00053 -0.00013 -0.02723 -0.02728 1.84556 D102 -1.23921 -0.00072 -0.00013 -0.04580 -0.04585 -1.28507 D103 -0.07637 -0.00029 -0.00004 -0.02876 -0.02865 -0.10502 D104 3.09475 -0.00048 -0.00005 -0.04734 -0.04722 3.04753 D105 -2.68804 0.00000 -0.00018 -0.02805 -0.02825 -2.71628 D106 0.48309 -0.00018 -0.00019 -0.04662 -0.04682 0.43627 D107 -0.51804 -0.00002 -0.00002 -0.00283 -0.00272 -0.52076 D108 1.45908 0.00029 0.00002 -0.00160 -0.00148 1.45759 D109 -2.30642 -0.00047 0.00018 -0.01184 -0.01164 -2.31806 D110 -0.12690 -0.00046 -0.00007 -0.04839 -0.04842 -0.17533 D111 3.04059 -0.00055 -0.00007 -0.06417 -0.06452 2.97607 D112 0.12690 0.00046 0.00007 0.04839 0.04842 0.17533 D113 -3.04059 0.00055 0.00007 0.06417 0.06452 -2.97607 Item Value Threshold Converged? Maximum Force 0.007420 0.000450 NO RMS Force 0.001143 0.000300 NO Maximum Displacement 0.084136 0.001800 NO RMS Displacement 0.014809 0.001200 NO Predicted change in Energy=-6.882534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388060 -1.188869 -0.694525 2 6 0 -1.368390 0.054131 -1.358999 3 6 0 -1.368390 0.054131 1.358999 4 6 0 -1.388060 -1.188869 0.694525 5 6 0 -2.182019 1.195033 -0.774650 6 1 0 -1.829640 2.154556 -1.169113 7 1 0 -3.210383 1.079853 -1.142481 8 6 0 -2.182019 1.195033 0.774650 9 1 0 -1.829640 2.154556 1.169113 10 1 0 -3.210383 1.079853 1.142481 11 1 0 -1.217256 0.071093 2.435588 12 1 0 -1.217256 0.071093 -2.435588 13 6 0 0.581529 0.834735 -0.704421 14 6 0 0.581529 0.834735 0.704421 15 6 0 1.463480 -0.273601 -1.140248 16 6 0 1.463480 -0.273601 1.140248 17 8 0 1.845066 -0.976852 0.000000 18 8 0 1.828812 -0.595530 -2.235089 19 8 0 1.828812 -0.595530 2.235089 20 1 0 0.493779 1.713753 -1.330078 21 1 0 0.493779 1.713753 1.330078 22 1 0 -1.175771 -2.102365 -1.243366 23 1 0 -1.175771 -2.102365 1.243366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409597 0.000000 3 C 2.400500 2.717999 0.000000 4 C 1.389049 2.400500 1.409597 0.000000 5 C 2.513917 1.518260 2.552667 2.910641 0.000000 6 H 3.405689 2.158840 3.319019 3.853133 1.095654 7 H 2.944253 2.119416 3.271459 3.441301 1.098225 8 C 2.910641 2.552667 1.518260 2.513917 1.549299 9 H 3.853133 3.319019 2.158840 3.405689 2.196149 10 H 3.441301 3.271459 2.119416 2.944253 2.178574 11 H 3.378503 3.797634 1.087277 2.155917 3.535482 12 H 2.155917 1.087277 3.797634 3.378503 2.225472 13 C 2.823889 2.199999 2.944355 3.151397 2.787820 14 C 3.151397 2.944355 2.199999 2.823889 3.155100 15 C 3.027815 2.859152 3.791191 3.512177 3.947178 16 C 3.512177 3.791191 2.859152 3.027815 4.371885 17 O 3.313671 3.638146 3.638146 3.313671 4.640536 18 O 3.615751 3.378120 4.854033 4.391236 4.628797 19 O 4.391236 4.854033 3.378120 3.615751 5.324604 20 H 3.517167 2.494565 3.667854 4.008185 2.781630 21 H 4.008185 3.667854 2.494565 3.517167 3.443667 22 H 1.086632 2.168168 3.385245 2.152896 3.479233 23 H 2.152896 3.385245 2.168168 1.086632 3.994716 6 7 8 9 10 6 H 0.000000 7 H 1.749898 0.000000 8 C 2.196149 2.178574 0.000000 9 H 2.338227 2.899121 1.095654 0.000000 10 H 2.899121 2.284961 1.098225 1.749898 0.000000 11 H 4.208290 4.218142 2.225472 2.513919 2.581139 12 H 2.513919 2.581139 3.535482 4.208290 4.218142 13 C 2.787759 3.824993 3.155100 3.326529 4.224893 14 C 3.326529 4.224893 2.787820 2.787759 3.824993 15 C 4.091629 4.865885 4.371885 4.698270 5.374726 16 C 4.698270 5.374726 3.947178 4.091629 4.865885 17 O 4.967495 5.576097 4.640536 4.967495 5.576097 18 O 4.699314 5.421641 5.324604 5.704020 6.293518 19 O 5.704020 6.293518 4.628797 4.699314 5.421641 20 H 2.370336 3.762690 3.443667 3.440718 4.498465 21 H 3.440718 4.498465 2.781630 2.370336 3.762690 22 H 4.307486 3.778404 3.994716 4.936495 4.467485 23 H 4.936495 4.467485 3.479233 4.307486 3.778404 11 12 13 14 15 11 H 0.000000 12 H 4.871175 0.000000 13 C 3.698436 2.610692 0.000000 14 C 2.610692 3.698436 1.408842 0.000000 15 C 4.482383 2.997176 1.481956 2.325737 0.000000 16 C 2.997176 4.482383 2.325737 1.481956 2.280495 17 O 4.050690 4.050690 2.318315 2.318315 1.392959 18 O 5.615883 3.124598 2.438098 3.498871 1.198242 19 O 3.124598 5.615883 3.498871 2.438098 3.410280 20 H 4.450417 2.616892 1.082506 2.218008 2.219445 21 H 2.616892 4.450417 2.218008 1.082506 3.315480 22 H 4.273212 2.479321 3.464841 3.938088 3.212578 23 H 2.479321 4.273212 3.938088 3.464841 3.998955 16 17 18 19 20 16 C 0.000000 17 O 1.392959 0.000000 18 O 3.410280 2.267443 0.000000 19 O 1.198242 2.267443 4.470179 0.000000 20 H 3.315480 3.291571 2.816762 4.452586 0.000000 21 H 2.219445 3.291571 4.452586 2.816762 2.660156 22 H 3.998955 3.455169 3.504509 4.837119 4.166254 23 H 3.212578 3.455169 4.837119 3.504509 4.896200 21 22 23 21 H 0.000000 22 H 4.896200 0.000000 23 H 4.166254 2.486732 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473177 -0.967665 0.694525 2 6 0 -0.273788 -1.294626 1.358999 3 6 0 -0.273788 -1.294626 -1.358999 4 6 0 -1.473177 -0.967665 -0.694525 5 6 0 0.595675 -2.393572 0.774650 6 1 0 1.615354 -2.322087 1.169113 7 1 0 0.198911 -3.349279 1.142481 8 6 0 0.595675 -2.393572 -0.774650 9 1 0 1.615354 -2.322087 -1.169113 10 1 0 0.198911 -3.349279 -1.142481 11 1 0 -0.215445 -1.154180 -2.435588 12 1 0 -0.215445 -1.154180 2.435588 13 6 0 1.018538 0.361096 0.704421 14 6 0 1.018538 0.361096 -0.704421 15 6 0 0.199364 1.516606 1.140248 16 6 0 0.199364 1.516606 -1.140248 17 8 0 -0.369943 2.078797 0.000000 18 8 0 -0.008202 1.957085 2.235089 19 8 0 -0.008202 1.957085 -2.235089 20 1 0 1.838429 0.032233 1.330078 21 1 0 1.838429 0.032233 -1.330078 22 1 0 -2.291533 -0.509587 1.243366 23 1 0 -2.291533 -0.509587 -1.243366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2314347 0.8437915 0.6454050 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.8357255182 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 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") (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") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986459. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.684159315 A.U. after 13 cycles Convg = 0.4947D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000803174 0.002571963 -0.002757754 2 6 0.007294628 0.001292611 0.005047570 3 6 0.007294628 0.001292611 -0.005047570 4 6 0.000803174 0.002571963 0.002757754 5 6 -0.000188229 0.000270279 -0.004415998 6 1 -0.000208375 -0.000335414 -0.000143940 7 1 0.000116392 0.000032370 0.000122997 8 6 -0.000188229 0.000270279 0.004415998 9 1 -0.000208375 -0.000335414 0.000143940 10 1 0.000116392 0.000032370 -0.000122997 11 1 0.000029281 -0.000415889 0.000025114 12 1 0.000029281 -0.000415889 -0.000025114 13 6 -0.007412438 -0.002615685 -0.004212627 14 6 -0.007412438 -0.002615685 0.004212627 15 6 -0.003539546 0.004049411 0.002471254 16 6 -0.003539546 0.004049411 -0.002471254 17 8 0.003170440 -0.005487078 0.000000000 18 8 0.001849005 -0.002034154 -0.005635448 19 8 0.001849005 -0.002034154 0.005635448 20 1 -0.000137810 0.000109261 -0.000140184 21 1 -0.000137810 0.000109261 0.000140184 22 1 -0.000191301 -0.000181212 0.000072019 23 1 -0.000191301 -0.000181212 -0.000072019 ------------------------------------------------------------------- Cartesian Forces: Max 0.007412438 RMS 0.002895781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006586644 RMS 0.001177146 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 8 10 11 DE= -3.22D-04 DEPred=-6.88D-04 R= 4.68D-01 Trust test= 4.68D-01 RLast= 2.21D-01 DXMaxT set to 1.20D+00 ITU= 0 0 -1 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00424 0.00639 0.00791 0.01063 Eigenvalues --- 0.01073 0.01129 0.01193 0.01344 0.01374 Eigenvalues --- 0.01547 0.01606 0.01817 0.01875 0.02130 Eigenvalues --- 0.02242 0.02358 0.02497 0.02603 0.03037 Eigenvalues --- 0.03049 0.03387 0.03751 0.03876 0.04026 Eigenvalues --- 0.04109 0.04245 0.05373 0.05610 0.05730 Eigenvalues --- 0.07217 0.08520 0.09393 0.09439 0.10032 Eigenvalues --- 0.10038 0.11799 0.12576 0.13347 0.13709 Eigenvalues --- 0.15668 0.21412 0.23167 0.25268 0.25746 Eigenvalues --- 0.25982 0.27388 0.28340 0.28604 0.28979 Eigenvalues --- 0.29287 0.30285 0.32285 0.32670 0.36978 Eigenvalues --- 0.40163 0.40170 0.40549 0.57311 0.67358 Eigenvalues --- 0.724761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.26312088D-04 EMin= 2.26347570D-03 Quartic linear search produced a step of -0.33773. Iteration 1 RMS(Cart)= 0.01954357 RMS(Int)= 0.00033033 Iteration 2 RMS(Cart)= 0.00033649 RMS(Int)= 0.00008775 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008775 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000021 ClnCor: largest displacement from symmetrization is 1.18D-06 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66375 -0.00292 -0.00239 -0.01685 -0.01921 2.64455 R2 2.62492 0.00096 0.00616 -0.00777 -0.00153 2.62339 R3 2.05344 0.00008 0.00026 -0.00032 -0.00006 2.05338 R4 2.86910 -0.00019 0.00060 -0.00196 -0.00138 2.86772 R5 2.05466 0.00002 0.00099 0.00061 0.00160 2.05625 R6 4.15740 -0.00659 0.00000 0.00000 0.00000 4.15740 R7 2.66375 -0.00292 -0.00239 -0.01685 -0.01921 2.64455 R8 2.86910 -0.00019 0.00060 -0.00196 -0.00138 2.86772 R9 2.05466 0.00002 0.00099 0.00061 0.00160 2.05625 R10 4.15740 -0.00659 0.00000 0.00000 0.00000 4.15740 R11 2.05344 0.00008 0.00026 -0.00032 -0.00006 2.05338 R12 2.07049 -0.00032 -0.00092 -0.00072 -0.00164 2.06885 R13 2.07534 -0.00015 -0.00091 -0.00065 -0.00156 2.07378 R14 2.92775 0.00303 0.00884 0.02319 0.03195 2.95970 R15 5.25652 -0.00187 -0.00863 0.02453 0.01589 5.27241 R16 2.07049 -0.00032 -0.00092 -0.00072 -0.00164 2.06885 R17 2.07534 -0.00015 -0.00091 -0.00065 -0.00156 2.07378 R18 5.25652 -0.00187 -0.00863 0.02453 0.01589 5.27241 R19 2.66232 0.00287 0.00286 -0.00636 -0.00326 2.65906 R20 2.80049 0.00059 -0.00160 -0.00436 -0.00588 2.79461 R21 2.04564 0.00081 0.00112 -0.00068 0.00043 2.04607 R22 2.80049 0.00059 -0.00160 -0.00436 -0.00588 2.79461 R23 2.04564 0.00081 0.00112 -0.00068 0.00043 2.04607 R24 2.63231 0.00407 0.00896 0.00639 0.01516 2.64747 R25 2.26435 0.00626 0.00468 0.00481 0.00949 2.27384 R26 2.63231 0.00407 0.00896 0.00639 0.01516 2.64747 R27 2.26435 0.00626 0.00468 0.00481 0.00949 2.27384 A1 2.06167 0.00025 0.00043 0.00043 0.00087 2.06254 A2 2.09496 0.00006 -0.00022 0.00399 0.00377 2.09873 A3 2.10028 -0.00029 0.00056 -0.00590 -0.00533 2.09495 A4 2.06432 0.00032 0.00406 0.00451 0.00860 2.07292 A5 2.07425 -0.00018 -0.00295 -0.00118 -0.00412 2.07014 A6 1.75686 -0.00090 -0.00419 -0.00037 -0.00462 1.75224 A7 2.03070 -0.00020 0.00220 -0.00223 -0.00003 2.03067 A8 1.66477 0.00108 -0.00200 0.00790 0.00590 1.67067 A9 1.73744 -0.00002 -0.00032 -0.00956 -0.00990 1.72754 A10 2.06432 0.00032 0.00406 0.00451 0.00860 2.07292 A11 2.07425 -0.00018 -0.00295 -0.00118 -0.00412 2.07014 A12 1.75686 -0.00090 -0.00419 -0.00037 -0.00462 1.75224 A13 2.03070 -0.00020 0.00220 -0.00223 -0.00003 2.03067 A14 1.66477 0.00108 -0.00200 0.00790 0.00590 1.67067 A15 1.73744 -0.00002 -0.00032 -0.00956 -0.00990 1.72754 A16 2.06167 0.00025 0.00043 0.00043 0.00087 2.06254 A17 2.10028 -0.00029 0.00056 -0.00590 -0.00533 2.09495 A18 2.09496 0.00006 -0.00022 0.00399 0.00377 2.09873 A19 1.92535 -0.00023 -0.00013 0.00205 0.00191 1.92726 A20 1.86930 0.00090 0.00094 0.00459 0.00555 1.87485 A21 1.96588 -0.00066 -0.00063 -0.00818 -0.00876 1.95712 A22 1.10154 -0.00100 0.00351 -0.00928 -0.00575 1.09578 A23 1.84670 -0.00021 0.00201 0.00082 0.00281 1.84951 A24 1.93909 0.00032 0.00020 0.00263 0.00280 1.94189 A25 0.99491 0.00039 -0.00275 0.00683 0.00406 0.99896 A26 1.91233 -0.00006 -0.00224 -0.00130 -0.00358 1.90875 A27 2.59335 -0.00007 0.00374 0.00043 0.00418 2.59753 A28 1.77182 0.00018 -0.00190 0.00227 0.00036 1.77219 A29 1.96588 -0.00066 -0.00063 -0.00818 -0.00876 1.95712 A30 1.92535 -0.00023 -0.00013 0.00205 0.00191 1.92726 A31 1.86930 0.00090 0.00094 0.00459 0.00555 1.87485 A32 1.10154 -0.00100 0.00351 -0.00928 -0.00575 1.09578 A33 1.93909 0.00032 0.00020 0.00263 0.00280 1.94189 A34 1.91233 -0.00006 -0.00224 -0.00130 -0.00358 1.90875 A35 1.77182 0.00018 -0.00190 0.00227 0.00036 1.77219 A36 1.84670 -0.00021 0.00201 0.00082 0.00281 1.84951 A37 0.99491 0.00039 -0.00275 0.00683 0.00406 0.99896 A38 2.59335 -0.00007 0.00374 0.00043 0.00418 2.59753 A39 1.87291 0.00005 0.00039 -0.00193 -0.00155 1.87136 A40 1.74631 -0.00079 -0.00391 -0.03313 -0.03710 1.70920 A41 1.61512 0.00062 0.00128 -0.00320 -0.00189 1.61322 A42 1.86930 0.00022 0.00225 0.00079 0.00287 1.87217 A43 2.18704 0.00010 -0.00543 0.01902 0.01348 2.20051 A44 2.07781 -0.00034 0.00446 0.00024 0.00414 2.08195 A45 1.87291 0.00005 0.00039 -0.00193 -0.00155 1.87136 A46 1.74631 -0.00079 -0.00391 -0.03313 -0.03710 1.70920 A47 1.61512 0.00062 0.00128 -0.00320 -0.00189 1.61322 A48 1.86930 0.00022 0.00225 0.00079 0.00287 1.87217 A49 2.18704 0.00010 -0.00543 0.01902 0.01348 2.20051 A50 2.07781 -0.00034 0.00446 0.00024 0.00414 2.08195 A51 1.87536 0.00053 -0.00059 -0.00019 -0.00060 1.87476 A52 2.27982 0.00003 0.00463 -0.00631 -0.00174 2.27808 A53 2.12796 -0.00056 -0.00415 0.00657 0.00235 2.13031 A54 1.87536 0.00053 -0.00059 -0.00019 -0.00060 1.87476 A55 2.27982 0.00003 0.00463 -0.00631 -0.00174 2.27808 A56 2.12796 -0.00056 -0.00415 0.00657 0.00235 2.13031 A57 1.91787 -0.00150 -0.00050 -0.01004 -0.01061 1.90726 A58 1.38080 -0.00083 0.00179 -0.00297 -0.00117 1.37963 A59 1.38080 -0.00083 0.00179 -0.00297 -0.00117 1.37963 D1 -0.67121 -0.00040 0.00583 -0.00804 -0.00218 -0.67339 D2 2.98253 -0.00022 -0.00185 -0.00971 -0.01155 2.97098 D3 1.11083 0.00044 0.00219 0.00242 0.00467 1.11551 D4 2.71377 -0.00044 0.00216 -0.00047 0.00169 2.71546 D5 0.08433 -0.00026 -0.00552 -0.00215 -0.00768 0.07665 D6 -1.78737 0.00040 -0.00148 0.00999 0.00855 -1.77882 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.89743 -0.00009 -0.00357 0.00616 0.00255 -2.89488 D9 2.89743 0.00009 0.00357 -0.00616 -0.00255 2.89488 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.81406 -0.00018 -0.00608 0.00375 -0.00233 2.81173 D12 -1.46727 -0.00006 -0.00325 0.00828 0.00505 -1.46222 D13 0.63637 0.00007 -0.00578 0.00479 -0.00098 0.63538 D14 2.23830 0.00021 -0.00633 0.00781 0.00153 2.23983 D15 -0.82707 -0.00035 -0.00004 0.00562 0.00557 -0.82151 D16 1.17478 -0.00023 0.00280 0.01016 0.01295 1.18773 D17 -3.00476 -0.00010 0.00027 0.00666 0.00691 -2.99785 D18 -1.40284 0.00004 -0.00028 0.00968 0.00943 -1.39341 D19 0.97849 0.00016 -0.00100 -0.00152 -0.00256 0.97593 D20 2.98034 0.00028 0.00183 0.00301 0.00482 2.98516 D21 -1.19920 0.00041 -0.00070 -0.00048 -0.00121 -1.20041 D22 0.40272 0.00055 -0.00124 0.00254 0.00130 0.40403 D23 -0.97509 -0.00015 -0.00143 -0.00055 -0.00200 -0.97709 D24 0.97268 -0.00021 -0.00044 -0.01372 -0.01399 0.95870 D25 3.06880 -0.00054 0.00382 -0.01932 -0.01541 3.05340 D26 1.12154 0.00028 0.00137 0.00622 0.00753 1.12907 D27 3.06931 0.00022 0.00236 -0.00695 -0.00445 3.06486 D28 -1.11775 -0.00011 0.00662 -0.01255 -0.00587 -1.12363 D29 -3.10388 0.00033 0.00310 0.00395 0.00695 -3.09693 D30 -1.15611 0.00027 0.00409 -0.00923 -0.00504 -1.16115 D31 0.94001 -0.00006 0.00835 -0.01482 -0.00646 0.93355 D32 0.67121 0.00040 -0.00583 0.00804 0.00218 0.67339 D33 -2.71377 0.00044 -0.00216 0.00047 -0.00169 -2.71546 D34 -2.98253 0.00022 0.00185 0.00971 0.01155 -2.97098 D35 -0.08433 0.00026 0.00552 0.00215 0.00768 -0.07665 D36 -1.11083 -0.00044 -0.00219 -0.00242 -0.00467 -1.11551 D37 1.78737 -0.00040 0.00148 -0.00999 -0.00855 1.77882 D38 -0.63637 -0.00007 0.00578 -0.00479 0.00098 -0.63538 D39 -2.81406 0.00018 0.00608 -0.00375 0.00233 -2.81173 D40 1.46727 0.00006 0.00325 -0.00828 -0.00505 1.46222 D41 -2.23830 -0.00021 0.00633 -0.00781 -0.00153 -2.23983 D42 3.00476 0.00010 -0.00027 -0.00666 -0.00691 2.99785 D43 0.82707 0.00035 0.00004 -0.00562 -0.00557 0.82151 D44 -1.17478 0.00023 -0.00280 -0.01016 -0.01295 -1.18773 D45 1.40284 -0.00004 0.00028 -0.00968 -0.00943 1.39341 D46 1.19920 -0.00041 0.00070 0.00048 0.00121 1.20041 D47 -0.97849 -0.00016 0.00100 0.00152 0.00256 -0.97593 D48 -2.98034 -0.00028 -0.00183 -0.00301 -0.00482 -2.98516 D49 -0.40272 -0.00055 0.00124 -0.00254 -0.00130 -0.40403 D50 0.97509 0.00015 0.00143 0.00055 0.00200 0.97709 D51 -0.97268 0.00021 0.00044 0.01372 0.01399 -0.95870 D52 -3.06880 0.00054 -0.00382 0.01932 0.01541 -3.05340 D53 -1.12154 -0.00028 -0.00137 -0.00622 -0.00753 -1.12907 D54 -3.06931 -0.00022 -0.00236 0.00695 0.00445 -3.06486 D55 1.11775 0.00011 -0.00662 0.01255 0.00587 1.12363 D56 3.10388 -0.00033 -0.00310 -0.00395 -0.00695 3.09693 D57 1.15611 -0.00027 -0.00409 0.00923 0.00504 1.16115 D58 -0.94001 0.00006 -0.00835 0.01482 0.00646 -0.93355 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.17015 -0.00056 -0.00049 -0.00143 -0.00192 2.16822 D61 -2.07875 -0.00066 0.00072 0.00033 0.00098 -2.07777 D62 1.14278 -0.00104 0.00309 -0.00951 -0.00640 1.13638 D63 -2.17015 0.00056 0.00049 0.00143 0.00192 -2.16822 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.03429 -0.00010 0.00121 0.00176 0.00290 2.03719 D66 -1.02736 -0.00048 0.00357 -0.00808 -0.00448 -1.03184 D67 2.07875 0.00066 -0.00072 -0.00033 -0.00098 2.07777 D68 -2.03429 0.00010 -0.00121 -0.00176 -0.00290 -2.03719 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -3.06165 -0.00038 0.00237 -0.00984 -0.00738 -3.06903 D71 -1.14278 0.00104 -0.00309 0.00951 0.00640 -1.13638 D72 1.02736 0.00048 -0.00357 0.00808 0.00448 1.03184 D73 3.06165 0.00038 -0.00237 0.00984 0.00738 3.06903 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.93996 0.00088 0.00490 -0.00838 -0.00342 -0.94339 D76 2.85618 0.00029 0.00661 -0.01716 -0.01051 2.84567 D77 -2.31183 0.00071 -0.00025 -0.00118 -0.00129 -2.31312 D78 0.97464 0.00001 0.00518 -0.01893 -0.01364 0.96099 D79 0.93996 -0.00088 -0.00490 0.00838 0.00342 0.94339 D80 -0.97464 -0.00001 -0.00518 0.01893 0.01364 -0.96099 D81 -2.85618 -0.00029 -0.00661 0.01716 0.01051 -2.84567 D82 2.31183 -0.00071 0.00025 0.00118 0.00129 2.31312 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 1.86215 -0.00077 -0.00331 -0.03779 -0.04115 1.82100 D85 -1.85209 -0.00092 0.00084 -0.00420 -0.00334 -1.85542 D86 -1.86215 0.00077 0.00331 0.03779 0.04115 -1.82100 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.56895 -0.00015 0.00415 0.03360 0.03781 2.60676 D89 1.85209 0.00092 -0.00084 0.00420 0.00334 1.85542 D90 -2.56895 0.00015 -0.00415 -0.03360 -0.03781 -2.60676 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -1.84556 0.00024 -0.00921 0.04182 0.03258 -1.81299 D93 1.28507 0.00007 -0.01549 0.04960 0.03407 1.31914 D94 0.10502 0.00005 -0.00967 0.02664 0.01712 0.12214 D95 -3.04753 -0.00013 -0.01595 0.03443 0.01861 -3.02892 D96 2.71628 0.00007 -0.00954 0.06501 0.05554 2.77183 D97 -0.43627 -0.00011 -0.01581 0.07280 0.05704 -0.37923 D98 0.52076 0.00023 -0.00092 0.00034 -0.00058 0.52019 D99 -1.45759 -0.00036 -0.00050 -0.00141 -0.00190 -1.45949 D100 2.31806 -0.00038 -0.00393 -0.03981 -0.04392 2.27414 D101 1.84556 -0.00024 0.00921 -0.04182 -0.03258 1.81299 D102 -1.28507 -0.00007 0.01549 -0.04960 -0.03407 -1.31914 D103 -0.10502 -0.00005 0.00967 -0.02664 -0.01712 -0.12214 D104 3.04753 0.00013 0.01595 -0.03443 -0.01861 3.02892 D105 -2.71628 -0.00007 0.00954 -0.06501 -0.05554 -2.77183 D106 0.43627 0.00011 0.01581 -0.07280 -0.05704 0.37923 D107 -0.52076 -0.00023 0.00092 -0.00034 0.00058 -0.52019 D108 1.45759 0.00036 0.00050 0.00141 0.00190 1.45949 D109 -2.31806 0.00038 0.00393 0.03981 0.04392 -2.27414 D110 -0.17533 0.00012 0.01635 -0.04346 -0.02708 -0.20241 D111 2.97607 0.00027 0.02179 -0.05033 -0.02839 2.94767 D112 0.17533 -0.00012 -0.01635 0.04346 0.02708 0.20241 D113 -2.97607 -0.00027 -0.02179 0.05033 0.02839 -2.94767 Item Value Threshold Converged? Maximum Force 0.006257 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 0.139912 0.001800 NO RMS Displacement 0.019593 0.001200 NO Predicted change in Energy=-3.319462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360611 -1.176363 -0.694120 2 6 0 -1.357112 0.057249 -1.354881 3 6 0 -1.357112 0.057249 1.354881 4 6 0 -1.360611 -1.176363 0.694120 5 6 0 -2.183466 1.194397 -0.783102 6 1 0 -1.838461 2.154560 -1.180110 7 1 0 -3.211165 1.068977 -1.146956 8 6 0 -2.183466 1.194397 0.783102 9 1 0 -1.838461 2.154560 1.180110 10 1 0 -3.211165 1.068977 1.146956 11 1 0 -1.194881 0.071605 2.430746 12 1 0 -1.194881 0.071605 -2.430746 13 6 0 0.588606 0.850952 -0.703557 14 6 0 0.588606 0.850952 0.703557 15 6 0 1.429151 -0.283845 -1.142529 16 6 0 1.429151 -0.283845 1.142529 17 8 0 1.771028 -1.019026 0.000000 18 8 0 1.795597 -0.605806 -2.242485 19 8 0 1.795597 -0.605806 2.242485 20 1 0 0.498903 1.721402 -1.341197 21 1 0 0.498903 1.721402 1.341197 22 1 0 -1.133459 -2.089250 -1.237944 23 1 0 -1.133459 -2.089250 1.237944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399434 0.000000 3 C 2.391697 2.709761 0.000000 4 C 1.388241 2.391697 1.399434 0.000000 5 C 2.511078 1.517530 2.558698 2.912006 0.000000 6 H 3.399938 2.158925 3.325145 3.851770 1.094787 7 H 2.944684 2.122343 3.274186 3.443206 1.097399 8 C 2.912006 2.558698 1.517530 2.511078 1.566204 9 H 3.851770 3.325145 2.158925 3.399938 2.212497 10 H 3.443206 3.274186 2.122343 2.944684 2.190210 11 H 3.368929 3.789129 1.088123 2.144939 3.544966 12 H 2.144939 1.088123 3.789129 3.368929 2.225465 13 C 2.812391 2.200001 2.941589 3.140534 2.794399 14 C 3.140534 2.941589 2.200001 2.812391 3.164252 15 C 2.963179 2.815084 3.757214 3.457259 3.919871 16 C 3.457259 3.757214 2.815084 2.963179 4.352500 17 O 3.211498 3.574818 3.574818 3.211498 4.598969 18 O 3.561548 3.341715 4.829105 4.348659 4.604723 19 O 4.348659 4.829105 3.341715 3.561548 5.312989 20 H 3.503363 2.492867 3.671925 3.999670 2.790038 21 H 3.999670 3.671925 2.492867 3.503363 3.462007 22 H 1.086602 2.161285 3.373458 2.148914 3.477317 23 H 2.148914 3.373458 2.161285 1.086602 3.996183 6 7 8 9 10 6 H 0.000000 7 H 1.750402 0.000000 8 C 2.212497 2.190210 0.000000 9 H 2.360220 2.911708 1.094787 0.000000 10 H 2.911708 2.293912 1.097399 1.750402 0.000000 11 H 4.217959 4.226122 2.225465 2.513362 2.590033 12 H 2.513362 2.590033 3.544966 4.217959 4.226122 13 C 2.795917 3.831762 3.164252 3.337402 4.232044 14 C 3.337402 4.232044 2.794399 2.795917 3.831762 15 C 4.077317 4.833496 4.352500 4.692308 5.348308 16 C 4.692308 5.348308 3.919871 4.077317 4.833496 17 O 4.949012 5.522455 4.598969 4.949012 5.522455 18 O 4.685578 5.391915 5.312989 5.704398 6.273825 19 O 5.704398 6.273825 4.604723 4.685578 5.391915 20 H 2.382614 3.772002 3.462007 3.465240 4.514552 21 H 3.465240 4.514552 2.790038 2.382614 3.772002 22 H 4.302360 3.781474 3.996183 4.934971 4.469789 23 H 4.934971 4.469789 3.477317 4.302360 3.781474 11 12 13 14 15 11 H 0.000000 12 H 4.861493 0.000000 13 C 3.689453 2.602189 0.000000 14 C 2.602189 3.689453 1.407114 0.000000 15 C 4.447492 2.944722 1.478842 2.324287 0.000000 16 C 2.944722 4.447492 2.324287 1.478842 2.285058 17 O 3.986805 3.986805 2.321622 2.321622 1.400980 18 O 5.589359 3.072017 2.438702 3.501162 1.203264 19 O 3.072017 5.589359 3.501162 2.438702 3.419979 20 H 4.451774 2.603431 1.082735 2.224129 2.219424 21 H 2.603431 4.451774 2.224129 1.082735 3.324947 22 H 4.258210 2.468977 3.449038 3.921698 3.136170 23 H 2.468977 4.258210 3.921698 3.449038 3.936128 16 17 18 19 20 16 C 0.000000 17 O 1.400980 0.000000 18 O 3.419979 2.280371 0.000000 19 O 1.203264 2.280371 4.484970 0.000000 20 H 3.324947 3.305610 2.812407 4.465433 0.000000 21 H 2.219424 3.305610 4.465433 2.812407 2.682395 22 H 3.936128 3.333756 3.433523 4.784701 4.146847 23 H 3.136170 3.333756 4.784701 3.433523 4.882381 21 22 23 21 H 0.000000 22 H 4.882381 0.000000 23 H 4.146847 2.475887 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461363 -0.916344 0.694120 2 6 0 -0.280297 -1.272568 1.354881 3 6 0 -0.280297 -1.272568 -1.354881 4 6 0 -1.461363 -0.916344 -0.694120 5 6 0 0.566609 -2.394494 0.783102 6 1 0 1.585641 -2.344337 1.180110 7 1 0 0.147083 -3.341011 1.146956 8 6 0 0.566609 -2.394494 -0.783102 9 1 0 1.585641 -2.344337 -1.180110 10 1 0 0.147083 -3.341011 -1.146956 11 1 0 -0.219277 -1.121566 -2.430746 12 1 0 -0.219277 -1.121566 2.430746 13 6 0 1.046076 0.357314 0.703557 14 6 0 1.046076 0.357314 -0.703557 15 6 0 0.205556 1.492129 1.142529 16 6 0 0.205556 1.492129 -1.142529 17 8 0 -0.398052 2.033450 0.000000 18 8 0 0.004387 1.936508 2.242485 19 8 0 0.004387 1.936508 -2.242485 20 1 0 1.852583 0.017790 1.341197 21 1 0 1.852583 0.017790 -1.341197 22 1 0 -2.268400 -0.432968 1.237944 23 1 0 -2.268400 -0.432968 -1.237944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2280626 0.8599325 0.6536477 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.1221762397 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 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") (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") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986459. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.684065126 A.U. after 13 cycles Convg = 0.4979D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000329045 -0.003410043 -0.001493173 2 6 0.005124844 0.006152521 -0.001019910 3 6 0.005124844 0.006152521 0.001019910 4 6 -0.000329045 -0.003410043 0.001493173 5 6 0.000596612 -0.000153237 0.003666808 6 1 -0.000031029 0.000204276 0.000225499 7 1 -0.000090760 -0.000210418 0.000024500 8 6 0.000596612 -0.000153237 -0.003666808 9 1 -0.000031029 0.000204276 -0.000225499 10 1 -0.000090760 -0.000210418 -0.000024500 11 1 -0.000321718 -0.000062363 -0.000278023 12 1 -0.000321718 -0.000062363 0.000278023 13 6 -0.006648591 -0.002679390 -0.003417680 14 6 -0.006648591 -0.002679390 0.003417680 15 6 0.001601722 0.000287758 -0.002222888 16 6 0.001601722 0.000287758 0.002222888 17 8 0.001559239 0.000228296 0.000000000 18 8 -0.000938468 -0.000469086 0.002943588 19 8 -0.000938468 -0.000469086 -0.002943588 20 1 0.000299131 0.000208319 0.000649704 21 1 0.000299131 0.000208319 -0.000649704 22 1 -0.000042317 0.000017515 -0.000239443 23 1 -0.000042317 0.000017515 0.000239443 ------------------------------------------------------------------- Cartesian Forces: Max 0.006648591 RMS 0.002255780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003596791 RMS 0.000756682 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= 9.42D-05 DEPred=-3.32D-04 R=-2.84D-01 Trust test=-2.84D-01 RLast= 2.06D-01 DXMaxT set to 6.00D-01 ITU= -1 0 0 -1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00226 0.00639 0.00790 0.00861 0.01062 Eigenvalues --- 0.01067 0.01128 0.01190 0.01343 0.01371 Eigenvalues --- 0.01603 0.01635 0.01814 0.01879 0.02126 Eigenvalues --- 0.02216 0.02347 0.02521 0.02595 0.03026 Eigenvalues --- 0.03197 0.03547 0.03739 0.03872 0.04040 Eigenvalues --- 0.04094 0.04233 0.05321 0.05555 0.05720 Eigenvalues --- 0.07189 0.08453 0.09425 0.09786 0.10021 Eigenvalues --- 0.10334 0.11780 0.12563 0.13339 0.13624 Eigenvalues --- 0.18467 0.21399 0.23161 0.25234 0.25402 Eigenvalues --- 0.25941 0.26535 0.28339 0.28597 0.28975 Eigenvalues --- 0.29349 0.31797 0.32454 0.32612 0.36449 Eigenvalues --- 0.40163 0.40177 0.40325 0.57499 0.67358 Eigenvalues --- 0.753371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.70291319D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.44070 0.55930 Iteration 1 RMS(Cart)= 0.01310491 RMS(Int)= 0.00021586 Iteration 2 RMS(Cart)= 0.00024642 RMS(Int)= 0.00002879 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002879 Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000076 ClnCor: largest displacement from symmetrization is 2.17D-07 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64455 0.00310 0.01074 0.00036 0.01109 2.65564 R2 2.62339 0.00196 0.00085 0.00395 0.00478 2.62817 R3 2.05338 0.00010 0.00003 0.00012 0.00015 2.05353 R4 2.86772 0.00036 0.00077 -0.00047 0.00031 2.86803 R5 2.05625 -0.00032 -0.00089 0.00005 -0.00084 2.05541 R6 4.15740 -0.00360 0.00000 0.00000 0.00000 4.15740 R7 2.64455 0.00310 0.01074 0.00036 0.01109 2.65564 R8 2.86772 0.00036 0.00077 -0.00047 0.00031 2.86803 R9 2.05625 -0.00032 -0.00089 0.00005 -0.00084 2.05541 R10 4.15740 -0.00360 0.00000 0.00000 0.00000 4.15740 R11 2.05338 0.00010 0.00003 0.00012 0.00015 2.05353 R12 2.06885 0.00008 0.00092 -0.00036 0.00056 2.06941 R13 2.07378 0.00011 0.00087 -0.00015 0.00073 2.07451 R14 2.95970 -0.00259 -0.01787 0.00177 -0.01608 2.94361 R15 5.27241 -0.00174 -0.00889 -0.00144 -0.01035 5.26206 R16 2.06885 0.00008 0.00092 -0.00036 0.00056 2.06941 R17 2.07378 0.00011 0.00087 -0.00015 0.00073 2.07451 R18 5.27241 -0.00174 -0.00889 -0.00144 -0.01035 5.26206 R19 2.65906 0.00134 0.00183 0.00407 0.00587 2.66493 R20 2.79461 0.00067 0.00329 0.00102 0.00430 2.79891 R21 2.04607 0.00008 -0.00024 0.00006 -0.00017 2.04591 R22 2.79461 0.00067 0.00329 0.00102 0.00430 2.79891 R23 2.04607 0.00008 -0.00024 0.00006 -0.00017 2.04591 R24 2.64747 0.00005 -0.00848 0.00758 -0.00086 2.64660 R25 2.27384 -0.00285 -0.00531 0.00194 -0.00337 2.27047 R26 2.64747 0.00005 -0.00848 0.00758 -0.00086 2.64660 R27 2.27384 -0.00285 -0.00531 0.00194 -0.00337 2.27047 A1 2.06254 -0.00072 -0.00049 -0.00063 -0.00111 2.06143 A2 2.09873 0.00014 -0.00211 0.00063 -0.00148 2.09725 A3 2.09495 0.00056 0.00298 0.00088 0.00385 2.09880 A4 2.07292 -0.00025 -0.00481 0.00185 -0.00295 2.06996 A5 2.07014 -0.00035 0.00230 -0.00268 -0.00037 2.06977 A6 1.75224 0.00002 0.00259 -0.00165 0.00095 1.75319 A7 2.03067 0.00044 0.00002 0.00080 0.00082 2.03150 A8 1.67067 0.00012 -0.00330 0.00034 -0.00297 1.66770 A9 1.72754 0.00020 0.00554 0.00153 0.00708 1.73462 A10 2.07292 -0.00025 -0.00481 0.00185 -0.00295 2.06996 A11 2.07014 -0.00035 0.00230 -0.00268 -0.00037 2.06977 A12 1.75224 0.00002 0.00259 -0.00165 0.00095 1.75319 A13 2.03067 0.00044 0.00002 0.00080 0.00082 2.03150 A14 1.67067 0.00012 -0.00330 0.00034 -0.00297 1.66770 A15 1.72754 0.00020 0.00554 0.00153 0.00708 1.73462 A16 2.06254 -0.00072 -0.00049 -0.00063 -0.00111 2.06143 A17 2.09495 0.00056 0.00298 0.00088 0.00385 2.09880 A18 2.09873 0.00014 -0.00211 0.00063 -0.00148 2.09725 A19 1.92726 -0.00025 -0.00107 0.00076 -0.00031 1.92695 A20 1.87485 0.00005 -0.00310 -0.00035 -0.00345 1.87139 A21 1.95712 0.00072 0.00490 -0.00001 0.00488 1.96199 A22 1.09578 -0.00050 0.00322 0.00132 0.00454 1.10032 A23 1.84951 0.00011 -0.00157 0.00077 -0.00080 1.84871 A24 1.94189 -0.00055 -0.00157 0.00012 -0.00143 1.94046 A25 0.99896 0.00010 -0.00227 0.00043 -0.00183 0.99713 A26 1.90875 -0.00010 0.00200 -0.00130 0.00071 1.90946 A27 2.59753 -0.00021 -0.00234 0.00248 0.00015 2.59768 A28 1.77219 0.00030 -0.00020 -0.00117 -0.00137 1.77081 A29 1.95712 0.00072 0.00490 -0.00001 0.00488 1.96199 A30 1.92726 -0.00025 -0.00107 0.00076 -0.00031 1.92695 A31 1.87485 0.00005 -0.00310 -0.00035 -0.00345 1.87139 A32 1.09578 -0.00050 0.00322 0.00132 0.00454 1.10032 A33 1.94189 -0.00055 -0.00157 0.00012 -0.00143 1.94046 A34 1.90875 -0.00010 0.00200 -0.00130 0.00071 1.90946 A35 1.77219 0.00030 -0.00020 -0.00117 -0.00137 1.77081 A36 1.84951 0.00011 -0.00157 0.00077 -0.00080 1.84871 A37 0.99896 0.00010 -0.00227 0.00043 -0.00183 0.99713 A38 2.59753 -0.00021 -0.00234 0.00248 0.00015 2.59768 A39 1.87136 0.00029 0.00087 -0.00034 0.00053 1.87188 A40 1.70920 0.00036 0.02075 0.00353 0.02428 1.73348 A41 1.61322 0.00020 0.00106 0.00138 0.00242 1.61564 A42 1.87217 -0.00022 -0.00161 0.00096 -0.00066 1.87151 A43 2.20051 -0.00048 -0.00754 -0.00455 -0.01206 2.18845 A44 2.08195 0.00029 -0.00232 0.00143 -0.00081 2.08113 A45 1.87136 0.00029 0.00087 -0.00034 0.00053 1.87188 A46 1.70920 0.00036 0.02075 0.00353 0.02428 1.73348 A47 1.61322 0.00020 0.00106 0.00138 0.00242 1.61564 A48 1.87217 -0.00022 -0.00161 0.00096 -0.00066 1.87151 A49 2.20051 -0.00048 -0.00754 -0.00455 -0.01206 2.18845 A50 2.08195 0.00029 -0.00232 0.00143 -0.00081 2.08113 A51 1.87476 0.00007 0.00033 0.00212 0.00232 1.87708 A52 2.27808 0.00116 0.00097 0.00264 0.00367 2.28175 A53 2.13031 -0.00123 -0.00131 -0.00480 -0.00605 2.12426 A54 1.87476 0.00007 0.00033 0.00212 0.00232 1.87708 A55 2.27808 0.00116 0.00097 0.00264 0.00367 2.28175 A56 2.13031 -0.00123 -0.00131 -0.00480 -0.00605 2.12426 A57 1.90726 0.00032 0.00593 -0.00167 0.00411 1.91137 A58 1.37963 -0.00047 0.00065 0.00089 0.00155 1.38118 A59 1.37963 -0.00047 0.00065 0.00089 0.00155 1.38118 D1 -0.67339 -0.00011 0.00122 0.00187 0.00307 -0.67032 D2 2.97098 0.00009 0.00646 0.00170 0.00813 2.97911 D3 1.11551 -0.00004 -0.00261 0.00185 -0.00078 1.11473 D4 2.71546 -0.00012 -0.00095 -0.00222 -0.00317 2.71230 D5 0.07665 0.00008 0.00429 -0.00239 0.00189 0.07854 D6 -1.77882 -0.00004 -0.00478 -0.00225 -0.00702 -1.78584 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.89488 0.00006 -0.00143 -0.00405 -0.00547 -2.90035 D9 2.89488 -0.00006 0.00143 0.00405 0.00547 2.90035 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.81173 0.00023 0.00130 -0.00076 0.00055 2.81228 D12 -1.46222 0.00026 -0.00282 0.00035 -0.00248 -1.46470 D13 0.63538 0.00061 0.00055 -0.00149 -0.00094 0.63445 D14 2.23983 0.00041 -0.00086 -0.00236 -0.00322 2.23661 D15 -0.82151 -0.00018 -0.00311 -0.00158 -0.00470 -0.82621 D16 1.18773 -0.00015 -0.00724 -0.00047 -0.00773 1.18000 D17 -2.99785 0.00019 -0.00387 -0.00231 -0.00619 -3.00404 D18 -1.39341 -0.00001 -0.00527 -0.00318 -0.00847 -1.40188 D19 0.97593 0.00020 0.00143 0.00050 0.00194 0.97787 D20 2.98516 0.00023 -0.00270 0.00162 -0.00108 2.98408 D21 -1.20041 0.00057 0.00068 -0.00022 0.00046 -1.19996 D22 0.40403 0.00038 -0.00073 -0.00110 -0.00182 0.40220 D23 -0.97709 -0.00068 0.00112 -0.00168 -0.00056 -0.97765 D24 0.95870 -0.00070 0.00782 0.00062 0.00837 0.96707 D25 3.05340 -0.00033 0.00862 0.00279 0.01139 3.06479 D26 1.12907 -0.00090 -0.00421 -0.00003 -0.00423 1.12484 D27 3.06486 -0.00092 0.00249 0.00227 0.00470 3.06956 D28 -1.12363 -0.00055 0.00328 0.00444 0.00771 -1.11591 D29 -3.09693 -0.00038 -0.00389 0.00117 -0.00269 -3.09962 D30 -1.16115 -0.00040 0.00282 0.00348 0.00625 -1.15490 D31 0.93355 -0.00003 0.00361 0.00565 0.00926 0.94282 D32 0.67339 0.00011 -0.00122 -0.00187 -0.00307 0.67032 D33 -2.71546 0.00012 0.00095 0.00222 0.00317 -2.71230 D34 -2.97098 -0.00009 -0.00646 -0.00170 -0.00813 -2.97911 D35 -0.07665 -0.00008 -0.00429 0.00239 -0.00189 -0.07854 D36 -1.11551 0.00004 0.00261 -0.00185 0.00078 -1.11473 D37 1.77882 0.00004 0.00478 0.00225 0.00702 1.78584 D38 -0.63538 -0.00061 -0.00055 0.00149 0.00094 -0.63445 D39 -2.81173 -0.00023 -0.00130 0.00076 -0.00055 -2.81228 D40 1.46222 -0.00026 0.00282 -0.00035 0.00248 1.46470 D41 -2.23983 -0.00041 0.00086 0.00236 0.00322 -2.23661 D42 2.99785 -0.00019 0.00387 0.00231 0.00619 3.00404 D43 0.82151 0.00018 0.00311 0.00158 0.00470 0.82621 D44 -1.18773 0.00015 0.00724 0.00047 0.00773 -1.18000 D45 1.39341 0.00001 0.00527 0.00318 0.00847 1.40188 D46 1.20041 -0.00057 -0.00068 0.00022 -0.00046 1.19996 D47 -0.97593 -0.00020 -0.00143 -0.00050 -0.00194 -0.97787 D48 -2.98516 -0.00023 0.00270 -0.00162 0.00108 -2.98408 D49 -0.40403 -0.00038 0.00073 0.00110 0.00182 -0.40220 D50 0.97709 0.00068 -0.00112 0.00168 0.00056 0.97765 D51 -0.95870 0.00070 -0.00782 -0.00062 -0.00837 -0.96707 D52 -3.05340 0.00033 -0.00862 -0.00279 -0.01139 -3.06479 D53 -1.12907 0.00090 0.00421 0.00003 0.00423 -1.12484 D54 -3.06486 0.00092 -0.00249 -0.00227 -0.00470 -3.06956 D55 1.12363 0.00055 -0.00328 -0.00444 -0.00771 1.11591 D56 3.09693 0.00038 0.00389 -0.00117 0.00269 3.09962 D57 1.16115 0.00040 -0.00282 -0.00348 -0.00625 1.15490 D58 -0.93355 0.00003 -0.00361 -0.00565 -0.00926 -0.94282 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.16822 -0.00020 0.00107 0.00109 0.00216 2.17039 D61 -2.07777 -0.00045 -0.00055 0.00130 0.00077 -2.07700 D62 1.13638 -0.00040 0.00358 0.00101 0.00459 1.14097 D63 -2.16822 0.00020 -0.00107 -0.00109 -0.00216 -2.17039 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.03719 -0.00025 -0.00162 0.00022 -0.00139 2.03580 D66 -1.03184 -0.00020 0.00251 -0.00007 0.00242 -1.02942 D67 2.07777 0.00045 0.00055 -0.00130 -0.00077 2.07700 D68 -2.03719 0.00025 0.00162 -0.00022 0.00139 -2.03580 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -3.06903 0.00005 0.00413 -0.00029 0.00381 -3.06522 D71 -1.13638 0.00040 -0.00358 -0.00101 -0.00459 -1.14097 D72 1.03184 0.00020 -0.00251 0.00007 -0.00242 1.02942 D73 3.06903 -0.00005 -0.00413 0.00029 -0.00381 3.06522 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.94339 -0.00008 0.00192 0.00386 0.00576 -0.93763 D76 2.84567 -0.00026 0.00588 0.00532 0.01118 2.85685 D77 -2.31312 0.00053 0.00072 0.00438 0.00506 -2.30806 D78 0.96099 0.00058 0.00763 0.00446 0.01205 0.97305 D79 0.94339 0.00008 -0.00192 -0.00386 -0.00576 0.93763 D80 -0.96099 -0.00058 -0.00763 -0.00446 -0.01205 -0.97305 D81 -2.84567 0.00026 -0.00588 -0.00532 -0.01118 -2.85685 D82 2.31312 -0.00053 -0.00072 -0.00438 -0.00506 2.30806 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 1.82100 0.00043 0.02301 0.00420 0.02720 1.84820 D85 -1.85542 -0.00025 0.00187 0.00087 0.00274 -1.85269 D86 -1.82100 -0.00043 -0.02301 -0.00420 -0.02720 -1.84820 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.60676 -0.00068 -0.02115 -0.00333 -0.02446 2.58230 D89 1.85542 0.00025 -0.00187 -0.00087 -0.00274 1.85269 D90 -2.60676 0.00068 0.02115 0.00333 0.02446 -2.58230 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -1.81299 -0.00049 -0.01822 -0.01266 -0.03089 -1.84388 D93 1.31914 -0.00038 -0.01906 -0.01732 -0.03637 1.28277 D94 0.12214 -0.00009 -0.00957 -0.01141 -0.02100 0.10114 D95 -3.02892 0.00002 -0.01041 -0.01607 -0.02648 -3.05540 D96 2.77183 -0.00098 -0.03107 -0.01663 -0.04776 2.72407 D97 -0.37923 -0.00087 -0.03190 -0.02129 -0.05324 -0.43248 D98 0.52019 0.00046 0.00032 -0.00127 -0.00095 0.51923 D99 -1.45949 0.00010 0.00106 -0.00031 0.00076 -1.45874 D100 2.27414 0.00103 0.02456 0.00381 0.02841 2.30255 D101 1.81299 0.00049 0.01822 0.01266 0.03089 1.84388 D102 -1.31914 0.00038 0.01906 0.01732 0.03637 -1.28277 D103 -0.12214 0.00009 0.00957 0.01141 0.02100 -0.10114 D104 3.02892 -0.00002 0.01041 0.01607 0.02648 3.05540 D105 -2.77183 0.00098 0.03107 0.01663 0.04776 -2.72407 D106 0.37923 0.00087 0.03190 0.02129 0.05324 0.43248 D107 -0.52019 -0.00046 -0.00032 0.00127 0.00095 -0.51923 D108 1.45949 -0.00010 -0.00106 0.00031 -0.00076 1.45874 D109 -2.27414 -0.00103 -0.02456 -0.00381 -0.02841 -2.30255 D110 -0.20241 0.00010 0.01515 0.01937 0.03450 -0.16791 D111 2.94767 -0.00002 0.01588 0.02351 0.03933 2.98700 D112 0.20241 -0.00010 -0.01515 -0.01937 -0.03450 0.16791 D113 -2.94767 0.00002 -0.01588 -0.02351 -0.03933 -2.98700 Item Value Threshold Converged? Maximum Force 0.003277 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.118740 0.001800 NO RMS Displacement 0.013116 0.001200 NO Predicted change in Energy=-2.979035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375188 -1.183277 -0.695385 2 6 0 -1.364804 0.056209 -1.357537 3 6 0 -1.364804 0.056209 1.357537 4 6 0 -1.375188 -1.183277 0.695385 5 6 0 -2.183088 1.195915 -0.778846 6 1 0 -1.834374 2.155636 -1.174498 7 1 0 -3.211498 1.075573 -1.143562 8 6 0 -2.183088 1.195915 0.778846 9 1 0 -1.834374 2.155636 1.174498 10 1 0 -3.211498 1.075573 1.143562 11 1 0 -1.210183 0.069917 2.434080 12 1 0 -1.210183 0.069917 -2.434080 13 6 0 0.584217 0.840848 -0.705110 14 6 0 0.584217 0.840848 0.705110 15 6 0 1.451718 -0.276600 -1.143821 16 6 0 1.451718 -0.276600 1.143821 17 8 0 1.833862 -0.988711 0.000000 18 8 0 1.808086 -0.607847 -2.242380 19 8 0 1.808086 -0.607847 2.242380 20 1 0 0.495365 1.718980 -1.332098 21 1 0 0.495365 1.718980 1.332098 22 1 0 -1.158566 -2.096632 -1.242863 23 1 0 -1.158566 -2.096632 1.242863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405304 0.000000 3 C 2.398108 2.715074 0.000000 4 C 1.390770 2.398108 1.405304 0.000000 5 C 2.514005 1.517696 2.555905 2.913179 0.000000 6 H 3.404224 2.159072 3.322543 3.854303 1.095082 7 H 2.945386 2.120181 3.271831 3.443278 1.097783 8 C 2.913179 2.555905 1.517696 2.514005 1.557692 9 H 3.854303 3.322543 2.159072 3.404224 2.204136 10 H 3.443278 3.271831 2.120181 2.945386 2.183520 11 H 3.375096 3.794794 1.087677 2.149600 3.540807 12 H 2.149600 1.087677 3.794794 3.375096 2.225807 13 C 2.817170 2.200001 2.944292 3.146067 2.790965 14 C 3.146067 2.944292 2.200001 2.817170 3.160091 15 C 3.002425 2.844157 3.781580 3.492297 3.938695 16 C 3.492297 3.781580 2.844157 3.002425 4.367695 17 O 3.289289 3.628530 3.628530 3.289289 4.638435 18 O 3.585742 3.360230 4.844337 4.369761 4.617895 19 O 4.369761 4.844337 3.360230 3.585742 5.320792 20 H 3.511049 2.495131 3.668675 4.004092 2.784563 21 H 4.004092 3.668675 2.495131 3.511049 3.450187 22 H 1.086681 2.165735 3.382210 2.153590 3.479342 23 H 2.153590 3.382210 2.165735 1.086681 3.997227 6 7 8 9 10 6 H 0.000000 7 H 1.750418 0.000000 8 C 2.204136 2.183520 0.000000 9 H 2.348996 2.904549 1.095082 0.000000 10 H 2.904549 2.287123 1.097783 1.750418 0.000000 11 H 4.214460 4.220916 2.225807 2.515231 2.584965 12 H 2.515231 2.584965 3.540807 4.214460 4.220916 13 C 2.792593 3.828158 3.160091 3.333343 4.228491 14 C 3.333343 4.228491 2.790965 2.792593 3.828158 15 C 4.088412 4.855302 4.367695 4.699869 5.367129 16 C 4.699869 5.367129 3.938695 4.088412 4.855302 17 O 4.972154 5.569979 4.638435 4.972154 5.569979 18 O 4.695180 5.407173 5.320792 5.707837 6.284483 19 O 5.707837 6.284483 4.617895 4.695180 5.407173 20 H 2.375540 3.767008 3.450187 3.449837 4.503743 21 H 3.449837 4.503743 2.784563 2.375540 3.767008 22 H 4.306178 3.779851 3.997227 4.937827 4.469053 23 H 4.937827 4.469053 3.479342 4.306178 3.779851 11 12 13 14 15 11 H 0.000000 12 H 4.868160 0.000000 13 C 3.697124 2.608360 0.000000 14 C 2.608360 3.697124 1.410221 0.000000 15 C 4.472937 2.978348 1.481119 2.328045 0.000000 16 C 2.978348 4.472937 2.328045 1.481119 2.287642 17 O 4.038768 4.038768 2.325098 2.325098 1.400522 18 O 5.607012 3.099364 2.441263 3.504892 1.201480 19 O 3.099364 5.607012 3.504892 2.441263 3.420976 20 H 4.451113 2.615849 1.082647 2.220187 2.220900 21 H 2.615849 4.451113 2.220187 1.082647 3.320711 22 H 4.268081 2.472973 3.457638 3.932008 3.183695 23 H 2.472973 4.268081 3.932008 3.457638 3.977734 16 17 18 19 20 16 C 0.000000 17 O 1.400522 0.000000 18 O 3.420976 2.274641 0.000000 19 O 1.201480 2.274641 4.484760 0.000000 20 H 3.320711 3.301159 2.822405 4.462539 0.000000 21 H 2.220900 3.301159 4.462539 2.822405 2.664197 22 H 3.977734 3.424446 3.466488 4.812944 4.159609 23 H 3.183695 3.424446 4.812944 3.466488 4.891300 21 22 23 21 H 0.000000 22 H 4.891300 0.000000 23 H 4.159609 2.485727 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468343 -0.944205 0.695385 2 6 0 -0.277214 -1.287198 1.357537 3 6 0 -0.277214 -1.287198 -1.357537 4 6 0 -1.468343 -0.944205 -0.695385 5 6 0 0.582301 -2.396140 0.778846 6 1 0 1.601587 -2.335146 1.174498 7 1 0 0.174098 -3.347708 1.143562 8 6 0 0.582301 -2.396140 -0.778846 9 1 0 1.601587 -2.335146 -1.174498 10 1 0 0.174098 -3.347708 -1.143562 11 1 0 -0.220045 -1.142881 -2.434080 12 1 0 -0.220045 -1.142881 2.434080 13 6 0 1.029931 0.357708 0.705110 14 6 0 1.029931 0.357708 -0.705110 15 6 0 0.205768 1.507491 1.143821 16 6 0 0.205768 1.507491 -1.143821 17 8 0 -0.368047 2.076590 0.000000 18 8 0 -0.010290 1.943429 2.242380 19 8 0 -0.010290 1.943429 -2.242380 20 1 0 1.846408 0.022483 1.332098 21 1 0 1.846408 0.022483 -1.332098 22 1 0 -2.282203 -0.476471 1.242863 23 1 0 -2.282203 -0.476471 -1.242863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2279216 0.8494998 0.6474260 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0796900517 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 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") (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") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=274986459. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.684358426 A.U. after 13 cycles Convg = 0.4140D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000086638 0.000053208 -0.000085950 2 6 0.006944510 0.003095308 0.002333101 3 6 0.006944510 0.003095308 -0.002333101 4 6 -0.000086638 0.000053208 0.000085950 5 6 0.000017094 -0.000169321 -0.000201261 6 1 -0.000080895 -0.000038555 -0.000037174 7 1 -0.000000787 -0.000001530 -0.000011565 8 6 0.000017094 -0.000169321 0.000201261 9 1 -0.000080895 -0.000038555 0.000037174 10 1 -0.000000787 -0.000001530 0.000011565 11 1 -0.000077321 -0.000043761 -0.000108018 12 1 -0.000077321 -0.000043761 0.000108018 13 6 -0.006752005 -0.002949421 -0.002323409 14 6 -0.006752005 -0.002949421 0.002323409 15 6 0.000212080 0.000002560 0.000488633 16 6 0.000212080 0.000002560 -0.000488633 17 8 -0.000366033 0.000227868 0.000000000 18 8 -0.000005450 -0.000019716 -0.000112376 19 8 -0.000005450 -0.000019716 0.000112376 20 1 0.000026057 -0.000043818 -0.000045941 21 1 0.000026057 -0.000043818 0.000045941 22 1 -0.000013629 0.000001112 0.000009135 23 1 -0.000013629 0.000001112 -0.000009135 ------------------------------------------------------------------- Cartesian Forces: Max 0.006944510 RMS 0.001891617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005476761 RMS 0.000652198 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 8 10 11 12 13 DE= -2.93D-04 DEPred=-2.98D-04 R= 9.85D-01 SS= 1.41D+00 RLast= 1.79D-01 DXNew= 1.0091D+00 5.3673D-01 Trust test= 9.85D-01 RLast= 1.79D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 0 0 -1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00226 0.00639 0.00791 0.00905 0.01063 Eigenvalues --- 0.01070 0.01128 0.01190 0.01344 0.01373 Eigenvalues --- 0.01601 0.01606 0.01816 0.01874 0.02130 Eigenvalues --- 0.02252 0.02356 0.02549 0.02601 0.03034 Eigenvalues --- 0.03038 0.03563 0.03746 0.03872 0.04054 Eigenvalues --- 0.04104 0.04240 0.05330 0.05572 0.05727 Eigenvalues --- 0.07219 0.08504 0.09449 0.09850 0.10034 Eigenvalues --- 0.10625 0.11796 0.12571 0.13338 0.13880 Eigenvalues --- 0.17698 0.21399 0.23167 0.25271 0.25957 Eigenvalues --- 0.25984 0.27692 0.28340 0.28611 0.28978 Eigenvalues --- 0.29386 0.32050 0.32471 0.32654 0.37535 Eigenvalues --- 0.40163 0.40175 0.41572 0.57469 0.67358 Eigenvalues --- 0.739691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-4.36290353D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91728 0.03662 0.04609 Iteration 1 RMS(Cart)= 0.00104410 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000175 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.38D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65564 -0.00035 -0.00003 0.00049 0.00045 2.65609 R2 2.62817 -0.00058 -0.00032 0.00034 0.00001 2.62819 R3 2.05353 0.00000 -0.00001 0.00000 0.00000 2.05352 R4 2.86803 0.00000 0.00004 -0.00063 -0.00059 2.86744 R5 2.05541 -0.00012 0.00000 -0.00017 -0.00017 2.05524 R6 4.15740 -0.00548 0.00000 0.00000 0.00000 4.15740 R7 2.65564 -0.00035 -0.00003 0.00049 0.00045 2.65609 R8 2.86803 0.00000 0.00004 -0.00063 -0.00059 2.86744 R9 2.05541 -0.00012 0.00000 -0.00017 -0.00017 2.05524 R10 4.15740 -0.00548 0.00000 0.00000 0.00000 4.15740 R11 2.05353 0.00000 -0.00001 0.00000 0.00000 2.05352 R12 2.06941 -0.00005 0.00003 -0.00009 -0.00006 2.06935 R13 2.07451 0.00001 0.00001 0.00000 0.00001 2.07452 R14 2.94361 -0.00007 -0.00014 0.00256 0.00242 2.94603 R15 5.26206 -0.00185 0.00012 0.00296 0.00308 5.26514 R16 2.06941 -0.00005 0.00003 -0.00009 -0.00006 2.06935 R17 2.07451 0.00001 0.00001 0.00000 0.00001 2.07452 R18 5.26206 -0.00185 0.00012 0.00296 0.00308 5.26514 R19 2.66493 0.00058 -0.00034 0.00044 0.00010 2.66503 R20 2.79891 -0.00017 -0.00008 -0.00014 -0.00023 2.79868 R21 2.04591 0.00049 -0.00001 -0.00014 -0.00015 2.04575 R22 2.79891 -0.00017 -0.00008 -0.00014 -0.00023 2.79868 R23 2.04591 0.00049 -0.00001 -0.00014 -0.00015 2.04575 R24 2.64660 -0.00014 -0.00063 -0.00130 -0.00192 2.64468 R25 2.27047 0.00010 -0.00016 0.00045 0.00029 2.27076 R26 2.64660 -0.00014 -0.00063 -0.00130 -0.00192 2.64468 R27 2.27047 0.00010 -0.00016 0.00045 0.00029 2.27076 A1 2.06143 -0.00002 0.00005 -0.00013 -0.00008 2.06134 A2 2.09725 0.00002 -0.00005 0.00019 0.00014 2.09738 A3 2.09880 -0.00003 -0.00007 0.00002 -0.00005 2.09875 A4 2.06996 -0.00003 -0.00015 -0.00041 -0.00056 2.06940 A5 2.06977 -0.00009 0.00022 -0.00075 -0.00053 2.06924 A6 1.75319 -0.00051 0.00013 -0.00025 -0.00012 1.75307 A7 2.03150 0.00001 -0.00007 0.00012 0.00005 2.03155 A8 1.66770 0.00071 -0.00003 0.00176 0.00173 1.66943 A9 1.73462 0.00005 -0.00013 0.00064 0.00051 1.73513 A10 2.06996 -0.00003 -0.00015 -0.00041 -0.00056 2.06940 A11 2.06977 -0.00009 0.00022 -0.00075 -0.00053 2.06924 A12 1.75319 -0.00051 0.00013 -0.00025 -0.00012 1.75307 A13 2.03150 0.00001 -0.00007 0.00012 0.00005 2.03155 A14 1.66770 0.00071 -0.00003 0.00176 0.00173 1.66943 A15 1.73462 0.00005 -0.00013 0.00064 0.00051 1.73513 A16 2.06143 -0.00002 0.00005 -0.00013 -0.00008 2.06134 A17 2.09880 -0.00003 -0.00007 0.00002 -0.00005 2.09875 A18 2.09725 0.00002 -0.00005 0.00019 0.00014 2.09738 A19 1.92695 -0.00025 -0.00006 0.00060 0.00054 1.92749 A20 1.87139 0.00057 0.00003 -0.00012 -0.00009 1.87130 A21 1.96199 -0.00018 0.00000 -0.00036 -0.00036 1.96163 A22 1.10032 -0.00083 -0.00011 -0.00130 -0.00141 1.09891 A23 1.84871 -0.00011 -0.00006 0.00004 -0.00003 1.84868 A24 1.94046 -0.00002 -0.00001 0.00016 0.00015 1.94061 A25 0.99713 0.00028 -0.00004 0.00208 0.00204 0.99918 A26 1.90946 0.00002 0.00011 -0.00032 -0.00021 1.90925 A27 2.59768 -0.00016 -0.00021 0.00084 0.00063 2.59831 A28 1.77081 0.00018 0.00010 -0.00024 -0.00014 1.77067 A29 1.96199 -0.00018 0.00000 -0.00036 -0.00036 1.96163 A30 1.92695 -0.00025 -0.00006 0.00060 0.00054 1.92749 A31 1.87139 0.00057 0.00003 -0.00012 -0.00009 1.87130 A32 1.10032 -0.00083 -0.00011 -0.00130 -0.00141 1.09891 A33 1.94046 -0.00002 -0.00001 0.00016 0.00015 1.94061 A34 1.90946 0.00002 0.00011 -0.00032 -0.00021 1.90925 A35 1.77081 0.00018 0.00010 -0.00024 -0.00014 1.77067 A36 1.84871 -0.00011 -0.00006 0.00004 -0.00003 1.84868 A37 0.99713 0.00028 -0.00004 0.00208 0.00204 0.99918 A38 2.59768 -0.00016 -0.00021 0.00084 0.00063 2.59831 A39 1.87188 0.00021 0.00003 -0.00003 0.00000 1.87188 A40 1.73348 -0.00034 -0.00030 0.00179 0.00150 1.73498 A41 1.61564 0.00043 -0.00011 -0.00067 -0.00079 1.61485 A42 1.87151 -0.00007 -0.00008 -0.00048 -0.00055 1.87096 A43 2.18845 -0.00004 0.00038 0.00030 0.00067 2.18912 A44 2.08113 -0.00009 -0.00012 -0.00031 -0.00043 2.08071 A45 1.87188 0.00021 0.00003 -0.00003 0.00000 1.87188 A46 1.73348 -0.00034 -0.00030 0.00179 0.00150 1.73498 A47 1.61564 0.00043 -0.00011 -0.00067 -0.00079 1.61485 A48 1.87151 -0.00007 -0.00008 -0.00048 -0.00055 1.87096 A49 2.18845 -0.00004 0.00038 0.00030 0.00067 2.18912 A50 2.08113 -0.00009 -0.00012 -0.00031 -0.00043 2.08071 A51 1.87708 -0.00004 -0.00016 0.00035 0.00019 1.87727 A52 2.28175 -0.00003 -0.00022 0.00002 -0.00021 2.28155 A53 2.12426 0.00007 0.00039 -0.00039 0.00000 2.12426 A54 1.87708 -0.00004 -0.00016 0.00035 0.00019 1.87727 A55 2.28175 -0.00003 -0.00022 0.00002 -0.00021 2.28155 A56 2.12426 0.00007 0.00039 -0.00039 0.00000 2.12426 A57 1.91137 0.00020 0.00015 -0.00006 0.00010 1.91147 A58 1.38118 -0.00070 -0.00007 0.00043 0.00035 1.38153 A59 1.38118 -0.00070 -0.00007 0.00043 0.00035 1.38153 D1 -0.67032 -0.00042 -0.00015 -0.00152 -0.00168 -0.67200 D2 2.97911 -0.00019 -0.00014 0.00061 0.00047 2.97958 D3 1.11473 0.00010 -0.00015 0.00027 0.00012 1.11485 D4 2.71230 -0.00029 0.00018 -0.00187 -0.00169 2.71061 D5 0.07854 -0.00006 0.00020 0.00027 0.00046 0.07900 D6 -1.78584 0.00023 0.00019 -0.00007 0.00011 -1.78572 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.90035 0.00012 0.00033 -0.00037 -0.00004 -2.90038 D9 2.90035 -0.00012 -0.00033 0.00037 0.00004 2.90038 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.81228 0.00000 0.00006 0.00176 0.00182 2.81410 D12 -1.46470 0.00005 -0.00003 0.00205 0.00202 -1.46268 D13 0.63445 0.00034 0.00012 0.00136 0.00148 0.63593 D14 2.23661 0.00031 0.00020 0.00073 0.00093 2.23754 D15 -0.82621 -0.00026 0.00013 -0.00058 -0.00045 -0.82665 D16 1.18000 -0.00020 0.00004 -0.00029 -0.00025 1.17975 D17 -3.00404 0.00009 0.00019 -0.00098 -0.00079 -3.00482 D18 -1.40188 0.00006 0.00027 -0.00160 -0.00134 -1.40322 D19 0.97787 0.00018 -0.00004 0.00112 0.00107 0.97895 D20 2.98408 0.00024 -0.00013 0.00140 0.00127 2.98535 D21 -1.19996 0.00053 0.00002 0.00071 0.00073 -1.19922 D22 0.40220 0.00050 0.00009 0.00009 0.00018 0.40238 D23 -0.97765 -0.00019 0.00014 -0.00029 -0.00015 -0.97780 D24 0.96707 -0.00034 -0.00005 -0.00011 -0.00016 0.96691 D25 3.06479 -0.00040 -0.00023 -0.00031 -0.00054 3.06424 D26 1.12484 -0.00014 0.00000 -0.00029 -0.00029 1.12455 D27 3.06956 -0.00030 -0.00018 -0.00011 -0.00029 3.06926 D28 -1.11591 -0.00035 -0.00037 -0.00031 -0.00068 -1.11659 D29 -3.09962 0.00005 -0.00010 0.00038 0.00028 -3.09934 D30 -1.15490 -0.00010 -0.00028 0.00056 0.00028 -1.15462 D31 0.94282 -0.00016 -0.00047 0.00036 -0.00011 0.94270 D32 0.67032 0.00042 0.00015 0.00152 0.00168 0.67200 D33 -2.71230 0.00029 -0.00018 0.00187 0.00169 -2.71061 D34 -2.97911 0.00019 0.00014 -0.00061 -0.00047 -2.97958 D35 -0.07854 0.00006 -0.00020 -0.00027 -0.00046 -0.07900 D36 -1.11473 -0.00010 0.00015 -0.00027 -0.00012 -1.11485 D37 1.78584 -0.00023 -0.00019 0.00007 -0.00011 1.78572 D38 -0.63445 -0.00034 -0.00012 -0.00136 -0.00148 -0.63593 D39 -2.81228 0.00000 -0.00006 -0.00176 -0.00182 -2.81410 D40 1.46470 -0.00005 0.00003 -0.00205 -0.00202 1.46268 D41 -2.23661 -0.00031 -0.00020 -0.00073 -0.00093 -2.23754 D42 3.00404 -0.00009 -0.00019 0.00098 0.00079 3.00482 D43 0.82621 0.00026 -0.00013 0.00058 0.00045 0.82665 D44 -1.18000 0.00020 -0.00004 0.00029 0.00025 -1.17975 D45 1.40188 -0.00006 -0.00027 0.00160 0.00134 1.40322 D46 1.19996 -0.00053 -0.00002 -0.00071 -0.00073 1.19922 D47 -0.97787 -0.00018 0.00004 -0.00112 -0.00107 -0.97895 D48 -2.98408 -0.00024 0.00013 -0.00140 -0.00127 -2.98535 D49 -0.40220 -0.00050 -0.00009 -0.00009 -0.00018 -0.40238 D50 0.97765 0.00019 -0.00014 0.00029 0.00015 0.97780 D51 -0.96707 0.00034 0.00005 0.00011 0.00016 -0.96691 D52 -3.06479 0.00040 0.00023 0.00031 0.00054 -3.06424 D53 -1.12484 0.00014 0.00000 0.00029 0.00029 -1.12455 D54 -3.06956 0.00030 0.00018 0.00011 0.00029 -3.06926 D55 1.11591 0.00035 0.00037 0.00031 0.00068 1.11659 D56 3.09962 -0.00005 0.00010 -0.00038 -0.00028 3.09934 D57 1.15490 0.00010 0.00028 -0.00056 -0.00028 1.15462 D58 -0.94282 0.00016 0.00047 -0.00036 0.00011 -0.94270 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.17039 -0.00048 -0.00009 0.00065 0.00056 2.17094 D61 -2.07700 -0.00061 -0.00011 0.00059 0.00048 -2.07652 D62 1.14097 -0.00084 -0.00008 -0.00151 -0.00159 1.13938 D63 -2.17039 0.00048 0.00009 -0.00065 -0.00056 -2.17094 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.03580 -0.00013 -0.00002 -0.00006 -0.00008 2.03573 D66 -1.02942 -0.00036 0.00001 -0.00215 -0.00215 -1.03157 D67 2.07700 0.00061 0.00011 -0.00059 -0.00048 2.07652 D68 -2.03580 0.00013 0.00002 0.00006 0.00008 -2.03573 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -3.06522 -0.00023 0.00003 -0.00210 -0.00207 -3.06729 D71 -1.14097 0.00084 0.00008 0.00151 0.00159 -1.13938 D72 1.02942 0.00036 -0.00001 0.00215 0.00215 1.03157 D73 3.06522 0.00023 -0.00003 0.00210 0.00207 3.06729 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.93763 0.00045 -0.00032 -0.00004 -0.00036 -0.93799 D76 2.85685 0.00001 -0.00044 -0.00003 -0.00047 2.85638 D77 -2.30806 0.00059 -0.00036 0.00326 0.00290 -2.30516 D78 0.97305 0.00014 -0.00037 -0.00037 -0.00074 0.97230 D79 0.93763 -0.00045 0.00032 0.00004 0.00036 0.93799 D80 -0.97305 -0.00014 0.00037 0.00037 0.00074 -0.97230 D81 -2.85685 -0.00001 0.00044 0.00003 0.00047 -2.85638 D82 2.30806 -0.00059 0.00036 -0.00326 -0.00290 2.30516 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 1.84820 -0.00033 -0.00035 0.00181 0.00146 1.84966 D85 -1.85269 -0.00073 -0.00007 0.00077 0.00070 -1.85199 D86 -1.84820 0.00033 0.00035 -0.00181 -0.00146 -1.84966 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.58230 -0.00040 0.00028 -0.00104 -0.00076 2.58154 D89 1.85269 0.00073 0.00007 -0.00077 -0.00070 1.85199 D90 -2.58230 0.00040 -0.00028 0.00104 0.00076 -2.58154 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -1.84388 0.00002 0.00105 0.00044 0.00150 -1.84238 D93 1.28277 0.00001 0.00144 -0.00111 0.00033 1.28310 D94 0.10114 0.00008 0.00095 0.00098 0.00192 0.10306 D95 -3.05540 0.00008 0.00133 -0.00057 0.00076 -3.05464 D96 2.72407 -0.00027 0.00139 0.00025 0.00164 2.72571 D97 -0.43248 -0.00027 0.00178 -0.00129 0.00048 -0.43200 D98 0.51923 0.00034 0.00011 -0.00050 -0.00040 0.51883 D99 -1.45874 -0.00026 0.00002 -0.00003 -0.00001 -1.45874 D100 2.30255 0.00017 -0.00033 0.00113 0.00081 2.30335 D101 1.84388 -0.00002 -0.00105 -0.00044 -0.00150 1.84238 D102 -1.28277 -0.00001 -0.00144 0.00111 -0.00033 -1.28310 D103 -0.10114 -0.00008 -0.00095 -0.00098 -0.00192 -0.10306 D104 3.05540 -0.00008 -0.00133 0.00057 -0.00076 3.05464 D105 -2.72407 0.00027 -0.00139 -0.00025 -0.00164 -2.72571 D106 0.43248 0.00027 -0.00178 0.00129 -0.00048 0.43200 D107 -0.51923 -0.00034 -0.00011 0.00050 0.00040 -0.51883 D108 1.45874 0.00026 -0.00002 0.00003 0.00001 1.45874 D109 -2.30255 -0.00017 0.00033 -0.00113 -0.00081 -2.30335 D110 -0.16791 -0.00017 -0.00161 -0.00165 -0.00325 -0.17116 D111 2.98700 -0.00017 -0.00194 -0.00027 -0.00222 2.98479 D112 0.16791 0.00017 0.00161 0.00165 0.00325 0.17116 D113 -2.98700 0.00017 0.00194 0.00027 0.00222 -2.98479 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.005016 0.001800 NO RMS Displacement 0.001044 0.001200 YES Predicted change in Energy=-3.372783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375826 -1.182490 -0.695389 2 6 0 -1.364602 0.057255 -1.357554 3 6 0 -1.364602 0.057255 1.357554 4 6 0 -1.375826 -1.182490 0.695389 5 6 0 -2.183962 1.196086 -0.779487 6 1 0 -1.836760 2.156262 -1.175280 7 1 0 -3.212278 1.074225 -1.143986 8 6 0 -2.183962 1.196086 0.779487 9 1 0 -1.836760 2.156262 1.175280 10 1 0 -3.212278 1.074225 1.143986 11 1 0 -1.210391 0.070341 2.434071 12 1 0 -1.210391 0.070341 -2.434071 13 6 0 0.585104 0.840196 -0.705136 14 6 0 0.585104 0.840196 0.705136 15 6 0 1.453334 -0.276844 -1.143031 16 6 0 1.453334 -0.276844 1.143031 17 8 0 1.833306 -0.989387 0.000000 18 8 0 1.810740 -0.607806 -2.241504 19 8 0 1.810740 -0.607806 2.241504 20 1 0 0.496452 1.717858 -1.332671 21 1 0 0.496452 1.717858 1.332671 22 1 0 -1.159848 -2.096024 -1.242817 23 1 0 -1.159848 -2.096024 1.242817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405544 0.000000 3 C 2.398264 2.715109 0.000000 4 C 1.390778 2.398264 1.405544 0.000000 5 C 2.513520 1.517383 2.556410 2.913068 0.000000 6 H 3.404412 2.159164 3.323254 3.854754 1.095052 7 H 2.943901 2.119846 3.271978 3.442182 1.097791 8 C 2.913068 2.556410 1.517383 2.513520 1.558974 9 H 3.854754 3.323254 2.159164 3.404412 2.205357 10 H 3.442182 3.271978 2.119846 2.943901 2.184499 11 H 3.374977 3.794782 1.087584 2.149411 3.541482 12 H 2.149411 1.087584 3.794782 3.374977 2.225487 13 C 2.817197 2.200000 2.944323 3.146105 2.792832 14 C 3.146105 2.944323 2.200000 2.817197 3.162039 15 C 3.004118 2.845770 3.782236 3.493441 3.941017 16 C 3.493441 3.782236 2.845770 3.004118 4.369842 17 O 3.289283 3.628364 3.628364 3.289283 4.639217 18 O 3.588166 3.362509 4.845444 4.371477 4.620516 19 O 4.371477 4.845444 3.362509 3.588166 5.323350 20 H 3.510495 2.494342 3.668575 4.003807 2.786194 21 H 4.003807 3.668575 2.494342 3.510495 3.452257 22 H 1.086678 2.166033 3.382376 2.153563 3.478718 23 H 2.153563 3.382376 2.166033 1.086678 3.997063 6 7 8 9 10 6 H 0.000000 7 H 1.750381 0.000000 8 C 2.205357 2.184499 0.000000 9 H 2.350561 2.905487 1.095052 0.000000 10 H 2.905487 2.287973 1.097791 1.750381 0.000000 11 H 4.215545 4.221117 2.225487 2.515543 2.584502 12 H 2.515543 2.584502 3.541482 4.215545 4.221117 13 C 2.796156 3.829813 3.162039 3.336678 4.230146 14 C 3.336678 4.230146 2.792832 2.796156 3.829813 15 C 4.092159 4.857296 4.369842 4.703115 5.368778 16 C 4.703115 5.368778 3.941017 4.092159 4.857296 17 O 4.974512 5.570019 4.639217 4.974512 5.570019 18 O 4.699059 5.409666 5.323350 5.711282 6.286612 19 O 5.711282 6.286612 4.620516 4.699059 5.409666 20 H 2.379253 3.768892 3.452257 3.453389 4.505860 21 H 3.453389 4.505860 2.786194 2.379253 3.768892 22 H 4.306357 3.777924 3.997063 4.938354 4.467637 23 H 4.938354 4.467637 3.478718 4.306357 3.777924 11 12 13 14 15 11 H 0.000000 12 H 4.868141 0.000000 13 C 3.697445 2.608773 0.000000 14 C 2.608773 3.697445 1.410272 0.000000 15 C 4.473435 2.980395 1.480997 2.327514 0.000000 16 C 2.980395 4.473435 2.327514 1.480997 2.286061 17 O 4.038788 4.038788 2.324348 2.324348 1.399505 18 O 5.607862 3.102289 2.441172 3.504509 1.201632 19 O 3.102289 5.607862 3.504509 2.441172 3.419408 20 H 4.451513 2.615475 1.082567 2.220542 2.220456 21 H 2.615475 4.451513 2.220542 1.082567 3.320175 22 H 4.267926 2.472807 3.457651 3.932018 3.185608 23 H 2.472807 4.267926 3.932018 3.457651 3.978745 16 17 18 19 20 16 C 0.000000 17 O 1.399505 0.000000 18 O 3.419408 2.273863 0.000000 19 O 1.201632 2.273863 4.483009 0.000000 20 H 3.320175 3.300358 2.821709 4.462152 0.000000 21 H 2.220456 3.300358 4.462152 2.821709 2.665343 22 H 3.978745 3.424648 3.469375 4.814529 4.158978 23 H 3.185608 3.424648 4.814529 3.469375 4.891029 21 22 23 21 H 0.000000 22 H 4.891029 0.000000 23 H 4.158978 2.485634 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467817 -0.945731 0.695389 2 6 0 -0.276142 -1.287789 1.357554 3 6 0 -0.276142 -1.287789 -1.357554 4 6 0 -1.467817 -0.945731 -0.695389 5 6 0 0.582417 -2.397368 0.779487 6 1 0 1.601698 -2.337779 1.175280 7 1 0 0.172946 -3.348482 1.143986 8 6 0 0.582417 -2.397368 -0.779487 9 1 0 1.601698 -2.337779 -1.175280 10 1 0 0.172946 -3.348482 -1.143986 11 1 0 -0.219711 -1.143679 -2.434071 12 1 0 -0.219711 -1.143679 2.434071 13 6 0 1.029290 0.358479 0.705136 14 6 0 1.029290 0.358479 -0.705136 15 6 0 0.205530 1.508705 1.143031 16 6 0 0.205530 1.508705 -1.143031 17 8 0 -0.369413 2.075746 0.000000 18 8 0 -0.010033 1.945520 2.241504 19 8 0 -0.010033 1.945520 -2.241504 20 1 0 1.845431 0.023719 1.332671 21 1 0 1.845431 0.023719 -1.332671 22 1 0 -2.282111 -0.478701 1.242817 23 1 0 -2.282111 -0.478701 -1.242817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2285438 0.8487589 0.6470457 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0211436628 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 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") (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") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (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. Keep R1 ints in memory in canonical form, NReq=274986459. SCF Done: E(RB3LYP) = -612.684361227 A.U. after 9 cycles Convg = 0.4735D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000045425 0.000117553 -0.000006605 2 6 0.006964250 0.002794366 0.002368400 3 6 0.006964250 0.002794366 -0.002368400 4 6 -0.000045425 0.000117553 0.000006605 5 6 0.000019173 -0.000072530 0.000377070 6 1 -0.000024115 -0.000014658 -0.000003679 7 1 0.000007502 0.000005434 0.000017314 8 6 0.000019173 -0.000072530 -0.000377070 9 1 -0.000024115 -0.000014658 0.000003679 10 1 0.000007502 0.000005434 -0.000017314 11 1 -0.000030334 -0.000005294 -0.000040356 12 1 -0.000030334 -0.000005294 0.000040356 13 6 -0.006887680 -0.002824570 -0.002384906 14 6 -0.006887680 -0.002824570 0.002384906 15 6 -0.000054478 -0.000014009 -0.000217112 16 6 -0.000054478 -0.000014009 0.000217112 17 8 0.000105359 -0.000192524 0.000000000 18 8 -0.000028888 0.000052783 -0.000010730 19 8 -0.000028888 0.000052783 0.000010730 20 1 0.000031763 0.000051158 -0.000023009 21 1 0.000031763 0.000051158 0.000023009 22 1 -0.000004448 0.000006030 -0.000001598 23 1 -0.000004448 0.000006030 0.000001598 ------------------------------------------------------------------- Cartesian Forces: Max 0.006964250 RMS 0.001890284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005603089 RMS 0.000666351 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 8 10 11 12 13 14 DE= -2.80D-06 DEPred=-3.37D-06 R= 8.30D-01 SS= 1.41D+00 RLast= 1.46D-02 DXNew= 1.0091D+00 4.3669D-02 Trust test= 8.30D-01 RLast= 1.46D-02 DXMaxT set to 6.00D-01 ITU= 1 1 -1 0 0 -1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00226 0.00639 0.00791 0.00817 0.00970 Eigenvalues --- 0.01063 0.01128 0.01198 0.01295 0.01373 Eigenvalues --- 0.01545 0.01606 0.01816 0.01883 0.02130 Eigenvalues --- 0.02187 0.02355 0.02556 0.02601 0.03034 Eigenvalues --- 0.03190 0.03442 0.03768 0.03872 0.04101 Eigenvalues --- 0.04163 0.04240 0.05189 0.05517 0.05727 Eigenvalues --- 0.07262 0.08503 0.09449 0.09912 0.10031 Eigenvalues --- 0.11796 0.12571 0.12825 0.13334 0.15833 Eigenvalues --- 0.20002 0.22119 0.23166 0.25267 0.25981 Eigenvalues --- 0.25997 0.28340 0.28602 0.28978 0.29150 Eigenvalues --- 0.30667 0.31825 0.32299 0.32649 0.36288 Eigenvalues --- 0.40163 0.40178 0.41397 0.57334 0.67358 Eigenvalues --- 0.739371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-3.68953333D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79946 0.17482 0.01219 0.01352 Iteration 1 RMS(Cart)= 0.00080860 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000076 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 5.41D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65609 -0.00040 -0.00012 -0.00007 -0.00019 2.65590 R2 2.62819 -0.00063 -0.00011 -0.00004 -0.00014 2.62805 R3 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05352 R4 2.86744 0.00014 0.00013 -0.00040 -0.00027 2.86717 R5 2.05524 -0.00004 0.00004 -0.00021 -0.00017 2.05506 R6 4.15740 -0.00560 0.00000 0.00000 0.00000 4.15740 R7 2.65609 -0.00040 -0.00012 -0.00007 -0.00019 2.65590 R8 2.86744 0.00014 0.00013 -0.00040 -0.00027 2.86717 R9 2.05524 -0.00004 0.00004 -0.00021 -0.00017 2.05506 R10 4.15740 -0.00560 0.00000 0.00000 0.00000 4.15740 R11 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05352 R12 2.06935 -0.00003 0.00002 -0.00005 -0.00003 2.06932 R13 2.07452 -0.00001 0.00000 0.00004 0.00004 2.07457 R14 2.94603 -0.00061 -0.00050 -0.00278 -0.00329 2.94275 R15 5.26514 -0.00188 -0.00057 0.00466 0.00410 5.26924 R16 2.06935 -0.00003 0.00002 -0.00005 -0.00003 2.06932 R17 2.07452 -0.00001 0.00000 0.00004 0.00004 2.07457 R18 5.26514 -0.00188 -0.00057 0.00466 0.00410 5.26924 R19 2.66503 0.00068 -0.00013 0.00051 0.00038 2.66541 R20 2.79868 -0.00004 0.00001 -0.00022 -0.00020 2.79848 R21 2.04575 0.00051 0.00003 0.00002 0.00005 2.04581 R22 2.79868 -0.00004 0.00001 -0.00022 -0.00020 2.79848 R23 2.04575 0.00051 0.00003 0.00002 0.00005 2.04581 R24 2.64468 0.00039 0.00020 0.00067 0.00088 2.64556 R25 2.27076 -0.00002 -0.00010 0.00021 0.00011 2.27086 R26 2.64468 0.00039 0.00020 0.00067 0.00088 2.64556 R27 2.27076 -0.00002 -0.00010 0.00021 0.00011 2.27086 A1 2.06134 -0.00004 0.00003 -0.00031 -0.00027 2.06107 A2 2.09738 0.00002 -0.00004 0.00020 0.00016 2.09754 A3 2.09875 0.00000 -0.00002 0.00014 0.00012 2.09887 A4 2.06940 -0.00003 0.00007 -0.00059 -0.00052 2.06888 A5 2.06924 -0.00008 0.00017 -0.00020 -0.00003 2.06922 A6 1.75307 -0.00049 0.00006 -0.00026 -0.00020 1.75287 A7 2.03155 0.00002 -0.00003 -0.00013 -0.00016 2.03139 A8 1.66943 0.00066 -0.00035 0.00154 0.00118 1.67061 A9 1.73513 0.00003 -0.00015 0.00060 0.00045 1.73558 A10 2.06940 -0.00003 0.00007 -0.00059 -0.00052 2.06888 A11 2.06924 -0.00008 0.00017 -0.00020 -0.00003 2.06922 A12 1.75307 -0.00049 0.00006 -0.00026 -0.00020 1.75287 A13 2.03155 0.00002 -0.00003 -0.00013 -0.00016 2.03139 A14 1.66943 0.00066 -0.00035 0.00154 0.00118 1.67061 A15 1.73513 0.00003 -0.00015 0.00060 0.00045 1.73558 A16 2.06134 -0.00004 0.00003 -0.00031 -0.00027 2.06107 A17 2.09875 0.00000 -0.00002 0.00014 0.00012 2.09887 A18 2.09738 0.00002 -0.00004 0.00020 0.00016 2.09754 A19 1.92749 -0.00026 -0.00013 0.00019 0.00006 1.92756 A20 1.87130 0.00057 0.00003 -0.00069 -0.00066 1.87064 A21 1.96163 -0.00013 0.00007 0.00029 0.00036 1.96199 A22 1.09891 -0.00082 0.00024 -0.00139 -0.00115 1.09776 A23 1.84868 -0.00009 -0.00001 -0.00039 -0.00040 1.84829 A24 1.94061 -0.00004 -0.00003 0.00028 0.00024 1.94085 A25 0.99918 0.00025 -0.00042 0.00182 0.00141 1.00059 A26 1.90925 -0.00003 0.00007 0.00025 0.00032 1.90957 A27 2.59831 -0.00017 -0.00019 -0.00030 -0.00049 2.59782 A28 1.77067 0.00023 0.00006 0.00032 0.00037 1.77104 A29 1.96163 -0.00013 0.00007 0.00029 0.00036 1.96199 A30 1.92749 -0.00026 -0.00013 0.00019 0.00006 1.92756 A31 1.87130 0.00057 0.00003 -0.00069 -0.00066 1.87064 A32 1.09891 -0.00082 0.00024 -0.00139 -0.00115 1.09776 A33 1.94061 -0.00004 -0.00003 0.00028 0.00024 1.94085 A34 1.90925 -0.00003 0.00007 0.00025 0.00032 1.90957 A35 1.77067 0.00023 0.00006 0.00032 0.00037 1.77104 A36 1.84868 -0.00009 -0.00001 -0.00039 -0.00040 1.84829 A37 0.99918 0.00025 -0.00042 0.00182 0.00141 1.00059 A38 2.59831 -0.00017 -0.00019 -0.00030 -0.00049 2.59782 A39 1.87188 0.00018 0.00001 -0.00026 -0.00025 1.87163 A40 1.73498 -0.00044 -0.00042 0.00022 -0.00020 1.73478 A41 1.61485 0.00050 0.00012 -0.00005 0.00007 1.61492 A42 1.87096 0.00003 0.00009 0.00004 0.00013 1.87108 A43 2.18912 -0.00009 -0.00001 0.00054 0.00053 2.18966 A44 2.08071 -0.00013 0.00005 -0.00054 -0.00049 2.08022 A45 1.87188 0.00018 0.00001 -0.00026 -0.00025 1.87163 A46 1.73498 -0.00044 -0.00042 0.00022 -0.00020 1.73478 A47 1.61485 0.00050 0.00012 -0.00005 0.00007 1.61492 A48 1.87096 0.00003 0.00009 0.00004 0.00013 1.87108 A49 2.18912 -0.00009 -0.00001 0.00054 0.00053 2.18966 A50 2.08071 -0.00013 0.00005 -0.00054 -0.00049 2.08022 A51 1.87727 -0.00009 -0.00009 0.00003 -0.00006 1.87721 A52 2.28155 -0.00003 -0.00003 -0.00049 -0.00052 2.28102 A53 2.12426 0.00012 0.00012 0.00046 0.00058 2.12484 A54 1.87727 -0.00009 -0.00009 0.00003 -0.00006 1.87721 A55 2.28155 -0.00003 -0.00003 -0.00049 -0.00052 2.28102 A56 2.12426 0.00012 0.00012 0.00046 0.00058 2.12484 A57 1.91147 0.00011 0.00002 -0.00035 -0.00033 1.91114 A58 1.38153 -0.00075 -0.00010 -0.00056 -0.00065 1.38088 A59 1.38153 -0.00075 -0.00010 -0.00056 -0.00065 1.38088 D1 -0.67200 -0.00035 0.00029 -0.00083 -0.00054 -0.67254 D2 2.97958 -0.00017 -0.00015 0.00112 0.00098 2.98056 D3 1.11485 0.00013 -0.00007 0.00064 0.00057 1.11543 D4 2.71061 -0.00025 0.00040 -0.00100 -0.00060 2.71001 D5 0.07900 -0.00006 -0.00004 0.00096 0.00092 0.07992 D6 -1.78572 0.00023 0.00004 0.00047 0.00051 -1.78521 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.90038 0.00010 0.00011 -0.00018 -0.00006 -2.90045 D9 2.90038 -0.00010 -0.00011 0.00018 0.00006 2.90045 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.81410 -0.00004 -0.00035 0.00170 0.00135 2.81545 D12 -1.46268 0.00004 -0.00041 0.00096 0.00055 -1.46213 D13 0.63593 0.00030 -0.00026 0.00098 0.00072 0.63665 D14 2.23754 0.00031 -0.00012 0.00066 0.00054 2.23807 D15 -0.82665 -0.00025 0.00013 -0.00023 -0.00009 -0.82674 D16 1.17975 -0.00017 0.00007 -0.00097 -0.00090 1.17886 D17 -3.00482 0.00009 0.00022 -0.00095 -0.00072 -3.00555 D18 -1.40322 0.00010 0.00036 -0.00127 -0.00091 -1.40413 D19 0.97895 0.00015 -0.00023 0.00125 0.00102 0.97997 D20 2.98535 0.00023 -0.00029 0.00051 0.00021 2.98557 D21 -1.19922 0.00049 -0.00014 0.00053 0.00039 -1.19884 D22 0.40238 0.00050 -0.00001 0.00021 0.00020 0.40258 D23 -0.97780 -0.00021 0.00007 -0.00059 -0.00052 -0.97832 D24 0.96691 -0.00029 0.00001 -0.00054 -0.00054 0.96638 D25 3.06424 -0.00038 0.00002 -0.00108 -0.00105 3.06319 D26 1.12455 -0.00017 0.00006 -0.00085 -0.00078 1.12377 D27 3.06926 -0.00026 0.00000 -0.00080 -0.00080 3.06846 D28 -1.11659 -0.00034 0.00002 -0.00133 -0.00132 -1.11791 D29 -3.09934 0.00001 -0.00008 -0.00049 -0.00057 -3.09991 D30 -1.15462 -0.00007 -0.00015 -0.00044 -0.00059 -1.15521 D31 0.94270 -0.00016 -0.00013 -0.00098 -0.00111 0.94160 D32 0.67200 0.00035 -0.00029 0.00083 0.00054 0.67254 D33 -2.71061 0.00025 -0.00040 0.00100 0.00060 -2.71001 D34 -2.97958 0.00017 0.00015 -0.00112 -0.00098 -2.98056 D35 -0.07900 0.00006 0.00004 -0.00096 -0.00092 -0.07992 D36 -1.11485 -0.00013 0.00007 -0.00064 -0.00057 -1.11543 D37 1.78572 -0.00023 -0.00004 -0.00047 -0.00051 1.78521 D38 -0.63593 -0.00030 0.00026 -0.00098 -0.00072 -0.63665 D39 -2.81410 0.00004 0.00035 -0.00170 -0.00135 -2.81545 D40 1.46268 -0.00004 0.00041 -0.00096 -0.00055 1.46213 D41 -2.23754 -0.00031 0.00012 -0.00066 -0.00054 -2.23807 D42 3.00482 -0.00009 -0.00022 0.00095 0.00072 3.00555 D43 0.82665 0.00025 -0.00013 0.00023 0.00009 0.82674 D44 -1.17975 0.00017 -0.00007 0.00097 0.00090 -1.17886 D45 1.40322 -0.00010 -0.00036 0.00127 0.00091 1.40413 D46 1.19922 -0.00049 0.00014 -0.00053 -0.00039 1.19884 D47 -0.97895 -0.00015 0.00023 -0.00125 -0.00102 -0.97997 D48 -2.98535 -0.00023 0.00029 -0.00051 -0.00021 -2.98557 D49 -0.40238 -0.00050 0.00001 -0.00021 -0.00020 -0.40258 D50 0.97780 0.00021 -0.00007 0.00059 0.00052 0.97832 D51 -0.96691 0.00029 -0.00001 0.00054 0.00054 -0.96638 D52 -3.06424 0.00038 -0.00002 0.00108 0.00105 -3.06319 D53 -1.12455 0.00017 -0.00006 0.00085 0.00078 -1.12377 D54 -3.06926 0.00026 0.00000 0.00080 0.00080 -3.06846 D55 1.11659 0.00034 -0.00002 0.00133 0.00132 1.11791 D56 3.09934 -0.00001 0.00008 0.00049 0.00057 3.09991 D57 1.15462 0.00007 0.00015 0.00044 0.00059 1.15521 D58 -0.94270 0.00016 0.00013 0.00098 0.00111 -0.94160 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.17094 -0.00047 -0.00014 0.00068 0.00054 2.17148 D61 -2.07652 -0.00061 -0.00013 0.00052 0.00039 -2.07613 D62 1.13938 -0.00081 0.00029 -0.00138 -0.00109 1.13828 D63 -2.17094 0.00047 0.00014 -0.00068 -0.00054 -2.17148 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.03573 -0.00015 0.00001 -0.00016 -0.00015 2.03558 D66 -1.03157 -0.00034 0.00043 -0.00206 -0.00163 -1.03320 D67 2.07652 0.00061 0.00013 -0.00052 -0.00039 2.07613 D68 -2.03573 0.00015 -0.00001 0.00016 0.00015 -2.03558 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -3.06729 -0.00019 0.00042 -0.00190 -0.00148 -3.06878 D71 -1.13938 0.00081 -0.00029 0.00138 0.00109 -1.13828 D72 1.03157 0.00034 -0.00043 0.00206 0.00163 1.03320 D73 3.06729 0.00019 -0.00042 0.00190 0.00148 3.06878 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.93799 0.00048 -0.00003 -0.00059 -0.00062 -0.93860 D76 2.85638 0.00001 -0.00005 -0.00031 -0.00037 2.85601 D77 -2.30516 0.00060 -0.00069 0.00311 0.00242 -2.30274 D78 0.97230 0.00020 0.00002 -0.00046 -0.00043 0.97187 D79 0.93799 -0.00048 0.00003 0.00059 0.00062 0.93860 D80 -0.97230 -0.00020 -0.00002 0.00046 0.00043 -0.97187 D81 -2.85638 -0.00001 0.00005 0.00031 0.00037 -2.85601 D82 2.30516 -0.00060 0.00069 -0.00311 -0.00242 2.30274 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 1.84966 -0.00040 -0.00043 0.00016 -0.00027 1.84938 D85 -1.85199 -0.00078 -0.00017 0.00000 -0.00016 -1.85215 D86 -1.84966 0.00040 0.00043 -0.00016 0.00027 -1.84938 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.58154 -0.00037 0.00027 -0.00016 0.00011 2.58165 D89 1.85199 0.00078 0.00017 0.00000 0.00016 1.85215 D90 -2.58154 0.00037 -0.00027 0.00016 -0.00011 -2.58165 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -1.84238 0.00000 0.00005 0.00085 0.00091 -1.84147 D93 1.28310 0.00006 0.00041 0.00050 0.00091 1.28400 D94 0.10306 0.00004 -0.00008 0.00067 0.00059 0.10365 D95 -3.05464 0.00010 0.00028 0.00032 0.00059 -3.05405 D96 2.72571 -0.00030 0.00015 0.00092 0.00107 2.72677 D97 -0.43200 -0.00024 0.00050 0.00056 0.00106 -0.43093 D98 0.51883 0.00037 0.00011 -0.00024 -0.00013 0.51870 D99 -1.45874 -0.00023 0.00001 -0.00006 -0.00005 -1.45879 D100 2.30335 0.00014 -0.00030 -0.00010 -0.00040 2.30295 D101 1.84238 0.00000 -0.00005 -0.00085 -0.00091 1.84147 D102 -1.28310 -0.00006 -0.00041 -0.00050 -0.00091 -1.28400 D103 -0.10306 -0.00004 0.00008 -0.00067 -0.00059 -0.10365 D104 3.05464 -0.00010 -0.00028 -0.00032 -0.00059 3.05405 D105 -2.72571 0.00030 -0.00015 -0.00092 -0.00107 -2.72677 D106 0.43200 0.00024 -0.00050 -0.00056 -0.00106 0.43093 D107 -0.51883 -0.00037 -0.00011 0.00024 0.00013 -0.51870 D108 1.45874 0.00023 -0.00001 0.00006 0.00005 1.45879 D109 -2.30335 -0.00014 0.00030 0.00010 0.00040 -2.30295 D110 -0.17116 -0.00007 0.00013 -0.00107 -0.00094 -0.17210 D111 2.98479 -0.00013 -0.00018 -0.00075 -0.00093 2.98386 D112 0.17116 0.00007 -0.00013 0.00107 0.00094 0.17210 D113 -2.98479 0.00013 0.00018 0.00075 0.00093 -2.98386 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.003512 0.001800 NO RMS Displacement 0.000809 0.001200 YES Predicted change in Energy=-1.533072D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375338 -1.181756 -0.695352 2 6 0 -1.364216 0.058082 -1.357129 3 6 0 -1.364216 0.058082 1.357129 4 6 0 -1.375338 -1.181756 0.695352 5 6 0 -2.184401 1.195902 -0.778618 6 1 0 -1.838619 2.156472 -1.174655 7 1 0 -3.212466 1.072724 -1.143455 8 6 0 -2.184401 1.195902 0.778618 9 1 0 -1.838619 2.156472 1.174655 10 1 0 -3.212466 1.072724 1.143455 11 1 0 -1.210935 0.071384 2.433682 12 1 0 -1.210935 0.071384 -2.433682 13 6 0 0.586033 0.840107 -0.705236 14 6 0 0.586033 0.840107 0.705236 15 6 0 1.453301 -0.277480 -1.143277 16 6 0 1.453301 -0.277480 1.143277 17 8 0 1.832256 -0.991080 0.000000 18 8 0 1.810491 -0.607831 -2.242067 19 8 0 1.810491 -0.607831 2.242067 20 1 0 0.497995 1.717519 -1.333257 21 1 0 0.497995 1.717519 1.333257 22 1 0 -1.159358 -2.095218 -1.242893 23 1 0 -1.159358 -2.095218 1.242893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405443 0.000000 3 C 2.397916 2.714258 0.000000 4 C 1.390704 2.397916 1.405443 0.000000 5 C 2.512921 1.517239 2.555142 2.912117 0.000000 6 H 3.404133 2.159073 3.322383 3.854260 1.095037 7 H 2.942535 2.119241 3.270849 3.440775 1.097814 8 C 2.912117 2.555142 1.517239 2.512921 1.557235 9 H 3.854260 3.322383 2.159073 3.404133 2.203982 10 H 3.440775 3.270849 2.119241 2.942535 2.183221 11 H 3.374647 3.793932 1.087492 2.149228 3.539922 12 H 2.149228 1.087492 3.793932 3.374647 2.225177 13 C 2.816914 2.200000 2.944212 3.145879 2.794151 14 C 3.145879 2.944212 2.200000 2.816914 3.162865 15 C 3.003257 2.845476 3.781935 3.492774 3.941663 16 C 3.492774 3.781935 2.845476 3.003257 4.370058 17 O 3.287633 3.627667 3.627667 3.287633 4.639253 18 O 3.587649 3.362338 4.845247 4.371193 4.621071 19 O 4.371193 4.845247 3.362338 3.587649 5.323265 20 H 3.510284 2.494420 3.668751 4.003801 2.788362 21 H 4.003801 3.668751 2.494420 3.510284 3.453599 22 H 1.086674 2.166037 3.382127 2.153567 3.478179 23 H 2.153567 3.382127 2.166037 1.086674 3.996084 6 7 8 9 10 6 H 0.000000 7 H 1.750125 0.000000 8 C 2.203982 2.183221 0.000000 9 H 2.349311 2.904411 1.095037 0.000000 10 H 2.904411 2.286911 1.097814 1.750125 0.000000 11 H 4.214460 4.219564 2.225177 2.515298 2.583310 12 H 2.515298 2.583310 3.539922 4.214460 4.219564 13 C 2.798590 3.830762 3.162865 3.338524 4.230882 14 C 3.338524 4.230882 2.794151 2.798590 3.830762 15 C 4.094122 4.857204 4.370058 4.704643 5.368573 16 C 4.704643 5.368573 3.941663 4.094122 4.857204 17 O 4.976165 5.569200 4.639253 4.976165 5.569200 18 O 4.700716 5.409372 5.323265 5.712387 6.286185 19 O 5.712387 6.286185 4.621071 4.700716 5.409372 20 H 2.382771 3.770849 3.453599 3.455730 4.507481 21 H 3.455730 4.507481 2.788362 2.382771 3.770849 22 H 4.306148 3.776373 3.996084 4.937894 4.466068 23 H 4.937894 4.466068 3.478179 4.306148 3.776373 11 12 13 14 15 11 H 0.000000 12 H 4.867364 0.000000 13 C 3.697680 2.609129 0.000000 14 C 2.609129 3.697680 1.410472 0.000000 15 C 4.473757 2.980773 1.480890 2.327693 0.000000 16 C 2.980773 4.473757 2.327693 1.480890 2.286554 17 O 4.038892 4.038892 2.324581 2.324581 1.399969 18 O 5.608296 3.102751 2.440834 3.504628 1.201689 19 O 3.102751 5.608296 3.504628 2.440834 3.420127 20 H 4.451969 2.615557 1.082595 2.221048 2.220072 21 H 2.615557 4.451969 2.221048 1.082595 3.320519 22 H 4.267790 2.472813 3.457108 3.931632 3.184350 23 H 2.472813 4.267790 3.931632 3.457108 3.977935 16 17 18 19 20 16 C 0.000000 17 O 1.399969 0.000000 18 O 3.420127 2.274691 0.000000 19 O 1.201689 2.274691 4.484134 0.000000 20 H 3.320519 3.300656 2.820608 4.462380 0.000000 21 H 2.220072 3.300656 4.462380 2.820608 2.666513 22 H 3.977935 3.422522 3.468526 4.814278 4.158358 23 H 3.184350 3.422522 4.814278 3.468526 4.890841 21 22 23 21 H 0.000000 22 H 4.890841 0.000000 23 H 4.158358 2.485786 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467152 -0.945159 0.695352 2 6 0 -0.275500 -1.287630 1.357129 3 6 0 -0.275500 -1.287630 -1.357129 4 6 0 -1.467152 -0.945159 -0.695352 5 6 0 0.581586 -2.397919 0.778618 6 1 0 1.600856 -2.340049 1.174655 7 1 0 0.170696 -3.348318 1.143455 8 6 0 0.581586 -2.397919 -0.778618 9 1 0 1.600856 -2.340049 -1.174655 10 1 0 0.170696 -3.348318 -1.143455 11 1 0 -0.219091 -1.144487 -2.433682 12 1 0 -0.219091 -1.144487 2.433682 13 6 0 1.029607 0.359103 0.705236 14 6 0 1.029607 0.359103 -0.705236 15 6 0 0.205326 1.508762 1.143277 16 6 0 0.205326 1.508762 -1.143277 17 8 0 -0.370784 2.075269 0.000000 18 8 0 -0.009607 1.945248 2.242067 19 8 0 -0.009607 1.945248 -2.242067 20 1 0 1.845601 0.024807 1.333257 21 1 0 1.845601 0.024807 -1.333257 22 1 0 -2.281263 -0.477952 1.242893 23 1 0 -2.281263 -0.477952 -1.242893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2286396 0.8488511 0.6470221 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0442745536 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 111 104 NBsUse= 215 1.00D-06 NBFU= 111 104 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") (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") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (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. Keep R1 ints in memory in canonical form, NReq=274986459. SCF Done: E(RB3LYP) = -612.684361513 A.U. after 8 cycles Convg = 0.7065D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000022116 0.000001812 -0.000001605 2 6 0.006966042 0.002744666 0.002283532 3 6 0.006966042 0.002744666 -0.002283532 4 6 -0.000022116 0.000001812 0.000001605 5 6 -0.000019086 0.000020444 -0.000322601 6 1 0.000021059 0.000000400 -0.000027977 7 1 0.000002887 0.000023357 -0.000000273 8 6 -0.000019086 0.000020444 0.000322601 9 1 0.000021059 0.000000400 0.000027977 10 1 0.000002887 0.000023357 0.000000273 11 1 0.000015039 0.000001024 0.000018177 12 1 0.000015039 0.000001024 -0.000018177 13 6 -0.006969897 -0.002785072 -0.002278774 14 6 -0.006969897 -0.002785072 0.002278774 15 6 -0.000035179 -0.000076850 -0.000140306 16 6 -0.000035179 -0.000076850 0.000140306 17 8 0.000071522 0.000012213 0.000000000 18 8 -0.000011340 -0.000012971 0.000182433 19 8 -0.000011340 -0.000012971 -0.000182433 20 1 0.000021950 0.000073704 0.000031284 21 1 0.000021950 0.000073704 -0.000031284 22 1 -0.000005120 0.000003380 -0.000002452 23 1 -0.000005120 0.000003380 0.000002452 ------------------------------------------------------------------- Cartesian Forces: Max 0.006969897 RMS 0.001888025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005588933 RMS 0.000664119 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 8 10 11 12 13 14 15 DE= -2.87D-07 DEPred=-1.53D-06 R= 1.87D-01 Trust test= 1.87D-01 RLast= 1.16D-02 DXMaxT set to 6.00D-01 ITU= 0 1 1 -1 0 0 -1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00226 0.00639 0.00791 0.00885 0.00931 Eigenvalues --- 0.01063 0.01128 0.01201 0.01278 0.01373 Eigenvalues --- 0.01522 0.01605 0.01816 0.01960 0.02129 Eigenvalues --- 0.02156 0.02354 0.02580 0.02601 0.03034 Eigenvalues --- 0.03243 0.03477 0.03802 0.03872 0.04098 Eigenvalues --- 0.04240 0.04276 0.05304 0.05487 0.05727 Eigenvalues --- 0.07268 0.08502 0.09449 0.09955 0.10029 Eigenvalues --- 0.11795 0.12570 0.13333 0.14030 0.17417 Eigenvalues --- 0.20823 0.23166 0.23402 0.25265 0.25856 Eigenvalues --- 0.25979 0.28340 0.28617 0.28977 0.29235 Eigenvalues --- 0.31068 0.31763 0.32415 0.32642 0.37001 Eigenvalues --- 0.40163 0.40181 0.41364 0.57240 0.67358 Eigenvalues --- 0.755391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.22596304D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59493 0.38784 0.02744 -0.00255 -0.00766 Iteration 1 RMS(Cart)= 0.00027806 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65590 -0.00025 0.00004 -0.00005 -0.00002 2.65589 R2 2.62805 -0.00052 0.00009 -0.00009 0.00000 2.62805 R3 2.05352 0.00000 0.00000 0.00000 0.00001 2.05352 R4 2.86717 0.00025 0.00011 -0.00013 -0.00002 2.86715 R5 2.05506 0.00002 0.00008 -0.00007 0.00000 2.05507 R6 4.15740 -0.00559 0.00000 0.00000 0.00000 4.15740 R7 2.65590 -0.00025 0.00004 -0.00005 -0.00002 2.65589 R8 2.86717 0.00025 0.00011 -0.00013 -0.00002 2.86715 R9 2.05506 0.00002 0.00008 -0.00007 0.00000 2.05507 R10 4.15740 -0.00559 0.00000 0.00000 0.00000 4.15740 R11 2.05352 0.00000 0.00000 0.00000 0.00001 2.05352 R12 2.06932 0.00001 0.00001 -0.00001 -0.00001 2.06931 R13 2.07457 0.00000 -0.00002 -0.00001 -0.00003 2.07454 R14 2.94275 0.00005 0.00137 0.00026 0.00163 2.94438 R15 5.26924 -0.00194 -0.00170 0.00125 -0.00044 5.26880 R16 2.06932 0.00001 0.00001 -0.00001 -0.00001 2.06931 R17 2.07457 0.00000 -0.00002 -0.00001 -0.00003 2.07454 R18 5.26924 -0.00194 -0.00170 0.00125 -0.00044 5.26880 R19 2.66541 0.00063 -0.00012 0.00015 0.00003 2.66544 R20 2.79848 -0.00001 0.00009 0.00013 0.00021 2.79869 R21 2.04581 0.00053 -0.00002 0.00012 0.00010 2.04591 R22 2.79848 -0.00001 0.00009 0.00013 0.00021 2.79869 R23 2.04581 0.00053 -0.00002 0.00012 0.00010 2.04591 R24 2.64556 0.00012 -0.00022 0.00010 -0.00011 2.64545 R25 2.27086 -0.00017 -0.00001 -0.00022 -0.00023 2.27063 R26 2.64556 0.00012 -0.00022 0.00010 -0.00011 2.64545 R27 2.27086 -0.00017 -0.00001 -0.00022 -0.00023 2.27063 A1 2.06107 -0.00001 0.00011 0.00004 0.00015 2.06122 A2 2.09754 0.00001 -0.00005 -0.00005 -0.00010 2.09744 A3 2.09887 -0.00002 -0.00005 -0.00005 -0.00011 2.09876 A4 2.06888 0.00001 0.00026 -0.00028 -0.00002 2.06886 A5 2.06922 -0.00008 -0.00002 0.00002 0.00000 2.06922 A6 1.75287 -0.00051 0.00006 0.00016 0.00022 1.75309 A7 2.03139 -0.00001 0.00007 0.00003 0.00011 2.03149 A8 1.67061 0.00063 -0.00049 0.00023 -0.00027 1.67035 A9 1.73558 0.00005 -0.00020 0.00006 -0.00013 1.73545 A10 2.06888 0.00001 0.00026 -0.00028 -0.00002 2.06886 A11 2.06922 -0.00008 -0.00002 0.00002 0.00000 2.06922 A12 1.75287 -0.00051 0.00006 0.00016 0.00022 1.75309 A13 2.03139 -0.00001 0.00007 0.00003 0.00011 2.03149 A14 1.67061 0.00063 -0.00049 0.00023 -0.00027 1.67035 A15 1.73558 0.00005 -0.00020 0.00006 -0.00013 1.73545 A16 2.06107 -0.00001 0.00011 0.00004 0.00015 2.06122 A17 2.09887 -0.00002 -0.00005 -0.00005 -0.00011 2.09876 A18 2.09754 0.00001 -0.00005 -0.00005 -0.00010 2.09744 A19 1.92756 -0.00025 -0.00002 -0.00004 -0.00006 1.92749 A20 1.87064 0.00058 0.00028 0.00010 0.00038 1.87102 A21 1.96199 -0.00020 -0.00016 -0.00002 -0.00017 1.96182 A22 1.09776 -0.00080 0.00049 -0.00007 0.00042 1.09819 A23 1.84829 -0.00010 0.00018 -0.00005 0.00012 1.84841 A24 1.94085 -0.00003 -0.00009 0.00020 0.00011 1.94096 A25 1.00059 0.00025 -0.00059 0.00024 -0.00036 1.00023 A26 1.90957 0.00002 -0.00015 -0.00021 -0.00035 1.90922 A27 2.59782 -0.00016 0.00022 0.00035 0.00057 2.59839 A28 1.77104 0.00017 -0.00016 -0.00012 -0.00028 1.77076 A29 1.96199 -0.00020 -0.00016 -0.00002 -0.00017 1.96182 A30 1.92756 -0.00025 -0.00002 -0.00004 -0.00006 1.92749 A31 1.87064 0.00058 0.00028 0.00010 0.00038 1.87102 A32 1.09776 -0.00080 0.00049 -0.00007 0.00042 1.09819 A33 1.94085 -0.00003 -0.00009 0.00020 0.00011 1.94096 A34 1.90957 0.00002 -0.00015 -0.00021 -0.00035 1.90922 A35 1.77104 0.00017 -0.00016 -0.00012 -0.00028 1.77076 A36 1.84829 -0.00010 0.00018 -0.00005 0.00012 1.84841 A37 1.00059 0.00025 -0.00059 0.00024 -0.00036 1.00023 A38 2.59782 -0.00016 0.00022 0.00035 0.00057 2.59839 A39 1.87163 0.00024 0.00009 -0.00001 0.00008 1.87171 A40 1.73478 -0.00045 0.00002 -0.00016 -0.00014 1.73463 A41 1.61492 0.00050 0.00000 0.00044 0.00044 1.61536 A42 1.87108 -0.00004 -0.00003 -0.00001 -0.00004 1.87105 A43 2.18966 -0.00007 -0.00025 -0.00024 -0.00049 2.18917 A44 2.08022 -0.00010 0.00023 0.00008 0.00031 2.08053 A45 1.87163 0.00024 0.00009 -0.00001 0.00008 1.87171 A46 1.73478 -0.00045 0.00002 -0.00016 -0.00014 1.73463 A47 1.61492 0.00050 0.00000 0.00044 0.00044 1.61536 A48 1.87108 -0.00004 -0.00003 -0.00001 -0.00004 1.87105 A49 2.18966 -0.00007 -0.00025 -0.00024 -0.00049 2.18917 A50 2.08022 -0.00010 0.00023 0.00008 0.00031 2.08053 A51 1.87721 -0.00004 0.00004 0.00003 0.00007 1.87728 A52 2.28102 0.00010 0.00024 0.00000 0.00024 2.28127 A53 2.12484 -0.00006 -0.00028 -0.00003 -0.00031 2.12453 A54 1.87721 -0.00004 0.00004 0.00003 0.00007 1.87728 A55 2.28102 0.00010 0.00024 0.00000 0.00024 2.28127 A56 2.12484 -0.00006 -0.00028 -0.00003 -0.00031 2.12453 A57 1.91114 0.00014 0.00009 0.00001 0.00010 1.91124 A58 1.38088 -0.00072 0.00026 -0.00038 -0.00011 1.38077 A59 1.38088 -0.00072 0.00026 -0.00038 -0.00011 1.38077 D1 -0.67254 -0.00038 0.00026 -0.00040 -0.00014 -0.67268 D2 2.98056 -0.00022 -0.00041 0.00007 -0.00034 2.98021 D3 1.11543 0.00007 -0.00021 -0.00012 -0.00033 1.11510 D4 2.71001 -0.00024 0.00025 -0.00013 0.00013 2.71014 D5 0.07992 -0.00008 -0.00042 0.00034 -0.00008 0.07984 D6 -1.78521 0.00020 -0.00022 0.00015 -0.00006 -1.78527 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.90045 0.00013 -0.00001 0.00027 0.00026 -2.90018 D9 2.90045 -0.00013 0.00001 -0.00027 -0.00026 2.90018 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.81545 -0.00007 -0.00059 0.00057 -0.00002 2.81544 D12 -1.46213 0.00001 -0.00024 0.00055 0.00030 -1.46183 D13 0.63665 0.00029 -0.00033 0.00035 0.00001 0.63666 D14 2.23807 0.00027 -0.00025 0.00018 -0.00007 2.23800 D15 -0.82674 -0.00025 0.00004 0.00012 0.00016 -0.82659 D16 1.17886 -0.00017 0.00039 0.00009 0.00048 1.17934 D17 -3.00555 0.00012 0.00030 -0.00011 0.00019 -3.00536 D18 -1.40413 0.00010 0.00038 -0.00027 0.00010 -1.40402 D19 0.97997 0.00015 -0.00043 0.00032 -0.00011 0.97985 D20 2.98557 0.00023 -0.00008 0.00029 0.00021 2.98578 D21 -1.19884 0.00052 -0.00017 0.00009 -0.00008 -1.19892 D22 0.40258 0.00050 -0.00009 -0.00007 -0.00017 0.40242 D23 -0.97832 -0.00017 0.00019 0.00013 0.00032 -0.97800 D24 0.96638 -0.00032 0.00020 0.00005 0.00025 0.96663 D25 3.06319 -0.00038 0.00043 0.00020 0.00064 3.06383 D26 1.12377 -0.00010 0.00034 -0.00007 0.00027 1.12404 D27 3.06846 -0.00025 0.00034 -0.00014 0.00020 3.06866 D28 -1.11791 -0.00031 0.00058 0.00001 0.00059 -1.11732 D29 -3.09991 0.00006 0.00025 0.00004 0.00029 -3.09962 D30 -1.15521 -0.00009 0.00026 -0.00004 0.00022 -1.15499 D31 0.94160 -0.00015 0.00050 0.00011 0.00061 0.94221 D32 0.67254 0.00038 -0.00026 0.00040 0.00014 0.67268 D33 -2.71001 0.00024 -0.00025 0.00013 -0.00013 -2.71014 D34 -2.98056 0.00022 0.00041 -0.00007 0.00034 -2.98021 D35 -0.07992 0.00008 0.00042 -0.00034 0.00008 -0.07984 D36 -1.11543 -0.00007 0.00021 0.00012 0.00033 -1.11510 D37 1.78521 -0.00020 0.00022 -0.00015 0.00006 1.78527 D38 -0.63665 -0.00029 0.00033 -0.00035 -0.00001 -0.63666 D39 -2.81545 0.00007 0.00059 -0.00057 0.00002 -2.81544 D40 1.46213 -0.00001 0.00024 -0.00055 -0.00030 1.46183 D41 -2.23807 -0.00027 0.00025 -0.00018 0.00007 -2.23800 D42 3.00555 -0.00012 -0.00030 0.00011 -0.00019 3.00536 D43 0.82674 0.00025 -0.00004 -0.00012 -0.00016 0.82659 D44 -1.17886 0.00017 -0.00039 -0.00009 -0.00048 -1.17934 D45 1.40413 -0.00010 -0.00038 0.00027 -0.00010 1.40402 D46 1.19884 -0.00052 0.00017 -0.00009 0.00008 1.19892 D47 -0.97997 -0.00015 0.00043 -0.00032 0.00011 -0.97985 D48 -2.98557 -0.00023 0.00008 -0.00029 -0.00021 -2.98578 D49 -0.40258 -0.00050 0.00009 0.00007 0.00017 -0.40242 D50 0.97832 0.00017 -0.00019 -0.00013 -0.00032 0.97800 D51 -0.96638 0.00032 -0.00020 -0.00005 -0.00025 -0.96663 D52 -3.06319 0.00038 -0.00043 -0.00020 -0.00064 -3.06383 D53 -1.12377 0.00010 -0.00034 0.00007 -0.00027 -1.12404 D54 -3.06846 0.00025 -0.00034 0.00014 -0.00020 -3.06866 D55 1.11791 0.00031 -0.00058 -0.00001 -0.00059 1.11732 D56 3.09991 -0.00006 -0.00025 -0.00004 -0.00029 3.09962 D57 1.15521 0.00009 -0.00026 0.00004 -0.00022 1.15499 D58 -0.94160 0.00015 -0.00050 -0.00011 -0.00061 -0.94221 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.17148 -0.00049 -0.00022 0.00009 -0.00013 2.17136 D61 -2.07613 -0.00061 -0.00015 0.00002 -0.00013 -2.07625 D62 1.13828 -0.00081 0.00047 -0.00012 0.00035 1.13863 D63 -2.17148 0.00049 0.00022 -0.00009 0.00013 -2.17136 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.03558 -0.00012 0.00007 -0.00007 0.00000 2.03558 D66 -1.03320 -0.00032 0.00069 -0.00021 0.00048 -1.03272 D67 2.07613 0.00061 0.00015 -0.00002 0.00013 2.07625 D68 -2.03558 0.00012 -0.00007 0.00007 0.00000 -2.03558 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -3.06878 -0.00020 0.00062 -0.00014 0.00048 -3.06830 D71 -1.13828 0.00081 -0.00047 0.00012 -0.00035 -1.13863 D72 1.03320 0.00032 -0.00069 0.00021 -0.00048 1.03272 D73 3.06878 0.00020 -0.00062 0.00014 -0.00048 3.06830 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.93860 0.00050 0.00029 0.00025 0.00053 -0.93807 D76 2.85601 0.00004 0.00019 0.00060 0.00079 2.85680 D77 -2.30274 0.00057 -0.00099 0.00045 -0.00053 -2.30327 D78 0.97187 0.00017 0.00021 0.00028 0.00049 0.97236 D79 0.93860 -0.00050 -0.00029 -0.00025 -0.00053 0.93807 D80 -0.97187 -0.00017 -0.00021 -0.00028 -0.00049 -0.97236 D81 -2.85601 -0.00004 -0.00019 -0.00060 -0.00079 -2.85680 D82 2.30274 -0.00057 0.00099 -0.00045 0.00053 2.30327 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 1.84938 -0.00042 0.00005 -0.00019 -0.00014 1.84924 D85 -1.85215 -0.00082 0.00006 -0.00045 -0.00039 -1.85254 D86 -1.84938 0.00042 -0.00005 0.00019 0.00014 -1.84924 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.58165 -0.00040 0.00001 -0.00026 -0.00025 2.58140 D89 1.85215 0.00082 -0.00006 0.00045 0.00039 1.85254 D90 -2.58165 0.00040 -0.00001 0.00026 0.00025 -2.58140 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -1.84147 -0.00004 -0.00046 -0.00009 -0.00055 -1.84202 D93 1.28400 0.00004 -0.00048 0.00022 -0.00027 1.28374 D94 0.10365 0.00003 -0.00036 -0.00016 -0.00052 0.10313 D95 -3.05405 0.00011 -0.00038 0.00014 -0.00024 -3.05429 D96 2.72677 -0.00033 -0.00052 -0.00053 -0.00105 2.72572 D97 -0.43093 -0.00025 -0.00055 -0.00023 -0.00077 -0.43170 D98 0.51870 0.00039 0.00004 -0.00014 -0.00009 0.51861 D99 -1.45879 -0.00029 0.00001 -0.00039 -0.00037 -1.45917 D100 2.30295 0.00014 0.00010 -0.00005 0.00005 2.30300 D101 1.84147 0.00004 0.00046 0.00009 0.00055 1.84202 D102 -1.28400 -0.00004 0.00048 -0.00022 0.00027 -1.28374 D103 -0.10365 -0.00003 0.00036 0.00016 0.00052 -0.10313 D104 3.05405 -0.00011 0.00038 -0.00014 0.00024 3.05429 D105 -2.72677 0.00033 0.00052 0.00053 0.00105 -2.72572 D106 0.43093 0.00025 0.00055 0.00023 0.00077 0.43170 D107 -0.51870 -0.00039 -0.00004 0.00014 0.00009 -0.51861 D108 1.45879 0.00029 -0.00001 0.00039 0.00037 1.45917 D109 -2.30295 -0.00014 -0.00010 0.00005 -0.00005 -2.30300 D110 -0.17210 -0.00007 0.00058 0.00027 0.00086 -0.17125 D111 2.98386 -0.00014 0.00060 0.00000 0.00060 2.98446 D112 0.17210 0.00007 -0.00058 -0.00027 -0.00086 0.17125 D113 -2.98386 0.00014 -0.00060 0.00000 -0.00060 -2.98446 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001025 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-5.845744D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4054 -DE/DX = -0.0002 ! ! R2 R(1,4) 1.3907 -DE/DX = -0.0005 ! ! R3 R(1,22) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5172 -DE/DX = 0.0002 ! ! R5 R(2,12) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,13) 2.2 -DE/DX = -0.0056 ! ! R7 R(3,4) 1.4054 -DE/DX = -0.0002 ! ! R8 R(3,8) 1.5172 -DE/DX = 0.0002 ! ! R9 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,14) 2.2 -DE/DX = -0.0056 ! ! R11 R(4,23) 1.0867 -DE/DX = 0.0 ! ! R12 R(5,6) 1.095 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0978 -DE/DX = 0.0 ! ! R14 R(5,8) 1.5572 -DE/DX = 0.0001 ! ! R15 R(5,20) 2.7884 -DE/DX = -0.0019 ! ! R16 R(8,9) 1.095 -DE/DX = 0.0 ! ! R17 R(8,10) 1.0978 -DE/DX = 0.0 ! ! R18 R(8,21) 2.7884 -DE/DX = -0.0019 ! ! R19 R(13,14) 1.4105 -DE/DX = 0.0006 ! ! R20 R(13,15) 1.4809 -DE/DX = 0.0 ! ! R21 R(13,20) 1.0826 -DE/DX = 0.0005 ! ! R22 R(14,16) 1.4809 -DE/DX = 0.0 ! ! R23 R(14,21) 1.0826 -DE/DX = 0.0005 ! ! R24 R(15,17) 1.4 -DE/DX = 0.0001 ! ! R25 R(15,18) 1.2017 -DE/DX = -0.0002 ! ! R26 R(16,17) 1.4 -DE/DX = 0.0001 ! ! R27 R(16,19) 1.2017 -DE/DX = -0.0002 ! ! A1 A(2,1,4) 118.0906 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.1805 -DE/DX = 0.0 ! ! A3 A(4,1,22) 120.2563 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.5383 -DE/DX = 0.0 ! ! A5 A(1,2,12) 118.5573 -DE/DX = -0.0001 ! ! A6 A(1,2,13) 100.4322 -DE/DX = -0.0005 ! ! A7 A(5,2,12) 116.3899 -DE/DX = 0.0 ! ! A8 A(5,2,13) 95.7192 -DE/DX = 0.0006 ! ! A9 A(12,2,13) 99.4414 -DE/DX = 0.0001 ! ! A10 A(4,3,8) 118.5383 -DE/DX = 0.0 ! ! A11 A(4,3,11) 118.5573 -DE/DX = -0.0001 ! ! A12 A(4,3,14) 100.4322 -DE/DX = -0.0005 ! ! A13 A(8,3,11) 116.3899 -DE/DX = 0.0 ! ! A14 A(8,3,14) 95.7192 -DE/DX = 0.0006 ! ! A15 A(11,3,14) 99.4414 -DE/DX = 0.0001 ! ! A16 A(1,4,3) 118.0906 -DE/DX = 0.0 ! ! A17 A(1,4,23) 120.2563 -DE/DX = 0.0 ! ! A18 A(3,4,23) 120.1805 -DE/DX = 0.0 ! ! A19 A(2,5,6) 110.4408 -DE/DX = -0.0002 ! ! A20 A(2,5,7) 107.1799 -DE/DX = 0.0006 ! ! A21 A(2,5,8) 112.4138 -DE/DX = -0.0002 ! ! A22 A(2,5,20) 62.8971 -DE/DX = -0.0008 ! ! A23 A(6,5,7) 105.8989 -DE/DX = -0.0001 ! ! A24 A(6,5,8) 111.2026 -DE/DX = 0.0 ! ! A25 A(6,5,20) 57.3293 -DE/DX = 0.0002 ! ! A26 A(7,5,8) 109.4103 -DE/DX = 0.0 ! ! A27 A(7,5,20) 148.844 -DE/DX = -0.0002 ! ! A28 A(8,5,20) 101.4734 -DE/DX = 0.0002 ! ! A29 A(3,8,5) 112.4138 -DE/DX = -0.0002 ! ! A30 A(3,8,9) 110.4408 -DE/DX = -0.0002 ! ! A31 A(3,8,10) 107.1799 -DE/DX = 0.0006 ! ! A32 A(3,8,21) 62.8971 -DE/DX = -0.0008 ! ! A33 A(5,8,9) 111.2026 -DE/DX = 0.0 ! ! A34 A(5,8,10) 109.4103 -DE/DX = 0.0 ! ! A35 A(5,8,21) 101.4734 -DE/DX = 0.0002 ! ! A36 A(9,8,10) 105.8989 -DE/DX = -0.0001 ! ! A37 A(9,8,21) 57.3293 -DE/DX = 0.0002 ! ! A38 A(10,8,21) 148.844 -DE/DX = -0.0002 ! ! A39 A(2,13,14) 107.2364 -DE/DX = 0.0002 ! ! A40 A(2,13,15) 99.3954 -DE/DX = -0.0004 ! ! A41 A(2,13,20) 92.5282 -DE/DX = 0.0005 ! ! A42 A(14,13,15) 107.2053 -DE/DX = 0.0 ! ! A43 A(14,13,20) 125.4581 -DE/DX = -0.0001 ! ! A44 A(15,13,20) 119.1877 -DE/DX = -0.0001 ! ! A45 A(3,14,13) 107.2364 -DE/DX = 0.0002 ! ! A46 A(3,14,16) 99.3954 -DE/DX = -0.0004 ! ! A47 A(3,14,21) 92.5282 -DE/DX = 0.0005 ! ! A48 A(13,14,16) 107.2053 -DE/DX = 0.0 ! ! A49 A(13,14,21) 125.4581 -DE/DX = -0.0001 ! ! A50 A(16,14,21) 119.1877 -DE/DX = -0.0001 ! ! A51 A(13,15,17) 107.5562 -DE/DX = 0.0 ! ! A52 A(13,15,18) 130.6931 -DE/DX = 0.0001 ! ! A53 A(17,15,18) 121.7444 -DE/DX = -0.0001 ! ! A54 A(14,16,17) 107.5562 -DE/DX = 0.0 ! ! A55 A(14,16,19) 130.6931 -DE/DX = 0.0001 ! ! A56 A(17,16,19) 121.7444 -DE/DX = -0.0001 ! ! A57 A(15,17,16) 109.5005 -DE/DX = 0.0001 ! ! A58 A(5,20,13) 79.1188 -DE/DX = -0.0007 ! ! A59 A(8,21,14) 79.1188 -DE/DX = -0.0007 ! ! D1 D(4,1,2,5) -38.5338 -DE/DX = -0.0004 ! ! D2 D(4,1,2,12) 170.7733 -DE/DX = -0.0002 ! ! D3 D(4,1,2,13) 63.9092 -DE/DX = 0.0001 ! ! D4 D(22,1,2,5) 155.2721 -DE/DX = -0.0002 ! ! D5 D(22,1,2,12) 4.5792 -DE/DX = -0.0001 ! ! D6 D(22,1,2,13) -102.285 -DE/DX = 0.0002 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,23) -166.1833 -DE/DX = 0.0001 ! ! D9 D(22,1,4,3) 166.1833 -DE/DX = -0.0001 ! ! D10 D(22,1,4,23) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 161.3136 -DE/DX = -0.0001 ! ! D12 D(1,2,5,7) -83.774 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 36.4773 -DE/DX = 0.0003 ! ! D14 D(1,2,5,20) 128.232 -DE/DX = 0.0003 ! ! D15 D(12,2,5,6) -47.3689 -DE/DX = -0.0002 ! ! D16 D(12,2,5,7) 67.5435 -DE/DX = -0.0002 ! ! D17 D(12,2,5,8) -172.2052 -DE/DX = 0.0001 ! ! D18 D(12,2,5,20) -80.4505 -DE/DX = 0.0001 ! ! D19 D(13,2,5,6) 56.148 -DE/DX = 0.0001 ! ! D20 D(13,2,5,7) 171.0603 -DE/DX = 0.0002 ! ! D21 D(13,2,5,8) -68.6883 -DE/DX = 0.0005 ! ! D22 D(13,2,5,20) 23.0664 -DE/DX = 0.0005 ! ! D23 D(1,2,13,14) -56.0537 -DE/DX = -0.0002 ! ! D24 D(1,2,13,15) 55.3694 -DE/DX = -0.0003 ! ! D25 D(1,2,13,20) 175.5078 -DE/DX = -0.0004 ! ! D26 D(5,2,13,14) 64.387 -DE/DX = -0.0001 ! ! D27 D(5,2,13,15) 175.8101 -DE/DX = -0.0002 ! ! D28 D(5,2,13,20) -64.0515 -DE/DX = -0.0003 ! ! D29 D(12,2,13,14) -177.6118 -DE/DX = 0.0001 ! ! D30 D(12,2,13,15) -66.1888 -DE/DX = -0.0001 ! ! D31 D(12,2,13,20) 53.9496 -DE/DX = -0.0002 ! ! D32 D(8,3,4,1) 38.5338 -DE/DX = 0.0004 ! ! D33 D(8,3,4,23) -155.2721 -DE/DX = 0.0002 ! ! D34 D(11,3,4,1) -170.7733 -DE/DX = 0.0002 ! ! D35 D(11,3,4,23) -4.5792 -DE/DX = 0.0001 ! ! D36 D(14,3,4,1) -63.9092 -DE/DX = -0.0001 ! ! D37 D(14,3,4,23) 102.285 -DE/DX = -0.0002 ! ! D38 D(4,3,8,5) -36.4773 -DE/DX = -0.0003 ! ! D39 D(4,3,8,9) -161.3136 -DE/DX = 0.0001 ! ! D40 D(4,3,8,10) 83.774 -DE/DX = 0.0 ! ! D41 D(4,3,8,21) -128.232 -DE/DX = -0.0003 ! ! D42 D(11,3,8,5) 172.2052 -DE/DX = -0.0001 ! ! D43 D(11,3,8,9) 47.3689 -DE/DX = 0.0002 ! ! D44 D(11,3,8,10) -67.5435 -DE/DX = 0.0002 ! ! D45 D(11,3,8,21) 80.4505 -DE/DX = -0.0001 ! ! D46 D(14,3,8,5) 68.6883 -DE/DX = -0.0005 ! ! D47 D(14,3,8,9) -56.148 -DE/DX = -0.0001 ! ! D48 D(14,3,8,10) -171.0603 -DE/DX = -0.0002 ! ! D49 D(14,3,8,21) -23.0664 -DE/DX = -0.0005 ! ! D50 D(4,3,14,13) 56.0537 -DE/DX = 0.0002 ! ! D51 D(4,3,14,16) -55.3694 -DE/DX = 0.0003 ! ! D52 D(4,3,14,21) -175.5078 -DE/DX = 0.0004 ! ! D53 D(8,3,14,13) -64.387 -DE/DX = 0.0001 ! ! D54 D(8,3,14,16) -175.8101 -DE/DX = 0.0002 ! ! D55 D(8,3,14,21) 64.0515 -DE/DX = 0.0003 ! ! D56 D(11,3,14,13) 177.6118 -DE/DX = -0.0001 ! ! D57 D(11,3,14,16) 66.1888 -DE/DX = 0.0001 ! ! D58 D(11,3,14,21) -53.9496 -DE/DX = 0.0002 ! ! D59 D(2,5,8,3) 0.0 -DE/DX = 0.0 ! ! D60 D(2,5,8,9) 124.4168 -DE/DX = -0.0005 ! ! D61 D(2,5,8,10) -118.9532 -DE/DX = -0.0006 ! ! D62 D(2,5,8,21) 65.2188 -DE/DX = -0.0008 ! ! D63 D(6,5,8,3) -124.4168 -DE/DX = 0.0005 ! ! D64 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D65 D(6,5,8,10) 116.63 -DE/DX = -0.0001 ! ! D66 D(6,5,8,21) -59.198 -DE/DX = -0.0003 ! ! D67 D(7,5,8,3) 118.9532 -DE/DX = 0.0006 ! ! D68 D(7,5,8,9) -116.63 -DE/DX = 0.0001 ! ! D69 D(7,5,8,10) 0.0 -DE/DX = 0.0 ! ! D70 D(7,5,8,21) -175.828 -DE/DX = -0.0002 ! ! D71 D(20,5,8,3) -65.2188 -DE/DX = 0.0008 ! ! D72 D(20,5,8,9) 59.198 -DE/DX = 0.0003 ! ! D73 D(20,5,8,10) 175.828 -DE/DX = 0.0002 ! ! D74 D(20,5,8,21) 0.0 -DE/DX = 0.0 ! ! D75 D(2,5,20,13) -53.7781 -DE/DX = 0.0005 ! ! D76 D(6,5,20,13) 163.6375 -DE/DX = 0.0 ! ! D77 D(7,5,20,13) -131.9373 -DE/DX = 0.0006 ! ! D78 D(8,5,20,13) 55.684 -DE/DX = 0.0002 ! ! D79 D(3,8,21,14) 53.7781 -DE/DX = -0.0005 ! ! D80 D(5,8,21,14) -55.684 -DE/DX = -0.0002 ! ! D81 D(9,8,21,14) -163.6375 -DE/DX = 0.0 ! ! D82 D(10,8,21,14) 131.9373 -DE/DX = -0.0006 ! ! D83 D(2,13,14,3) 0.0 -DE/DX = 0.0 ! ! D84 D(2,13,14,16) 105.9619 -DE/DX = -0.0004 ! ! D85 D(2,13,14,21) -106.1204 -DE/DX = -0.0008 ! ! D86 D(15,13,14,3) -105.9619 -DE/DX = 0.0004 ! ! D87 D(15,13,14,16) 0.0 -DE/DX = 0.0 ! ! D88 D(15,13,14,21) 147.9177 -DE/DX = -0.0004 ! ! D89 D(20,13,14,3) 106.1204 -DE/DX = 0.0008 ! ! D90 D(20,13,14,16) -147.9177 -DE/DX = 0.0004 ! ! D91 D(20,13,14,21) 0.0 -DE/DX = 0.0 ! ! D92 D(2,13,15,17) -105.5087 -DE/DX = 0.0 ! ! D93 D(2,13,15,18) 73.568 -DE/DX = 0.0 ! ! D94 D(14,13,15,17) 5.939 -DE/DX = 0.0 ! ! D95 D(14,13,15,18) -174.9843 -DE/DX = 0.0001 ! ! D96 D(20,13,15,17) 156.2326 -DE/DX = -0.0003 ! ! D97 D(20,13,15,18) -24.6907 -DE/DX = -0.0003 ! ! D98 D(2,13,20,5) 29.7196 -DE/DX = 0.0004 ! ! D99 D(14,13,20,5) -83.5827 -DE/DX = -0.0003 ! ! D100 D(15,13,20,5) 131.9496 -DE/DX = 0.0001 ! ! D101 D(3,14,16,17) 105.5087 -DE/DX = 0.0 ! ! D102 D(3,14,16,19) -73.568 -DE/DX = 0.0 ! ! D103 D(13,14,16,17) -5.939 -DE/DX = 0.0 ! ! D104 D(13,14,16,19) 174.9843 -DE/DX = -0.0001 ! ! D105 D(21,14,16,17) -156.2326 -DE/DX = 0.0003 ! ! D106 D(21,14,16,19) 24.6907 -DE/DX = 0.0003 ! ! D107 D(3,14,21,8) -29.7196 -DE/DX = -0.0004 ! ! D108 D(13,14,21,8) 83.5827 -DE/DX = 0.0003 ! ! D109 D(16,14,21,8) -131.9496 -DE/DX = -0.0001 ! ! D110 D(13,15,17,16) -9.8608 -DE/DX = -0.0001 ! ! D111 D(18,15,17,16) 170.9623 -DE/DX = -0.0001 ! ! D112 D(14,16,17,15) 9.8608 -DE/DX = 0.0001 ! ! D113 D(19,16,17,15) -170.9623 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375338 -1.181756 -0.695352 2 6 0 -1.364216 0.058082 -1.357129 3 6 0 -1.364216 0.058082 1.357129 4 6 0 -1.375338 -1.181756 0.695352 5 6 0 -2.184401 1.195902 -0.778618 6 1 0 -1.838619 2.156472 -1.174655 7 1 0 -3.212466 1.072724 -1.143455 8 6 0 -2.184401 1.195902 0.778618 9 1 0 -1.838619 2.156472 1.174655 10 1 0 -3.212466 1.072724 1.143455 11 1 0 -1.210935 0.071384 2.433682 12 1 0 -1.210935 0.071384 -2.433682 13 6 0 0.586033 0.840107 -0.705236 14 6 0 0.586033 0.840107 0.705236 15 6 0 1.453301 -0.277480 -1.143277 16 6 0 1.453301 -0.277480 1.143277 17 8 0 1.832256 -0.991080 0.000000 18 8 0 1.810491 -0.607831 -2.242067 19 8 0 1.810491 -0.607831 2.242067 20 1 0 0.497995 1.717519 -1.333257 21 1 0 0.497995 1.717519 1.333257 22 1 0 -1.159358 -2.095218 -1.242893 23 1 0 -1.159358 -2.095218 1.242893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405443 0.000000 3 C 2.397916 2.714258 0.000000 4 C 1.390704 2.397916 1.405443 0.000000 5 C 2.512921 1.517239 2.555142 2.912117 0.000000 6 H 3.404133 2.159073 3.322383 3.854260 1.095037 7 H 2.942535 2.119241 3.270849 3.440775 1.097814 8 C 2.912117 2.555142 1.517239 2.512921 1.557235 9 H 3.854260 3.322383 2.159073 3.404133 2.203982 10 H 3.440775 3.270849 2.119241 2.942535 2.183221 11 H 3.374647 3.793932 1.087492 2.149228 3.539922 12 H 2.149228 1.087492 3.793932 3.374647 2.225177 13 C 2.816914 2.200000 2.944212 3.145879 2.794151 14 C 3.145879 2.944212 2.200000 2.816914 3.162865 15 C 3.003257 2.845476 3.781935 3.492774 3.941663 16 C 3.492774 3.781935 2.845476 3.003257 4.370058 17 O 3.287633 3.627667 3.627667 3.287633 4.639253 18 O 3.587649 3.362338 4.845247 4.371193 4.621071 19 O 4.371193 4.845247 3.362338 3.587649 5.323265 20 H 3.510284 2.494420 3.668751 4.003801 2.788362 21 H 4.003801 3.668751 2.494420 3.510284 3.453599 22 H 1.086674 2.166037 3.382127 2.153567 3.478179 23 H 2.153567 3.382127 2.166037 1.086674 3.996084 6 7 8 9 10 6 H 0.000000 7 H 1.750125 0.000000 8 C 2.203982 2.183221 0.000000 9 H 2.349311 2.904411 1.095037 0.000000 10 H 2.904411 2.286911 1.097814 1.750125 0.000000 11 H 4.214460 4.219564 2.225177 2.515298 2.583310 12 H 2.515298 2.583310 3.539922 4.214460 4.219564 13 C 2.798590 3.830762 3.162865 3.338524 4.230882 14 C 3.338524 4.230882 2.794151 2.798590 3.830762 15 C 4.094122 4.857204 4.370058 4.704643 5.368573 16 C 4.704643 5.368573 3.941663 4.094122 4.857204 17 O 4.976165 5.569200 4.639253 4.976165 5.569200 18 O 4.700716 5.409372 5.323265 5.712387 6.286185 19 O 5.712387 6.286185 4.621071 4.700716 5.409372 20 H 2.382771 3.770849 3.453599 3.455730 4.507481 21 H 3.455730 4.507481 2.788362 2.382771 3.770849 22 H 4.306148 3.776373 3.996084 4.937894 4.466068 23 H 4.937894 4.466068 3.478179 4.306148 3.776373 11 12 13 14 15 11 H 0.000000 12 H 4.867364 0.000000 13 C 3.697680 2.609129 0.000000 14 C 2.609129 3.697680 1.410472 0.000000 15 C 4.473757 2.980773 1.480890 2.327693 0.000000 16 C 2.980773 4.473757 2.327693 1.480890 2.286554 17 O 4.038892 4.038892 2.324581 2.324581 1.399969 18 O 5.608296 3.102751 2.440834 3.504628 1.201689 19 O 3.102751 5.608296 3.504628 2.440834 3.420127 20 H 4.451969 2.615557 1.082595 2.221048 2.220072 21 H 2.615557 4.451969 2.221048 1.082595 3.320519 22 H 4.267790 2.472813 3.457108 3.931632 3.184350 23 H 2.472813 4.267790 3.931632 3.457108 3.977935 16 17 18 19 20 16 C 0.000000 17 O 1.399969 0.000000 18 O 3.420127 2.274691 0.000000 19 O 1.201689 2.274691 4.484134 0.000000 20 H 3.320519 3.300656 2.820608 4.462380 0.000000 21 H 2.220072 3.300656 4.462380 2.820608 2.666513 22 H 3.977935 3.422522 3.468526 4.814278 4.158358 23 H 3.184350 3.422522 4.814278 3.468526 4.890841 21 22 23 21 H 0.000000 22 H 4.890841 0.000000 23 H 4.158358 2.485786 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467152 -0.945159 0.695352 2 6 0 -0.275500 -1.287630 1.357129 3 6 0 -0.275500 -1.287630 -1.357129 4 6 0 -1.467152 -0.945159 -0.695352 5 6 0 0.581586 -2.397919 0.778618 6 1 0 1.600856 -2.340049 1.174655 7 1 0 0.170696 -3.348318 1.143455 8 6 0 0.581586 -2.397919 -0.778618 9 1 0 1.600856 -2.340049 -1.174655 10 1 0 0.170696 -3.348318 -1.143455 11 1 0 -0.219091 -1.144487 -2.433682 12 1 0 -0.219091 -1.144487 2.433682 13 6 0 1.029607 0.359103 0.705236 14 6 0 1.029607 0.359103 -0.705236 15 6 0 0.205326 1.508762 1.143277 16 6 0 0.205326 1.508762 -1.143277 17 8 0 -0.370784 2.075269 0.000000 18 8 0 -0.009607 1.945248 2.242067 19 8 0 -0.009607 1.945248 -2.242067 20 1 0 1.845601 0.024807 1.333257 21 1 0 1.845601 0.024807 -1.333257 22 1 0 -2.281263 -0.477952 1.242893 23 1 0 -2.281263 -0.477952 -1.242893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2286396 0.8488511 0.6470221 ********************************************************************** 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") (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") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (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 -- -19.20165 -19.14492 -19.14492 -10.32323 -10.32321 Alpha occ. eigenvalues -- -10.23450 -10.23447 -10.22648 -10.22598 -10.21672 Alpha occ. eigenvalues -- -10.21654 -10.21004 -10.20947 -1.12072 -1.05615 Alpha occ. eigenvalues -- -1.01797 -0.87381 -0.81290 -0.77205 -0.76948 Alpha occ. eigenvalues -- -0.68431 -0.63880 -0.62440 -0.61503 -0.57201 Alpha occ. eigenvalues -- -0.53516 -0.50498 -0.49516 -0.48735 -0.47010 Alpha occ. eigenvalues -- -0.45989 -0.44287 -0.43690 -0.43300 -0.42599 Alpha occ. eigenvalues -- -0.42161 -0.39963 -0.38785 -0.38115 -0.36634 Alpha occ. eigenvalues -- -0.35674 -0.34545 -0.31563 -0.29616 -0.27280 Alpha occ. eigenvalues -- -0.26432 -0.24541 Alpha virt. eigenvalues -- -0.06353 -0.05100 0.01290 0.05469 0.05900 Alpha virt. eigenvalues -- 0.09672 0.10306 0.10778 0.12350 0.13828 Alpha virt. eigenvalues -- 0.14131 0.15104 0.16634 0.17587 0.17628 Alpha virt. eigenvalues -- 0.19746 0.20991 0.22059 0.22457 0.25391 Alpha virt. eigenvalues -- 0.26667 0.27620 0.30604 0.32557 0.37925 Alpha virt. eigenvalues -- 0.39817 0.41777 0.43523 0.45268 0.46251 Alpha virt. eigenvalues -- 0.48825 0.49898 0.52626 0.54066 0.54402 Alpha virt. eigenvalues -- 0.55766 0.56085 0.56845 0.59435 0.60816 Alpha virt. eigenvalues -- 0.61860 0.63351 0.64642 0.65688 0.68040 Alpha virt. eigenvalues -- 0.70156 0.71689 0.73311 0.75200 0.77503 Alpha virt. eigenvalues -- 0.77810 0.78349 0.81610 0.82193 0.82396 Alpha virt. eigenvalues -- 0.82913 0.83748 0.84252 0.85460 0.85743 Alpha virt. eigenvalues -- 0.86536 0.87357 0.89766 0.90840 0.91904 Alpha virt. eigenvalues -- 0.94289 0.94495 0.97225 1.00028 1.03491 Alpha virt. eigenvalues -- 1.03892 1.04367 1.07230 1.07868 1.08511 Alpha virt. eigenvalues -- 1.14252 1.15934 1.18537 1.20190 1.23549 Alpha virt. eigenvalues -- 1.24003 1.32859 1.33577 1.36273 1.37613 Alpha virt. eigenvalues -- 1.40596 1.41647 1.44045 1.45508 1.48087 Alpha virt. eigenvalues -- 1.50998 1.52795 1.52969 1.61422 1.63882 Alpha virt. eigenvalues -- 1.69073 1.71776 1.72126 1.73296 1.75875 Alpha virt. eigenvalues -- 1.77799 1.78115 1.80209 1.80258 1.81913 Alpha virt. eigenvalues -- 1.82480 1.85252 1.85296 1.88040 1.90068 Alpha virt. eigenvalues -- 1.93262 1.94911 1.96008 1.98912 2.01349 Alpha virt. eigenvalues -- 2.02972 2.04380 2.08124 2.09115 2.10787 Alpha virt. eigenvalues -- 2.13247 2.14252 2.22121 2.23339 2.25159 Alpha virt. eigenvalues -- 2.26857 2.29381 2.29462 2.32614 2.36528 Alpha virt. eigenvalues -- 2.37369 2.38864 2.41576 2.42390 2.46655 Alpha virt. eigenvalues -- 2.51850 2.56584 2.58107 2.61809 2.64436 Alpha virt. eigenvalues -- 2.65304 2.67377 2.67595 2.68412 2.70202 Alpha virt. eigenvalues -- 2.72480 2.80868 2.83283 2.88676 2.90778 Alpha virt. eigenvalues -- 2.99310 3.02559 3.06315 3.14428 3.23688 Alpha virt. eigenvalues -- 4.03750 4.09505 4.10882 4.17927 4.29260 Alpha virt. eigenvalues -- 4.33800 4.41222 4.42028 4.50625 4.55385 Alpha virt. eigenvalues -- 4.55625 4.75777 4.93747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899780 0.519469 -0.043616 0.537817 -0.031667 0.003861 2 C 0.519469 4.991890 -0.021285 -0.043616 0.373125 -0.033893 3 C -0.043616 -0.021285 4.991890 0.519469 -0.032757 0.001381 4 C 0.537817 -0.043616 0.519469 4.899780 -0.027799 0.000701 5 C -0.031667 0.373125 -0.032757 -0.027799 5.058237 0.364948 6 H 0.003861 -0.033893 0.001381 0.000701 0.364948 0.586373 7 H -0.005706 -0.035842 0.001635 0.001771 0.374769 -0.037626 8 C -0.027799 -0.032757 0.373125 -0.031667 0.329688 -0.029630 9 H 0.000701 0.001381 -0.033893 0.003861 -0.029630 -0.009454 10 H 0.001771 0.001635 -0.035842 -0.005706 -0.032307 0.004240 11 H 0.006727 0.000262 0.364957 -0.038200 0.004781 -0.000143 12 H -0.038200 0.364957 0.000262 0.006727 -0.044094 -0.001303 13 C -0.007288 0.130568 -0.019982 -0.031334 -0.015745 -0.005434 14 C -0.031334 -0.019982 0.130568 -0.007288 -0.011665 0.001320 15 C -0.002848 -0.007182 0.000245 -0.000660 0.000938 0.000249 16 C -0.000660 0.000245 -0.007182 -0.002848 0.000128 -0.000019 17 O 0.003458 -0.002073 -0.002073 0.003458 -0.000010 0.000000 18 O -0.001891 -0.002539 0.000019 0.000128 0.000090 0.000002 19 O 0.000128 0.000019 -0.002539 -0.001891 0.000000 0.000000 20 H 0.000543 -0.011127 0.001117 0.000643 -0.003388 0.004465 21 H 0.000643 0.001117 -0.011127 0.000543 -0.000322 -0.000255 22 H 0.372396 -0.046893 0.005452 -0.045189 0.004855 -0.000150 23 H -0.045189 0.005452 -0.046893 0.372396 -0.000090 0.000013 7 8 9 10 11 12 1 C -0.005706 -0.027799 0.000701 0.001771 0.006727 -0.038200 2 C -0.035842 -0.032757 0.001381 0.001635 0.000262 0.364957 3 C 0.001635 0.373125 -0.033893 -0.035842 0.364957 0.000262 4 C 0.001771 -0.031667 0.003861 -0.005706 -0.038200 0.006727 5 C 0.374769 0.329688 -0.029630 -0.032307 0.004781 -0.044094 6 H -0.037626 -0.029630 -0.009454 0.004240 -0.000143 -0.001303 7 H 0.572132 -0.032307 0.004240 -0.011257 -0.000096 -0.000977 8 C -0.032307 5.058237 0.364948 0.374769 -0.044094 0.004781 9 H 0.004240 0.364948 0.586373 -0.037626 -0.001303 -0.000143 10 H -0.011257 0.374769 -0.037626 0.572132 -0.000977 -0.000096 11 H -0.000096 -0.044094 -0.001303 -0.000977 0.559909 -0.000006 12 H -0.000977 0.004781 -0.000143 -0.000096 -0.000006 0.559909 13 C 0.002456 -0.011665 0.001320 0.000202 0.001603 -0.016467 14 C 0.000202 -0.015745 -0.005434 0.002456 -0.016467 0.001603 15 C -0.000033 0.000128 -0.000019 0.000002 -0.000021 -0.000288 16 C 0.000002 0.000938 0.000249 -0.000033 -0.000288 -0.000021 17 O 0.000000 -0.000010 0.000000 0.000000 0.000071 0.000071 18 O -0.000001 0.000000 0.000000 0.000000 0.000000 0.002894 19 O 0.000000 0.000090 0.000002 -0.000001 0.002894 0.000000 20 H 0.000052 -0.000322 -0.000255 0.000015 -0.000049 -0.000269 21 H 0.000015 -0.003388 0.004465 0.000052 -0.000269 -0.000049 22 H -0.000059 -0.000090 0.000013 -0.000003 -0.000119 -0.006334 23 H -0.000003 0.004855 -0.000150 -0.000059 -0.006334 -0.000119 13 14 15 16 17 18 1 C -0.007288 -0.031334 -0.002848 -0.000660 0.003458 -0.001891 2 C 0.130568 -0.019982 -0.007182 0.000245 -0.002073 -0.002539 3 C -0.019982 0.130568 0.000245 -0.007182 -0.002073 0.000019 4 C -0.031334 -0.007288 -0.000660 -0.002848 0.003458 0.000128 5 C -0.015745 -0.011665 0.000938 0.000128 -0.000010 0.000090 6 H -0.005434 0.001320 0.000249 -0.000019 0.000000 0.000002 7 H 0.002456 0.000202 -0.000033 0.000002 0.000000 -0.000001 8 C -0.011665 -0.015745 0.000128 0.000938 -0.000010 0.000000 9 H 0.001320 -0.005434 -0.000019 0.000249 0.000000 0.000000 10 H 0.000202 0.002456 0.000002 -0.000033 0.000000 0.000000 11 H 0.001603 -0.016467 -0.000021 -0.000288 0.000071 0.000000 12 H -0.016467 0.001603 -0.000288 -0.000021 0.000071 0.002894 13 C 5.416253 0.344511 0.323080 -0.032401 -0.099361 -0.074537 14 C 0.344511 5.416253 -0.032401 0.323080 -0.099361 0.003570 15 C 0.323080 -0.032401 4.307088 -0.023560 0.215775 0.610992 16 C -0.032401 0.323080 -0.023560 4.307088 0.215775 0.000063 17 O -0.099361 -0.099361 0.215775 0.215775 8.357606 -0.065172 18 O -0.074537 0.003570 0.610992 0.000063 -0.065172 7.983514 19 O 0.003570 -0.074537 0.000063 0.610992 -0.065172 -0.000027 20 H 0.355421 -0.029956 -0.025922 0.003594 0.002638 0.000390 21 H -0.029956 0.355421 0.003594 -0.025922 0.002638 -0.000033 22 H 0.000934 -0.000064 0.001397 -0.000064 -0.000274 0.000185 23 H -0.000064 0.000934 -0.000064 0.001397 -0.000274 0.000002 19 20 21 22 23 1 C 0.000128 0.000543 0.000643 0.372396 -0.045189 2 C 0.000019 -0.011127 0.001117 -0.046893 0.005452 3 C -0.002539 0.001117 -0.011127 0.005452 -0.046893 4 C -0.001891 0.000643 0.000543 -0.045189 0.372396 5 C 0.000000 -0.003388 -0.000322 0.004855 -0.000090 6 H 0.000000 0.004465 -0.000255 -0.000150 0.000013 7 H 0.000000 0.000052 0.000015 -0.000059 -0.000003 8 C 0.000090 -0.000322 -0.003388 -0.000090 0.004855 9 H 0.000002 -0.000255 0.004465 0.000013 -0.000150 10 H -0.000001 0.000015 0.000052 -0.000003 -0.000059 11 H 0.002894 -0.000049 -0.000269 -0.000119 -0.006334 12 H 0.000000 -0.000269 -0.000049 -0.006334 -0.000119 13 C 0.003570 0.355421 -0.029956 0.000934 -0.000064 14 C -0.074537 -0.029956 0.355421 -0.000064 0.000934 15 C 0.000063 -0.025922 0.003594 0.001397 -0.000064 16 C 0.610992 0.003594 -0.025922 -0.000064 0.001397 17 O -0.065172 0.002638 0.002638 -0.000274 -0.000274 18 O -0.000027 0.000390 -0.000033 0.000185 0.000002 19 O 7.983514 -0.000033 0.000390 0.000002 0.000185 20 H -0.000033 0.528274 -0.002781 -0.000075 0.000008 21 H 0.000390 -0.002781 0.528274 0.000008 -0.000075 22 H 0.000002 -0.000075 0.000008 0.557750 -0.006360 23 H 0.000185 0.000008 -0.000075 -0.006360 0.557750 Mulliken atomic charges: 1 1 C -0.111095 2 C -0.132931 3 C -0.132931 4 C -0.111095 5 C -0.282084 6 H 0.150355 7 H 0.166634 8 C -0.282084 9 H 0.150355 10 H 0.166634 11 H 0.167163 12 H 0.167163 13 C -0.235686 14 C -0.235686 15 C 0.629446 16 C 0.629446 17 O -0.467712 18 O -0.457649 19 O -0.457649 20 H 0.177018 21 H 0.177018 22 H 0.162685 23 H 0.162685 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051590 2 C 0.034232 3 C 0.034232 4 C 0.051590 5 C 0.034905 8 C 0.034905 13 C -0.058667 14 C -0.058667 15 C 0.629446 16 C 0.629446 17 O -0.467712 18 O -0.457649 19 O -0.457649 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1918.0340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4942 Y= -5.9436 Z= 0.0000 Tot= 6.1286 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9682 YY= -81.4181 ZZ= -82.1794 XY= 0.9072 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5537 YY= -3.8962 ZZ= -4.6575 XY= 0.9072 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6557 YYY= -12.7242 ZZZ= 0.0000 XYY= 9.3130 XXY= 7.8690 XXZ= 0.0000 XZZ= 0.4723 YZZ= -27.8558 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.7114 YYYY= -1275.7084 ZZZZ= -846.1353 XXXY= -12.8930 XXXZ= 0.0000 YYYX= 4.0294 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -281.7951 XXZZ= -182.2159 YYZZ= -393.9232 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7018 N-N= 8.140442745536D+02 E-N=-3.055418231061D+03 KE= 6.070447723519D+02 Symmetry A' KE= 3.421133099524D+02 Symmetry A" KE= 2.649314623994D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\30-Oct-2 012\0\\# opt=(calcfc,modredundant,noeigen) b3lyp/6-31g(d)\\MS_ENDO_TS_ FROZEN_DFT_OPT\\0,1\C,-1.3753379617,-1.1817560153,-0.6953518112\C,-1.3 642156776,0.0580817418,-1.3571292498\C,-1.3642156776,0.0580817418,1.35 71292498\C,-1.3753379617,-1.1817560153,0.6953518112\C,-2.1844011608,1. 1959017657,-0.7786175579\H,-1.8386185255,2.1564715508,-1.1746554411\H, -3.2124655192,1.0727241,-1.1434553767\C,-2.1844011608,1.1959017657,0.7 786175579\H,-1.8386185255,2.1564715508,1.1746554411\H,-3.2124655192,1. 0727241,1.1434553767\H,-1.2109352427,0.0713844533,2.4336821635\H,-1.21 09352427,0.0713844533,-2.4336821635\C,0.5860331064,0.8401071477,-0.705 2358852\C,0.5860331064,0.8401071477,0.7052358852\C,1.4533009829,-0.277 4800043,-1.143277036\C,1.4533009829,-0.2774800043,1.143277036\O,1.8322 556296,-0.9910804203,0.\O,1.8104906144,-0.607830932,-2.2420672295\O,1. 8104906144,-0.607830932,2.2420672295\H,0.4979954233,1.7175185426,-1.33 32565246\H,0.4979954233,1.7175185426,1.3332565246\H,-1.1593584225,-2.0 952175666,-1.2428930781\H,-1.1593584225,-2.0952175666,1.2428930781\\Ve rsion=EM64L-G09RevC.01\State=1-A'\HF=-612.6843615\RMSD=7.065e-09\RMSF= 1.888e-03\Dipole=-2.074111,1.2295599,0.\Quadrupole=-1.7775674,5.240319 5,-3.462752,3.0921967,0.,0.\PG=CS [SG(O1),X(C10H10O2)]\\@ WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 1 hours 29 minutes 27.9 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 16:31:09 2012.