Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/38199/Gau-17770.inp -scrdir=/home/scan-user-1/run/38199/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 17771. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 15-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5149157.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen,modredundant) freq hf/3-21g geom=connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 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; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 1 B4 4 A3 3 D2 0 H 4 B5 1 A4 2 D3 0 C 2 B6 1 A5 4 D4 0 H 7 B7 2 A6 1 D5 0 C 3 B8 1 A7 4 D6 0 H 9 B9 3 A8 1 D7 0 H 3 B10 1 A9 4 D8 0 H 2 B11 1 A10 4 D9 0 C 3 B12 1 A11 4 D10 0 H 13 B13 3 A12 1 D11 0 H 13 B14 3 A13 1 D12 0 C 13 B15 3 A14 1 D13 0 H 16 B16 13 A15 3 D14 0 H 16 B17 13 A16 3 D15 0 C 7 B18 2 A17 1 D16 0 C 9 B19 3 A18 1 D17 0 O 19 B20 7 A19 2 D18 0 O 19 B21 7 A20 2 D19 0 O 20 B22 9 A21 3 D20 0 Variables: B1 1.50431 B2 2.39355 B3 1.34412 B4 1.09312 B5 1.09312 B6 2.2 B7 1.12095 B8 2.19876 B9 1.12097 B10 1.11812 B11 1.11812 B12 1.53509 B13 1.12066 B14 1.11916 B15 1.52538 B16 1.12066 B17 1.11917 B18 1.51085 B19 1.5109 B20 1.3984 B21 1.21989 B22 1.21982 A1 79.26391 A2 114.2319 A3 126.0965 A4 126.10653 A5 110.20674 A6 112.50779 A7 94.99725 A8 112.59984 A9 143.44731 A10 112.64901 A11 89.7755 A12 109.31858 A13 109.05185 A14 110.06992 A15 110.41531 A16 110.33333 A17 115.97687 A18 116.03729 A19 111.06753 A20 133.22931 A21 133.23341 D1 -0.00592 D2 179.27918 D3 -179.25621 D4 -63.86126 D5 -62.94648 D6 -122.2047 D7 90.32524 D8 -0.02524 D9 -179.98256 D10 126.37322 D11 150.84331 D12 -91.76337 D13 29.40591 D14 120.80769 D15 -120.37371 D16 170.75818 D17 -143.2524 D18 -113.88995 D19 67.23293 D20 -67.39335 The following ModRedundant input section has been read: GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5043 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3441 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.8257 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.1181 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5351 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5043 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.1988 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.8259 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.1181 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5351 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0931 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.121 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.5493 calculate D2E/DX2 analytically ! ! R16 R(7,12) 2.704 calculate D2E/DX2 analytically ! ! R17 R(7,19) 1.5108 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.121 calculate D2E/DX2 analytically ! ! R19 R(9,11) 2.7008 calculate D2E/DX2 analytically ! ! R20 R(9,20) 1.5109 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.1207 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.1192 calculate D2E/DX2 analytically ! ! R23 R(13,16) 1.5254 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.1207 calculate D2E/DX2 analytically ! ! R25 R(16,18) 1.1192 calculate D2E/DX2 analytically ! ! R26 R(19,21) 1.3984 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.2199 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.3985 calculate D2E/DX2 analytically ! ! R29 R(20,23) 1.2198 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.2319 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6677 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.0965 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 110.2067 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 99.4945 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 112.649 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 107.4701 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 111.2958 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 92.5338 calculate D2E/DX2 analytically ! ! A10 A(8,2,16) 132.777 calculate D2E/DX2 analytically ! ! A11 A(12,2,16) 110.8937 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 110.2857 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 99.5355 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 112.6438 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 107.4772 calculate D2E/DX2 analytically ! ! A16 A(9,3,13) 111.3575 calculate D2E/DX2 analytically ! ! A17 A(10,3,11) 92.4409 calculate D2E/DX2 analytically ! ! A18 A(10,3,13) 132.8234 calculate D2E/DX2 analytically ! ! A19 A(11,3,13) 110.8884 calculate D2E/DX2 analytically ! ! A20 A(1,4,3) 114.2285 calculate D2E/DX2 analytically ! ! A21 A(1,4,6) 126.1065 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 119.661 calculate D2E/DX2 analytically ! ! A23 A(2,7,9) 103.6149 calculate D2E/DX2 analytically ! ! A24 A(2,7,19) 115.9769 calculate D2E/DX2 analytically ! ! A25 A(8,7,9) 111.2892 calculate D2E/DX2 analytically ! ! A26 A(8,7,12) 98.9765 calculate D2E/DX2 analytically ! ! A27 A(8,7,19) 108.9011 calculate D2E/DX2 analytically ! ! A28 A(9,7,12) 127.2187 calculate D2E/DX2 analytically ! ! A29 A(9,7,19) 104.1084 calculate D2E/DX2 analytically ! ! A30 A(12,7,19) 105.4692 calculate D2E/DX2 analytically ! ! A31 A(3,9,7) 103.4585 calculate D2E/DX2 analytically ! ! A32 A(3,9,20) 116.0373 calculate D2E/DX2 analytically ! ! A33 A(7,9,10) 111.2765 calculate D2E/DX2 analytically ! ! A34 A(7,9,11) 127.1079 calculate D2E/DX2 analytically ! ! A35 A(7,9,20) 104.1153 calculate D2E/DX2 analytically ! ! A36 A(10,9,11) 99.0643 calculate D2E/DX2 analytically ! ! A37 A(10,9,20) 108.8942 calculate D2E/DX2 analytically ! ! A38 A(11,9,20) 105.5149 calculate D2E/DX2 analytically ! ! A39 A(3,13,14) 109.3186 calculate D2E/DX2 analytically ! ! A40 A(3,13,15) 109.0519 calculate D2E/DX2 analytically ! ! A41 A(3,13,16) 110.0699 calculate D2E/DX2 analytically ! ! A42 A(14,13,15) 107.6029 calculate D2E/DX2 analytically ! ! A43 A(14,13,16) 110.4129 calculate D2E/DX2 analytically ! ! A44 A(15,13,16) 110.334 calculate D2E/DX2 analytically ! ! A45 A(2,16,13) 110.0662 calculate D2E/DX2 analytically ! ! A46 A(2,16,17) 109.319 calculate D2E/DX2 analytically ! ! A47 A(2,16,18) 109.0546 calculate D2E/DX2 analytically ! ! A48 A(13,16,17) 110.4153 calculate D2E/DX2 analytically ! ! A49 A(13,16,18) 110.3333 calculate D2E/DX2 analytically ! ! A50 A(17,16,18) 107.6019 calculate D2E/DX2 analytically ! ! A51 A(7,19,21) 111.0675 calculate D2E/DX2 analytically ! ! A52 A(7,19,22) 133.2293 calculate D2E/DX2 analytically ! ! A53 A(21,19,22) 115.6949 calculate D2E/DX2 analytically ! ! A54 A(9,20,21) 111.0565 calculate D2E/DX2 analytically ! ! A55 A(9,20,23) 133.2334 calculate D2E/DX2 analytically ! ! A56 A(21,20,23) 115.7021 calculate D2E/DX2 analytically ! ! A57 A(19,21,20) 109.636 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -63.8613 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -83.1855 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -179.9826 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 57.5753 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 116.8185 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 97.4942 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) 0.6972 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -121.745 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.0102 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) -179.2562 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) 179.2792 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.0128 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,9) 57.3674 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,19) 170.7582 calculate D2E/DX2 analytically ! ! D15 D(16,2,7,9) -61.7638 calculate D2E/DX2 analytically ! ! D16 D(16,2,7,19) 51.627 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,13) -55.0528 calculate D2E/DX2 analytically ! ! D18 D(1,2,16,17) -176.491 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,18) 66.1151 calculate D2E/DX2 analytically ! ! D20 D(7,2,16,13) 65.6996 calculate D2E/DX2 analytically ! ! D21 D(7,2,16,17) -55.7387 calculate D2E/DX2 analytically ! ! D22 D(7,2,16,18) -173.1325 calculate D2E/DX2 analytically ! ! D23 D(8,2,16,13) 66.7368 calculate D2E/DX2 analytically ! ! D24 D(8,2,16,17) -54.7014 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,18) -172.0953 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.5752 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.9865 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.4074 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 63.9842 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -116.6979 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,1) 83.2725 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,6) -97.4096 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) 179.9837 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,6) -0.6984 calculate D2E/DX2 analytically ! ! D35 D(13,3,4,1) -57.5792 calculate D2E/DX2 analytically ! ! D36 D(13,3,4,6) 121.7387 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,7) -57.438 calculate D2E/DX2 analytically ! ! D38 D(4,3,9,20) -170.7662 calculate D2E/DX2 analytically ! ! D39 D(13,3,9,7) 61.7932 calculate D2E/DX2 analytically ! ! D40 D(13,3,9,20) -51.535 calculate D2E/DX2 analytically ! ! D41 D(4,3,13,14) 176.4557 calculate D2E/DX2 analytically ! ! D42 D(4,3,13,15) -66.151 calculate D2E/DX2 analytically ! ! D43 D(4,3,13,16) 55.0183 calculate D2E/DX2 analytically ! ! D44 D(9,3,13,14) 55.5647 calculate D2E/DX2 analytically ! ! D45 D(9,3,13,15) 172.958 calculate D2E/DX2 analytically ! ! D46 D(9,3,13,16) -65.8727 calculate D2E/DX2 analytically ! ! D47 D(10,3,13,14) 54.5449 calculate D2E/DX2 analytically ! ! D48 D(10,3,13,15) 171.9382 calculate D2E/DX2 analytically ! ! D49 D(10,3,13,16) -66.8925 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -60.027 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.3664 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.5356 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0125 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -121.1347 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,11) -0.6978 calculate D2E/DX2 analytically ! ! D56 D(2,7,9,20) 121.7199 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,3) 121.1505 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,10) 0.0033 calculate D2E/DX2 analytically ! ! D59 D(8,7,9,11) 120.4402 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,20) -117.1421 calculate D2E/DX2 analytically ! ! D61 D(12,7,9,3) 0.7356 calculate D2E/DX2 analytically ! ! D62 D(12,7,9,10) -120.4116 calculate D2E/DX2 analytically ! ! D63 D(12,7,9,11) 0.0253 calculate D2E/DX2 analytically ! ! D64 D(12,7,9,20) 122.443 calculate D2E/DX2 analytically ! ! D65 D(19,7,9,3) -121.6937 calculate D2E/DX2 analytically ! ! D66 D(19,7,9,10) 117.1591 calculate D2E/DX2 analytically ! ! D67 D(19,7,9,11) -122.404 calculate D2E/DX2 analytically ! ! D68 D(19,7,9,20) 0.0137 calculate D2E/DX2 analytically ! ! D69 D(2,7,19,21) -113.89 calculate D2E/DX2 analytically ! ! D70 D(2,7,19,22) 67.2329 calculate D2E/DX2 analytically ! ! D71 D(8,7,19,21) 118.0179 calculate D2E/DX2 analytically ! ! D72 D(8,7,19,22) -60.8592 calculate D2E/DX2 analytically ! ! D73 D(9,7,19,21) -0.7827 calculate D2E/DX2 analytically ! ! D74 D(9,7,19,22) -179.6598 calculate D2E/DX2 analytically ! ! D75 D(12,7,19,21) -136.563 calculate D2E/DX2 analytically ! ! D76 D(12,7,19,22) 44.5599 calculate D2E/DX2 analytically ! ! D77 D(3,9,20,21) 113.7099 calculate D2E/DX2 analytically ! ! D78 D(3,9,20,23) -67.3934 calculate D2E/DX2 analytically ! ! D79 D(7,9,20,21) 0.7588 calculate D2E/DX2 analytically ! ! D80 D(7,9,20,23) 179.6555 calculate D2E/DX2 analytically ! ! D81 D(10,9,20,21) -118.0275 calculate D2E/DX2 analytically ! ! D82 D(10,9,20,23) 60.8693 calculate D2E/DX2 analytically ! ! D83 D(11,9,20,21) 136.4376 calculate D2E/DX2 analytically ! ! D84 D(11,9,20,23) -44.6656 calculate D2E/DX2 analytically ! ! D85 D(3,13,16,2) 0.0259 calculate D2E/DX2 analytically ! ! D86 D(3,13,16,17) 120.8077 calculate D2E/DX2 analytically ! ! D87 D(3,13,16,18) -120.3737 calculate D2E/DX2 analytically ! ! D88 D(14,13,16,2) -120.7563 calculate D2E/DX2 analytically ! ! D89 D(14,13,16,17) 0.0255 calculate D2E/DX2 analytically ! ! D90 D(14,13,16,18) 118.8441 calculate D2E/DX2 analytically ! ! D91 D(15,13,16,2) 120.4248 calculate D2E/DX2 analytically ! ! D92 D(15,13,16,17) -118.7933 calculate D2E/DX2 analytically ! ! D93 D(15,13,16,18) 0.0253 calculate D2E/DX2 analytically ! ! D94 D(7,19,21,20) 1.3022 calculate D2E/DX2 analytically ! ! D95 D(22,19,21,20) -179.6057 calculate D2E/DX2 analytically ! ! D96 D(9,20,21,19) -1.2924 calculate D2E/DX2 analytically ! ! D97 D(23,20,21,19) 179.5996 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.504313 3 6 0 2.351653 0.000000 0.445884 4 6 0 1.225695 0.000127 -0.551669 5 1 0 -0.949758 0.011170 -0.541059 6 1 0 1.450657 0.011614 -1.621332 7 6 0 0.909741 -1.853355 2.264212 8 1 0 0.330976 -2.767278 1.970420 9 6 0 2.322424 -1.853596 1.628193 10 1 0 2.485637 -2.767708 1.000232 11 1 0 3.358178 -0.000184 -0.041049 12 1 0 -1.031888 -0.000421 1.934883 13 6 0 2.176118 1.235853 1.339396 14 1 0 2.963435 1.231606 2.136886 15 1 0 2.324887 2.157263 0.721822 16 6 0 0.784993 1.236054 1.965152 17 1 0 0.859335 1.232378 3.083333 18 1 0 0.224264 2.157351 1.666275 19 6 0 1.175169 -1.899060 3.750860 20 6 0 3.259654 -1.899766 2.812380 21 8 0 2.547649 -1.942213 4.015352 22 8 0 0.446967 -1.922711 4.729276 23 8 0 4.474842 -1.923952 2.915736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504313 0.000000 3 C 2.393551 2.578865 0.000000 4 C 1.344123 2.393615 1.504292 0.000000 5 H 1.093120 2.255153 3.445794 2.175507 0.000000 6 H 2.175605 3.445896 2.255063 1.093123 2.632296 7 C 3.064182 2.200000 2.969908 3.385914 3.847563 8 H 3.413199 2.825709 3.750357 3.849674 3.958230 9 C 3.388286 2.974024 2.198756 3.064458 4.346284 10 H 3.852151 3.754024 2.825856 3.414201 4.679710 11 H 3.358429 3.696688 1.118121 2.192765 4.336871 12 H 2.192844 1.118116 3.696684 3.358515 2.477331 13 C 2.838451 2.507991 1.535093 2.450806 3.847994 14 H 3.855526 3.270925 2.179591 3.429958 4.896319 15 H 3.252678 3.266677 2.175004 2.735551 4.113865 16 C 2.450687 1.535062 2.508073 2.838332 3.284935 17 H 3.429891 2.179568 3.271377 3.855633 4.230885 18 H 2.735129 2.175015 3.266391 3.252040 3.294958 19 C 4.365364 3.167716 3.989162 4.703321 5.156052 20 C 4.705734 3.993180 3.167630 4.366166 5.711075 21 O 5.136707 4.070384 4.068380 5.135945 6.066997 22 O 5.124710 3.781135 5.066764 5.673809 5.785082 23 O 5.676911 5.071283 3.782815 5.126591 6.717173 6 7 8 9 10 6 H 0.000000 7 C 4.343749 0.000000 8 H 4.677244 1.120954 0.000000 9 C 3.846868 1.549256 2.217611 0.000000 10 H 3.958335 2.217462 2.363013 1.120970 0.000000 11 H 2.477109 3.839702 4.568016 2.700795 3.082983 12 H 4.337031 2.704024 3.084503 3.844441 4.572137 13 C 3.284960 3.464419 4.452841 3.106365 4.029806 14 H 4.230967 3.708214 4.790472 3.191886 4.185067 15 H 3.295217 4.524010 5.457635 4.111995 4.935453 16 C 3.847756 3.106356 4.028998 3.467445 4.455713 17 H 4.896304 3.193000 4.185091 3.712317 4.794253 18 H 4.112978 4.112563 4.935166 4.526745 5.460187 19 C 5.708504 1.510848 2.153237 2.413292 3.168254 20 C 5.155933 2.413448 3.168379 1.510904 2.153208 21 O 6.065727 2.399402 3.126679 2.399398 3.126697 22 O 6.714107 2.509085 2.887565 3.624753 4.333124 23 O 5.785939 3.624832 4.333180 2.509108 2.887562 11 12 13 14 15 11 H 0.000000 12 H 4.814248 0.000000 13 C 2.197881 3.489166 0.000000 14 H 2.533087 4.185845 1.120659 0.000000 15 H 2.510824 4.170738 1.119164 1.807482 0.000000 16 C 3.489185 2.197918 1.525385 2.185206 2.183065 17 H 4.186309 2.532875 2.185233 2.307162 2.929162 18 H 4.170292 2.511184 2.183058 2.929427 2.303175 19 C 4.769679 3.431283 4.079796 3.950174 5.191405 20 C 3.429311 4.774394 3.629853 3.217067 4.658723 21 O 4.569773 4.572964 4.171197 3.711420 5.263333 22 O 5.909929 3.700114 4.945480 4.796124 6.019341 23 O 3.700054 5.914907 4.213472 3.584480 5.108021 16 17 18 19 20 16 C 0.000000 17 H 1.120656 0.000000 18 H 1.119166 1.807469 0.000000 19 C 3.629040 3.217336 4.658775 0.000000 20 C 4.083517 3.955410 5.194935 2.286006 0.000000 21 O 4.172728 3.714444 5.265236 1.398399 1.398533 22 O 4.210990 3.582424 5.106709 1.219892 3.403854 23 O 4.950175 4.802332 6.023753 3.403806 1.219816 21 22 23 21 O 0.000000 22 O 2.218769 0.000000 23 O 2.218910 4.417319 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.561033 0.669271 -0.840917 2 6 0 1.444581 1.288900 -0.045584 3 6 0 1.440751 -1.289962 -0.043760 4 6 0 2.559117 -0.674850 -0.839868 5 1 0 3.287867 1.311851 -1.344617 6 1 0 3.284138 -1.320441 -1.342337 7 6 0 -0.499893 0.773450 -0.936277 8 1 0 -0.617749 1.180084 -1.974206 9 6 0 -0.502184 -0.775804 -0.935484 10 1 0 -0.621196 -1.182926 -1.973107 11 1 0 1.464177 -2.407704 -0.061061 12 1 0 1.471149 2.406538 -0.064630 13 6 0 1.553458 -0.762323 1.393391 14 1 0 0.694850 -1.151260 1.999525 15 1 0 2.496377 -1.152528 1.852924 16 6 0 1.556107 0.763060 1.392286 17 1 0 0.699144 1.155898 1.998223 18 1 0 2.500586 1.150641 1.850841 19 6 0 -1.718841 1.143950 -0.124146 20 6 0 -1.722425 -1.142053 -0.123261 21 8 0 -2.400862 0.002264 0.308198 22 8 0 -2.214279 2.210526 0.200033 23 8 0 -2.221055 -2.206788 0.201789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2509095 0.6780500 0.5487069 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 780.1622367111 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) 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=46074651. SCF Done: E(RHF) = -605.519757489 A.U. after 16 cycles Convg = 0.2296D-08 -V/T = 2.0047 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 5.87D-11 1.39D-07 XBig12= 1.05D-01 6.22D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.87D-11 1.39D-07 XBig12= 1.45D-02 2.84D-02. 66 vectors produced by pass 2 Test12= 5.87D-11 1.39D-07 XBig12= 2.41D-04 2.36D-03. 66 vectors produced by pass 3 Test12= 5.87D-11 1.39D-07 XBig12= 3.14D-06 2.07D-04. 66 vectors produced by pass 4 Test12= 5.87D-11 1.39D-07 XBig12= 2.12D-08 1.71D-05. 27 vectors produced by pass 5 Test12= 5.87D-11 1.39D-07 XBig12= 1.39D-10 1.48D-06. Inverted reduced A of dimension 357 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52152 -20.46155 -20.46102 -11.34707 -11.34612 Alpha occ. eigenvalues -- -11.26189 -11.26093 -11.24823 -11.24781 -11.22037 Alpha occ. eigenvalues -- -11.22020 -11.20899 -11.20856 -1.49221 -1.40976 Alpha occ. eigenvalues -- -1.35615 -1.17623 -1.08763 -1.04730 -1.02523 Alpha occ. eigenvalues -- -0.93426 -0.85699 -0.84168 -0.82385 -0.76000 Alpha occ. eigenvalues -- -0.72311 -0.69858 -0.68280 -0.66478 -0.64606 Alpha occ. eigenvalues -- -0.63587 -0.60625 -0.59325 -0.59004 -0.58393 Alpha occ. eigenvalues -- -0.57257 -0.56349 -0.53933 -0.52192 -0.50899 Alpha occ. eigenvalues -- -0.48028 -0.47280 -0.45111 -0.44111 -0.42703 Alpha occ. eigenvalues -- -0.37160 -0.35503 Alpha virt. eigenvalues -- 0.06902 0.07550 0.17169 0.19221 0.23520 Alpha virt. eigenvalues -- 0.24699 0.26125 0.26634 0.28547 0.29824 Alpha virt. eigenvalues -- 0.31707 0.32995 0.33509 0.35508 0.35782 Alpha virt. eigenvalues -- 0.36767 0.36960 0.38334 0.38559 0.42215 Alpha virt. eigenvalues -- 0.45903 0.47036 0.51403 0.55293 0.56878 Alpha virt. eigenvalues -- 0.60265 0.62854 0.68728 0.82458 0.88388 Alpha virt. eigenvalues -- 0.89410 0.92035 0.94476 0.95665 0.97165 Alpha virt. eigenvalues -- 0.97643 0.99121 0.99527 1.01627 1.03040 Alpha virt. eigenvalues -- 1.03530 1.04205 1.05960 1.08257 1.10183 Alpha virt. eigenvalues -- 1.10222 1.12130 1.13864 1.16103 1.20748 Alpha virt. eigenvalues -- 1.21277 1.23514 1.25169 1.25540 1.27682 Alpha virt. eigenvalues -- 1.28229 1.29084 1.31956 1.33299 1.33556 Alpha virt. eigenvalues -- 1.34110 1.36654 1.37009 1.46711 1.48685 Alpha virt. eigenvalues -- 1.50872 1.54717 1.62051 1.69691 1.75198 Alpha virt. eigenvalues -- 1.81929 1.82833 1.88661 1.91556 1.92223 Alpha virt. eigenvalues -- 1.95567 1.97662 2.00509 2.02946 2.08761 Alpha virt. eigenvalues -- 2.14905 2.19785 2.24581 2.35185 2.48278 Alpha virt. eigenvalues -- 2.71177 3.13204 3.53622 3.55176 3.87069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.367218 0.332809 -0.118587 0.453994 0.394057 -0.028721 2 C 0.332809 5.327671 -0.052264 -0.118540 -0.025961 0.001919 3 C -0.118587 -0.052264 5.327626 0.332937 0.001921 -0.025970 4 C 0.453994 -0.118540 0.332937 5.367123 -0.028726 0.394080 5 H 0.394057 -0.025961 0.001921 -0.028726 0.401966 -0.000727 6 H -0.028721 0.001919 -0.025970 0.394080 -0.000727 0.401948 7 C -0.016633 0.238182 -0.020299 -0.004951 0.000609 -0.000033 8 H -0.000583 -0.003298 0.000872 0.000010 -0.000013 0.000002 9 C -0.004897 -0.020040 0.238122 -0.016588 -0.000033 0.000609 10 H 0.000010 0.000862 -0.003273 -0.000580 0.000002 -0.000013 11 H 0.003848 0.000218 0.388739 -0.041719 -0.000025 -0.002429 12 H -0.041724 0.388746 0.000216 0.003845 -0.002422 -0.000025 13 C 0.005657 -0.072331 0.254956 -0.130060 -0.000051 0.002053 14 H -0.000091 0.002833 -0.040326 0.004660 0.000002 -0.000024 15 H 0.001007 0.003350 -0.043927 -0.002188 -0.000004 0.000009 16 C -0.130103 0.255007 -0.072334 0.005634 0.002051 -0.000051 17 H 0.004663 -0.040326 0.002834 -0.000091 -0.000024 0.000002 18 H -0.002207 -0.043956 0.003351 0.001013 0.000010 -0.000004 19 C 0.000054 -0.005505 0.001176 0.000033 -0.000001 0.000000 20 C 0.000032 0.001160 -0.005500 0.000054 0.000000 -0.000001 21 O -0.000002 0.000188 0.000189 -0.000002 0.000000 0.000000 22 O 0.000001 -0.000247 -0.000002 0.000000 0.000000 0.000000 23 O 0.000000 -0.000002 -0.000246 0.000001 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016633 -0.000583 -0.004897 0.000010 0.003848 -0.041724 2 C 0.238182 -0.003298 -0.020040 0.000862 0.000218 0.388746 3 C -0.020299 0.000872 0.238122 -0.003273 0.388739 0.000216 4 C -0.004951 0.000010 -0.016588 -0.000580 -0.041719 0.003845 5 H 0.000609 -0.000013 -0.000033 0.000002 -0.000025 -0.002422 6 H -0.000033 0.000002 0.000609 -0.000013 -0.002429 -0.000025 7 C 5.809659 0.379014 0.156403 -0.041988 0.000313 -0.012735 8 H 0.379014 0.444030 -0.042006 -0.001654 -0.000008 0.000122 9 C 0.156403 -0.042006 5.810319 0.379020 -0.012873 0.000305 10 H -0.041988 -0.001654 0.379020 0.443945 0.000119 -0.000008 11 H 0.000313 -0.000008 -0.012873 0.000119 0.460562 0.000000 12 H -0.012735 0.000122 0.000305 -0.000008 0.000000 0.460441 13 C -0.002458 -0.000006 -0.015127 0.000001 -0.040121 0.003275 14 H 0.000484 -0.000001 -0.001450 0.000022 -0.001592 -0.000047 15 H -0.000043 0.000000 0.000981 -0.000001 -0.001138 -0.000046 16 C -0.015142 0.000001 -0.002417 -0.000006 0.003277 -0.040115 17 H -0.001449 0.000022 0.000478 -0.000001 -0.000047 -0.001598 18 H 0.000981 -0.000001 -0.000043 0.000000 -0.000046 -0.001127 19 C 0.082470 -0.045132 -0.059193 0.004584 -0.000008 0.000236 20 C -0.059098 0.004583 0.082450 -0.045148 0.000237 -0.000008 21 O -0.088294 0.001633 -0.088278 0.001634 0.000000 0.000000 22 O -0.066732 -0.000140 0.001900 -0.000009 0.000000 0.000102 23 O 0.001900 -0.000009 -0.066735 -0.000138 0.000102 0.000000 13 14 15 16 17 18 1 C 0.005657 -0.000091 0.001007 -0.130103 0.004663 -0.002207 2 C -0.072331 0.002833 0.003350 0.255007 -0.040326 -0.043956 3 C 0.254956 -0.040326 -0.043927 -0.072334 0.002834 0.003351 4 C -0.130060 0.004660 -0.002188 0.005634 -0.000091 0.001013 5 H -0.000051 0.000002 -0.000004 0.002051 -0.000024 0.000010 6 H 0.002053 -0.000024 0.000009 -0.000051 0.000002 -0.000004 7 C -0.002458 0.000484 -0.000043 -0.015142 -0.001449 0.000981 8 H -0.000006 -0.000001 0.000000 0.000001 0.000022 -0.000001 9 C -0.015127 -0.001450 0.000981 -0.002417 0.000478 -0.000043 10 H 0.000001 0.000022 -0.000001 -0.000006 -0.000001 0.000000 11 H -0.040121 -0.001592 -0.001138 0.003277 -0.000047 -0.000046 12 H 0.003275 -0.000047 -0.000046 -0.040115 -0.001598 -0.001127 13 C 5.544384 0.385156 0.387065 0.184660 -0.038953 -0.043937 14 H 0.385156 0.465914 -0.019685 -0.038967 -0.003460 0.001847 15 H 0.387065 -0.019685 0.483558 -0.043925 0.001845 -0.005166 16 C 0.184660 -0.038967 -0.043925 5.544392 0.385167 0.387044 17 H -0.038953 -0.003460 0.001845 0.385167 0.465888 -0.019704 18 H -0.043937 0.001847 -0.005166 0.387044 -0.019704 0.483721 19 C 0.000151 -0.000031 0.000001 -0.000528 0.000757 -0.000009 20 C -0.000522 0.000754 -0.000009 0.000148 -0.000030 0.000001 21 O -0.000006 -0.000021 0.000000 -0.000006 -0.000022 0.000000 22 O 0.000002 -0.000001 0.000000 -0.000048 0.000130 -0.000001 23 O -0.000048 0.000128 -0.000001 0.000002 -0.000001 0.000000 19 20 21 22 23 1 C 0.000054 0.000032 -0.000002 0.000001 0.000000 2 C -0.005505 0.001160 0.000188 -0.000247 -0.000002 3 C 0.001176 -0.005500 0.000189 -0.000002 -0.000246 4 C 0.000033 0.000054 -0.000002 0.000000 0.000001 5 H -0.000001 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 -0.000001 0.000000 0.000000 0.000000 7 C 0.082470 -0.059098 -0.088294 -0.066732 0.001900 8 H -0.045132 0.004583 0.001633 -0.000140 -0.000009 9 C -0.059193 0.082450 -0.088278 0.001900 -0.066735 10 H 0.004584 -0.045148 0.001634 -0.000009 -0.000138 11 H -0.000008 0.000237 0.000000 0.000000 0.000102 12 H 0.000236 -0.000008 0.000000 0.000102 0.000000 13 C 0.000151 -0.000522 -0.000006 0.000002 -0.000048 14 H -0.000031 0.000754 -0.000021 -0.000001 0.000128 15 H 0.000001 -0.000009 0.000000 0.000000 -0.000001 16 C -0.000528 0.000148 -0.000006 -0.000048 0.000002 17 H 0.000757 -0.000030 -0.000022 0.000130 -0.000001 18 H -0.000009 0.000001 0.000000 -0.000001 0.000000 19 C 4.548247 -0.090382 0.190089 0.551803 -0.000878 20 C -0.090382 4.548072 0.190131 -0.000875 0.551828 21 O 0.190089 0.190131 8.582252 -0.055008 -0.054983 22 O 0.551803 -0.000875 -0.055008 8.141766 -0.000002 23 O -0.000878 0.551828 -0.054983 -0.000002 8.141608 Mulliken atomic charges: 1 1 C -0.219803 2 C -0.170477 3 C -0.170211 4 C -0.219939 5 H 0.257369 6 H 0.257375 7 C -0.340159 8 H 0.262563 9 C -0.340905 10 H 0.262620 11 H 0.242592 12 H 0.242567 13 C -0.423741 14 H 0.243896 15 H 0.238316 16 C -0.423742 17 H 0.243921 18 H 0.238231 19 C 0.822065 20 C 0.822122 21 O -0.679493 22 O -0.572638 23 O -0.572528 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037566 2 C 0.072089 3 C 0.072381 4 C 0.037435 7 C -0.077596 9 C -0.078286 13 C 0.058472 16 C 0.058410 19 C 0.822065 20 C 0.822122 21 O -0.679493 22 O -0.572638 23 O -0.572528 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.842533 2 C -0.498039 3 C -0.497868 4 C -0.842406 5 H 0.832539 6 H 0.832289 7 C -0.568014 8 H 0.586787 9 C -0.567887 10 H 0.586953 11 H 0.598208 12 H 0.599042 13 C -0.943078 14 H 0.357896 15 H 0.652982 16 C -0.944458 17 H 0.358228 18 H 0.652886 19 C -0.252946 20 C -0.254319 21 O -0.411777 22 O 0.282105 23 O 0.283410 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009994 2 C 0.101004 3 C 0.100340 4 C -0.010116 5 H 0.000000 6 H 0.000000 7 C 0.018772 8 H 0.000000 9 C 0.019066 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.067799 14 H 0.000000 15 H 0.000000 16 C 0.066656 17 H 0.000000 18 H 0.000000 19 C -0.252946 20 C -0.254319 21 O -0.411777 22 O 0.282105 23 O 0.283410 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2190.0561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.0897 Y= -0.0099 Z= -2.1428 Tot= 8.3687 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.0244 YY= -86.7277 ZZ= -71.2935 XY= 0.0055 XZ= 5.8959 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0092 YY= -5.7125 ZZ= 9.7217 XY= 0.0055 XZ= 5.8959 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.6975 YYY= -0.1046 ZZZ= 2.1784 XYY= 40.7271 XXY= 0.0765 XXZ= -18.2572 XZZ= -8.2232 YZZ= 0.0096 YYZ= -6.3074 XYZ= -0.0201 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1699.2964 YYYY= -852.4068 ZZZZ= -395.1035 XXXY= -0.1916 XXXZ= -1.8064 YYYX= 0.0788 YYYZ= 0.0211 ZZZX= 4.9584 ZZZY= -0.0200 XXYY= -459.8607 XXZZ= -318.6718 YYZZ= -187.0172 XXYZ= 0.0426 YYXZ= 5.7049 ZZXY= 0.0029 N-N= 7.801622367111D+02 E-N=-2.976161229101D+03 KE= 6.027081654104D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 115.455 0.066 110.668 -0.609 0.003 72.087 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009025979 -0.014979946 0.006433046 2 6 -0.035630295 -0.030689322 0.016790520 3 6 0.036720390 -0.030690549 -0.015744702 4 6 -0.001158857 -0.015033918 0.011043827 5 1 0.015493399 -0.003316067 0.005627390 6 1 -0.006077136 -0.003341159 0.015334134 7 6 0.001016835 0.026997580 -0.038779635 8 1 0.002004322 0.033174570 0.002959951 9 6 -0.030232429 0.027213960 -0.024919600 10 1 0.000899292 0.033221974 0.003405067 11 1 -0.023359693 -0.007005812 0.015046137 12 1 0.026783939 -0.007132394 -0.007443746 13 6 0.034763464 0.003281973 0.020465582 14 1 -0.016249131 0.002596021 -0.018009735 15 1 -0.000003184 -0.022792425 0.009438421 16 6 -0.007784099 0.003356670 0.039570888 17 1 -0.002694437 0.002575453 -0.024108571 18 1 0.007067649 -0.022775028 0.006273103 19 6 -0.023979275 0.008686786 0.064568970 20 6 0.064042843 0.008796115 0.024897093 21 8 -0.018106828 0.005946839 -0.040445634 22 8 0.011116074 0.000965315 -0.048553233 23 8 -0.043658823 0.000943365 -0.023849272 ------------------------------------------------------------------- Cartesian Forces: Max 0.064568970 RMS 0.023136431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045596543 RMS 0.011234289 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01690 -0.00479 -0.00001 0.00232 0.00514 Eigenvalues --- 0.00773 0.01164 0.01354 0.01435 0.01818 Eigenvalues --- 0.01983 0.02150 0.02224 0.02665 0.02672 Eigenvalues --- 0.03269 0.03487 0.03753 0.04000 0.04031 Eigenvalues --- 0.04299 0.04840 0.05836 0.06627 0.07107 Eigenvalues --- 0.07219 0.07494 0.07784 0.08624 0.08711 Eigenvalues --- 0.09347 0.12023 0.12024 0.12467 0.13072 Eigenvalues --- 0.14390 0.15461 0.16485 0.19609 0.22148 Eigenvalues --- 0.22793 0.22846 0.23787 0.23882 0.24660 Eigenvalues --- 0.25119 0.25772 0.26013 0.27808 0.29231 Eigenvalues --- 0.29272 0.29471 0.30237 0.30477 0.31114 Eigenvalues --- 0.31326 0.35374 0.35480 0.37439 0.41445 Eigenvalues --- 0.53957 0.85608 0.86946 Eigenvectors required to have negative eigenvalues: R4 R9 R10 R5 R16 1 0.46685 0.46660 0.32967 0.32929 0.31527 R19 D8 D36 R15 R8 1 0.31390 -0.07751 0.07749 -0.07675 -0.06281 RFO step: Lambda0=5.181598365D-02 Lambda=-7.83116249D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.274 Iteration 1 RMS(Cart)= 0.02510109 RMS(Int)= 0.00060416 Iteration 2 RMS(Cart)= 0.00067461 RMS(Int)= 0.00032175 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00032175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84274 -0.01560 0.00000 -0.04379 -0.04341 2.79933 R2 2.54002 -0.00864 0.00000 0.00450 0.00487 2.54489 R3 2.06570 -0.01628 0.00000 -0.00957 -0.00957 2.05613 R4 4.15740 -0.03572 0.00000 0.16506 0.16461 4.32201 R5 5.33982 -0.03045 0.00000 0.11943 0.11952 5.45934 R6 2.11293 -0.01498 0.00000 -0.01887 -0.01909 2.09385 R7 2.90085 -0.00101 0.00000 -0.00910 -0.00879 2.89206 R8 2.84270 -0.01563 0.00000 -0.03387 -0.03393 2.80877 R9 4.15505 -0.03573 0.00000 0.01950 0.01961 4.17466 R10 5.34009 -0.03052 0.00000 -0.01456 -0.01471 5.32538 R11 2.11294 -0.01513 0.00000 -0.01471 -0.01457 2.09837 R12 2.90090 -0.00106 0.00000 -0.00176 -0.00194 2.89896 R13 2.06570 -0.01629 0.00000 -0.00957 -0.00957 2.05613 R14 2.11830 -0.00614 0.00000 -0.01496 -0.01511 2.10319 R15 2.92767 -0.01680 0.00000 -0.05309 -0.05371 2.87396 R16 5.10987 -0.02267 0.00000 0.12924 0.12961 5.23948 R17 2.85509 -0.01085 0.00000 -0.01194 -0.01187 2.84322 R18 2.11833 -0.00606 0.00000 -0.01173 -0.01161 2.10671 R19 5.10376 -0.02254 0.00000 0.01007 0.00985 5.11361 R20 2.85519 -0.01085 0.00000 -0.00550 -0.00560 2.84960 R21 2.11774 -0.02424 0.00000 -0.01832 -0.01832 2.09941 R22 2.11491 -0.02397 0.00000 -0.01683 -0.01683 2.09809 R23 2.88256 0.02263 0.00000 0.01646 0.01666 2.89922 R24 2.11773 -0.02424 0.00000 -0.01894 -0.01894 2.09879 R25 2.11492 -0.02396 0.00000 -0.01581 -0.01581 2.09910 R26 2.64259 -0.00452 0.00000 0.00069 0.00078 2.64337 R27 2.30526 -0.04560 0.00000 -0.01460 -0.01460 2.29067 R28 2.64284 -0.00458 0.00000 -0.00537 -0.00538 2.63746 R29 2.30512 -0.04553 0.00000 -0.01467 -0.01467 2.29045 A1 1.99372 0.00681 0.00000 0.01292 0.01304 2.00676 A2 2.08859 -0.00051 0.00000 0.00240 0.00227 2.09086 A3 2.20080 -0.00630 0.00000 -0.01512 -0.01525 2.18555 A4 1.92347 -0.01328 0.00000 -0.04118 -0.04062 1.88285 A5 1.73651 -0.00940 0.00000 -0.02787 -0.02776 1.70875 A6 1.96610 -0.00268 0.00000 0.02190 0.02050 1.98659 A7 1.87571 0.01197 0.00000 0.03794 0.03630 1.91201 A8 1.94248 -0.01109 0.00000 -0.04192 -0.04148 1.90100 A9 1.61502 0.00656 0.00000 -0.00659 -0.00629 1.60872 A10 2.31740 -0.01091 0.00000 -0.05119 -0.05070 2.26669 A11 1.93546 0.00251 0.00000 0.02584 0.02486 1.96032 A12 1.92485 -0.01334 0.00000 -0.02157 -0.02101 1.90384 A13 1.73722 -0.00943 0.00000 -0.01436 -0.01388 1.72334 A14 1.96600 -0.00270 0.00000 0.00499 0.00488 1.97088 A15 1.87583 0.01202 0.00000 0.02568 0.02468 1.90051 A16 1.94355 -0.01114 0.00000 -0.02069 -0.02038 1.92317 A17 1.61340 0.00661 0.00000 -0.00828 -0.00830 1.60510 A18 2.31821 -0.01093 0.00000 -0.01959 -0.01942 2.29878 A19 1.93537 0.00248 0.00000 0.00870 0.00871 1.94408 A20 1.99366 0.00679 0.00000 0.01555 0.01527 2.00893 A21 2.20097 -0.00631 0.00000 -0.01764 -0.01756 2.18342 A22 2.08848 -0.00049 0.00000 0.00227 0.00235 2.09083 A23 1.80842 0.00578 0.00000 -0.01020 -0.01051 1.79791 A24 2.02418 -0.01465 0.00000 -0.02007 -0.01978 2.00440 A25 1.94236 0.00009 0.00000 0.02164 0.02138 1.96374 A26 1.72747 0.00136 0.00000 -0.01208 -0.01188 1.71558 A27 1.90068 -0.00223 0.00000 0.01493 0.01429 1.91497 A28 2.22039 0.00322 0.00000 -0.02454 -0.02459 2.19579 A29 1.81704 0.00735 0.00000 0.01244 0.01232 1.82936 A30 1.84078 -0.01148 0.00000 -0.00840 -0.00839 1.83239 A31 1.80569 0.00594 0.00000 0.02409 0.02391 1.82960 A32 2.02523 -0.01465 0.00000 -0.03845 -0.03858 1.98665 A33 1.94214 0.00015 0.00000 0.01213 0.01189 1.95403 A34 2.21845 0.00334 0.00000 0.02003 0.01992 2.23838 A35 1.81715 0.00723 0.00000 0.01002 0.01041 1.82757 A36 1.72900 0.00128 0.00000 -0.02129 -0.02123 1.70777 A37 1.90056 -0.00222 0.00000 0.01273 0.01219 1.91275 A38 1.84158 -0.01146 0.00000 -0.03471 -0.03479 1.80679 A39 1.90797 0.00239 0.00000 0.00261 0.00278 1.91075 A40 1.90331 -0.00425 0.00000 -0.00864 -0.00856 1.89476 A41 1.92108 -0.00150 0.00000 0.00808 0.00757 1.92865 A42 1.87803 -0.00066 0.00000 0.00013 0.00006 1.87809 A43 1.92707 0.00513 0.00000 0.00341 0.00355 1.93062 A44 1.92569 -0.00115 0.00000 -0.00589 -0.00576 1.91993 A45 1.92102 -0.00147 0.00000 0.00429 0.00430 1.92532 A46 1.90798 0.00235 0.00000 0.00452 0.00440 1.91238 A47 1.90336 -0.00423 0.00000 -0.00960 -0.00953 1.89384 A48 1.92711 0.00513 0.00000 0.00406 0.00411 1.93122 A49 1.92568 -0.00118 0.00000 -0.00407 -0.00417 1.92151 A50 1.87801 -0.00065 0.00000 0.00059 0.00061 1.87862 A51 1.93849 -0.01576 0.00000 -0.01414 -0.01413 1.92437 A52 2.32529 -0.01524 0.00000 -0.00664 -0.00665 2.31864 A53 2.01926 0.03099 0.00000 0.02084 0.02084 2.04009 A54 1.93830 -0.01566 0.00000 -0.01382 -0.01406 1.92425 A55 2.32536 -0.01528 0.00000 -0.01055 -0.01043 2.31493 A56 2.01938 0.03093 0.00000 0.02442 0.02454 2.04392 A57 1.91351 0.01688 0.00000 0.00569 0.00559 1.91910 D1 -1.11459 0.00259 0.00000 0.00878 0.00853 -1.10606 D2 -1.45186 0.00092 0.00000 0.01490 0.01467 -1.43719 D3 -3.14129 -0.00161 0.00000 0.02967 0.02997 -3.11132 D4 1.00488 -0.01136 0.00000 -0.04315 -0.04395 0.96093 D5 2.03887 0.00332 0.00000 -0.00832 -0.00850 2.03037 D6 1.70159 0.00165 0.00000 -0.00221 -0.00235 1.69924 D7 0.01217 -0.00088 0.00000 0.01256 0.01294 0.02511 D8 -2.12485 -0.01063 0.00000 -0.06026 -0.06097 -2.18582 D9 0.00018 -0.00003 0.00000 0.00510 0.00486 0.00504 D10 -3.12861 0.00071 0.00000 -0.01142 -0.01116 -3.13977 D11 3.12901 -0.00076 0.00000 0.02365 0.02310 -3.13107 D12 0.00022 -0.00002 0.00000 0.00714 0.00708 0.00730 D13 1.00125 -0.00458 0.00000 -0.00841 -0.00805 0.99320 D14 2.98029 0.00103 0.00000 -0.00937 -0.00894 2.97135 D15 -1.07798 -0.00379 0.00000 -0.00219 -0.00285 -1.08084 D16 0.90106 0.00181 0.00000 -0.00315 -0.00374 0.89732 D17 -0.96085 0.01547 0.00000 0.04810 0.04876 -0.91209 D18 -3.08035 0.00854 0.00000 0.03744 0.03802 -3.04233 D19 1.15393 0.01041 0.00000 0.03966 0.04025 1.19418 D20 1.14667 0.00018 0.00000 -0.00326 -0.00308 1.14359 D21 -0.97282 -0.00675 0.00000 -0.01393 -0.01382 -0.98665 D22 -3.02173 -0.00488 0.00000 -0.01171 -0.01159 -3.03332 D23 1.16478 0.00496 0.00000 0.00231 0.00230 1.16708 D24 -0.95472 -0.00197 0.00000 -0.00836 -0.00844 -0.96316 D25 -3.00363 -0.00010 0.00000 -0.00613 -0.00620 -3.00983 D26 -3.11673 0.00925 0.00000 -0.02067 -0.02110 -3.13783 D27 1.04696 0.00232 0.00000 -0.03134 -0.03184 1.01512 D28 -1.00195 0.00418 0.00000 -0.02912 -0.02961 -1.03155 D29 1.11673 -0.00266 0.00000 0.01602 0.01629 1.13303 D30 -2.03676 -0.00340 0.00000 0.03121 0.03123 -2.00553 D31 1.45338 -0.00093 0.00000 0.02050 0.02067 1.47405 D32 -1.70012 -0.00167 0.00000 0.03568 0.03561 -1.66451 D33 3.14131 0.00164 0.00000 0.00611 0.00640 -3.13547 D34 -0.01219 0.00090 0.00000 0.02130 0.02134 0.00915 D35 -1.00495 0.01138 0.00000 0.03806 0.03852 -0.96642 D36 2.12474 0.01064 0.00000 0.05325 0.05346 2.17820 D37 -1.00248 0.00460 0.00000 0.00084 0.00099 -1.00149 D38 -2.98043 -0.00100 0.00000 -0.00845 -0.00785 -2.98828 D39 1.07849 0.00375 0.00000 0.00555 0.00547 1.08397 D40 -0.89946 -0.00185 0.00000 -0.00374 -0.00337 -0.90282 D41 3.07973 -0.00856 0.00000 -0.02650 -0.02673 3.05300 D42 -1.15455 -0.01043 0.00000 -0.02981 -0.02998 -1.18454 D43 0.96025 -0.01549 0.00000 -0.03753 -0.03784 0.92241 D44 0.96979 0.00681 0.00000 -0.00406 -0.00426 0.96552 D45 3.01869 0.00494 0.00000 -0.00737 -0.00752 3.01117 D46 -1.14970 -0.00012 0.00000 -0.01509 -0.01537 -1.16507 D47 0.95199 0.00199 0.00000 -0.01714 -0.01680 0.93518 D48 3.00089 0.00012 0.00000 -0.02045 -0.02006 2.98083 D49 -1.16749 -0.00494 0.00000 -0.02817 -0.02791 -1.19540 D50 -1.04767 -0.00235 0.00000 0.00228 0.00228 -1.04539 D51 1.00123 -0.00421 0.00000 -0.00103 -0.00097 1.00026 D52 3.11603 -0.00928 0.00000 -0.00874 -0.00882 3.10721 D53 0.00022 0.00001 0.00000 0.00103 0.00111 0.00133 D54 -2.11420 -0.00906 0.00000 -0.00047 -0.00037 -2.11457 D55 -0.01218 -0.00393 0.00000 -0.00191 -0.00186 -0.01404 D56 2.12441 -0.01061 0.00000 -0.02697 -0.02688 2.09753 D57 2.11447 0.00905 0.00000 -0.01246 -0.01260 2.10187 D58 0.00006 -0.00002 0.00000 -0.01396 -0.01408 -0.01402 D59 2.10208 0.00511 0.00000 -0.01541 -0.01557 2.08650 D60 -2.04452 -0.00157 0.00000 -0.04047 -0.04059 -2.08510 D61 0.01284 0.00396 0.00000 0.00420 0.00426 0.01710 D62 -2.10158 -0.00511 0.00000 0.00270 0.00278 -2.09880 D63 0.00044 0.00002 0.00000 0.00126 0.00128 0.00173 D64 2.13703 -0.00666 0.00000 -0.02380 -0.02373 2.11330 D65 -2.12396 0.01063 0.00000 0.02260 0.02260 -2.10136 D66 2.04481 0.00156 0.00000 0.02110 0.02112 2.06593 D67 -2.13635 0.00669 0.00000 0.01965 0.01962 -2.11673 D68 0.00024 0.00001 0.00000 -0.00541 -0.00539 -0.00515 D69 -1.98775 -0.00361 0.00000 0.02336 0.02359 -1.96416 D70 1.17344 -0.00394 0.00000 0.01869 0.01894 1.19237 D71 2.05980 0.00395 0.00000 0.04802 0.04811 2.10791 D72 -1.06219 0.00363 0.00000 0.04335 0.04346 -1.01874 D73 -0.01366 0.00102 0.00000 0.00926 0.00912 -0.00454 D74 -3.13565 0.00070 0.00000 0.00460 0.00447 -3.13118 D75 -2.38347 -0.00033 0.00000 0.03652 0.03646 -2.34701 D76 0.77772 -0.00065 0.00000 0.03185 0.03181 0.80953 D77 1.98461 0.00374 0.00000 0.01730 0.01682 2.00143 D78 -1.17624 0.00401 0.00000 0.02128 0.02092 -1.15532 D79 0.01324 -0.00103 0.00000 0.00018 0.00019 0.01343 D80 3.13558 -0.00076 0.00000 0.00416 0.00428 3.13987 D81 -2.05997 -0.00397 0.00000 -0.02522 -0.02541 -2.08538 D82 1.06237 -0.00370 0.00000 -0.02124 -0.02131 1.04106 D83 2.38129 0.00040 0.00000 0.00884 0.00885 2.39014 D84 -0.77956 0.00068 0.00000 0.01282 0.01295 -0.76661 D85 0.00045 0.00003 0.00000 -0.01006 -0.00989 -0.00944 D86 2.10849 0.00532 0.00000 0.00101 0.00115 2.10964 D87 -2.10092 0.00699 0.00000 0.00173 0.00185 -2.09906 D88 -2.10760 -0.00529 0.00000 -0.02077 -0.02071 -2.12830 D89 0.00045 0.00000 0.00000 -0.00971 -0.00966 -0.00922 D90 2.07422 0.00168 0.00000 -0.00899 -0.00896 2.06526 D91 2.10181 -0.00697 0.00000 -0.01938 -0.01938 2.08243 D92 -2.07333 -0.00168 0.00000 -0.00832 -0.00834 -2.08167 D93 0.00044 0.00000 0.00000 -0.00760 -0.00764 -0.00720 D94 0.02273 -0.00149 0.00000 -0.00952 -0.00935 0.01338 D95 -3.13471 -0.00169 0.00000 -0.00601 -0.00579 -3.14050 D96 -0.02256 0.00149 0.00000 0.00571 0.00565 -0.01690 D97 3.13460 0.00173 0.00000 0.00284 0.00261 3.13722 Item Value Threshold Converged? Maximum Force 0.045597 0.000450 NO RMS Force 0.011234 0.000300 NO Maximum Displacement 0.128004 0.001800 NO RMS Displacement 0.025048 0.001200 NO Predicted change in Energy=-6.270748D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000374 0.003321 0.004944 2 6 0 -0.033327 0.046509 1.485291 3 6 0 2.351138 0.001943 0.442644 4 6 0 1.232700 -0.016274 -0.536111 5 1 0 -0.932312 -0.014984 -0.556326 6 1 0 1.447697 -0.046355 -1.602290 7 6 0 0.920282 -1.880396 2.265374 8 1 0 0.330082 -2.777642 1.973321 9 6 0 2.301988 -1.860182 1.630225 10 1 0 2.481900 -2.758397 0.994871 11 1 0 3.350162 -0.008806 -0.041962 12 1 0 -1.056267 0.031389 1.910810 13 6 0 2.187842 1.219966 1.360854 14 1 0 2.965661 1.193157 2.153644 15 1 0 2.351640 2.139523 0.760637 16 6 0 0.784778 1.241086 1.981123 17 1 0 0.846208 1.215491 3.089759 18 1 0 0.254978 2.174490 1.694870 19 6 0 1.178463 -1.902922 3.747455 20 6 0 3.259189 -1.865039 2.795399 21 8 0 2.554392 -1.903279 3.999448 22 8 0 0.444528 -1.933213 4.711702 23 8 0 4.469278 -1.856215 2.863814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481344 0.000000 3 C 2.391901 2.602839 0.000000 4 C 1.346698 2.385966 1.486336 0.000000 5 H 1.088057 2.231627 3.432094 2.165107 0.000000 6 H 2.163926 3.425670 2.236133 1.088056 2.599898 7 C 3.083106 2.287108 2.985447 3.379478 3.856665 8 H 3.423078 2.888956 3.762144 3.838896 3.952851 9 C 3.378617 3.018306 2.209134 3.039142 4.318155 10 H 3.843009 3.799260 2.818071 3.379888 4.646436 11 H 3.350886 3.712622 1.110409 2.174370 4.313258 12 H 2.178996 1.108016 3.710362 3.350979 2.470683 13 C 2.847281 2.515170 1.534065 2.457450 3.864718 14 H 3.850972 3.279547 2.173512 3.420622 4.898749 15 H 3.265946 3.254828 2.161104 2.753369 4.142540 16 C 2.460449 1.530412 2.521087 2.849220 3.311308 17 H 3.420839 2.171271 3.277916 3.848838 4.239238 18 H 2.763156 2.157625 3.268320 3.276074 3.357282 19 C 4.362317 3.222748 3.990671 4.680953 5.151914 20 C 4.679974 4.026295 3.137775 4.315500 5.676746 21 O 5.110579 4.101091 4.040055 5.087136 6.039689 22 O 5.108980 3.815413 5.060123 5.642288 5.772991 23 O 5.622170 5.078792 3.715014 5.041855 6.653170 6 7 8 9 10 6 H 0.000000 7 C 4.312853 0.000000 8 H 4.636160 1.112961 0.000000 9 C 3.803805 1.520833 2.201786 0.000000 10 H 3.894867 2.196295 2.363907 1.114824 0.000000 11 H 2.460774 3.838094 4.566037 2.706006 3.064172 12 H 4.314829 2.772613 3.133133 3.864537 4.597877 13 C 3.306298 3.469453 4.450534 3.094010 4.005968 14 H 4.236466 3.693614 4.769281 3.168171 4.146270 15 H 3.343442 4.524685 5.453056 4.093445 4.905248 16 C 3.864947 3.137326 4.044377 3.470291 4.455197 17 H 4.895852 3.204623 4.178269 3.702607 4.780777 18 H 4.150421 4.148518 4.960523 4.524710 5.457339 19 C 5.669136 1.504569 2.152310 2.397248 3.163464 20 C 5.092031 2.398259 3.176212 1.507941 2.155033 21 O 6.004366 2.382824 3.133250 2.383020 3.124735 22 O 6.665814 2.492720 2.867907 3.598749 4.318177 23 O 5.687849 3.599178 4.333007 2.493772 2.873422 11 12 13 14 15 11 H 0.000000 12 H 4.819911 0.000000 13 C 2.197444 3.498487 0.000000 14 H 2.532437 4.193397 1.110962 0.000000 15 H 2.501306 4.169048 1.110260 1.792512 0.000000 16 C 3.498042 2.204032 1.534199 2.188221 2.179869 17 H 4.192418 2.532080 2.188405 2.317088 2.923179 18 H 4.166957 2.521681 2.181432 2.919125 2.295649 19 C 4.760633 3.479776 4.057972 3.914079 5.161278 20 C 3.391827 4.796049 3.566925 3.138561 4.582621 21 O 4.533792 4.598066 4.105021 3.628230 5.184135 22 O 5.894351 3.735913 4.920352 4.761718 5.986249 23 O 3.620617 5.916325 4.114210 3.473308 4.987351 16 17 18 19 20 16 C 0.000000 17 H 1.110632 0.000000 18 H 1.110797 1.793027 0.000000 19 C 3.627631 3.204287 4.657383 0.000000 20 C 4.053858 3.924129 5.153080 2.288507 0.000000 21 O 4.134272 3.670443 5.217910 1.398814 1.395685 22 O 4.200954 3.564601 5.100042 1.212168 3.405757 23 O 4.893665 4.755319 5.947548 3.407706 1.212054 21 22 23 21 O 0.000000 22 O 2.227044 0.000000 23 O 2.226807 4.429360 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552044 -0.679113 -0.828331 2 6 0 -1.488166 -1.312064 -0.014750 3 6 0 -1.434800 1.289896 -0.056346 4 6 0 -2.527835 0.667224 -0.848019 5 1 0 -3.272071 -1.301588 -1.355544 6 1 0 -3.230301 1.297757 -1.389163 7 6 0 0.527077 -0.774085 -0.952959 8 1 0 0.630558 -1.201022 -1.975553 9 6 0 0.508351 0.746630 -0.955956 10 1 0 0.616429 1.162825 -1.984516 11 1 0 -1.452516 2.399569 -0.092670 12 1 0 -1.507435 -2.419701 -0.036394 13 6 0 -1.512129 0.776106 1.387052 14 1 0 -0.645833 1.163155 1.964946 15 1 0 -2.434979 1.177405 1.856077 16 6 0 -1.535559 -0.757728 1.410952 17 1 0 -0.676325 -1.153565 1.992789 18 1 0 -2.466509 -1.117636 1.898465 19 6 0 1.728220 -1.142394 -0.125109 20 6 0 1.698999 1.145923 -0.121206 21 8 0 2.378629 0.011402 0.324780 22 8 0 2.215265 -2.205749 0.193346 23 8 0 2.151892 2.223151 0.200573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2424361 0.6867425 0.5545693 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 782.0919426346 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.526147025 A.U. after 17 cycles Convg = 0.4187D-08 -V/T = 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007970211 -0.012371673 0.006654017 2 6 -0.028425708 -0.027420580 0.013387064 3 6 0.030895635 -0.030284285 -0.011888659 4 6 -0.000629008 -0.012133759 0.010269586 5 1 0.011992304 -0.003766089 0.004496445 6 1 -0.004887419 -0.003678451 0.011910131 7 6 -0.000589481 0.023860245 -0.033776510 8 1 0.000343643 0.030093600 0.001764269 9 6 -0.025422345 0.024574724 -0.024808009 10 1 0.001205722 0.030898797 0.001643003 11 1 -0.019052614 -0.006342747 0.013682919 12 1 0.022206853 -0.006229525 -0.004954018 13 6 0.026681358 -0.000204014 0.018579685 14 1 -0.012730020 0.002537723 -0.013754597 15 1 -0.000008929 -0.017943069 0.006905739 16 6 -0.004043380 -0.000316430 0.032079289 17 1 -0.001637183 0.002523707 -0.018650161 18 1 0.004713003 -0.018037228 0.004680218 19 6 -0.018258573 0.009435436 0.049203865 20 6 0.049064296 0.010352676 0.018419110 21 8 -0.014433328 0.005175985 -0.031580635 22 8 0.007971218 -0.000090592 -0.036531615 23 8 -0.032926254 -0.000634450 -0.017731137 ------------------------------------------------------------------- Cartesian Forces: Max 0.049203865 RMS 0.018842374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033884021 RMS 0.009330215 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01980 -0.00425 -0.00001 0.00232 0.00518 Eigenvalues --- 0.00773 0.01161 0.01354 0.01438 0.01819 Eigenvalues --- 0.01982 0.02150 0.02199 0.02662 0.02666 Eigenvalues --- 0.03268 0.03487 0.03752 0.04000 0.04024 Eigenvalues --- 0.04297 0.04838 0.05795 0.06623 0.07095 Eigenvalues --- 0.07214 0.07492 0.07784 0.08594 0.08700 Eigenvalues --- 0.09344 0.12018 0.12022 0.12464 0.13067 Eigenvalues --- 0.14384 0.15454 0.16484 0.19604 0.22133 Eigenvalues --- 0.22789 0.22843 0.23786 0.23880 0.24658 Eigenvalues --- 0.25114 0.25771 0.26009 0.27800 0.29236 Eigenvalues --- 0.29271 0.29470 0.30240 0.30477 0.31116 Eigenvalues --- 0.31329 0.35375 0.35480 0.37438 0.41445 Eigenvalues --- 0.53933 0.85607 0.86948 Eigenvectors required to have negative eigenvalues: R4 R9 R5 R16 R10 1 0.48105 0.44550 0.33601 0.32854 0.30240 R19 D8 D36 R15 D71 1 0.29474 -0.08636 0.08275 -0.08057 0.07013 RFO step: Lambda0=4.354034852D-02 Lambda=-6.56615872D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.288 Iteration 1 RMS(Cart)= 0.02778004 RMS(Int)= 0.00067733 Iteration 2 RMS(Cart)= 0.00074488 RMS(Int)= 0.00035196 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00035196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79933 -0.01263 0.00000 -0.04415 -0.04376 2.75557 R2 2.54489 -0.00582 0.00000 0.00750 0.00787 2.55276 R3 2.05613 -0.01253 0.00000 -0.00772 -0.00772 2.04841 R4 4.32201 -0.03237 0.00000 0.16302 0.16252 4.48452 R5 5.45934 -0.02773 0.00000 0.11311 0.11322 5.57256 R6 2.09385 -0.01143 0.00000 -0.01661 -0.01677 2.07708 R7 2.89206 -0.00064 0.00000 -0.00902 -0.00870 2.88336 R8 2.80877 -0.01278 0.00000 -0.03407 -0.03414 2.77463 R9 4.17466 -0.03306 0.00000 0.00236 0.00253 4.17719 R10 5.32538 -0.02852 0.00000 -0.03609 -0.03623 5.28915 R11 2.09837 -0.01169 0.00000 -0.01237 -0.01223 2.08614 R12 2.89896 -0.00072 0.00000 -0.00162 -0.00181 2.89715 R13 2.05613 -0.01253 0.00000 -0.00768 -0.00768 2.04845 R14 2.10319 -0.00477 0.00000 -0.01538 -0.01551 2.08768 R15 2.87396 -0.01442 0.00000 -0.05389 -0.05448 2.81948 R16 5.23948 -0.02012 0.00000 0.12921 0.12954 5.36902 R17 2.84322 -0.00819 0.00000 -0.01179 -0.01170 2.83153 R18 2.10671 -0.00478 0.00000 -0.01178 -0.01167 2.09505 R19 5.11361 -0.02080 0.00000 -0.00526 -0.00549 5.10812 R20 2.84960 -0.00814 0.00000 -0.00409 -0.00419 2.84540 R21 2.09941 -0.01879 0.00000 -0.01485 -0.01485 2.08456 R22 2.09809 -0.01860 0.00000 -0.01376 -0.01376 2.08432 R23 2.89922 0.01793 0.00000 0.01413 0.01432 2.91354 R24 2.09879 -0.01877 0.00000 -0.01544 -0.01544 2.08335 R25 2.09910 -0.01861 0.00000 -0.01272 -0.01272 2.08638 R26 2.64337 -0.00342 0.00000 0.00215 0.00222 2.64560 R27 2.29067 -0.03388 0.00000 -0.01109 -0.01109 2.27958 R28 2.63746 -0.00362 0.00000 -0.00535 -0.00539 2.63207 R29 2.29045 -0.03388 0.00000 -0.01120 -0.01120 2.27925 A1 2.00676 0.00563 0.00000 0.01297 0.01306 2.01982 A2 2.09086 -0.00032 0.00000 0.00234 0.00221 2.09307 A3 2.18555 -0.00531 0.00000 -0.01541 -0.01553 2.17002 A4 1.88285 -0.01116 0.00000 -0.04294 -0.04233 1.84052 A5 1.70875 -0.00801 0.00000 -0.03022 -0.03002 1.67873 A6 1.98659 -0.00234 0.00000 0.02190 0.02031 2.00690 A7 1.91201 0.00969 0.00000 0.03770 0.03585 1.94786 A8 1.90100 -0.00992 0.00000 -0.04508 -0.04454 1.85646 A9 1.60872 0.00564 0.00000 -0.00750 -0.00715 1.60158 A10 2.26669 -0.00959 0.00000 -0.05334 -0.05285 2.21385 A11 1.96032 0.00232 0.00000 0.02497 0.02375 1.98407 A12 1.90384 -0.01109 0.00000 -0.02084 -0.02022 1.88362 A13 1.72334 -0.00776 0.00000 -0.01416 -0.01365 1.70969 A14 1.97088 -0.00220 0.00000 0.00584 0.00575 1.97663 A15 1.90051 0.00978 0.00000 0.02467 0.02359 1.92410 A16 1.92317 -0.00995 0.00000 -0.02134 -0.02100 1.90218 A17 1.60510 0.00555 0.00000 -0.00996 -0.00998 1.59512 A18 2.29878 -0.00953 0.00000 -0.01856 -0.01836 2.28042 A19 1.94408 0.00234 0.00000 0.00834 0.00834 1.95242 A20 2.00893 0.00557 0.00000 0.01549 0.01517 2.02410 A21 2.18342 -0.00528 0.00000 -0.01782 -0.01773 2.16569 A22 2.09083 -0.00029 0.00000 0.00228 0.00237 2.09321 A23 1.79791 0.00490 0.00000 -0.01176 -0.01209 1.78581 A24 2.00440 -0.01280 0.00000 -0.02250 -0.02221 1.98218 A25 1.96374 0.00048 0.00000 0.02444 0.02408 1.98782 A26 1.71558 0.00089 0.00000 -0.01555 -0.01527 1.70031 A27 1.91497 -0.00163 0.00000 0.01778 0.01699 1.93195 A28 2.19579 0.00308 0.00000 -0.02487 -0.02496 2.17083 A29 1.82936 0.00589 0.00000 0.01221 0.01203 1.84138 A30 1.83239 -0.01023 0.00000 -0.01120 -0.01118 1.82121 A31 1.82960 0.00530 0.00000 0.02623 0.02603 1.85564 A32 1.98665 -0.01316 0.00000 -0.04287 -0.04296 1.94369 A33 1.95403 0.00040 0.00000 0.01424 0.01391 1.96794 A34 2.23838 0.00345 0.00000 0.02406 0.02393 2.26231 A35 1.82757 0.00590 0.00000 0.00968 0.01011 1.83768 A36 1.70777 0.00066 0.00000 -0.02556 -0.02547 1.68231 A37 1.91275 -0.00160 0.00000 0.01522 0.01457 1.92733 A38 1.80679 -0.01044 0.00000 -0.03955 -0.03958 1.76721 A39 1.91075 0.00202 0.00000 0.00238 0.00258 1.91333 A40 1.89476 -0.00357 0.00000 -0.00777 -0.00769 1.88706 A41 1.92865 -0.00107 0.00000 0.00826 0.00771 1.93637 A42 1.87809 -0.00048 0.00000 -0.00022 -0.00030 1.87779 A43 1.93062 0.00409 0.00000 0.00321 0.00336 1.93399 A44 1.91993 -0.00110 0.00000 -0.00629 -0.00615 1.91378 A45 1.92532 -0.00099 0.00000 0.00507 0.00506 1.93038 A46 1.91238 0.00198 0.00000 0.00435 0.00422 1.91660 A47 1.89384 -0.00359 0.00000 -0.00932 -0.00923 1.88460 A48 1.93122 0.00407 0.00000 0.00373 0.00378 1.93499 A49 1.92151 -0.00113 0.00000 -0.00441 -0.00450 1.91701 A50 1.87862 -0.00047 0.00000 0.00022 0.00024 1.87886 A51 1.92437 -0.01237 0.00000 -0.01264 -0.01259 1.91178 A52 2.31864 -0.01188 0.00000 -0.00451 -0.00454 2.31410 A53 2.04009 0.02425 0.00000 0.01721 0.01718 2.05727 A54 1.92425 -0.01236 0.00000 -0.01245 -0.01269 1.91156 A55 2.31493 -0.01195 0.00000 -0.00922 -0.00911 2.30582 A56 2.04392 0.02431 0.00000 0.02174 0.02185 2.06577 A57 1.91910 0.01296 0.00000 0.00328 0.00318 1.92227 D1 -1.10606 0.00216 0.00000 0.00898 0.00874 -1.09732 D2 -1.43719 0.00057 0.00000 0.01407 0.01391 -1.42328 D3 -3.11132 -0.00158 0.00000 0.03217 0.03249 -3.07882 D4 0.96093 -0.01077 0.00000 -0.04886 -0.04967 0.91126 D5 2.03037 0.00266 0.00000 -0.00998 -0.01015 2.02021 D6 1.69924 0.00107 0.00000 -0.00489 -0.00499 1.69425 D7 0.02511 -0.00107 0.00000 0.01322 0.01360 0.03871 D8 -2.18582 -0.01027 0.00000 -0.06781 -0.06857 -2.25439 D9 0.00504 -0.00004 0.00000 0.00628 0.00602 0.01106 D10 -3.13977 0.00056 0.00000 -0.01189 -0.01165 3.13177 D11 -3.13107 -0.00060 0.00000 0.02635 0.02579 -3.10528 D12 0.00730 0.00000 0.00000 0.00818 0.00812 0.01542 D13 0.99320 -0.00365 0.00000 -0.00809 -0.00767 0.98552 D14 2.97135 0.00054 0.00000 -0.01082 -0.01029 2.96106 D15 -1.08084 -0.00336 0.00000 -0.00360 -0.00433 -1.08517 D16 0.89732 0.00083 0.00000 -0.00632 -0.00695 0.89037 D17 -0.91209 0.01372 0.00000 0.05265 0.05335 -0.85875 D18 -3.04233 0.00796 0.00000 0.04182 0.04245 -2.99988 D19 1.19418 0.00947 0.00000 0.04446 0.04510 1.23927 D20 1.14359 0.00005 0.00000 -0.00375 -0.00359 1.14000 D21 -0.98665 -0.00570 0.00000 -0.01457 -0.01449 -1.00114 D22 -3.03332 -0.00419 0.00000 -0.01194 -0.01185 -3.04516 D23 1.16708 0.00397 0.00000 0.00227 0.00225 1.16933 D24 -0.96316 -0.00178 0.00000 -0.00856 -0.00865 -0.97181 D25 -3.00983 -0.00027 0.00000 -0.00592 -0.00600 -3.01583 D26 -3.13783 0.00738 0.00000 -0.02517 -0.02560 3.11976 D27 1.01512 0.00163 0.00000 -0.03600 -0.03650 0.97862 D28 -1.03155 0.00314 0.00000 -0.03336 -0.03385 -1.06541 D29 1.13303 -0.00219 0.00000 0.01733 0.01762 1.15065 D30 -2.00553 -0.00275 0.00000 0.03451 0.03455 -1.97098 D31 1.47405 -0.00037 0.00000 0.02374 0.02390 1.49795 D32 -1.66451 -0.00092 0.00000 0.04092 0.04083 -1.62368 D33 -3.13547 0.00190 0.00000 0.00766 0.00794 -3.12753 D34 0.00915 0.00134 0.00000 0.02483 0.02487 0.03402 D35 -0.96642 0.01067 0.00000 0.04093 0.04136 -0.92506 D36 2.17820 0.01011 0.00000 0.05810 0.05829 2.23649 D37 -1.00149 0.00379 0.00000 0.00028 0.00042 -1.00107 D38 -2.98828 -0.00007 0.00000 -0.00626 -0.00562 -2.99390 D39 1.08397 0.00290 0.00000 0.00472 0.00459 1.08856 D40 -0.90282 -0.00096 0.00000 -0.00183 -0.00145 -0.90427 D41 3.05300 -0.00781 0.00000 -0.02866 -0.02887 3.02413 D42 -1.18454 -0.00929 0.00000 -0.03203 -0.03217 -1.21671 D43 0.92241 -0.01356 0.00000 -0.03964 -0.03992 0.88249 D44 0.96552 0.00572 0.00000 -0.00553 -0.00575 0.95977 D45 3.01117 0.00424 0.00000 -0.00889 -0.00905 3.00212 D46 -1.16507 -0.00003 0.00000 -0.01651 -0.01681 -1.18187 D47 0.93518 0.00166 0.00000 -0.01883 -0.01848 0.91670 D48 2.98083 0.00017 0.00000 -0.02219 -0.02178 2.95905 D49 -1.19540 -0.00409 0.00000 -0.02981 -0.02954 -1.22494 D50 -1.04539 -0.00195 0.00000 0.00237 0.00236 -1.04303 D51 1.00026 -0.00343 0.00000 -0.00099 -0.00095 0.99931 D52 3.10721 -0.00770 0.00000 -0.00861 -0.00870 3.09851 D53 0.00133 0.00010 0.00000 0.00176 0.00184 0.00316 D54 -2.11457 -0.00781 0.00000 0.00115 0.00126 -2.11331 D55 -0.01404 -0.00311 0.00000 -0.00043 -0.00037 -0.01442 D56 2.09753 -0.00966 0.00000 -0.03030 -0.03021 2.06732 D57 2.10187 0.00778 0.00000 -0.01519 -0.01536 2.08651 D58 -0.01402 -0.00012 0.00000 -0.01579 -0.01594 -0.02996 D59 2.08650 0.00458 0.00000 -0.01737 -0.01757 2.06893 D60 -2.08510 -0.00197 0.00000 -0.04724 -0.04741 -2.13252 D61 0.01710 0.00321 0.00000 0.00441 0.00450 0.02160 D62 -2.09880 -0.00470 0.00000 0.00381 0.00392 -2.09488 D63 0.00173 0.00000 0.00000 0.00223 0.00229 0.00402 D64 2.11330 -0.00654 0.00000 -0.02764 -0.02755 2.08576 D65 -2.10136 0.00974 0.00000 0.02694 0.02697 -2.07439 D66 2.06593 0.00183 0.00000 0.02633 0.02640 2.09232 D67 -2.11673 0.00653 0.00000 0.02475 0.02476 -2.09197 D68 -0.00515 -0.00001 0.00000 -0.00512 -0.00508 -0.01023 D69 -1.96416 -0.00251 0.00000 0.02574 0.02599 -1.93817 D70 1.19237 -0.00289 0.00000 0.02026 0.02050 1.21287 D71 2.10791 0.00399 0.00000 0.05369 0.05384 2.16175 D72 -1.01874 0.00360 0.00000 0.04820 0.04835 -0.97039 D73 -0.00454 0.00087 0.00000 0.00837 0.00821 0.00368 D74 -3.13118 0.00048 0.00000 0.00288 0.00272 -3.12846 D75 -2.34701 -0.00013 0.00000 0.03785 0.03783 -2.30918 D76 0.80953 -0.00052 0.00000 0.03236 0.03233 0.84186 D77 2.00143 0.00258 0.00000 0.01684 0.01637 2.01780 D78 -1.15532 0.00304 0.00000 0.02220 0.02184 -1.13348 D79 0.01343 -0.00093 0.00000 0.00039 0.00038 0.01382 D80 3.13987 -0.00048 0.00000 0.00575 0.00585 -3.13747 D81 -2.08538 -0.00392 0.00000 -0.02964 -0.02987 -2.11525 D82 1.04106 -0.00346 0.00000 -0.02428 -0.02440 1.01666 D83 2.39014 0.00031 0.00000 0.01050 0.01056 2.40070 D84 -0.76661 0.00077 0.00000 0.01586 0.01603 -0.75058 D85 -0.00944 -0.00001 0.00000 -0.01111 -0.01092 -0.02037 D86 2.10964 0.00453 0.00000 0.00022 0.00037 2.11001 D87 -2.09906 0.00578 0.00000 0.00004 0.00018 -2.09888 D88 -2.12830 -0.00456 0.00000 -0.02179 -0.02170 -2.15001 D89 -0.00922 -0.00002 0.00000 -0.01046 -0.01041 -0.01963 D90 2.06526 0.00122 0.00000 -0.01063 -0.01060 2.05466 D91 2.08243 -0.00582 0.00000 -0.01956 -0.01955 2.06288 D92 -2.08167 -0.00128 0.00000 -0.00823 -0.00825 -2.08992 D93 -0.00720 -0.00003 0.00000 -0.00840 -0.00844 -0.01564 D94 0.01338 -0.00138 0.00000 -0.00842 -0.00823 0.00515 D95 -3.14050 -0.00135 0.00000 -0.00407 -0.00382 3.13887 D96 -0.01690 0.00142 0.00000 0.00502 0.00494 -0.01196 D97 3.13722 0.00134 0.00000 0.00083 0.00058 3.13780 Item Value Threshold Converged? Maximum Force 0.033884 0.000450 NO RMS Force 0.009330 0.000300 NO Maximum Displacement 0.148483 0.001800 NO RMS Displacement 0.027763 0.001200 NO Predicted change in Energy=-6.422298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001246 0.006693 0.010728 2 6 0 -0.066836 0.093580 1.464843 3 6 0 2.350789 -0.001062 0.441733 4 6 0 1.240813 -0.034649 -0.518813 5 1 0 -0.915318 -0.043148 -0.569779 6 1 0 1.446398 -0.108187 -1.580588 7 6 0 0.930427 -1.906259 2.263434 8 1 0 0.326285 -2.784437 1.973095 9 6 0 2.279980 -1.864550 1.628573 10 1 0 2.477692 -2.744128 0.983316 11 1 0 3.344188 -0.022677 -0.039272 12 1 0 -1.081486 0.064094 1.886431 13 6 0 2.199395 1.197512 1.385618 14 1 0 2.967253 1.146042 2.175923 15 1 0 2.380642 2.117094 0.804174 16 6 0 0.785156 1.241580 1.998042 17 1 0 0.832019 1.192391 3.098407 18 1 0 0.288513 2.189410 1.726156 19 6 0 1.182336 -1.901824 3.740479 20 6 0 3.256508 -1.822878 2.773937 21 8 0 2.560900 -1.856230 3.980169 22 8 0 0.444925 -1.937554 4.694475 23 8 0 4.461296 -1.777641 2.808415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458185 0.000000 3 C 2.391212 2.626904 0.000000 4 C 1.350864 2.379345 1.468272 0.000000 5 H 1.083974 2.208688 3.419413 2.156751 0.000000 6 H 2.154334 3.406647 2.217923 1.083993 2.569760 7 C 3.098723 2.373108 2.994295 3.367516 3.860706 8 H 3.427618 2.948872 3.767076 3.821949 3.939854 9 C 3.364961 3.060822 2.210473 3.006604 4.284879 10 H 3.828587 3.841755 2.798898 3.335796 4.606508 11 H 3.345937 3.729741 1.103936 2.157380 4.292464 12 H 2.165289 1.099145 3.724501 3.344850 2.464159 13 C 2.855030 2.522052 1.533107 2.462510 3.881269 14 H 3.846840 3.289226 2.168707 3.411191 4.901776 15 H 3.279747 3.243647 2.149148 2.771191 4.173457 16 C 2.468359 1.525810 2.533271 2.858486 3.337041 17 H 3.410861 2.164221 3.284647 3.841486 4.246802 18 H 2.791221 2.141743 3.271222 3.300485 3.421234 19 C 4.353659 3.274231 3.982450 4.650949 5.141318 20 C 4.647109 4.053536 3.094918 4.254761 5.634892 21 O 5.078538 4.127181 4.000791 5.030072 6.006112 22 O 5.090840 3.849406 5.046596 5.606501 5.757725 23 O 5.561041 5.080417 3.634784 4.947724 6.582449 6 7 8 9 10 6 H 0.000000 7 C 4.275020 0.000000 8 H 4.587551 1.104753 0.000000 9 C 3.752117 1.492006 2.186736 0.000000 10 H 3.819078 2.175949 2.368510 1.108650 0.000000 11 H 2.446339 3.831003 4.559022 2.703098 3.033612 12 H 4.294194 2.841165 3.178594 3.884020 4.622713 13 C 3.327196 3.466156 4.439548 3.072742 3.971879 14 H 4.242343 3.670540 4.739675 3.136176 4.098220 15 H 3.392902 4.518842 5.441669 4.067339 4.865490 16 C 3.881457 3.162346 4.052160 3.466850 4.447496 17 H 4.895095 3.210685 4.163803 3.688074 4.762146 18 H 4.189775 4.180339 4.980117 4.517749 5.448314 19 C 5.621443 1.498379 2.153016 2.380412 3.160597 20 C 5.017824 2.382902 3.186244 1.505723 2.159070 21 O 5.934627 2.368148 3.143791 2.368331 3.126726 22 O 6.612560 2.479244 2.852577 3.573865 4.307599 23 O 5.580326 3.574994 4.337016 2.481475 2.863523 11 12 13 14 15 11 H 0.000000 12 H 4.827261 0.000000 13 C 2.197664 3.507082 0.000000 14 H 2.532800 4.200798 1.103104 0.000000 15 H 2.493680 4.168023 1.102977 1.780098 0.000000 16 C 3.506799 2.209815 1.541777 2.191418 2.176561 17 H 4.199097 2.530502 2.191663 2.326446 2.918358 18 H 4.164999 2.533684 2.179747 2.909735 2.287419 19 C 4.742502 3.525226 4.023141 3.863063 5.119524 20 C 3.341042 4.813161 3.488219 3.042330 4.491156 21 O 4.486799 4.619347 4.023397 3.526197 5.089866 22 O 5.872039 3.771158 4.884193 4.713153 5.943198 23 O 3.526635 5.913076 3.999011 3.343671 4.849233 16 17 18 19 20 16 C 0.000000 17 H 1.102460 0.000000 18 H 1.104065 1.781156 0.000000 19 C 3.615913 3.179488 4.647001 0.000000 20 C 4.012542 3.882689 5.099539 2.289679 0.000000 21 O 4.083935 3.613949 5.158636 1.399990 1.392831 22 O 4.182511 3.534661 5.085982 1.206300 3.406849 23 O 4.825599 4.698600 5.858404 3.411121 1.206129 21 22 23 21 O 0.000000 22 O 2.234771 0.000000 23 O 2.233985 4.440049 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.542895 -0.689015 -0.810745 2 6 0 -1.531745 -1.334191 0.018489 3 6 0 -1.422323 1.288966 -0.069256 4 6 0 -2.493783 0.660328 -0.851949 5 1 0 -3.255667 -1.291947 -1.361588 6 1 0 -3.173004 1.275548 -1.430916 7 6 0 0.550402 -0.774405 -0.972947 8 1 0 0.634942 -1.223457 -1.978772 9 6 0 0.509623 0.717034 -0.978470 10 1 0 0.601599 1.144747 -1.997149 11 1 0 -1.432449 2.391528 -0.123387 12 1 0 -1.543678 -2.433010 -0.005436 13 6 0 -1.459628 0.788055 1.379231 14 1 0 -0.581717 1.171046 1.926431 15 1 0 -2.360386 1.202441 1.862424 16 6 0 -1.506759 -0.752206 1.428725 17 1 0 -0.642878 -1.153895 1.983498 18 1 0 -2.422286 -1.082464 1.949973 19 6 0 1.733372 -1.139600 -0.128935 20 6 0 1.669013 1.149158 -0.120399 21 8 0 2.351690 0.025706 0.339803 22 8 0 2.215375 -2.199600 0.186078 23 8 0 2.075917 2.238234 0.200677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2351015 0.6980099 0.5622053 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.6169230795 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.532851860 A.U. after 15 cycles Convg = 0.3217D-08 -V/T = 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005854532 -0.009997970 0.007454821 2 6 -0.022692535 -0.022020932 0.008657396 3 6 0.025003510 -0.027858988 -0.010049649 4 6 0.001189449 -0.009284541 0.009282766 5 1 0.009075342 -0.004453334 0.003606964 6 1 -0.003851643 -0.004286940 0.009125489 7 6 -0.000258386 0.018853904 -0.027774727 8 1 -0.001502673 0.026997718 0.000492501 9 6 -0.021126276 0.020099816 -0.023280547 10 1 0.001584644 0.028722500 -0.000219662 11 1 -0.015248720 -0.005801545 0.012433606 12 1 0.017808248 -0.005350487 -0.002730315 13 6 0.019848088 -0.002899796 0.016739443 14 1 -0.009693878 0.002392090 -0.010084507 15 1 0.000106169 -0.013768284 0.004866166 16 6 -0.001097219 -0.003444677 0.025812093 17 1 -0.000794997 0.002381899 -0.013896463 18 1 0.002864540 -0.013914539 0.003472215 19 6 -0.013791682 0.010410051 0.036510114 20 6 0.036605124 0.011339534 0.013345507 21 8 -0.011203093 0.004690787 -0.024066866 22 8 0.005473529 -0.001130192 -0.026755976 23 8 -0.024152074 -0.001676076 -0.012940366 ------------------------------------------------------------------- Cartesian Forces: Max 0.036605124 RMS 0.015093935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029430749 RMS 0.007681037 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02612 -0.00265 -0.00001 0.00232 0.00529 Eigenvalues --- 0.00773 0.01156 0.01353 0.01448 0.01819 Eigenvalues --- 0.01981 0.02130 0.02150 0.02653 0.02660 Eigenvalues --- 0.03265 0.03486 0.03749 0.03999 0.04010 Eigenvalues --- 0.04294 0.04833 0.05723 0.06607 0.07064 Eigenvalues --- 0.07199 0.07485 0.07783 0.08523 0.08678 Eigenvalues --- 0.09332 0.11998 0.12018 0.12457 0.13049 Eigenvalues --- 0.14365 0.15434 0.16481 0.19586 0.22094 Eigenvalues --- 0.22776 0.22830 0.23781 0.23872 0.24649 Eigenvalues --- 0.25100 0.25766 0.25997 0.27776 0.29227 Eigenvalues --- 0.29271 0.29468 0.30240 0.30476 0.31117 Eigenvalues --- 0.31326 0.35375 0.35479 0.37437 0.41433 Eigenvalues --- 0.53798 0.85607 0.86945 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R5 R19 1 0.48650 0.42565 0.33540 0.32801 0.27211 R10 D8 D36 R15 D60 1 0.26732 -0.09970 0.09196 -0.08680 -0.08303 RFO step: Lambda0=3.061095751D-02 Lambda=-5.74439571D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.03185299 RMS(Int)= 0.00076874 Iteration 2 RMS(Cart)= 0.00083606 RMS(Int)= 0.00038926 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00038926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75557 -0.01049 0.00000 -0.04577 -0.04538 2.71019 R2 2.55276 -0.00246 0.00000 0.01257 0.01294 2.56570 R3 2.04841 -0.00938 0.00000 -0.00608 -0.00608 2.04234 R4 4.48452 -0.02810 0.00000 0.15294 0.15238 4.63690 R5 5.57256 -0.02449 0.00000 0.09674 0.09687 5.66943 R6 2.07708 -0.00835 0.00000 -0.01349 -0.01357 2.06352 R7 2.88336 -0.00020 0.00000 -0.00811 -0.00779 2.87558 R8 2.77463 -0.01087 0.00000 -0.03610 -0.03615 2.73848 R9 4.17719 -0.02943 0.00000 -0.02459 -0.02436 4.15282 R10 5.28915 -0.02608 0.00000 -0.07063 -0.07073 5.21842 R11 2.08614 -0.00896 0.00000 -0.01061 -0.01047 2.07566 R12 2.89715 -0.00032 0.00000 -0.00091 -0.00110 2.89605 R13 2.04845 -0.00938 0.00000 -0.00593 -0.00593 2.04252 R14 2.08768 -0.00353 0.00000 -0.01525 -0.01535 2.07233 R15 2.81948 -0.01209 0.00000 -0.05358 -0.05410 2.76538 R16 5.36902 -0.01710 0.00000 0.12336 0.12359 5.49261 R17 2.83153 -0.00599 0.00000 -0.01182 -0.01170 2.81983 R18 2.09505 -0.00378 0.00000 -0.01237 -0.01229 2.08276 R19 5.10812 -0.01864 0.00000 -0.03124 -0.03148 5.07663 R20 2.84540 -0.00583 0.00000 -0.00215 -0.00226 2.84314 R21 2.08456 -0.01408 0.00000 -0.01130 -0.01130 2.07327 R22 2.08432 -0.01403 0.00000 -0.01091 -0.01091 2.07342 R23 2.91354 0.01396 0.00000 0.01191 0.01208 2.92562 R24 2.08335 -0.01401 0.00000 -0.01176 -0.01176 2.07159 R25 2.08638 -0.01409 0.00000 -0.00994 -0.00994 2.07644 R26 2.64560 -0.00246 0.00000 0.00377 0.00382 2.64942 R27 2.27958 -0.02447 0.00000 -0.00813 -0.00813 2.27144 R28 2.63207 -0.00283 0.00000 -0.00578 -0.00587 2.62620 R29 2.27925 -0.02456 0.00000 -0.00827 -0.00827 2.27099 A1 2.01982 0.00447 0.00000 0.01237 0.01241 2.03223 A2 2.09307 -0.00016 0.00000 0.00231 0.00220 2.09527 A3 2.17002 -0.00430 0.00000 -0.01510 -0.01519 2.15484 A4 1.84052 -0.00931 0.00000 -0.04521 -0.04452 1.79600 A5 1.67873 -0.00685 0.00000 -0.03375 -0.03342 1.64530 A6 2.00690 -0.00191 0.00000 0.02147 0.01971 2.02662 A7 1.94786 0.00785 0.00000 0.03825 0.03617 1.98403 A8 1.85646 -0.00886 0.00000 -0.04866 -0.04801 1.80845 A9 1.60158 0.00467 0.00000 -0.00786 -0.00746 1.59412 A10 2.21385 -0.00843 0.00000 -0.05513 -0.05464 2.15921 A11 1.98407 0.00203 0.00000 0.02227 0.02075 2.00482 A12 1.88362 -0.00913 0.00000 -0.02016 -0.01948 1.86415 A13 1.70969 -0.00635 0.00000 -0.01469 -0.01416 1.69553 A14 1.97663 -0.00166 0.00000 0.00695 0.00687 1.98349 A15 1.92410 0.00797 0.00000 0.02446 0.02330 1.94740 A16 1.90218 -0.00885 0.00000 -0.02215 -0.02178 1.88040 A17 1.59512 0.00443 0.00000 -0.01300 -0.01301 1.58211 A18 2.28042 -0.00827 0.00000 -0.01655 -0.01631 2.26411 A19 1.95242 0.00217 0.00000 0.00766 0.00762 1.96004 A20 2.02410 0.00445 0.00000 0.01513 0.01476 2.03886 A21 2.16569 -0.00425 0.00000 -0.01734 -0.01722 2.14847 A22 2.09321 -0.00019 0.00000 0.00188 0.00200 2.09520 A23 1.78581 0.00406 0.00000 -0.01347 -0.01381 1.77200 A24 1.98218 -0.01113 0.00000 -0.02491 -0.02464 1.95754 A25 1.98782 0.00084 0.00000 0.02739 0.02688 2.01470 A26 1.70031 0.00031 0.00000 -0.02062 -0.02023 1.68008 A27 1.93195 -0.00092 0.00000 0.02130 0.02028 1.95223 A28 2.17083 0.00282 0.00000 -0.02490 -0.02505 2.14578 A29 1.84138 0.00466 0.00000 0.01223 0.01196 1.85334 A30 1.82121 -0.00910 0.00000 -0.01456 -0.01453 1.80668 A31 1.85564 0.00469 0.00000 0.02891 0.02868 1.88432 A32 1.94369 -0.01168 0.00000 -0.04724 -0.04729 1.89640 A33 1.96794 0.00074 0.00000 0.01725 0.01680 1.98473 A34 2.26231 0.00341 0.00000 0.02947 0.02932 2.29163 A35 1.83768 0.00465 0.00000 0.00878 0.00924 1.84692 A36 1.68231 -0.00006 0.00000 -0.03237 -0.03220 1.65010 A37 1.92733 -0.00090 0.00000 0.01858 0.01779 1.94511 A38 1.76721 -0.00938 0.00000 -0.04466 -0.04460 1.72261 A39 1.91333 0.00169 0.00000 0.00235 0.00258 1.91591 A40 1.88706 -0.00296 0.00000 -0.00680 -0.00672 1.88034 A41 1.93637 -0.00067 0.00000 0.00790 0.00732 1.94369 A42 1.87779 -0.00036 0.00000 -0.00069 -0.00078 1.87701 A43 1.93399 0.00315 0.00000 0.00325 0.00341 1.93739 A44 1.91378 -0.00101 0.00000 -0.00656 -0.00641 1.90737 A45 1.93038 -0.00058 0.00000 0.00555 0.00551 1.93588 A46 1.91660 0.00167 0.00000 0.00437 0.00423 1.92084 A47 1.88460 -0.00300 0.00000 -0.00910 -0.00898 1.87562 A48 1.93499 0.00315 0.00000 0.00369 0.00374 1.93873 A49 1.91701 -0.00105 0.00000 -0.00466 -0.00473 1.91228 A50 1.87886 -0.00036 0.00000 -0.00039 -0.00037 1.87849 A51 1.91178 -0.00949 0.00000 -0.01137 -0.01124 1.90054 A52 2.31410 -0.00902 0.00000 -0.00240 -0.00247 2.31163 A53 2.05727 0.01851 0.00000 0.01381 0.01374 2.07101 A54 1.91156 -0.00948 0.00000 -0.01094 -0.01117 1.90039 A55 2.30582 -0.00921 0.00000 -0.00863 -0.00852 2.29730 A56 2.06577 0.01869 0.00000 0.01962 0.01972 2.08549 A57 1.92227 0.00967 0.00000 0.00127 0.00116 1.92343 D1 -1.09732 0.00169 0.00000 0.00860 0.00842 -1.08890 D2 -1.42328 0.00021 0.00000 0.01207 0.01201 -1.41127 D3 -3.07882 -0.00144 0.00000 0.03373 0.03408 -3.04474 D4 0.91126 -0.01020 0.00000 -0.05578 -0.05662 0.85464 D5 2.02021 0.00193 0.00000 -0.01003 -0.01017 2.01004 D6 1.69425 0.00046 0.00000 -0.00656 -0.00658 1.68768 D7 0.03871 -0.00120 0.00000 0.01510 0.01549 0.05420 D8 -2.25439 -0.00996 0.00000 -0.07441 -0.07521 -2.32960 D9 0.01106 -0.00001 0.00000 0.00831 0.00805 0.01911 D10 3.13177 0.00035 0.00000 -0.01006 -0.00985 3.12192 D11 -3.10528 -0.00034 0.00000 0.02757 0.02705 -3.07823 D12 0.01542 0.00002 0.00000 0.00920 0.00915 0.02458 D13 0.98552 -0.00274 0.00000 -0.00712 -0.00660 0.97893 D14 2.96106 0.00030 0.00000 -0.01103 -0.01038 2.95068 D15 -1.08517 -0.00301 0.00000 -0.00585 -0.00666 -1.09182 D16 0.89037 0.00004 0.00000 -0.00975 -0.01044 0.87993 D17 -0.85875 0.01215 0.00000 0.05796 0.05871 -0.80004 D18 -2.99988 0.00743 0.00000 0.04663 0.04732 -2.95256 D19 1.23927 0.00866 0.00000 0.04988 0.05058 1.28986 D20 1.14000 0.00001 0.00000 -0.00417 -0.00409 1.13591 D21 -1.00114 -0.00471 0.00000 -0.01550 -0.01548 -1.01661 D22 -3.04516 -0.00348 0.00000 -0.01224 -0.01222 -3.05738 D23 1.16933 0.00321 0.00000 0.00243 0.00238 1.17171 D24 -0.97181 -0.00151 0.00000 -0.00889 -0.00901 -0.98082 D25 -3.01583 -0.00029 0.00000 -0.00564 -0.00575 -3.02158 D26 3.11976 0.00556 0.00000 -0.02976 -0.03015 3.08960 D27 0.97862 0.00084 0.00000 -0.04108 -0.04154 0.93708 D28 -1.06541 0.00207 0.00000 -0.03783 -0.03828 -1.10368 D29 1.15065 -0.00171 0.00000 0.01849 0.01879 1.16944 D30 -1.97098 -0.00199 0.00000 0.03630 0.03637 -1.93461 D31 1.49795 0.00014 0.00000 0.02778 0.02793 1.52589 D32 -1.62368 -0.00014 0.00000 0.04559 0.04551 -1.57817 D33 -3.12753 0.00191 0.00000 0.00817 0.00842 -3.11911 D34 0.03402 0.00163 0.00000 0.02597 0.02600 0.06002 D35 -0.92506 0.00992 0.00000 0.04338 0.04377 -0.88129 D36 2.23649 0.00963 0.00000 0.06118 0.06135 2.29784 D37 -1.00107 0.00293 0.00000 -0.00096 -0.00083 -1.00190 D38 -2.99390 0.00060 0.00000 -0.00408 -0.00339 -2.99729 D39 1.08856 0.00216 0.00000 0.00410 0.00392 1.09247 D40 -0.90427 -0.00017 0.00000 0.00098 0.00136 -0.90291 D41 3.02413 -0.00709 0.00000 -0.03069 -0.03087 2.99326 D42 -1.21671 -0.00827 0.00000 -0.03408 -0.03420 -1.25091 D43 0.88249 -0.01179 0.00000 -0.04169 -0.04195 0.84053 D44 0.95977 0.00468 0.00000 -0.00717 -0.00742 0.95235 D45 3.00212 0.00351 0.00000 -0.01057 -0.01075 2.99137 D46 -1.18187 -0.00002 0.00000 -0.01818 -0.01850 -1.20038 D47 0.91670 0.00125 0.00000 -0.02116 -0.02079 0.89591 D48 2.95905 0.00008 0.00000 -0.02455 -0.02412 2.93493 D49 -1.22494 -0.00344 0.00000 -0.03217 -0.03187 -1.25682 D50 -1.04303 -0.00142 0.00000 0.00342 0.00339 -1.03964 D51 0.99931 -0.00259 0.00000 0.00003 0.00006 0.99938 D52 3.09851 -0.00611 0.00000 -0.00758 -0.00769 3.09082 D53 0.00316 0.00018 0.00000 0.00270 0.00278 0.00594 D54 -2.11331 -0.00642 0.00000 0.00460 0.00473 -2.10859 D55 -0.01442 -0.00233 0.00000 0.00147 0.00155 -0.01287 D56 2.06732 -0.00874 0.00000 -0.03353 -0.03345 2.03387 D57 2.08651 0.00634 0.00000 -0.01999 -0.02023 2.06628 D58 -0.02996 -0.00026 0.00000 -0.01809 -0.01828 -0.04824 D59 2.06893 0.00383 0.00000 -0.02121 -0.02146 2.04747 D60 -2.13252 -0.00258 0.00000 -0.05621 -0.05646 -2.18897 D61 0.02160 0.00256 0.00000 0.00468 0.00480 0.02639 D62 -2.09488 -0.00405 0.00000 0.00658 0.00674 -2.08813 D63 0.00402 0.00004 0.00000 0.00345 0.00356 0.00758 D64 2.08576 -0.00637 0.00000 -0.03155 -0.03144 2.05432 D65 -2.07439 0.00891 0.00000 0.03140 0.03149 -2.04290 D66 2.09232 0.00231 0.00000 0.03330 0.03343 2.12576 D67 -2.09197 0.00640 0.00000 0.03018 0.03025 -2.06171 D68 -0.01023 -0.00001 0.00000 -0.00482 -0.00475 -0.01497 D69 -1.93817 -0.00159 0.00000 0.02596 0.02623 -1.91195 D70 1.21287 -0.00200 0.00000 0.02067 0.02090 1.23378 D71 2.16175 0.00418 0.00000 0.05901 0.05926 2.22101 D72 -0.97039 0.00377 0.00000 0.05372 0.05394 -0.91645 D73 0.00368 0.00072 0.00000 0.00538 0.00521 0.00888 D74 -3.12846 0.00031 0.00000 0.00009 -0.00012 -3.12858 D75 -2.30918 0.00009 0.00000 0.03679 0.03681 -2.27237 D76 0.84186 -0.00032 0.00000 0.03150 0.03148 0.87335 D77 2.01780 0.00165 0.00000 0.01888 0.01845 2.03625 D78 -1.13348 0.00226 0.00000 0.02592 0.02558 -1.10790 D79 0.01382 -0.00083 0.00000 0.00273 0.00272 0.01653 D80 -3.13747 -0.00022 0.00000 0.00978 0.00985 -3.12761 D81 -2.11525 -0.00405 0.00000 -0.03368 -0.03397 -2.14921 D82 1.01666 -0.00344 0.00000 -0.02664 -0.02683 0.98982 D83 2.40070 0.00020 0.00000 0.01558 0.01574 2.41644 D84 -0.75058 0.00082 0.00000 0.02263 0.02288 -0.72771 D85 -0.02037 -0.00005 0.00000 -0.01229 -0.01206 -0.03243 D86 2.11001 0.00383 0.00000 -0.00042 -0.00025 2.10977 D87 -2.09888 0.00468 0.00000 -0.00156 -0.00140 -2.10028 D88 -2.15001 -0.00392 0.00000 -0.02296 -0.02285 -2.17286 D89 -0.01963 -0.00004 0.00000 -0.01109 -0.01104 -0.03066 D90 2.05466 0.00081 0.00000 -0.01223 -0.01218 2.04248 D91 2.06288 -0.00478 0.00000 -0.01998 -0.01995 2.04293 D92 -2.08992 -0.00090 0.00000 -0.00811 -0.00814 -2.09806 D93 -0.01564 -0.00006 0.00000 -0.00925 -0.00928 -0.02492 D94 0.00515 -0.00122 0.00000 -0.00374 -0.00354 0.00161 D95 3.13887 -0.00103 0.00000 0.00059 0.00086 3.13974 D96 -0.01196 0.00129 0.00000 0.00071 0.00063 -0.01132 D97 3.13780 0.00092 0.00000 -0.00508 -0.00534 3.13246 Item Value Threshold Converged? Maximum Force 0.029431 0.000450 NO RMS Force 0.007681 0.000300 NO Maximum Displacement 0.178680 0.001800 NO RMS Displacement 0.031890 0.001200 NO Predicted change in Energy=-8.888447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002679 0.007675 0.018499 2 6 0 -0.099484 0.139853 1.443281 3 6 0 2.350461 -0.011085 0.444058 4 6 0 1.250946 -0.057409 -0.498772 5 1 0 -0.899123 -0.074716 -0.579529 6 1 0 1.448283 -0.175043 -1.554928 7 6 0 0.939782 -1.928512 2.257313 8 1 0 0.318309 -2.784386 1.967751 9 6 0 2.256301 -1.864147 1.621620 10 1 0 2.472734 -2.720668 0.962636 11 1 0 3.340106 -0.044736 -0.031274 12 1 0 -1.106815 0.097272 1.862638 13 6 0 2.211268 1.166596 1.414792 14 1 0 2.968654 1.088044 2.204652 15 1 0 2.412741 2.087766 0.853798 16 6 0 0.786667 1.235859 2.016909 17 1 0 0.816625 1.161379 3.110204 18 1 0 0.325725 2.200064 1.761544 19 6 0 1.186061 -1.893394 3.728617 20 6 0 3.250872 -1.770517 2.746635 21 8 0 2.566472 -1.801134 3.955764 22 8 0 0.447277 -1.932502 4.675963 23 8 0 4.449443 -1.683088 2.747325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434170 0.000000 3 C 2.391385 2.650181 0.000000 4 C 1.357712 2.373635 1.449140 0.000000 5 H 1.080758 2.185686 3.407576 2.151655 0.000000 6 H 2.148104 3.388805 2.199262 1.080854 2.543970 7 C 3.106339 2.453744 2.992396 3.345721 3.855620 8 H 3.420266 3.000133 3.760649 3.793409 3.913194 9 C 3.343158 3.097991 2.197580 2.961604 4.243091 10 H 3.803014 3.876842 2.761469 3.274359 4.555080 11 H 3.343566 3.746887 1.098394 2.140865 4.274639 12 H 2.151276 1.091965 3.738565 3.340541 2.457010 13 C 2.862568 2.528752 1.532524 2.466198 3.897782 14 H 3.843863 3.300337 2.165626 3.401629 4.905443 15 H 3.295263 3.233130 2.139378 2.789442 4.207041 16 C 2.474904 1.521691 2.544442 2.866487 3.361694 17 H 3.400137 2.159029 3.291756 3.833899 4.252746 18 H 2.820040 2.127572 3.274829 3.325845 3.486474 19 C 4.334991 3.318055 3.960713 4.609324 5.120128 20 C 4.603291 4.071012 3.034502 4.179367 5.582255 21 O 5.037299 4.145761 3.947533 4.961257 5.963200 22 O 5.065444 3.878640 5.022248 5.562350 5.734489 23 O 5.488767 5.071133 3.536433 4.838425 6.500921 6 7 8 9 10 6 H 0.000000 7 C 4.226867 0.000000 8 H 4.527116 1.096628 0.000000 9 C 3.687332 1.463376 2.173121 0.000000 10 H 3.723954 2.157230 2.378206 1.102148 0.000000 11 H 2.432590 3.814158 4.542360 2.686438 2.983421 12 H 4.275797 2.906566 3.216517 3.900744 4.643701 13 C 3.346846 3.450538 4.415803 3.038126 3.922197 14 H 4.247512 3.635754 4.698527 3.092379 4.036684 15 H 3.442738 4.502217 5.418985 4.028851 4.810039 16 C 3.896974 3.177182 4.047733 3.453421 4.428140 17 H 4.893718 3.207807 4.137944 3.666382 4.735508 18 H 4.230870 4.203332 4.988719 4.501613 5.427845 19 C 5.562135 1.492188 2.155808 2.363410 3.160785 20 C 4.929332 2.367602 3.199143 1.504526 2.165857 21 O 5.853396 2.355225 3.158040 2.355506 3.132594 22 O 6.550930 2.468289 2.841963 3.550529 4.302613 23 O 5.458071 3.552192 4.345901 2.471815 2.858157 11 12 13 14 15 11 H 0.000000 12 H 4.835511 0.000000 13 C 2.198341 3.514782 0.000000 14 H 2.533876 4.208093 1.097125 0.000000 15 H 2.488156 4.167385 1.097206 1.770111 0.000000 16 C 3.514972 2.214826 1.548171 2.195032 2.173175 17 H 4.206132 2.527522 2.195331 2.335943 2.914986 18 H 4.164110 2.546394 2.177974 2.901381 2.278651 19 C 4.711075 3.563974 3.970942 3.793294 5.061518 20 C 3.271554 4.822813 3.388394 2.923143 4.378544 21 O 4.424920 4.634454 3.923026 3.402277 4.976884 22 O 5.838682 3.801314 4.832320 4.646334 5.885113 23 O 3.411076 5.901216 3.860799 3.188479 4.685397 16 17 18 19 20 16 C 0.000000 17 H 1.096238 0.000000 18 H 1.098804 1.771647 0.000000 19 C 3.589107 3.138560 4.622333 0.000000 20 C 3.955137 3.828023 5.029156 2.289723 0.000000 21 O 4.018730 3.543081 5.083812 1.402014 1.389724 22 O 4.150213 3.487137 5.058332 1.201997 3.407153 23 O 4.740221 4.628179 5.749408 3.414209 1.201755 21 22 23 21 O 0.000000 22 O 2.242082 0.000000 23 O 2.240500 4.449628 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.531337 -0.699987 -0.787053 2 6 0 -1.572904 -1.354640 0.055371 3 6 0 -1.401190 1.286358 -0.082836 4 6 0 -2.454857 0.654063 -0.850947 5 1 0 -3.237249 -1.284674 -1.359649 6 1 0 -3.111397 1.253988 -1.465188 7 6 0 0.567093 -0.774477 -0.995666 8 1 0 0.625797 -1.248008 -1.983044 9 6 0 0.502672 0.687465 -1.002615 10 1 0 0.570380 1.129399 -2.010007 11 1 0 -1.401047 2.382434 -0.154157 12 1 0 -1.577594 -2.446316 0.030685 13 6 0 -1.391972 0.798070 1.369789 14 1 0 -0.498208 1.175025 1.882403 15 1 0 -2.267504 1.227802 1.872416 16 6 0 -1.465506 -0.746470 1.446104 17 1 0 -0.594492 -1.157295 1.969834 18 1 0 -2.362187 -1.044917 2.006696 19 6 0 1.732351 -1.135481 -0.136321 20 6 0 1.630089 1.151907 -0.121239 21 8 0 2.319725 0.041102 0.349770 22 8 0 2.212338 -2.191788 0.177725 23 8 0 1.988796 2.252150 0.202816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2292123 0.7135477 0.5726610 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 788.1191136475 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.541961919 A.U. after 15 cycles Convg = 0.5119D-08 -V/T = 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003736199 -0.007668867 0.007639360 2 6 -0.018353537 -0.015526954 0.004273618 3 6 0.019574085 -0.023192385 -0.009567060 4 6 0.002798561 -0.006395896 0.007916981 5 1 0.006755865 -0.005296977 0.002938217 6 1 -0.003035828 -0.005069675 0.006967418 7 6 0.001165484 0.012630290 -0.021156328 8 1 -0.003383549 0.023946933 -0.000685379 9 6 -0.016931421 0.014076791 -0.020276774 10 1 0.002014206 0.026421072 -0.002051246 11 1 -0.011839670 -0.005414392 0.011269756 12 1 0.013887776 -0.004426537 -0.001010905 13 6 0.014167886 -0.004802000 0.014995266 14 1 -0.007270272 0.002185730 -0.007166571 15 1 0.000323492 -0.010342849 0.003292974 16 6 0.001098963 -0.005928102 0.020602766 17 1 -0.000156099 0.002124130 -0.010079981 18 1 0.001499376 -0.010442439 0.002630496 19 6 -0.010600882 0.011295895 0.026469316 20 6 0.026657530 0.011625560 0.009230648 21 8 -0.008532543 0.004551443 -0.017850630 22 8 0.003783098 -0.002047043 -0.019178135 23 8 -0.017358719 -0.002303727 -0.009203806 ------------------------------------------------------------------- Cartesian Forces: Max 0.026657530 RMS 0.011884340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024825922 RMS 0.006240423 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03211 -0.00019 0.00000 0.00232 0.00548 Eigenvalues --- 0.00772 0.01155 0.01350 0.01475 0.01819 Eigenvalues --- 0.01976 0.02058 0.02146 0.02643 0.02652 Eigenvalues --- 0.03259 0.03485 0.03743 0.03994 0.03999 Eigenvalues --- 0.04290 0.04823 0.05662 0.06574 0.07024 Eigenvalues --- 0.07172 0.07469 0.07781 0.08437 0.08648 Eigenvalues --- 0.09309 0.11965 0.12010 0.12444 0.13019 Eigenvalues --- 0.14328 0.15406 0.16475 0.19553 0.22069 Eigenvalues --- 0.22760 0.22807 0.23773 0.23856 0.24637 Eigenvalues --- 0.25075 0.25755 0.25975 0.27735 0.29214 Eigenvalues --- 0.29271 0.29466 0.30232 0.30476 0.31117 Eigenvalues --- 0.31318 0.35375 0.35479 0.37434 0.41402 Eigenvalues --- 0.53655 0.85607 0.86943 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R5 R19 1 0.48399 0.41272 0.33777 0.31611 0.25292 R10 D8 D36 D60 D71 1 0.23990 -0.11093 0.10037 -0.09583 0.09052 RFO step: Lambda0=1.826694969D-02 Lambda=-4.98310234D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.03608753 RMS(Int)= 0.00083447 Iteration 2 RMS(Cart)= 0.00091959 RMS(Int)= 0.00039559 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00039559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71019 -0.00831 0.00000 -0.04342 -0.04302 2.66717 R2 2.56570 0.00040 0.00000 0.01734 0.01776 2.58347 R3 2.04234 -0.00683 0.00000 -0.00481 -0.00481 2.03753 R4 4.63690 -0.02319 0.00000 0.13580 0.13525 4.77215 R5 5.66943 -0.02088 0.00000 0.07594 0.07616 5.74559 R6 2.06352 -0.00595 0.00000 -0.01084 -0.01088 2.05263 R7 2.87558 0.00019 0.00000 -0.00619 -0.00593 2.86965 R8 2.73848 -0.00907 0.00000 -0.03591 -0.03591 2.70257 R9 4.15282 -0.02483 0.00000 -0.05139 -0.05119 4.10163 R10 5.21842 -0.02302 0.00000 -0.10349 -0.10355 5.11488 R11 2.07566 -0.00682 0.00000 -0.00940 -0.00929 2.06637 R12 2.89605 -0.00003 0.00000 -0.00073 -0.00094 2.89511 R13 2.04252 -0.00681 0.00000 -0.00455 -0.00455 2.03796 R14 2.07233 -0.00244 0.00000 -0.01435 -0.01450 2.05783 R15 2.76538 -0.00956 0.00000 -0.04900 -0.04945 2.71593 R16 5.49261 -0.01387 0.00000 0.11397 0.11411 5.60673 R17 2.81983 -0.00422 0.00000 -0.01142 -0.01127 2.80855 R18 2.08276 -0.00300 0.00000 -0.01231 -0.01226 2.07050 R19 5.07663 -0.01606 0.00000 -0.05926 -0.05948 5.01715 R20 2.84314 -0.00405 0.00000 -0.00026 -0.00039 2.84275 R21 2.07327 -0.01033 0.00000 -0.00883 -0.00883 2.06443 R22 2.07342 -0.01031 0.00000 -0.00868 -0.00868 2.06474 R23 2.92562 0.01054 0.00000 0.00926 0.00932 2.93494 R24 2.07159 -0.01020 0.00000 -0.00898 -0.00898 2.06261 R25 2.07644 -0.01040 0.00000 -0.00785 -0.00785 2.06859 R26 2.64942 -0.00168 0.00000 0.00501 0.00508 2.65450 R27 2.27144 -0.01737 0.00000 -0.00624 -0.00624 2.26521 R28 2.62620 -0.00212 0.00000 -0.00613 -0.00623 2.61997 R29 2.27099 -0.01749 0.00000 -0.00631 -0.00631 2.26468 A1 2.03223 0.00341 0.00000 0.01135 0.01131 2.04354 A2 2.09527 0.00000 0.00000 0.00224 0.00219 2.09746 A3 2.15484 -0.00341 0.00000 -0.01420 -0.01421 2.14062 A4 1.79600 -0.00762 0.00000 -0.04702 -0.04633 1.74966 A5 1.64530 -0.00575 0.00000 -0.03947 -0.03904 1.60626 A6 2.02662 -0.00142 0.00000 0.01969 0.01809 2.04471 A7 1.98403 0.00618 0.00000 0.03622 0.03401 2.01804 A8 1.80845 -0.00779 0.00000 -0.04872 -0.04801 1.76044 A9 1.59412 0.00369 0.00000 -0.00382 -0.00343 1.59069 A10 2.15921 -0.00729 0.00000 -0.05316 -0.05270 2.10651 A11 2.00482 0.00165 0.00000 0.01723 0.01560 2.02042 A12 1.86415 -0.00738 0.00000 -0.01748 -0.01691 1.84724 A13 1.69553 -0.00511 0.00000 -0.01102 -0.01052 1.68501 A14 1.98349 -0.00108 0.00000 0.00816 0.00814 1.99163 A15 1.94740 0.00644 0.00000 0.02319 0.02205 1.96946 A16 1.88040 -0.00779 0.00000 -0.02342 -0.02296 1.85744 A17 1.58211 0.00322 0.00000 -0.01896 -0.01897 1.56314 A18 2.26411 -0.00709 0.00000 -0.01542 -0.01514 2.24897 A19 1.96004 0.00198 0.00000 0.00739 0.00718 1.96723 A20 2.03886 0.00341 0.00000 0.01398 0.01358 2.05244 A21 2.14847 -0.00329 0.00000 -0.01576 -0.01560 2.13287 A22 2.09520 -0.00012 0.00000 0.00126 0.00141 2.09661 A23 1.77200 0.00328 0.00000 -0.01561 -0.01590 1.75610 A24 1.95754 -0.00958 0.00000 -0.02541 -0.02520 1.93234 A25 2.01470 0.00118 0.00000 0.02882 0.02812 2.04281 A26 1.68008 -0.00030 0.00000 -0.02189 -0.02144 1.65863 A27 1.95223 -0.00025 0.00000 0.02310 0.02192 1.97416 A28 2.14578 0.00245 0.00000 -0.02541 -0.02553 2.12025 A29 1.85334 0.00360 0.00000 0.01163 0.01127 1.86461 A30 1.80668 -0.00801 0.00000 -0.01858 -0.01854 1.78813 A31 1.88432 0.00402 0.00000 0.03151 0.03129 1.91561 A32 1.89640 -0.01016 0.00000 -0.04908 -0.04914 1.84726 A33 1.98473 0.00116 0.00000 0.01889 0.01835 2.00309 A34 2.29163 0.00318 0.00000 0.03489 0.03477 2.32641 A35 1.84692 0.00351 0.00000 0.00733 0.00781 1.85472 A36 1.65010 -0.00083 0.00000 -0.04048 -0.04025 1.60985 A37 1.94511 -0.00024 0.00000 0.02016 0.01929 1.96441 A38 1.72261 -0.00821 0.00000 -0.04486 -0.04470 1.67792 A39 1.91591 0.00142 0.00000 0.00272 0.00298 1.91889 A40 1.88034 -0.00247 0.00000 -0.00634 -0.00631 1.87403 A41 1.94369 -0.00030 0.00000 0.00695 0.00640 1.95009 A42 1.87701 -0.00027 0.00000 -0.00119 -0.00126 1.87574 A43 1.93739 0.00231 0.00000 0.00328 0.00341 1.94080 A44 1.90737 -0.00085 0.00000 -0.00609 -0.00592 1.90145 A45 1.93588 -0.00021 0.00000 0.00649 0.00644 1.94232 A46 1.92084 0.00136 0.00000 0.00400 0.00383 1.92466 A47 1.87562 -0.00244 0.00000 -0.00890 -0.00875 1.86688 A48 1.93873 0.00236 0.00000 0.00362 0.00368 1.94241 A49 1.91228 -0.00096 0.00000 -0.00490 -0.00497 1.90731 A50 1.87849 -0.00029 0.00000 -0.00104 -0.00103 1.87746 A51 1.90054 -0.00712 0.00000 -0.01011 -0.00995 1.89059 A52 2.31163 -0.00661 0.00000 -0.00079 -0.00087 2.31076 A53 2.07101 0.01373 0.00000 0.01091 0.01083 2.08184 A54 1.90039 -0.00704 0.00000 -0.00948 -0.00974 1.89065 A55 2.29730 -0.00694 0.00000 -0.00817 -0.00806 2.28924 A56 2.08549 0.01398 0.00000 0.01767 0.01778 2.10328 A57 1.92343 0.00705 0.00000 0.00039 0.00028 1.92371 D1 -1.08890 0.00123 0.00000 0.00727 0.00718 -1.08172 D2 -1.41127 -0.00014 0.00000 0.01038 0.01034 -1.40093 D3 -3.04474 -0.00127 0.00000 0.03215 0.03244 -3.01230 D4 0.85464 -0.00956 0.00000 -0.06090 -0.06173 0.79291 D5 2.01004 0.00116 0.00000 -0.00861 -0.00866 2.00138 D6 1.68768 -0.00021 0.00000 -0.00551 -0.00550 1.68218 D7 0.05420 -0.00134 0.00000 0.01626 0.01660 0.07080 D8 -2.32960 -0.00963 0.00000 -0.07679 -0.07756 -2.40717 D9 0.01911 0.00003 0.00000 0.00859 0.00838 0.02749 D10 3.12192 0.00004 0.00000 -0.00689 -0.00671 3.11521 D11 -3.07823 0.00000 0.00000 0.02460 0.02418 -3.05405 D12 0.02458 0.00001 0.00000 0.00912 0.00909 0.03367 D13 0.97893 -0.00195 0.00000 0.00183 0.00231 0.98124 D14 2.95068 0.00016 0.00000 -0.00307 -0.00246 2.94823 D15 -1.09182 -0.00264 0.00000 -0.00004 -0.00093 -1.09275 D16 0.87993 -0.00054 0.00000 -0.00494 -0.00570 0.87424 D17 -0.80004 0.01069 0.00000 0.06342 0.06412 -0.73592 D18 -2.95256 0.00688 0.00000 0.05156 0.05220 -2.90036 D19 1.28986 0.00788 0.00000 0.05571 0.05636 1.34621 D20 1.13591 0.00003 0.00000 -0.00361 -0.00367 1.13224 D21 -1.01661 -0.00378 0.00000 -0.01548 -0.01559 -1.03220 D22 -3.05738 -0.00278 0.00000 -0.01133 -0.01144 -3.06882 D23 1.17171 0.00261 0.00000 -0.00007 -0.00003 1.17167 D24 -0.98082 -0.00120 0.00000 -0.01193 -0.01195 -0.99277 D25 -3.02158 -0.00019 0.00000 -0.00778 -0.00779 -3.02938 D26 3.08960 0.00392 0.00000 -0.02937 -0.02967 3.05994 D27 0.93708 0.00011 0.00000 -0.04124 -0.04159 0.89550 D28 -1.10368 0.00111 0.00000 -0.03709 -0.03743 -1.14112 D29 1.16944 -0.00125 0.00000 0.01828 0.01860 1.18805 D30 -1.93461 -0.00118 0.00000 0.03367 0.03377 -1.90084 D31 1.52589 0.00056 0.00000 0.03169 0.03185 1.55774 D32 -1.57817 0.00063 0.00000 0.04708 0.04702 -1.53115 D33 -3.11911 0.00165 0.00000 0.00712 0.00737 -3.11174 D34 0.06002 0.00173 0.00000 0.02252 0.02254 0.08256 D35 -0.88129 0.00908 0.00000 0.04440 0.04472 -0.83657 D36 2.29784 0.00915 0.00000 0.05980 0.05989 2.35773 D37 -1.00190 0.00208 0.00000 0.00574 0.00588 -0.99602 D38 -2.99729 0.00106 0.00000 0.00581 0.00659 -2.99070 D39 1.09247 0.00150 0.00000 0.01104 0.01086 1.10334 D40 -0.90291 0.00048 0.00000 0.01111 0.01158 -0.89134 D41 2.99326 -0.00638 0.00000 -0.02933 -0.02950 2.96376 D42 -1.25091 -0.00733 0.00000 -0.03285 -0.03297 -1.28387 D43 0.84053 -0.01013 0.00000 -0.04022 -0.04046 0.80007 D44 0.95235 0.00368 0.00000 -0.00692 -0.00711 0.94524 D45 2.99137 0.00273 0.00000 -0.01044 -0.01058 2.98079 D46 -1.20038 -0.00007 0.00000 -0.01780 -0.01807 -1.21845 D47 0.89591 0.00082 0.00000 -0.02477 -0.02441 0.87151 D48 2.93493 -0.00014 0.00000 -0.02829 -0.02787 2.90706 D49 -1.25682 -0.00293 0.00000 -0.03565 -0.03536 -1.29218 D50 -1.03964 -0.00073 0.00000 0.00768 0.00767 -1.03197 D51 0.99938 -0.00168 0.00000 0.00416 0.00421 1.00358 D52 3.09082 -0.00448 0.00000 -0.00320 -0.00329 3.08753 D53 0.00594 0.00025 0.00000 -0.00451 -0.00443 0.00151 D54 -2.10859 -0.00493 0.00000 -0.00035 -0.00025 -2.10883 D55 -0.01287 -0.00161 0.00000 -0.00870 -0.00875 -0.02161 D56 2.03387 -0.00781 0.00000 -0.04249 -0.04248 1.99140 D57 2.06628 0.00479 0.00000 -0.03268 -0.03293 2.03335 D58 -0.04824 -0.00038 0.00000 -0.02852 -0.02875 -0.07699 D59 2.04747 0.00294 0.00000 -0.03687 -0.03725 2.01022 D60 -2.18897 -0.00326 0.00000 -0.07066 -0.07098 -2.25995 D61 0.02639 0.00198 0.00000 -0.00648 -0.00623 0.02016 D62 -2.08813 -0.00320 0.00000 -0.00232 -0.00205 -2.09018 D63 0.00758 0.00012 0.00000 -0.01067 -0.01055 -0.00296 D64 2.05432 -0.00608 0.00000 -0.04445 -0.04428 2.01005 D65 -2.04290 0.00807 0.00000 0.02598 0.02612 -2.01679 D66 2.12576 0.00290 0.00000 0.03015 0.03030 2.15606 D67 -2.06171 0.00621 0.00000 0.02180 0.02180 -2.03991 D68 -0.01497 0.00002 0.00000 -0.01199 -0.01193 -0.02690 D69 -1.91195 -0.00084 0.00000 0.03025 0.03049 -1.88146 D70 1.23378 -0.00126 0.00000 0.02610 0.02632 1.26010 D71 2.22101 0.00449 0.00000 0.06667 0.06692 2.28793 D72 -0.91645 0.00407 0.00000 0.06251 0.06275 -0.85370 D73 0.00888 0.00057 0.00000 0.00660 0.00642 0.01530 D74 -3.12858 0.00015 0.00000 0.00244 0.00226 -3.12632 D75 -2.27237 0.00034 0.00000 0.04109 0.04103 -2.23135 D76 0.87335 -0.00007 0.00000 0.03693 0.03686 0.91021 D77 2.03625 0.00086 0.00000 0.03045 0.03009 2.06634 D78 -1.10790 0.00164 0.00000 0.03967 0.03939 -1.06850 D79 0.01653 -0.00074 0.00000 0.01362 0.01358 0.03011 D80 -3.12761 0.00004 0.00000 0.02284 0.02288 -3.10473 D81 -2.14921 -0.00437 0.00000 -0.02684 -0.02718 -2.17639 D82 0.98982 -0.00358 0.00000 -0.01762 -0.01787 0.97195 D83 2.41644 0.00004 0.00000 0.03204 0.03227 2.44871 D84 -0.72771 0.00083 0.00000 0.04126 0.04157 -0.68613 D85 -0.03243 -0.00004 0.00000 -0.01536 -0.01507 -0.04750 D86 2.10977 0.00321 0.00000 -0.00312 -0.00292 2.10685 D87 -2.10028 0.00370 0.00000 -0.00528 -0.00509 -2.10536 D88 -2.17286 -0.00330 0.00000 -0.02610 -0.02596 -2.19881 D89 -0.03066 -0.00005 0.00000 -0.01386 -0.01380 -0.04447 D90 2.04248 0.00044 0.00000 -0.01602 -0.01597 2.02651 D91 2.04293 -0.00383 0.00000 -0.02282 -0.02275 2.02018 D92 -2.09806 -0.00058 0.00000 -0.01058 -0.01060 -2.10866 D93 -0.02492 -0.00009 0.00000 -0.01274 -0.01276 -0.03769 D94 0.00161 -0.00103 0.00000 0.00217 0.00240 0.00401 D95 3.13974 -0.00073 0.00000 0.00564 0.00590 -3.13755 D96 -0.01132 0.00112 0.00000 -0.00971 -0.00971 -0.02103 D97 3.13246 0.00048 0.00000 -0.01760 -0.01780 3.11466 Item Value Threshold Converged? Maximum Force 0.024826 0.000450 NO RMS Force 0.006240 0.000300 NO Maximum Displacement 0.242219 0.001800 NO RMS Displacement 0.036180 0.001200 NO Predicted change in Energy=-1.089283D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006133 0.006795 0.030222 2 6 0 -0.127765 0.184819 1.425060 3 6 0 2.349939 -0.029224 0.446545 4 6 0 1.259845 -0.085596 -0.477476 5 1 0 -0.887464 -0.105005 -0.580761 6 1 0 1.447822 -0.246023 -1.527223 7 6 0 0.947216 -1.947855 2.245623 8 1 0 0.307481 -2.778113 1.950261 9 6 0 2.233895 -1.856712 1.611816 10 1 0 2.474286 -2.687735 0.939444 11 1 0 3.336353 -0.078621 -0.022750 12 1 0 -1.127899 0.134662 1.845846 13 6 0 2.226011 1.128211 1.442585 14 1 0 2.975107 1.023340 2.230815 15 1 0 2.447410 2.050505 0.900222 16 6 0 0.794532 1.224261 2.037374 17 1 0 0.809299 1.123555 3.124103 18 1 0 0.370500 2.205656 1.802180 19 6 0 1.184225 -1.886854 3.711557 20 6 0 3.239442 -1.701695 2.719890 21 8 0 2.564388 -1.743504 3.930152 22 8 0 0.443648 -1.936779 4.652791 23 8 0 4.428491 -1.554912 2.691222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411404 0.000000 3 C 2.392844 2.672513 0.000000 4 C 1.367112 2.370281 1.430139 0.000000 5 H 1.078213 2.164361 3.397334 2.149879 0.000000 6 H 2.145586 3.374030 2.180958 1.078444 2.523734 7 C 3.104438 2.525313 2.980848 3.313761 3.840650 8 H 3.397148 3.040434 3.740212 3.748407 3.870332 9 C 3.315392 3.127326 2.170492 2.907020 4.197470 10 H 3.773547 3.906157 2.706675 3.202133 4.503652 11 H 3.343997 3.763731 1.093476 2.125725 4.260599 12 H 2.138036 1.086206 3.752367 3.338811 2.450239 13 C 2.869635 2.535854 1.532028 2.468488 3.912604 14 H 3.842365 3.313635 2.163873 3.392152 4.908928 15 H 3.309611 3.223006 2.130868 2.805581 4.238032 16 C 2.480312 1.518552 2.553675 2.873449 3.383886 17 H 3.388832 2.155472 3.297239 3.825755 4.256099 18 H 2.848978 2.115247 3.278813 3.352252 3.549652 19 C 4.307561 3.352792 3.933189 4.560509 5.088307 20 C 4.548297 4.071069 2.959133 4.093131 5.520422 21 O 4.988043 4.152301 3.888477 4.886478 5.911708 22 O 5.034673 3.904605 4.996521 5.514771 5.702396 23 O 5.402383 5.038779 3.418577 4.715914 6.408391 6 7 8 9 10 6 H 0.000000 7 C 4.169077 0.000000 8 H 4.450253 1.088957 0.000000 9 C 3.614664 1.437206 2.162082 0.000000 10 H 3.619397 2.141371 2.392690 1.095660 0.000000 11 H 2.420333 3.787813 4.511552 2.654963 2.911435 12 H 4.261086 2.966951 3.248919 3.914333 4.665107 13 C 3.363607 3.426714 4.381536 2.989727 3.856972 14 H 4.250498 3.597299 4.652525 3.037640 3.961129 15 H 3.487937 4.477452 5.384927 3.977223 4.738479 16 C 3.910866 3.182609 4.032841 3.427136 4.396674 17 H 4.890633 3.197547 4.105209 3.632971 4.697962 18 H 4.272736 4.216740 4.986367 4.473401 5.395878 19 C 5.496055 1.486222 2.159904 2.347686 3.160740 20 C 4.833927 2.353683 3.216737 1.504321 2.174333 21 O 5.768198 2.344065 3.175533 2.344509 3.137519 22 O 6.485337 2.459301 2.833735 3.529721 4.298415 23 O 5.328495 3.531605 4.362106 2.464234 2.858484 11 12 13 14 15 11 H 0.000000 12 H 4.844243 0.000000 13 C 2.199207 3.521146 0.000000 14 H 2.534438 4.215757 1.092451 0.000000 15 H 2.485010 4.165032 1.092612 1.761820 0.000000 16 C 3.521714 2.218028 1.553104 2.198339 2.169747 17 H 4.211166 2.522813 2.198772 2.344937 2.913467 18 H 4.164682 2.556584 2.175573 2.892330 2.269616 19 C 4.674014 3.593511 3.914609 3.724122 5.000204 20 C 3.188390 4.817657 3.266025 2.781166 4.244704 21 O 4.358119 4.637328 3.814346 3.272898 4.856816 22 O 5.803549 3.826169 4.782929 4.586563 5.830547 23 O 3.276865 5.868797 3.689059 2.995276 4.486802 16 17 18 19 20 16 C 0.000000 17 H 1.091485 0.000000 18 H 1.094648 1.763793 0.000000 19 C 3.554403 3.090022 4.588737 0.000000 20 C 3.873581 3.748469 4.933600 2.289455 0.000000 21 O 3.939876 3.456889 4.993723 1.404700 1.386427 22 O 4.117730 3.440383 5.029026 1.198695 3.407027 23 O 4.621361 4.523286 5.603530 3.417093 1.198418 21 22 23 21 O 0.000000 22 O 2.248799 0.000000 23 O 2.246195 4.457863 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513029 -0.733063 -0.749748 2 6 0 -1.599753 -1.377776 0.111839 3 6 0 -1.380809 1.276299 -0.112377 4 6 0 -2.416515 0.626620 -0.854353 5 1 0 -3.210415 -1.313250 -1.332482 6 1 0 -3.056379 1.199770 -1.506361 7 6 0 0.579715 -0.779741 -1.014873 8 1 0 0.605374 -1.284705 -1.979332 9 6 0 0.485040 0.654259 -1.030368 10 1 0 0.524042 1.106111 -2.027755 11 1 0 -1.373985 2.365007 -0.214159 12 1 0 -1.592080 -2.463919 0.103005 13 6 0 -1.318737 0.818314 1.348275 14 1 0 -0.410683 1.200453 1.820353 15 1 0 -2.170724 1.264656 1.866637 16 6 0 -1.407487 -0.727424 1.470543 17 1 0 -0.524680 -1.137270 1.964522 18 1 0 -2.278876 -0.992534 2.077710 19 6 0 1.733698 -1.125532 -0.144465 20 6 0 1.575945 1.158403 -0.125522 21 8 0 2.285649 0.067136 0.351593 22 8 0 2.222443 -2.173531 0.171280 23 8 0 1.874409 2.270587 0.206398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2253805 0.7330032 0.5857061 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 792.5497515157 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.552884829 A.U. after 15 cycles Convg = 0.6848D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002679579 -0.005592641 0.006346102 2 6 -0.014535332 -0.009561437 0.001453483 3 6 0.015066654 -0.017096652 -0.009307813 4 6 0.002751479 -0.003437946 0.006203711 5 1 0.004923802 -0.006099319 0.002437194 6 1 -0.002438500 -0.005805043 0.005329610 7 6 0.002414741 0.006577718 -0.014358269 8 1 -0.005103415 0.020946126 -0.001567646 9 6 -0.012183834 0.007442021 -0.016777802 10 1 0.002352961 0.023906258 -0.003779689 11 1 -0.008753450 -0.005135440 0.010188354 12 1 0.010350254 -0.003495402 0.000126498 13 6 0.009468938 -0.005799422 0.013147258 14 1 -0.005317455 0.001935476 -0.004969574 15 1 0.000607849 -0.007484475 0.002116113 16 6 0.002473507 -0.007667779 0.016115592 17 1 0.000296562 0.001757530 -0.007019798 18 1 0.000511094 -0.007486403 0.002109100 19 6 -0.008359399 0.011776665 0.018451835 20 6 0.018316212 0.010871334 0.006046005 21 8 -0.006347449 0.004798499 -0.012733476 22 8 0.002653056 -0.002664131 -0.013208645 23 8 -0.011827853 -0.002685538 -0.006348142 ------------------------------------------------------------------- Cartesian Forces: Max 0.023906258 RMS 0.009168629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019657758 RMS 0.004949208 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03523 -0.00003 0.00207 0.00236 0.00576 Eigenvalues --- 0.00772 0.01152 0.01346 0.01535 0.01823 Eigenvalues --- 0.01963 0.02018 0.02143 0.02629 0.02652 Eigenvalues --- 0.03251 0.03482 0.03735 0.03978 0.03998 Eigenvalues --- 0.04287 0.04810 0.05638 0.06518 0.06978 Eigenvalues --- 0.07132 0.07444 0.07778 0.08342 0.08603 Eigenvalues --- 0.09275 0.11916 0.11999 0.12429 0.12983 Eigenvalues --- 0.14270 0.15380 0.16467 0.19503 0.22059 Eigenvalues --- 0.22738 0.22777 0.23761 0.23839 0.24629 Eigenvalues --- 0.25041 0.25740 0.25944 0.27680 0.29188 Eigenvalues --- 0.29270 0.29463 0.30214 0.30475 0.31114 Eigenvalues --- 0.31313 0.35374 0.35478 0.37431 0.41342 Eigenvalues --- 0.53601 0.85607 0.86939 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R5 R19 1 0.48274 0.40313 0.34206 0.31133 0.23729 R10 D8 D36 D60 D71 1 0.22007 -0.11802 0.10528 -0.10421 0.09671 RFO step: Lambda0=9.726316749D-03 Lambda=-4.12157817D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.05388405 RMS(Int)= 0.00153456 Iteration 2 RMS(Cart)= 0.00172177 RMS(Int)= 0.00078630 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00078630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66717 -0.00556 0.00000 -0.05243 -0.05225 2.61492 R2 2.58347 0.00176 0.00000 0.02558 0.02608 2.60954 R3 2.03753 -0.00477 0.00000 -0.00601 -0.00601 2.03151 R4 4.77215 -0.01830 0.00000 0.07306 0.07272 4.84488 R5 5.74559 -0.01721 0.00000 -0.00985 -0.00949 5.73610 R6 2.05263 -0.00397 0.00000 -0.00911 -0.00874 2.04389 R7 2.86965 0.00049 0.00000 -0.00413 -0.00394 2.86571 R8 2.70257 -0.00671 0.00000 -0.05765 -0.05735 2.64523 R9 4.10163 -0.01966 0.00000 0.01734 0.01725 4.11889 R10 5.11488 -0.01948 0.00000 -0.07593 -0.07572 5.03915 R11 2.06637 -0.00504 0.00000 -0.01616 -0.01591 2.05046 R12 2.89511 0.00020 0.00000 -0.00625 -0.00616 2.88895 R13 2.03796 -0.00475 0.00000 -0.00564 -0.00564 2.03232 R14 2.05783 -0.00145 0.00000 -0.01702 -0.01704 2.04079 R15 2.71593 -0.00647 0.00000 -0.06654 -0.06688 2.64905 R16 5.60673 -0.01079 0.00000 0.06313 0.06256 5.66929 R17 2.80855 -0.00284 0.00000 -0.01241 -0.01219 2.79637 R18 2.07050 -0.00235 0.00000 -0.02259 -0.02246 2.04804 R19 5.01715 -0.01321 0.00000 -0.01689 -0.01722 4.99993 R20 2.84275 -0.00273 0.00000 -0.00619 -0.00611 2.83664 R21 2.06443 -0.00742 0.00000 -0.01254 -0.01254 2.05190 R22 2.06474 -0.00725 0.00000 -0.01014 -0.01014 2.05460 R23 2.93494 0.00767 0.00000 0.01133 0.01171 2.94666 R24 2.06261 -0.00715 0.00000 -0.01124 -0.01124 2.05137 R25 2.06859 -0.00736 0.00000 -0.01057 -0.01057 2.05802 R26 2.65450 -0.00101 0.00000 0.00222 0.00184 2.65634 R27 2.26521 -0.01190 0.00000 -0.00776 -0.00776 2.25744 R28 2.61997 -0.00144 0.00000 -0.00490 -0.00536 2.61461 R29 2.26468 -0.01191 0.00000 -0.00732 -0.00732 2.25736 A1 2.04354 0.00257 0.00000 0.01798 0.01721 2.06075 A2 2.09746 0.00012 0.00000 0.00404 0.00413 2.10158 A3 2.14062 -0.00270 0.00000 -0.02388 -0.02372 2.11690 A4 1.74966 -0.00605 0.00000 -0.05350 -0.05192 1.69775 A5 1.60626 -0.00469 0.00000 -0.04154 -0.04050 1.56576 A6 2.04471 -0.00090 0.00000 0.01889 0.01707 2.06178 A7 2.01804 0.00459 0.00000 0.04350 0.03971 2.05776 A8 1.76044 -0.00656 0.00000 -0.06121 -0.05995 1.70049 A9 1.59069 0.00273 0.00000 -0.01054 -0.00999 1.58070 A10 2.10651 -0.00600 0.00000 -0.06037 -0.05982 2.04669 A11 2.02042 0.00121 0.00000 0.01197 0.01002 2.03044 A12 1.84724 -0.00584 0.00000 -0.04297 -0.04146 1.80578 A13 1.68501 -0.00402 0.00000 -0.03034 -0.02920 1.65580 A14 1.99163 -0.00044 0.00000 0.02589 0.02402 2.01566 A15 1.96946 0.00508 0.00000 0.04378 0.04073 2.01018 A16 1.85744 -0.00665 0.00000 -0.05270 -0.05163 1.80581 A17 1.56314 0.00198 0.00000 -0.02883 -0.02818 1.53495 A18 2.24897 -0.00590 0.00000 -0.04753 -0.04713 2.20183 A19 1.96723 0.00175 0.00000 0.02175 0.01991 1.98714 A20 2.05244 0.00250 0.00000 0.01803 0.01736 2.06980 A21 2.13287 -0.00249 0.00000 -0.02243 -0.02241 2.11046 A22 2.09661 -0.00003 0.00000 0.00244 0.00238 2.09899 A23 1.75610 0.00255 0.00000 0.00476 0.00415 1.76025 A24 1.93234 -0.00809 0.00000 -0.06816 -0.06794 1.86440 A25 2.04281 0.00144 0.00000 0.04133 0.03952 2.08234 A26 1.65863 -0.00086 0.00000 -0.04550 -0.04431 1.61432 A27 1.97416 0.00027 0.00000 0.03719 0.03396 2.00811 A28 2.12025 0.00205 0.00000 -0.00126 -0.00167 2.11858 A29 1.86461 0.00269 0.00000 0.01495 0.01461 1.87923 A30 1.78813 -0.00693 0.00000 -0.05899 -0.05898 1.72916 A31 1.91561 0.00321 0.00000 0.01912 0.01850 1.93411 A32 1.84726 -0.00841 0.00000 -0.07024 -0.07008 1.77718 A33 2.00309 0.00166 0.00000 0.04492 0.04353 2.04662 A34 2.32641 0.00272 0.00000 0.01870 0.01813 2.34453 A35 1.85472 0.00237 0.00000 0.01018 0.01029 1.86502 A36 1.60985 -0.00154 0.00000 -0.05658 -0.05550 1.55435 A37 1.96441 0.00029 0.00000 0.03628 0.03324 1.99765 A38 1.67792 -0.00678 0.00000 -0.05954 -0.05917 1.61875 A39 1.91889 0.00116 0.00000 0.00537 0.00564 1.92452 A40 1.87403 -0.00207 0.00000 -0.01056 -0.01033 1.86370 A41 1.95009 0.00001 0.00000 0.00838 0.00739 1.95748 A42 1.87574 -0.00023 0.00000 -0.00343 -0.00356 1.87219 A43 1.94080 0.00161 0.00000 0.00493 0.00519 1.94599 A44 1.90145 -0.00064 0.00000 -0.00587 -0.00563 1.89582 A45 1.94232 0.00010 0.00000 0.01150 0.01060 1.95292 A46 1.92466 0.00103 0.00000 0.00455 0.00466 1.92932 A47 1.86688 -0.00189 0.00000 -0.01067 -0.01034 1.85653 A48 1.94241 0.00173 0.00000 0.00508 0.00534 1.94775 A49 1.90731 -0.00090 0.00000 -0.00824 -0.00806 1.89925 A50 1.87746 -0.00025 0.00000 -0.00358 -0.00370 1.87376 A51 1.89059 -0.00517 0.00000 -0.01295 -0.01257 1.87801 A52 2.31076 -0.00461 0.00000 -0.00356 -0.00376 2.30700 A53 2.08184 0.00978 0.00000 0.01651 0.01631 2.09814 A54 1.89065 -0.00493 0.00000 -0.01080 -0.01068 1.87997 A55 2.28924 -0.00509 0.00000 -0.00983 -0.00997 2.27927 A56 2.10328 0.01001 0.00000 0.02052 0.02035 2.12363 A57 1.92371 0.00506 0.00000 -0.00115 -0.00149 1.92222 D1 -1.08172 0.00073 0.00000 -0.00780 -0.00810 -1.08983 D2 -1.40093 -0.00055 0.00000 -0.01429 -0.01395 -1.41488 D3 -3.01230 -0.00116 0.00000 0.01788 0.01809 -2.99421 D4 0.79291 -0.00871 0.00000 -0.09394 -0.09514 0.69778 D5 2.00138 0.00037 0.00000 -0.04354 -0.04377 1.95761 D6 1.68218 -0.00091 0.00000 -0.05004 -0.04962 1.63255 D7 0.07080 -0.00152 0.00000 -0.01786 -0.01758 0.05322 D8 -2.40717 -0.00906 0.00000 -0.12968 -0.13081 -2.53797 D9 0.02749 0.00006 0.00000 0.00701 0.00697 0.03446 D10 3.11521 -0.00034 0.00000 -0.03475 -0.03404 3.08117 D11 -3.05405 0.00032 0.00000 0.04265 0.04195 -3.01210 D12 0.03367 -0.00008 0.00000 0.00089 0.00093 0.03460 D13 0.98124 -0.00133 0.00000 -0.00215 -0.00164 0.97960 D14 2.94823 0.00003 0.00000 -0.00758 -0.00707 2.94115 D15 -1.09275 -0.00224 0.00000 -0.01232 -0.01327 -1.10602 D16 0.87424 -0.00089 0.00000 -0.01776 -0.01870 0.85553 D17 -0.73592 0.00924 0.00000 0.09003 0.09105 -0.64487 D18 -2.90036 0.00621 0.00000 0.07207 0.07303 -2.82734 D19 1.34621 0.00704 0.00000 0.07997 0.08083 1.42705 D20 1.13224 0.00013 0.00000 0.00867 0.00888 1.14112 D21 -1.03220 -0.00290 0.00000 -0.00929 -0.00914 -1.04135 D22 -3.06882 -0.00208 0.00000 -0.00139 -0.00134 -3.07015 D23 1.17167 0.00221 0.00000 0.02473 0.02401 1.19568 D24 -0.99277 -0.00082 0.00000 0.00677 0.00598 -0.98679 D25 -3.02938 0.00000 0.00000 0.01467 0.01379 -3.01559 D26 3.05994 0.00264 0.00000 -0.02265 -0.02260 3.03733 D27 0.89550 -0.00039 0.00000 -0.04061 -0.04063 0.85487 D28 -1.14112 0.00043 0.00000 -0.03271 -0.03282 -1.17394 D29 1.18805 -0.00083 0.00000 0.01028 0.01091 1.19896 D30 -1.90084 -0.00036 0.00000 0.05195 0.05245 -1.84838 D31 1.55774 0.00086 0.00000 0.02223 0.02204 1.57978 D32 -1.53115 0.00134 0.00000 0.06391 0.06358 -1.46757 D33 -3.11174 0.00117 0.00000 -0.01985 -0.02009 -3.13183 D34 0.08256 0.00164 0.00000 0.02182 0.02145 0.10401 D35 -0.83657 0.00807 0.00000 0.07698 0.07807 -0.75849 D36 2.35773 0.00854 0.00000 0.11865 0.11961 2.47735 D37 -0.99602 0.00133 0.00000 0.00255 0.00221 -0.99381 D38 -2.99070 0.00144 0.00000 0.01833 0.01831 -2.97238 D39 1.10334 0.00091 0.00000 0.00500 0.00545 1.10879 D40 -0.89134 0.00103 0.00000 0.02078 0.02155 -0.86978 D41 2.96376 -0.00561 0.00000 -0.05999 -0.06078 2.90298 D42 -1.28387 -0.00644 0.00000 -0.06716 -0.06785 -1.35172 D43 0.80007 -0.00853 0.00000 -0.07615 -0.07700 0.72307 D44 0.94524 0.00279 0.00000 0.00080 0.00030 0.94554 D45 2.98079 0.00197 0.00000 -0.00637 -0.00676 2.97403 D46 -1.21845 -0.00012 0.00000 -0.01536 -0.01592 -1.23436 D47 0.87151 0.00045 0.00000 -0.01774 -0.01692 0.85459 D48 2.90706 -0.00038 0.00000 -0.02490 -0.02399 2.88307 D49 -1.29218 -0.00246 0.00000 -0.03389 -0.03314 -1.32532 D50 -1.03197 0.00005 0.00000 0.03732 0.03760 -0.99437 D51 1.00358 -0.00077 0.00000 0.03015 0.03053 1.03411 D52 3.08753 -0.00286 0.00000 0.02116 0.02138 3.10891 D53 0.00151 0.00025 0.00000 0.00181 0.00190 0.00341 D54 -2.10883 -0.00345 0.00000 0.01978 0.02027 -2.08857 D55 -0.02161 -0.00100 0.00000 0.00176 0.00173 -0.01989 D56 1.99140 -0.00678 0.00000 -0.06558 -0.06572 1.92568 D57 2.03335 0.00327 0.00000 -0.02673 -0.02728 2.00607 D58 -0.07699 -0.00043 0.00000 -0.00876 -0.00892 -0.08591 D59 2.01022 0.00202 0.00000 -0.02677 -0.02746 1.98277 D60 -2.25995 -0.00376 0.00000 -0.09412 -0.09491 -2.35486 D61 0.02016 0.00144 0.00000 0.00237 0.00258 0.02274 D62 -2.09018 -0.00226 0.00000 0.02035 0.02094 -2.06924 D63 -0.00296 0.00020 0.00000 0.00233 0.00240 -0.00056 D64 2.01005 -0.00559 0.00000 -0.06502 -0.06505 1.94500 D65 -2.01679 0.00714 0.00000 0.06967 0.07000 -1.94678 D66 2.15606 0.00344 0.00000 0.08764 0.08837 2.24442 D67 -2.03991 0.00589 0.00000 0.06963 0.06983 -1.97008 D68 -0.02690 0.00011 0.00000 0.00228 0.00238 -0.02452 D69 -1.88146 -0.00030 0.00000 0.02154 0.02219 -1.85927 D70 1.26010 -0.00065 0.00000 0.01400 0.01446 1.27456 D71 2.28793 0.00470 0.00000 0.09916 0.10021 2.38814 D72 -0.85370 0.00434 0.00000 0.09162 0.09248 -0.76122 D73 0.01530 0.00039 0.00000 0.00406 0.00386 0.01917 D74 -3.12632 0.00003 0.00000 -0.00347 -0.00386 -3.13018 D75 -2.23135 0.00049 0.00000 0.03101 0.03071 -2.20064 D76 0.91021 0.00014 0.00000 0.02347 0.02298 0.93319 D77 2.06634 0.00005 0.00000 -0.01473 -0.01495 2.05139 D78 -1.06850 0.00108 0.00000 0.00594 0.00573 -1.06278 D79 0.03011 -0.00076 0.00000 -0.00831 -0.00825 0.02186 D80 -3.10473 0.00027 0.00000 0.01236 0.01242 -3.09231 D81 -2.17639 -0.00480 0.00000 -0.09721 -0.09821 -2.27460 D82 0.97195 -0.00377 0.00000 -0.07654 -0.07754 0.89441 D83 2.44871 -0.00027 0.00000 -0.01526 -0.01466 2.43405 D84 -0.68613 0.00076 0.00000 0.00542 0.00601 -0.68012 D85 -0.04750 0.00000 0.00000 -0.00417 -0.00407 -0.05157 D86 2.10685 0.00266 0.00000 0.01374 0.01381 2.12066 D87 -2.10536 0.00283 0.00000 0.00719 0.00737 -2.09799 D88 -2.19881 -0.00268 0.00000 -0.02082 -0.02077 -2.21959 D89 -0.04447 -0.00002 0.00000 -0.00291 -0.00289 -0.04736 D90 2.02651 0.00015 0.00000 -0.00946 -0.00933 2.01718 D91 2.02018 -0.00296 0.00000 -0.01589 -0.01598 2.00420 D92 -2.10866 -0.00030 0.00000 0.00201 0.00191 -2.10675 D93 -0.03769 -0.00012 0.00000 -0.00453 -0.00453 -0.04221 D94 0.00401 -0.00084 0.00000 -0.00942 -0.00916 -0.00515 D95 -3.13755 -0.00054 0.00000 -0.00304 -0.00253 -3.14009 D96 -0.02103 0.00101 0.00000 0.01137 0.01112 -0.00991 D97 3.11466 0.00005 0.00000 -0.00682 -0.00745 3.10721 Item Value Threshold Converged? Maximum Force 0.019658 0.000450 NO RMS Force 0.004949 0.000300 NO Maximum Displacement 0.242083 0.001800 NO RMS Displacement 0.054170 0.001200 NO Predicted change in Energy=-1.674502D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003383 -0.010000 0.053941 2 6 0 -0.148696 0.210810 1.412213 3 6 0 2.357747 -0.023923 0.429819 4 6 0 1.276467 -0.109139 -0.455049 5 1 0 -0.865211 -0.186343 -0.563995 6 1 0 1.442304 -0.335102 -1.493341 7 6 0 0.957401 -1.958719 2.213931 8 1 0 0.282008 -2.749977 1.924052 9 6 0 2.209457 -1.862597 1.590868 10 1 0 2.478350 -2.647182 0.893233 11 1 0 3.340142 -0.098591 -0.024791 12 1 0 -1.142274 0.150386 1.835263 13 6 0 2.247704 1.074666 1.487233 14 1 0 2.989241 0.922990 2.265768 15 1 0 2.487096 2.012384 0.991773 16 6 0 0.809339 1.177945 2.080416 17 1 0 0.809302 1.032044 3.156103 18 1 0 0.420882 2.177007 1.888011 19 6 0 1.169116 -1.818155 3.671719 20 6 0 3.218520 -1.623316 2.676130 21 8 0 2.543793 -1.615400 3.884022 22 8 0 0.414949 -1.842448 4.597831 23 8 0 4.396376 -1.434166 2.614346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383755 0.000000 3 C 2.390903 2.702306 0.000000 4 C 1.380912 2.370680 1.399793 0.000000 5 H 1.075030 2.139281 3.376612 2.145837 0.000000 6 H 2.142378 3.357312 2.152537 1.075459 2.492075 7 C 3.063686 2.563798 2.981185 3.262852 3.765648 8 H 3.329600 3.035414 3.738020 3.690948 3.752161 9 C 3.269697 3.145126 2.179620 2.851466 4.111793 10 H 3.717276 3.916482 2.666606 3.115132 4.399846 11 H 3.345625 3.785855 1.085055 2.108077 4.240689 12 H 2.120355 1.081582 3.775686 3.341137 2.438563 13 C 2.880663 2.548452 1.528768 2.473288 3.935470 14 H 3.836463 3.329025 2.160124 3.376644 4.908664 15 H 3.342463 3.220224 2.116381 2.838974 4.300323 16 C 2.485626 1.516469 2.562523 2.881558 3.414427 17 H 3.371902 2.152519 3.308379 3.815882 4.257651 18 H 2.885622 2.101603 3.274425 3.383551 3.640300 19 C 4.210998 3.310392 3.891276 4.467939 4.974191 20 C 4.456381 4.037283 2.888754 3.983540 5.407418 21 O 4.871852 4.085876 3.807746 4.764711 5.783457 22 O 4.917296 3.831674 4.945080 5.410930 5.570094 23 O 5.286001 4.980838 3.304081 4.572823 6.272417 6 7 8 9 10 6 H 0.000000 7 C 4.076166 0.000000 8 H 4.342405 1.079942 0.000000 9 C 3.526203 1.401817 2.147909 0.000000 10 H 3.480638 2.128734 2.428389 1.083777 0.000000 11 H 2.411300 3.761570 4.492217 2.645849 2.842669 12 H 4.242092 3.000058 3.232424 3.917388 4.671480 13 C 3.394103 3.375559 4.322345 2.939339 3.776001 14 H 4.255198 3.526374 4.575649 2.970362 3.858885 15 H 3.574643 4.427561 5.330257 3.930837 4.660616 16 C 3.932136 3.142994 3.966244 3.383028 4.338962 17 H 4.887444 3.139153 4.012439 3.576218 4.630659 18 H 4.334459 4.183098 4.929072 4.427831 5.338123 19 C 5.380699 1.479773 2.170160 2.326849 3.181409 20 C 4.711574 2.332120 3.233897 1.501086 2.185149 21 O 5.636353 2.328887 3.200691 2.330546 3.164439 22 O 6.358453 2.447601 2.826725 3.501784 4.316163 23 O 5.177604 3.501719 4.374459 2.452280 2.848238 11 12 13 14 15 11 H 0.000000 12 H 4.859408 0.000000 13 C 2.203672 3.530916 0.000000 14 H 2.532473 4.225123 1.085817 0.000000 15 H 2.493453 4.165434 1.087246 1.749855 0.000000 16 C 3.530779 2.219183 1.559303 2.202573 2.167095 17 H 4.219191 2.516066 2.203621 2.357270 2.908674 18 H 4.166442 2.559967 2.170958 2.883007 2.258226 19 C 4.618922 3.548274 3.782030 3.578189 4.857182 20 C 3.103957 4.782218 3.104041 2.589333 4.073127 21 O 4.267751 4.571926 3.615068 3.043122 4.639950 22 O 5.741639 3.745412 4.641591 4.439949 5.670730 23 O 3.140769 5.813297 3.490188 2.767259 4.261080 16 17 18 19 20 16 C 0.000000 17 H 1.085536 0.000000 18 H 1.089056 1.752104 0.000000 19 C 3.411495 2.918726 4.438783 0.000000 20 C 3.742471 3.617408 4.784388 2.286748 0.000000 21 O 3.750213 3.247658 4.782589 1.405674 1.383590 22 O 3.951669 3.239876 4.847595 1.194588 3.406019 23 O 4.469344 4.386661 5.419658 3.417703 1.194545 21 22 23 21 O 0.000000 22 O 2.256779 0.000000 23 O 2.253217 4.466841 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.472917 -0.745347 -0.703365 2 6 0 -1.597252 -1.394504 0.149032 3 6 0 -1.370143 1.287110 -0.095558 4 6 0 -2.373804 0.627505 -0.814591 5 1 0 -3.147122 -1.308487 -1.323050 6 1 0 -2.993592 1.172240 -1.504328 7 6 0 0.569264 -0.758718 -1.065481 8 1 0 0.543273 -1.297660 -2.000970 9 6 0 0.465650 0.639226 -1.075790 10 1 0 0.444881 1.128376 -2.042678 11 1 0 -1.343993 2.365544 -0.212347 12 1 0 -1.578496 -2.475821 0.134117 13 6 0 -1.188114 0.816935 1.347678 14 1 0 -0.254229 1.195861 1.751750 15 1 0 -1.994102 1.261178 1.926588 16 6 0 -1.278837 -0.734376 1.476632 17 1 0 -0.372747 -1.153574 1.902850 18 1 0 -2.099276 -0.983703 2.148019 19 6 0 1.686725 -1.119704 -0.165094 20 6 0 1.515521 1.160466 -0.138059 21 8 0 2.209807 0.073493 0.362718 22 8 0 2.154586 -2.172600 0.150431 23 8 0 1.767963 2.277169 0.202803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2184196 0.7730353 0.6112680 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 800.8037679720 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.569855139 A.U. after 15 cycles Convg = 0.7067D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000966848 -0.003546811 0.005610225 2 6 -0.011204685 -0.002812807 -0.000795298 3 6 0.008743190 -0.003785726 -0.010719292 4 6 0.004637564 -0.001833183 0.002447001 5 1 0.002537446 -0.005982640 0.001872752 6 1 -0.001223535 -0.005805358 0.003248367 7 6 0.003809184 -0.003275075 -0.006798373 8 1 -0.007196982 0.017727812 -0.002934855 9 6 -0.006700591 -0.003793626 -0.006733287 10 1 0.002456951 0.019228247 -0.006953431 11 1 -0.003882348 -0.004942997 0.008116230 12 1 0.007028750 -0.002402606 0.000918215 13 6 0.003399536 -0.006699386 0.010091008 14 1 -0.002727699 0.001935358 -0.002030835 15 1 0.000931275 -0.003716878 0.000660859 16 6 0.003762685 -0.008608469 0.009539413 17 1 0.000820651 0.000979238 -0.002914302 18 1 -0.000389329 -0.003448042 0.001572578 19 6 -0.005867941 0.012853206 0.009706015 20 6 0.009521491 0.010291855 0.001618060 21 8 -0.003921186 0.004219385 -0.006719344 22 8 0.001394218 -0.003266839 -0.006087503 23 8 -0.004961795 -0.003314657 -0.002714202 ------------------------------------------------------------------- Cartesian Forces: Max 0.019228247 RMS 0.006255428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012958784 RMS 0.003255000 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04002 -0.00003 0.00127 0.00230 0.00638 Eigenvalues --- 0.00769 0.01153 0.01349 0.01741 0.01828 Eigenvalues --- 0.01952 0.02077 0.02148 0.02597 0.02661 Eigenvalues --- 0.03235 0.03491 0.03720 0.03904 0.03997 Eigenvalues --- 0.04312 0.04788 0.05614 0.06397 0.06888 Eigenvalues --- 0.07049 0.07382 0.07772 0.08194 0.08524 Eigenvalues --- 0.09212 0.11814 0.11977 0.12388 0.12882 Eigenvalues --- 0.14151 0.15318 0.16446 0.19401 0.22027 Eigenvalues --- 0.22694 0.22717 0.23737 0.23797 0.24603 Eigenvalues --- 0.24970 0.25712 0.25891 0.27576 0.29150 Eigenvalues --- 0.29269 0.29458 0.30185 0.30474 0.31109 Eigenvalues --- 0.31307 0.35374 0.35476 0.37419 0.41251 Eigenvalues --- 0.53498 0.85606 0.86932 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R5 R19 1 0.45238 0.42300 0.31615 0.26856 0.24736 R10 D8 D36 D60 D81 1 0.22095 -0.12347 0.11534 -0.11375 -0.11114 RFO step: Lambda0=1.134229011D-03 Lambda=-2.86840955D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.05577527 RMS(Int)= 0.00116423 Iteration 2 RMS(Cart)= 0.00123819 RMS(Int)= 0.00060777 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00060776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61492 -0.00261 0.00000 -0.02652 -0.02663 2.58828 R2 2.60954 0.00561 0.00000 0.02484 0.02505 2.63459 R3 2.03151 -0.00213 0.00000 -0.00275 -0.00275 2.02876 R4 4.84488 -0.01093 0.00000 -0.06198 -0.06188 4.78300 R5 5.73610 -0.01245 0.00000 -0.13821 -0.13792 5.59818 R6 2.04389 -0.00277 0.00000 -0.00541 -0.00527 2.03862 R7 2.86571 0.00100 0.00000 0.00031 0.00015 2.86586 R8 2.64523 -0.00352 0.00000 -0.03695 -0.03665 2.60858 R9 4.11889 -0.01067 0.00000 -0.00845 -0.00881 4.11007 R10 5.03915 -0.01296 0.00000 -0.10151 -0.10122 4.93793 R11 2.05046 -0.00258 0.00000 -0.00998 -0.00993 2.04052 R12 2.88895 0.00106 0.00000 -0.00422 -0.00408 2.88487 R13 2.03232 -0.00211 0.00000 -0.00272 -0.00272 2.02960 R14 2.04079 -0.00039 0.00000 -0.01080 -0.01085 2.02995 R15 2.64905 -0.00190 0.00000 -0.03602 -0.03570 2.61335 R16 5.66929 -0.00683 0.00000 -0.04871 -0.04916 5.62013 R17 2.79637 -0.00027 0.00000 -0.00192 -0.00182 2.79455 R18 2.04804 -0.00098 0.00000 -0.01668 -0.01660 2.03144 R19 4.99993 -0.00787 0.00000 -0.03919 -0.03927 4.96066 R20 2.83664 -0.00060 0.00000 -0.00489 -0.00468 2.83196 R21 2.05190 -0.00359 0.00000 -0.00738 -0.00738 2.04452 R22 2.05460 -0.00330 0.00000 -0.00429 -0.00429 2.05031 R23 2.94666 0.00411 0.00000 0.00285 0.00282 2.94948 R24 2.05137 -0.00302 0.00000 -0.00423 -0.00423 2.04714 R25 2.05802 -0.00330 0.00000 -0.00489 -0.00489 2.05313 R26 2.65634 -0.00037 0.00000 -0.00275 -0.00320 2.65314 R27 2.25744 -0.00553 0.00000 -0.00477 -0.00477 2.25268 R28 2.61461 -0.00013 0.00000 0.00004 -0.00034 2.61426 R29 2.25736 -0.00528 0.00000 -0.00414 -0.00414 2.25322 A1 2.06075 0.00139 0.00000 0.01330 0.01259 2.07334 A2 2.10158 -0.00016 0.00000 0.00011 0.00027 2.10186 A3 2.11690 -0.00127 0.00000 -0.01582 -0.01563 2.10127 A4 1.69775 -0.00405 0.00000 -0.04052 -0.03973 1.65802 A5 1.56576 -0.00332 0.00000 -0.03374 -0.03340 1.53236 A6 2.06178 -0.00009 0.00000 0.01387 0.01347 2.07525 A7 2.05776 0.00270 0.00000 0.02539 0.02348 2.08123 A8 1.70049 -0.00453 0.00000 -0.03653 -0.03588 1.66461 A9 1.58070 0.00138 0.00000 -0.00703 -0.00665 1.57405 A10 2.04669 -0.00388 0.00000 -0.02731 -0.02696 2.01973 A11 2.03044 0.00048 0.00000 -0.00141 -0.00205 2.02839 A12 1.80578 -0.00404 0.00000 -0.04615 -0.04536 1.76042 A13 1.65580 -0.00306 0.00000 -0.03708 -0.03641 1.61939 A14 2.01566 0.00051 0.00000 0.02803 0.02618 2.04184 A15 2.01018 0.00336 0.00000 0.03484 0.03274 2.04292 A16 1.80581 -0.00478 0.00000 -0.04267 -0.04194 1.76388 A17 1.53495 0.00032 0.00000 -0.02850 -0.02770 1.50725 A18 2.20183 -0.00399 0.00000 -0.03450 -0.03435 2.16748 A19 1.98714 0.00112 0.00000 0.01463 0.01256 1.99970 A20 2.06980 0.00089 0.00000 0.00871 0.00836 2.07817 A21 2.11046 -0.00088 0.00000 -0.01196 -0.01204 2.09842 A22 2.09899 -0.00006 0.00000 0.00027 0.00016 2.09915 A23 1.76025 0.00190 0.00000 0.01912 0.01883 1.77908 A24 1.86440 -0.00600 0.00000 -0.07589 -0.07588 1.78852 A25 2.08234 0.00188 0.00000 0.03798 0.03604 2.11838 A26 1.61432 -0.00182 0.00000 -0.05054 -0.04952 1.56480 A27 2.00811 0.00093 0.00000 0.03465 0.03163 2.03974 A28 2.11858 0.00157 0.00000 0.02084 0.02064 2.13922 A29 1.87923 0.00128 0.00000 0.00721 0.00713 1.88635 A30 1.72916 -0.00532 0.00000 -0.07136 -0.07125 1.65791 A31 1.93411 0.00176 0.00000 0.00455 0.00434 1.93845 A32 1.77718 -0.00560 0.00000 -0.05792 -0.05789 1.71929 A33 2.04662 0.00234 0.00000 0.04921 0.04777 2.09439 A34 2.34453 0.00168 0.00000 0.00755 0.00730 2.35183 A35 1.86502 0.00116 0.00000 0.00718 0.00671 1.87172 A36 1.55435 -0.00243 0.00000 -0.05758 -0.05644 1.49791 A37 1.99765 0.00076 0.00000 0.03129 0.02809 2.02573 A38 1.61875 -0.00473 0.00000 -0.05022 -0.05002 1.56873 A39 1.92452 0.00106 0.00000 0.00801 0.00799 1.93251 A40 1.86370 -0.00155 0.00000 -0.00937 -0.00917 1.85453 A41 1.95748 0.00047 0.00000 0.00639 0.00604 1.96352 A42 1.87219 -0.00027 0.00000 -0.00646 -0.00649 1.86570 A43 1.94599 0.00037 0.00000 0.00057 0.00070 1.94669 A44 1.89582 -0.00023 0.00000 -0.00037 -0.00037 1.89546 A45 1.95292 0.00069 0.00000 0.01022 0.00954 1.96246 A46 1.92932 0.00062 0.00000 0.00254 0.00278 1.93211 A47 1.85653 -0.00122 0.00000 -0.00523 -0.00512 1.85141 A48 1.94775 0.00066 0.00000 0.00253 0.00270 1.95045 A49 1.89925 -0.00076 0.00000 -0.00606 -0.00589 1.89336 A50 1.87376 -0.00016 0.00000 -0.00526 -0.00536 1.86840 A51 1.87801 -0.00287 0.00000 -0.00812 -0.00786 1.87015 A52 2.30700 -0.00221 0.00000 -0.00423 -0.00436 2.30264 A53 2.09814 0.00508 0.00000 0.01234 0.01221 2.11036 A54 1.87997 -0.00274 0.00000 -0.00752 -0.00713 1.87284 A55 2.27927 -0.00219 0.00000 -0.00296 -0.00320 2.27607 A56 2.12363 0.00491 0.00000 0.01013 0.00989 2.13352 A57 1.92222 0.00318 0.00000 0.00160 0.00135 1.92357 D1 -1.08983 -0.00007 0.00000 -0.01476 -0.01486 -1.10469 D2 -1.41488 -0.00121 0.00000 -0.02903 -0.02881 -1.44369 D3 -2.99421 -0.00099 0.00000 -0.00301 -0.00275 -2.99697 D4 0.69778 -0.00696 0.00000 -0.07390 -0.07429 0.62349 D5 1.95761 -0.00050 0.00000 -0.04436 -0.04450 1.91310 D6 1.63255 -0.00164 0.00000 -0.05863 -0.05845 1.57411 D7 0.05322 -0.00143 0.00000 -0.03261 -0.03239 0.02083 D8 -2.53797 -0.00739 0.00000 -0.10350 -0.10393 -2.64190 D9 0.03446 0.00000 0.00000 -0.00041 -0.00033 0.03413 D10 3.08117 -0.00060 0.00000 -0.03615 -0.03592 3.04525 D11 -3.01210 0.00037 0.00000 0.02854 0.02839 -2.98371 D12 0.03460 -0.00023 0.00000 -0.00719 -0.00719 0.02741 D13 0.97960 -0.00015 0.00000 0.00428 0.00450 0.98410 D14 2.94115 0.00003 0.00000 -0.00525 -0.00549 2.93566 D15 -1.10602 -0.00104 0.00000 -0.00488 -0.00522 -1.11124 D16 0.85553 -0.00086 0.00000 -0.01441 -0.01521 0.84032 D17 -0.64487 0.00677 0.00000 0.07022 0.07059 -0.57428 D18 -2.82734 0.00492 0.00000 0.05743 0.05773 -2.76961 D19 1.42705 0.00548 0.00000 0.06530 0.06553 1.49258 D20 1.14112 0.00016 0.00000 0.00875 0.00896 1.15007 D21 -1.04135 -0.00168 0.00000 -0.00403 -0.00390 -1.04525 D22 -3.07015 -0.00113 0.00000 0.00384 0.00390 -3.06625 D23 1.19568 0.00153 0.00000 0.02405 0.02352 1.21920 D24 -0.98679 -0.00031 0.00000 0.01126 0.01067 -0.97612 D25 -3.01559 0.00025 0.00000 0.01913 0.01847 -2.99712 D26 3.03733 0.00110 0.00000 -0.00399 -0.00367 3.03367 D27 0.85487 -0.00075 0.00000 -0.01678 -0.01652 0.83834 D28 -1.17394 -0.00019 0.00000 -0.00891 -0.00872 -1.18266 D29 1.19896 -0.00011 0.00000 0.00488 0.00506 1.20402 D30 -1.84838 0.00053 0.00000 0.04107 0.04135 -1.80704 D31 1.57978 0.00122 0.00000 0.01777 0.01745 1.59722 D32 -1.46757 0.00187 0.00000 0.05395 0.05373 -1.41384 D33 -3.13183 0.00017 0.00000 -0.02918 -0.02993 3.12142 D34 0.10401 0.00081 0.00000 0.00701 0.00636 0.11036 D35 -0.75849 0.00651 0.00000 0.06803 0.06874 -0.68975 D36 2.47735 0.00716 0.00000 0.10422 0.10503 2.58238 D37 -0.99381 0.00015 0.00000 -0.00094 -0.00140 -0.99521 D38 -2.97238 0.00096 0.00000 0.01832 0.01789 -2.95449 D39 1.10879 0.00020 0.00000 0.00056 0.00125 1.11003 D40 -0.86978 0.00101 0.00000 0.01982 0.02054 -0.84924 D41 2.90298 -0.00454 0.00000 -0.05229 -0.05288 2.85010 D42 -1.35172 -0.00518 0.00000 -0.06104 -0.06161 -1.41333 D43 0.72307 -0.00617 0.00000 -0.06378 -0.06444 0.65863 D44 0.94554 0.00165 0.00000 0.01290 0.01279 0.95833 D45 2.97403 0.00101 0.00000 0.00415 0.00406 2.97809 D46 -1.23436 0.00002 0.00000 0.00142 0.00123 -1.23314 D47 0.85459 0.00020 0.00000 -0.00120 -0.00082 0.85377 D48 2.88307 -0.00044 0.00000 -0.00995 -0.00955 2.87352 D49 -1.32532 -0.00143 0.00000 -0.01268 -0.01238 -1.33770 D50 -0.99437 0.00141 0.00000 0.04901 0.04915 -0.94522 D51 1.03411 0.00077 0.00000 0.04026 0.04042 1.07453 D52 3.10891 -0.00022 0.00000 0.03753 0.03759 -3.13669 D53 0.00341 0.00009 0.00000 -0.00012 -0.00016 0.00326 D54 -2.08857 -0.00094 0.00000 0.02930 0.02990 -2.05866 D55 -0.01989 -0.00016 0.00000 0.00318 0.00318 -0.01670 D56 1.92568 -0.00502 0.00000 -0.06181 -0.06206 1.86362 D57 2.00607 0.00086 0.00000 -0.02376 -0.02426 1.98181 D58 -0.08591 -0.00018 0.00000 0.00566 0.00580 -0.08011 D59 1.98277 0.00061 0.00000 -0.02046 -0.02092 1.96185 D60 -2.35486 -0.00425 0.00000 -0.08545 -0.08616 -2.44102 D61 0.02274 0.00043 0.00000 -0.00268 -0.00278 0.01995 D62 -2.06924 -0.00060 0.00000 0.02674 0.02727 -2.04197 D63 -0.00056 0.00018 0.00000 0.00062 0.00055 -0.00001 D64 1.94500 -0.00468 0.00000 -0.06437 -0.06468 1.88031 D65 -1.94678 0.00547 0.00000 0.07303 0.07324 -1.87354 D66 2.24442 0.00444 0.00000 0.10245 0.10330 2.34772 D67 -1.97008 0.00523 0.00000 0.07633 0.07658 -1.89350 D68 -0.02452 0.00036 0.00000 0.01134 0.01134 -0.01318 D69 -1.85927 -0.00021 0.00000 0.00497 0.00517 -1.85410 D70 1.27456 -0.00022 0.00000 0.00380 0.00393 1.27849 D71 2.38814 0.00477 0.00000 0.09151 0.09243 2.48056 D72 -0.76122 0.00475 0.00000 0.09034 0.09119 -0.67003 D73 0.01917 -0.00010 0.00000 -0.00307 -0.00301 0.01615 D74 -3.13018 -0.00012 0.00000 -0.00424 -0.00425 -3.13444 D75 -2.20064 0.00031 0.00000 0.00719 0.00633 -2.19431 D76 0.93319 0.00029 0.00000 0.00602 0.00509 0.93828 D77 2.05139 -0.00065 0.00000 -0.03394 -0.03377 2.01762 D78 -1.06278 0.00015 0.00000 -0.01934 -0.01925 -1.08203 D79 0.02186 -0.00059 0.00000 -0.01620 -0.01615 0.00571 D80 -3.09231 0.00021 0.00000 -0.00159 -0.00163 -3.09394 D81 -2.27460 -0.00541 0.00000 -0.11492 -0.11557 -2.39017 D82 0.89441 -0.00461 0.00000 -0.10032 -0.10105 0.79337 D83 2.43405 -0.00062 0.00000 -0.03030 -0.02966 2.40439 D84 -0.68012 0.00018 0.00000 -0.01570 -0.01514 -0.69526 D85 -0.05157 0.00008 0.00000 0.00112 0.00090 -0.05067 D86 2.12066 0.00192 0.00000 0.01411 0.01401 2.13466 D87 -2.09799 0.00164 0.00000 0.00531 0.00531 -2.09268 D88 -2.21959 -0.00195 0.00000 -0.01468 -0.01482 -2.23441 D89 -0.04736 -0.00011 0.00000 -0.00169 -0.00172 -0.04908 D90 2.01718 -0.00039 0.00000 -0.01049 -0.01042 2.00676 D91 2.00420 -0.00170 0.00000 -0.00687 -0.00705 1.99715 D92 -2.10675 0.00014 0.00000 0.00612 0.00605 -2.10071 D93 -0.04221 -0.00014 0.00000 -0.00267 -0.00265 -0.04487 D94 -0.00515 -0.00026 0.00000 -0.00740 -0.00746 -0.01261 D95 -3.14009 -0.00022 0.00000 -0.00633 -0.00631 3.13679 D96 -0.00991 0.00053 0.00000 0.01462 0.01455 0.00464 D97 3.10721 -0.00030 0.00000 0.00138 0.00126 3.10847 Item Value Threshold Converged? Maximum Force 0.012959 0.000450 NO RMS Force 0.003255 0.000300 NO Maximum Displacement 0.250436 0.001800 NO RMS Displacement 0.056066 0.001200 NO Predicted change in Energy=-1.557790D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003022 -0.044364 0.083904 2 6 0 -0.152254 0.201002 1.422431 3 6 0 2.371039 -0.017694 0.417312 4 6 0 1.293058 -0.136022 -0.436774 5 1 0 -0.847693 -0.275727 -0.528726 6 1 0 1.443443 -0.414808 -1.463020 7 6 0 0.955427 -1.948330 2.170527 8 1 0 0.242388 -2.698636 1.883255 9 6 0 2.193029 -1.859838 1.559790 10 1 0 2.487375 -2.594884 0.832687 11 1 0 3.354346 -0.113080 -0.018546 12 1 0 -1.139480 0.138632 1.852883 13 6 0 2.266742 1.026100 1.526431 14 1 0 3.006448 0.843713 2.294616 15 1 0 2.513780 1.979236 1.070718 16 6 0 0.828744 1.118800 2.126145 17 1 0 0.826434 0.935419 3.193808 18 1 0 0.457207 2.128597 1.975529 19 6 0 1.141948 -1.723790 3.620243 20 6 0 3.195975 -1.554416 2.630603 21 8 0 2.509203 -1.482875 3.829371 22 8 0 0.371934 -1.712715 4.530176 23 8 0 4.368513 -1.351149 2.556133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369660 0.000000 3 C 2.391522 2.724903 0.000000 4 C 1.394167 2.378898 1.380401 0.000000 5 H 1.073574 2.125540 3.364789 2.147275 0.000000 6 H 2.145930 3.354295 2.133959 1.074019 2.478216 7 C 2.980966 2.531053 2.967335 3.193192 3.651686 8 H 3.215605 2.962431 3.723922 3.612953 3.588372 9 C 3.204733 3.125105 2.174957 2.787070 4.014636 10 H 3.638384 3.890040 2.613040 3.013955 4.284228 11 H 3.353594 3.804117 1.079799 2.103414 4.236021 12 H 2.113785 1.078794 3.795925 3.351897 2.434932 13 C 2.889846 2.557957 1.526607 2.480477 3.951978 14 H 3.833601 3.339338 2.161027 3.369878 4.907017 15 H 3.372339 3.223904 2.105954 2.870020 4.352308 16 C 2.491087 1.516550 2.567178 2.891146 3.435621 17 H 3.362958 2.152899 3.317101 3.814034 4.257562 18 H 2.916554 2.095944 3.270681 3.412675 3.708750 19 C 4.077170 3.195334 3.831474 4.359270 4.823848 20 C 4.354409 3.968854 2.817923 3.878367 5.288446 21 O 4.730621 3.963855 3.715910 4.636055 5.631959 22 O 4.763279 3.687162 4.877004 5.291977 5.398603 23 O 5.184314 4.912411 3.215985 4.460095 6.154810 6 7 8 9 10 6 H 0.000000 7 C 3.973980 0.000000 8 H 4.225631 1.074202 0.000000 9 C 3.433274 1.382928 2.147839 0.000000 10 H 3.333585 2.134177 2.480811 1.074993 0.000000 11 H 2.414352 3.730282 4.470596 2.625066 2.763257 12 H 4.239458 2.974045 3.156037 3.896845 4.654781 13 C 3.419190 3.313856 4.254291 2.887072 3.693438 14 H 4.259893 3.466639 4.511926 2.917329 3.772349 15 H 3.646491 4.366213 5.263262 3.883370 4.580385 16 C 3.951192 3.070066 3.869835 3.324803 4.267966 17 H 4.887725 3.062638 3.907047 3.514407 4.560335 18 H 4.389213 4.111882 4.832891 4.369614 5.266776 19 C 5.257746 1.478812 2.185557 2.317055 3.215501 20 C 4.596501 2.320968 3.254450 1.498607 2.194810 21 O 5.503272 2.320049 3.225506 2.322297 3.196428 22 O 6.225037 2.442114 2.827545 3.487294 4.350257 23 O 5.058295 3.486326 4.392424 2.446261 2.838278 11 12 13 14 15 11 H 0.000000 12 H 4.874432 0.000000 13 C 2.206257 3.535042 0.000000 14 H 2.527292 4.228592 1.081914 0.000000 15 H 2.504163 4.164843 1.084975 1.740707 0.000000 16 C 3.534954 2.215696 1.560798 2.201466 2.166478 17 H 4.220061 2.509536 2.205188 2.359961 2.905891 18 H 4.170715 2.554293 2.166011 2.872520 2.251774 19 C 4.553008 3.434690 3.634708 3.438854 4.700469 20 C 3.020020 4.718838 2.956641 2.428956 3.922413 21 O 4.170980 4.455185 3.414274 2.831207 4.426781 22 O 5.669611 3.588838 4.484851 4.298106 5.494166 23 O 3.031554 5.749086 3.336021 2.596349 4.091204 16 17 18 19 20 16 C 0.000000 17 H 1.083299 0.000000 18 H 1.086469 1.744765 0.000000 19 C 3.226568 2.711603 4.244389 0.000000 20 C 3.606153 3.482988 4.636221 2.286286 0.000000 21 O 3.534633 3.013933 4.548641 1.403980 1.383408 22 O 3.742394 3.000844 4.614019 1.192066 3.407146 23 O 4.337683 4.263959 5.267261 3.417881 1.192354 21 22 23 21 O 0.000000 22 O 2.260945 0.000000 23 O 2.257326 4.472160 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.423364 -0.744009 -0.657208 2 6 0 -1.553225 -1.401541 0.171332 3 6 0 -1.351203 1.306579 -0.053108 4 6 0 -2.335764 0.643751 -0.757953 5 1 0 -3.081381 -1.294970 -1.302202 6 1 0 -2.945462 1.174128 -1.465403 7 6 0 0.522245 -0.734969 -1.114877 8 1 0 0.433715 -1.300842 -2.023645 9 6 0 0.428491 0.644777 -1.113838 10 1 0 0.337732 1.178037 -2.042820 11 1 0 -1.301915 2.378835 -0.170594 12 1 0 -1.527161 -2.479812 0.150191 13 6 0 -1.053033 0.808223 1.358722 14 1 0 -0.099292 1.184540 1.704124 15 1 0 -1.813692 1.240490 2.000372 16 6 0 -1.130667 -0.746506 1.472215 17 1 0 -0.199757 -1.169947 1.829483 18 1 0 -1.896367 -1.000909 2.199812 19 6 0 1.609278 -1.121804 -0.189890 20 6 0 1.460947 1.159432 -0.157287 21 8 0 2.125637 0.062149 0.360375 22 8 0 2.049425 -2.184882 0.121808 23 8 0 1.706358 2.273588 0.189321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2121193 0.8230787 0.6413883 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.1941316797 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.585066939 A.U. after 15 cycles Convg = 0.4237D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001297409 -0.002409375 0.001109305 2 6 -0.006058610 -0.001290628 0.000367080 3 6 0.006100131 0.002762986 -0.006853893 4 6 -0.001355011 -0.000121724 0.000121335 5 1 0.001412767 -0.004744169 0.001323369 6 1 -0.000774697 -0.004654785 0.002046994 7 6 0.002412846 -0.006379699 -0.000969281 8 1 -0.007010666 0.014831534 -0.003129925 9 6 -0.001007050 -0.007889509 -0.000363808 10 1 0.001827057 0.014001353 -0.007284766 11 1 -0.001371050 -0.004451807 0.005910851 12 1 0.004732618 -0.002408800 0.000871702 13 6 0.000292774 -0.004785458 0.006254737 14 1 -0.001397282 0.002186983 -0.001260934 15 1 0.000584740 -0.001467905 0.000175256 16 6 0.003142813 -0.006630479 0.005275132 17 1 0.000761333 0.000533893 -0.001489865 18 1 -0.000692415 -0.001358790 0.001396156 19 6 -0.004117127 0.009554628 0.002693296 20 6 0.003874540 0.006694447 -0.000535767 21 8 -0.002057777 0.004338890 -0.003230126 22 8 0.000347903 -0.002509389 -0.001699803 23 8 -0.000945248 -0.003802196 -0.000727046 ------------------------------------------------------------------- Cartesian Forces: Max 0.014831534 RMS 0.004370050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009037135 RMS 0.001967909 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04066 -0.00009 0.00062 0.00231 0.00633 Eigenvalues --- 0.00758 0.01049 0.01352 0.01678 0.01819 Eigenvalues --- 0.01966 0.02108 0.02336 0.02602 0.02759 Eigenvalues --- 0.03220 0.03489 0.03703 0.03862 0.03995 Eigenvalues --- 0.04352 0.04762 0.05852 0.06280 0.06793 Eigenvalues --- 0.06941 0.07302 0.07765 0.08076 0.08455 Eigenvalues --- 0.09145 0.11693 0.11958 0.12347 0.12767 Eigenvalues --- 0.14025 0.15303 0.16422 0.19290 0.22062 Eigenvalues --- 0.22648 0.22654 0.23711 0.23763 0.24579 Eigenvalues --- 0.24895 0.25691 0.25850 0.27482 0.29116 Eigenvalues --- 0.29269 0.29476 0.30186 0.30474 0.31102 Eigenvalues --- 0.31324 0.35374 0.35475 0.37407 0.41177 Eigenvalues --- 0.53426 0.85606 0.86934 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R5 R19 1 0.44584 0.42318 0.30716 0.25447 0.24377 R10 D8 D36 D81 D60 1 0.21583 -0.12737 0.12061 -0.12054 -0.11858 RFO step: Lambda0=3.131934720D-05 Lambda=-1.78882194D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.03884302 RMS(Int)= 0.00073540 Iteration 2 RMS(Cart)= 0.00064961 RMS(Int)= 0.00032000 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00032000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58828 0.00033 0.00000 -0.00065 -0.00082 2.58746 R2 2.63459 0.00160 0.00000 0.00628 0.00638 2.64097 R3 2.02876 -0.00085 0.00000 -0.00095 -0.00095 2.02781 R4 4.78300 -0.00582 0.00000 -0.10777 -0.10779 4.67520 R5 5.59818 -0.00904 0.00000 -0.18855 -0.18851 5.40968 R6 2.03862 -0.00184 0.00000 -0.00309 -0.00313 2.03549 R7 2.86586 0.00065 0.00000 -0.00160 -0.00175 2.86411 R8 2.60858 0.00113 0.00000 -0.00285 -0.00258 2.60600 R9 4.11007 -0.00428 0.00000 0.00347 0.00329 4.11336 R10 4.93793 -0.00726 0.00000 -0.07786 -0.07784 4.86009 R11 2.04052 -0.00091 0.00000 -0.00556 -0.00561 2.03492 R12 2.88487 0.00145 0.00000 -0.00113 -0.00113 2.88374 R13 2.02960 -0.00086 0.00000 -0.00124 -0.00124 2.02836 R14 2.02995 -0.00033 0.00000 -0.00709 -0.00712 2.02282 R15 2.61335 0.00121 0.00000 -0.00346 -0.00323 2.61013 R16 5.62013 -0.00464 0.00000 -0.10174 -0.10177 5.51836 R17 2.79455 -0.00027 0.00000 -0.00304 -0.00302 2.79153 R18 2.03144 -0.00045 0.00000 -0.00985 -0.00976 2.02168 R19 4.96066 -0.00419 0.00000 -0.02984 -0.02965 4.93101 R20 2.83196 -0.00020 0.00000 -0.00523 -0.00517 2.82678 R21 2.04452 -0.00222 0.00000 -0.00632 -0.00632 2.03820 R22 2.05031 -0.00123 0.00000 -0.00079 -0.00079 2.04951 R23 2.94948 0.00154 0.00000 -0.00287 -0.00308 2.94641 R24 2.04714 -0.00156 0.00000 -0.00302 -0.00302 2.04412 R25 2.05313 -0.00122 0.00000 -0.00125 -0.00125 2.05188 R26 2.65314 0.00035 0.00000 -0.00347 -0.00358 2.64956 R27 2.25268 -0.00155 0.00000 -0.00107 -0.00107 2.25161 R28 2.61426 0.00046 0.00000 0.00230 0.00221 2.61647 R29 2.25322 -0.00153 0.00000 -0.00105 -0.00105 2.25217 A1 2.07334 0.00088 0.00000 0.00627 0.00586 2.07920 A2 2.10186 -0.00027 0.00000 -0.00178 -0.00171 2.10015 A3 2.10127 -0.00064 0.00000 -0.00700 -0.00691 2.09436 A4 1.65802 -0.00259 0.00000 -0.02923 -0.02921 1.62880 A5 1.53236 -0.00229 0.00000 -0.02980 -0.03013 1.50223 A6 2.07525 0.00035 0.00000 0.00712 0.00700 2.08225 A7 2.08123 0.00140 0.00000 0.01202 0.01176 2.09299 A8 1.66461 -0.00188 0.00000 0.00062 0.00087 1.66548 A9 1.57405 0.00019 0.00000 -0.01294 -0.01263 1.56141 A10 2.01973 -0.00130 0.00000 0.01482 0.01517 2.03490 A11 2.02839 -0.00014 0.00000 -0.00555 -0.00566 2.02273 A12 1.76042 -0.00275 0.00000 -0.04408 -0.04398 1.71644 A13 1.61939 -0.00223 0.00000 -0.04215 -0.04167 1.57772 A14 2.04184 0.00122 0.00000 0.02264 0.02157 2.06341 A15 2.04292 0.00138 0.00000 0.01562 0.01501 2.05793 A16 1.76388 -0.00200 0.00000 -0.00727 -0.00711 1.75677 A17 1.50725 -0.00068 0.00000 -0.02396 -0.02341 1.48384 A18 2.16748 -0.00143 0.00000 0.00100 0.00076 2.16825 A19 1.99970 0.00038 0.00000 0.00692 0.00598 2.00568 A20 2.07817 0.00026 0.00000 0.00083 0.00080 2.07897 A21 2.09842 -0.00043 0.00000 -0.00388 -0.00408 2.09434 A22 2.09915 0.00010 0.00000 -0.00034 -0.00050 2.09864 A23 1.77908 0.00128 0.00000 0.02472 0.02456 1.80364 A24 1.78852 -0.00359 0.00000 -0.05231 -0.05226 1.73627 A25 2.11838 0.00180 0.00000 0.02873 0.02763 2.14601 A26 1.56480 -0.00224 0.00000 -0.05488 -0.05420 1.51061 A27 2.03974 0.00075 0.00000 0.02284 0.02084 2.06058 A28 2.13922 0.00116 0.00000 0.03108 0.03102 2.17024 A29 1.88635 0.00044 0.00000 0.00289 0.00290 1.88926 A30 1.65791 -0.00334 0.00000 -0.05303 -0.05274 1.60517 A31 1.93845 0.00025 0.00000 -0.01182 -0.01172 1.92673 A32 1.71929 -0.00253 0.00000 -0.01374 -0.01366 1.70562 A33 2.09439 0.00219 0.00000 0.04020 0.03958 2.13397 A34 2.35183 0.00042 0.00000 -0.00849 -0.00851 2.34332 A35 1.87172 0.00047 0.00000 0.00050 0.00000 1.87173 A36 1.49791 -0.00222 0.00000 -0.04625 -0.04568 1.45223 A37 2.02573 0.00033 0.00000 0.01416 0.01263 2.03837 A38 1.56873 -0.00234 0.00000 -0.01374 -0.01373 1.55500 A39 1.93251 0.00088 0.00000 0.00813 0.00802 1.94054 A40 1.85453 -0.00079 0.00000 -0.00589 -0.00576 1.84877 A41 1.96352 0.00034 0.00000 0.00444 0.00440 1.96793 A42 1.86570 -0.00040 0.00000 -0.00749 -0.00748 1.85822 A43 1.94669 -0.00016 0.00000 -0.00355 -0.00354 1.94315 A44 1.89546 0.00003 0.00000 0.00350 0.00347 1.89893 A45 1.96246 0.00062 0.00000 0.00464 0.00445 1.96691 A46 1.93211 0.00050 0.00000 0.00263 0.00279 1.93490 A47 1.85141 -0.00084 0.00000 -0.00263 -0.00269 1.84872 A48 1.95045 0.00013 0.00000 0.00085 0.00081 1.95126 A49 1.89336 -0.00034 0.00000 -0.00081 -0.00068 1.89267 A50 1.86840 -0.00019 0.00000 -0.00550 -0.00553 1.86287 A51 1.87015 -0.00135 0.00000 -0.00325 -0.00330 1.86686 A52 2.30264 -0.00080 0.00000 -0.00267 -0.00265 2.30000 A53 2.11036 0.00215 0.00000 0.00593 0.00596 2.11631 A54 1.87284 -0.00144 0.00000 -0.00234 -0.00234 1.87050 A55 2.27607 -0.00067 0.00000 -0.00010 -0.00010 2.27597 A56 2.13352 0.00209 0.00000 0.00226 0.00226 2.13578 A57 1.92357 0.00189 0.00000 0.00231 0.00209 1.92566 D1 -1.10469 -0.00077 0.00000 -0.02165 -0.02155 -1.12624 D2 -1.44369 -0.00163 0.00000 -0.03796 -0.03792 -1.48161 D3 -2.99697 -0.00057 0.00000 -0.00635 -0.00608 -3.00305 D4 0.62349 -0.00420 0.00000 -0.03578 -0.03576 0.58773 D5 1.91310 -0.00114 0.00000 -0.04520 -0.04523 1.86788 D6 1.57411 -0.00200 0.00000 -0.06151 -0.06160 1.51251 D7 0.02083 -0.00093 0.00000 -0.02989 -0.02976 -0.00893 D8 -2.64190 -0.00457 0.00000 -0.05933 -0.05944 -2.70134 D9 0.03413 0.00004 0.00000 -0.00472 -0.00481 0.02932 D10 3.04525 -0.00060 0.00000 -0.03429 -0.03441 3.01083 D11 -2.98371 0.00038 0.00000 0.01844 0.01841 -2.96529 D12 0.02741 -0.00026 0.00000 -0.01113 -0.01119 0.01622 D13 0.98410 0.00048 0.00000 0.01170 0.01168 0.99578 D14 2.93566 0.00022 0.00000 0.00623 0.00546 2.94112 D15 -1.11124 -0.00024 0.00000 0.00404 0.00407 -1.10717 D16 0.84032 -0.00049 0.00000 -0.00142 -0.00215 0.83817 D17 -0.57428 0.00407 0.00000 0.03853 0.03860 -0.53569 D18 -2.76961 0.00303 0.00000 0.03181 0.03189 -2.73772 D19 1.49258 0.00347 0.00000 0.03846 0.03853 1.53110 D20 1.15007 0.00023 0.00000 0.00715 0.00718 1.15725 D21 -1.04525 -0.00081 0.00000 0.00043 0.00047 -1.04478 D22 -3.06625 -0.00037 0.00000 0.00708 0.00711 -3.05914 D23 1.21920 0.00106 0.00000 0.01727 0.01692 1.23613 D24 -0.97612 0.00003 0.00000 0.01055 0.01021 -0.96590 D25 -2.99712 0.00047 0.00000 0.01720 0.01685 -2.98027 D26 3.03367 0.00041 0.00000 0.00663 0.00670 3.04037 D27 0.83834 -0.00063 0.00000 -0.00009 -0.00001 0.83834 D28 -1.18266 -0.00019 0.00000 0.00656 0.00663 -1.17603 D29 1.20402 0.00049 0.00000 0.00863 0.00854 1.21256 D30 -1.80704 0.00117 0.00000 0.03848 0.03849 -1.76854 D31 1.59722 0.00133 0.00000 0.01683 0.01682 1.61404 D32 -1.41384 0.00201 0.00000 0.04668 0.04677 -1.36706 D33 3.12142 -0.00054 0.00000 -0.03089 -0.03158 3.08984 D34 0.11036 0.00014 0.00000 -0.00104 -0.00163 0.10874 D35 -0.68975 0.00399 0.00000 0.03797 0.03815 -0.65160 D36 2.58238 0.00467 0.00000 0.06782 0.06810 2.65048 D37 -0.99521 -0.00007 0.00000 -0.00741 -0.00755 -1.00276 D38 -2.95449 0.00052 0.00000 0.00237 0.00240 -2.95209 D39 1.11003 -0.00020 0.00000 -0.00812 -0.00798 1.10205 D40 -0.84924 0.00039 0.00000 0.00165 0.00197 -0.84727 D41 2.85010 -0.00290 0.00000 -0.02419 -0.02431 2.82579 D42 -1.41333 -0.00337 0.00000 -0.03223 -0.03236 -1.44569 D43 0.65863 -0.00363 0.00000 -0.02920 -0.02932 0.62930 D44 0.95833 0.00104 0.00000 0.02652 0.02662 0.98495 D45 2.97809 0.00057 0.00000 0.01848 0.01856 2.99665 D46 -1.23314 0.00031 0.00000 0.02150 0.02160 -1.21154 D47 0.85377 0.00031 0.00000 0.02242 0.02233 0.87610 D48 2.87352 -0.00015 0.00000 0.01438 0.01428 2.88780 D49 -1.33770 -0.00042 0.00000 0.01741 0.01731 -1.32039 D50 -0.94522 0.00182 0.00000 0.04887 0.04891 -0.89631 D51 1.07453 0.00136 0.00000 0.04082 0.04086 1.11539 D52 -3.13669 0.00109 0.00000 0.04385 0.04389 -3.09280 D53 0.00326 -0.00002 0.00000 -0.00032 -0.00045 0.00281 D54 -2.05866 0.00070 0.00000 0.04241 0.04287 -2.01579 D55 -0.01670 0.00021 0.00000 0.00499 0.00513 -0.01157 D56 1.86362 -0.00260 0.00000 -0.02116 -0.02125 1.84236 D57 1.98181 -0.00073 0.00000 -0.03047 -0.03087 1.95093 D58 -0.08011 -0.00001 0.00000 0.01226 0.01245 -0.06767 D59 1.96185 -0.00049 0.00000 -0.02516 -0.02529 1.93655 D60 -2.44102 -0.00331 0.00000 -0.05131 -0.05168 -2.49270 D61 0.01995 -0.00012 0.00000 -0.00372 -0.00401 0.01594 D62 -2.04197 0.00060 0.00000 0.03901 0.03931 -2.00266 D63 -0.00001 0.00011 0.00000 0.00159 0.00157 0.00156 D64 1.88031 -0.00270 0.00000 -0.02456 -0.02482 1.85550 D65 -1.87354 0.00327 0.00000 0.04623 0.04623 -1.82731 D66 2.34772 0.00399 0.00000 0.08895 0.08955 2.43727 D67 -1.89350 0.00350 0.00000 0.05153 0.05181 -1.84169 D68 -0.01318 0.00069 0.00000 0.02538 0.02542 0.01224 D69 -1.85410 -0.00046 0.00000 -0.01243 -0.01229 -1.86640 D70 1.27849 -0.00028 0.00000 -0.01030 -0.01018 1.26831 D71 2.48056 0.00391 0.00000 0.07033 0.07077 2.55134 D72 -0.67003 0.00409 0.00000 0.07247 0.07288 -0.59715 D73 0.01615 -0.00038 0.00000 -0.00564 -0.00561 0.01054 D74 -3.13444 -0.00020 0.00000 -0.00351 -0.00351 -3.13795 D75 -2.19431 -0.00024 0.00000 -0.01610 -0.01664 -2.21095 D76 0.93828 -0.00006 0.00000 -0.01397 -0.01453 0.92375 D77 2.01762 -0.00143 0.00000 -0.05534 -0.05519 1.96243 D78 -1.08203 -0.00081 0.00000 -0.05051 -0.05043 -1.13245 D79 0.00571 -0.00080 0.00000 -0.03689 -0.03686 -0.03115 D80 -3.09394 -0.00019 0.00000 -0.03207 -0.03209 -3.12603 D81 -2.39017 -0.00489 0.00000 -0.11120 -0.11109 -2.50127 D82 0.79337 -0.00428 0.00000 -0.10638 -0.10633 0.68703 D83 2.40439 -0.00125 0.00000 -0.05233 -0.05229 2.35210 D84 -0.69526 -0.00064 0.00000 -0.04751 -0.04753 -0.74279 D85 -0.05067 -0.00019 0.00000 -0.00486 -0.00509 -0.05576 D86 2.13466 0.00106 0.00000 0.00294 0.00278 2.13744 D87 -2.09268 0.00070 0.00000 -0.00382 -0.00395 -2.09663 D88 -2.23441 -0.00150 0.00000 -0.01632 -0.01643 -2.25084 D89 -0.04908 -0.00025 0.00000 -0.00853 -0.00856 -0.05763 D90 2.00676 -0.00061 0.00000 -0.01529 -0.01529 1.99148 D91 1.99715 -0.00094 0.00000 -0.00725 -0.00736 1.98979 D92 -2.10071 0.00031 0.00000 0.00055 0.00051 -2.10019 D93 -0.04487 -0.00005 0.00000 -0.00622 -0.00622 -0.05108 D94 -0.01261 -0.00015 0.00000 -0.01852 -0.01856 -0.03117 D95 3.13679 -0.00030 0.00000 -0.02032 -0.02036 3.11643 D96 0.00464 0.00058 0.00000 0.03383 0.03388 0.03852 D97 3.10847 -0.00005 0.00000 0.02943 0.02953 3.13800 Item Value Threshold Converged? Maximum Force 0.009037 0.000450 NO RMS Force 0.001968 0.000300 NO Maximum Displacement 0.178553 0.001800 NO RMS Displacement 0.038872 0.001200 NO Predicted change in Energy=-9.127123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011878 -0.082863 0.110846 2 6 0 -0.142233 0.180134 1.445708 3 6 0 2.384900 -0.000126 0.414680 4 6 0 1.301125 -0.158073 -0.423304 5 1 0 -0.833929 -0.361986 -0.487632 6 1 0 1.444028 -0.480794 -1.436977 7 6 0 0.950218 -1.929981 2.134690 8 1 0 0.200757 -2.634621 1.838690 9 6 0 2.191894 -1.856895 1.534133 10 1 0 2.500206 -2.544087 0.774369 11 1 0 3.371542 -0.108971 -0.002762 12 1 0 -1.122575 0.111968 1.886731 13 6 0 2.273034 1.022069 1.542204 14 1 0 3.017788 0.846872 2.302440 15 1 0 2.507972 1.982849 1.097271 16 6 0 0.841155 1.089047 2.155596 17 1 0 0.850046 0.891199 3.219012 18 1 0 0.459828 2.097706 2.028419 19 6 0 1.117281 -1.657847 3.576977 20 6 0 3.186411 -1.548480 2.608118 21 8 0 2.480939 -1.412535 3.791705 22 8 0 0.333354 -1.618229 4.473394 23 8 0 4.365011 -1.383185 2.545189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369224 0.000000 3 C 2.393824 2.735309 0.000000 4 C 1.397544 2.385554 1.379034 0.000000 5 H 1.073069 2.123710 3.362436 2.145734 0.000000 6 H 2.145963 3.356028 2.131882 1.073361 2.470720 7 C 2.896252 2.474011 2.956533 3.131474 3.538130 8 H 3.087489 2.862677 3.706595 3.529974 3.412802 9 C 3.150461 3.099267 2.176699 2.740625 3.934196 10 H 3.562255 3.854161 2.571849 2.926650 4.179793 11 H 3.361685 3.811595 1.076832 2.113266 4.240885 12 H 2.116297 1.077135 3.805507 3.359093 2.438350 13 C 2.895253 2.559625 1.526010 2.490093 3.960943 14 H 3.834447 3.341297 2.163698 3.374392 4.907297 15 H 3.386840 3.224093 2.100778 2.890013 4.379324 16 C 2.498415 1.515624 2.569092 2.901311 3.449357 17 H 3.363335 2.152868 3.318812 3.817186 4.259749 18 H 2.938133 2.092633 3.272760 3.436170 3.748921 19 C 3.964411 3.083319 3.788801 4.276139 4.691218 20 C 4.296750 3.926725 2.801961 3.831064 5.211005 21 O 4.627420 3.862813 3.661751 4.553234 5.514049 22 O 4.636003 3.553474 4.827034 5.200605 5.249046 23 O 5.154282 4.895719 3.220677 4.438496 6.104902 6 7 8 9 10 6 H 0.000000 7 C 3.885975 0.000000 8 H 4.112747 1.070432 0.000000 9 C 3.358639 1.381220 2.159222 0.000000 10 H 3.203551 2.151758 2.535437 1.069827 0.000000 11 H 2.431159 3.707773 4.452384 2.609378 2.700545 12 H 4.240974 2.920191 3.049142 3.871234 4.627799 13 C 3.438222 3.288690 4.213505 2.880119 3.654948 14 H 4.268800 3.466107 4.502391 2.929633 3.755195 15 H 3.691061 4.337404 5.214784 3.877421 4.538444 16 C 3.966666 3.021070 3.791602 3.299892 4.226097 17 H 4.890135 3.024045 3.841649 3.491618 4.527747 18 H 4.430156 4.058823 4.743209 4.345485 5.223220 19 C 5.160616 1.477213 2.194481 2.316814 3.248464 20 C 4.531958 2.317377 3.268922 1.495870 2.196530 21 O 5.411326 2.314423 3.241449 2.318973 3.222592 22 O 6.120445 2.438698 2.827066 3.485741 4.385801 23 O 5.020369 3.482571 4.405252 2.443168 2.821524 11 12 13 14 15 11 H 0.000000 12 H 4.880173 0.000000 13 C 2.207463 3.532301 0.000000 14 H 2.520462 4.225578 1.078569 0.000000 15 H 2.516255 4.159846 1.084555 1.732856 0.000000 16 C 3.535055 2.209799 1.559170 2.194981 2.167305 17 H 4.211664 2.504677 2.203114 2.353971 2.905548 18 H 4.180096 2.543075 2.163589 2.860566 2.252804 19 C 4.505023 3.317549 3.557811 3.392637 4.619267 20 C 2.987164 4.673847 2.928848 2.420658 3.900413 21 O 4.109797 4.351822 3.321261 2.758811 4.334667 22 O 5.616441 3.435716 4.396068 4.242164 5.393972 23 O 3.017060 5.725613 3.341795 2.616694 4.107949 16 17 18 19 20 16 C 0.000000 17 H 1.081701 0.000000 18 H 1.085807 1.739380 0.000000 19 C 3.105156 2.587892 4.115149 0.000000 20 C 3.558307 3.432758 4.589660 2.287345 0.000000 21 O 3.409348 2.880100 4.417676 1.402087 1.384576 22 O 3.599916 2.852660 4.449952 1.191501 3.409407 23 O 4.322183 4.240500 5.256815 3.418739 1.191797 21 22 23 21 O 0.000000 22 O 2.262549 0.000000 23 O 2.259290 4.475207 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386811 -0.698580 -0.657355 2 6 0 -1.526241 -1.381632 0.159734 3 6 0 -1.323884 1.341743 0.004205 4 6 0 -2.298362 0.694473 -0.725978 5 1 0 -3.025775 -1.229693 -1.336413 6 1 0 -2.880905 1.234249 -1.448051 7 6 0 0.468753 -0.711587 -1.140948 8 1 0 0.315307 -1.287712 -2.029970 9 6 0 0.413525 0.668383 -1.120969 10 1 0 0.273019 1.247291 -2.009594 11 1 0 -1.237348 2.410336 -0.096728 12 1 0 -1.503427 -2.457776 0.119547 13 6 0 -0.990447 0.797807 1.390445 14 1 0 -0.034084 1.161125 1.732030 15 1 0 -1.734700 1.214232 2.060473 16 6 0 -1.064579 -0.757970 1.461667 17 1 0 -0.127233 -1.190409 1.784864 18 1 0 -1.808048 -1.032814 2.203755 19 6 0 1.526284 -1.145752 -0.205380 20 6 0 1.465526 1.140481 -0.168056 21 8 0 2.069698 0.014285 0.364588 22 8 0 1.924486 -2.227561 0.095949 23 8 0 1.763393 2.244149 0.168950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2047632 0.8541387 0.6595988 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.3533813207 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.593783861 A.U. after 15 cycles Convg = 0.3690D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002630595 -0.000507309 0.000627651 2 6 -0.002376952 -0.003515811 -0.001072220 3 6 0.000496030 0.002141969 -0.004680519 4 6 -0.000719344 0.001637747 0.001694929 5 1 0.000868382 -0.003326906 0.001026102 6 1 -0.000393760 -0.003289058 0.001383588 7 6 0.002914923 -0.004514245 -0.000834533 8 1 -0.005707772 0.011953373 -0.002845938 9 6 -0.001466295 -0.006577016 0.003740225 10 1 0.000733561 0.009305799 -0.005925297 11 1 -0.000503017 -0.003548645 0.003551668 12 1 0.003288621 -0.002879023 0.000636353 13 6 -0.000607360 -0.003068897 0.002568997 14 1 0.000462387 0.000637383 0.000011224 15 1 -0.000126239 -0.000482346 0.000004214 16 6 0.002086335 -0.003790511 0.002518548 17 1 0.000419151 0.000195854 -0.000720579 18 1 -0.000463290 -0.000529689 0.001149747 19 6 -0.002151040 0.004904968 0.000657023 20 6 0.001903812 0.006079784 -0.001575414 21 8 -0.001105817 0.003947678 -0.001473174 22 8 -0.000126714 -0.001346583 -0.000335896 23 8 -0.000056200 -0.003428516 -0.000106698 ------------------------------------------------------------------- Cartesian Forces: Max 0.011953373 RMS 0.003127247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006802539 RMS 0.001303148 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04057 0.00000 0.00219 0.00391 0.00637 Eigenvalues --- 0.00815 0.01189 0.01357 0.01593 0.01796 Eigenvalues --- 0.01968 0.02096 0.02290 0.02602 0.02737 Eigenvalues --- 0.03212 0.03488 0.03713 0.03916 0.04000 Eigenvalues --- 0.04344 0.04758 0.05786 0.06220 0.06725 Eigenvalues --- 0.06859 0.07235 0.07761 0.08016 0.08418 Eigenvalues --- 0.09097 0.11637 0.11953 0.12298 0.12665 Eigenvalues --- 0.13958 0.15298 0.16405 0.19206 0.22063 Eigenvalues --- 0.22592 0.22628 0.23686 0.23731 0.24530 Eigenvalues --- 0.24850 0.25661 0.25844 0.27407 0.29106 Eigenvalues --- 0.29275 0.29499 0.30208 0.30477 0.31101 Eigenvalues --- 0.31315 0.35374 0.35474 0.37399 0.41145 Eigenvalues --- 0.53455 0.85606 0.86935 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R5 R19 1 0.44732 0.42195 0.30655 0.25575 0.24294 R10 D8 D36 D60 D66 1 0.21603 -0.12784 0.12147 -0.12041 0.11944 RFO step: Lambda0=9.785227426D-06 Lambda=-1.08770194D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.03383759 RMS(Int)= 0.00062371 Iteration 2 RMS(Cart)= 0.00052039 RMS(Int)= 0.00028611 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00028611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58746 -0.00085 0.00000 -0.00554 -0.00568 2.58178 R2 2.64097 -0.00088 0.00000 0.00004 0.00008 2.64106 R3 2.02781 -0.00039 0.00000 -0.00036 -0.00036 2.02745 R4 4.67520 -0.00425 0.00000 -0.10972 -0.10972 4.56548 R5 5.40968 -0.00680 0.00000 -0.20168 -0.20154 5.20813 R6 2.03549 -0.00086 0.00000 -0.00244 -0.00247 2.03302 R7 2.86411 0.00039 0.00000 0.00085 0.00076 2.86487 R8 2.60600 -0.00132 0.00000 -0.01496 -0.01478 2.59122 R9 4.11336 -0.00252 0.00000 0.02147 0.02123 4.13460 R10 4.86009 -0.00423 0.00000 -0.04559 -0.04549 4.81460 R11 2.03492 -0.00009 0.00000 -0.00242 -0.00235 2.03257 R12 2.88374 0.00004 0.00000 -0.00308 -0.00306 2.88068 R13 2.02836 -0.00037 0.00000 -0.00052 -0.00052 2.02784 R14 2.02282 0.00002 0.00000 -0.00560 -0.00565 2.01717 R15 2.61013 -0.00124 0.00000 -0.01578 -0.01547 2.59466 R16 5.51836 -0.00381 0.00000 -0.12218 -0.12220 5.39616 R17 2.79153 0.00002 0.00000 -0.00178 -0.00175 2.78978 R18 2.02168 0.00039 0.00000 -0.00396 -0.00388 2.01780 R19 4.93101 -0.00259 0.00000 -0.01406 -0.01407 4.91694 R20 2.82678 -0.00023 0.00000 -0.00815 -0.00801 2.81877 R21 2.03820 0.00022 0.00000 0.00159 0.00159 2.03979 R22 2.04951 -0.00046 0.00000 0.00008 0.00008 2.04959 R23 2.94641 0.00034 0.00000 -0.00065 -0.00075 2.94566 R24 2.04412 -0.00074 0.00000 -0.00188 -0.00188 2.04224 R25 2.05188 -0.00046 0.00000 -0.00039 -0.00039 2.05149 R26 2.64956 0.00049 0.00000 -0.00190 -0.00215 2.64741 R27 2.25161 -0.00021 0.00000 0.00021 0.00021 2.25182 R28 2.61647 0.00063 0.00000 0.00530 0.00511 2.62158 R29 2.25217 -0.00053 0.00000 -0.00057 -0.00057 2.25160 A1 2.07920 0.00060 0.00000 0.00435 0.00418 2.08338 A2 2.10015 -0.00038 0.00000 -0.00376 -0.00377 2.09638 A3 2.09436 -0.00029 0.00000 -0.00325 -0.00326 2.09110 A4 1.62880 -0.00136 0.00000 -0.01204 -0.01197 1.61683 A5 1.50223 -0.00117 0.00000 -0.01354 -0.01378 1.48845 A6 2.08225 0.00024 0.00000 0.00100 0.00088 2.08313 A7 2.09299 0.00064 0.00000 0.00862 0.00846 2.10145 A8 1.66548 -0.00108 0.00000 -0.00001 0.00012 1.66560 A9 1.56141 -0.00032 0.00000 -0.02639 -0.02620 1.53521 A10 2.03490 -0.00057 0.00000 0.01586 0.01603 2.05092 A11 2.02273 0.00004 0.00000 0.00068 0.00062 2.02335 A12 1.71644 -0.00139 0.00000 -0.02784 -0.02776 1.68868 A13 1.57772 -0.00132 0.00000 -0.02610 -0.02584 1.55188 A14 2.06341 0.00058 0.00000 0.01452 0.01363 2.07704 A15 2.05793 0.00095 0.00000 0.01621 0.01579 2.07372 A16 1.75677 -0.00125 0.00000 -0.01543 -0.01526 1.74151 A17 1.48384 -0.00060 0.00000 -0.02342 -0.02305 1.46080 A18 2.16825 -0.00076 0.00000 -0.01042 -0.01057 2.15768 A19 2.00568 0.00009 0.00000 0.00574 0.00485 2.01053 A20 2.07897 0.00041 0.00000 -0.00095 -0.00088 2.07809 A21 2.09434 -0.00039 0.00000 -0.00326 -0.00350 2.09084 A22 2.09864 -0.00013 0.00000 0.00007 -0.00015 2.09850 A23 1.80364 0.00076 0.00000 0.02233 0.02225 1.82588 A24 1.73627 -0.00227 0.00000 -0.04022 -0.04022 1.69604 A25 2.14601 0.00113 0.00000 0.02801 0.02696 2.17297 A26 1.51061 -0.00191 0.00000 -0.06406 -0.06337 1.44723 A27 2.06058 0.00052 0.00000 0.01694 0.01492 2.07550 A28 2.17024 0.00082 0.00000 0.03138 0.03150 2.20174 A29 1.88926 0.00031 0.00000 0.00248 0.00251 1.89177 A30 1.60517 -0.00204 0.00000 -0.03986 -0.03963 1.56554 A31 1.92673 0.00009 0.00000 -0.01232 -0.01228 1.91444 A32 1.70562 -0.00190 0.00000 -0.02184 -0.02181 1.68381 A33 2.13397 0.00084 0.00000 0.03107 0.03034 2.16431 A34 2.34332 0.00032 0.00000 -0.00982 -0.00986 2.33346 A35 1.87173 0.00081 0.00000 0.00489 0.00445 1.87618 A36 1.45223 -0.00144 0.00000 -0.03804 -0.03752 1.41471 A37 2.03837 0.00046 0.00000 0.01454 0.01294 2.05131 A38 1.55500 -0.00186 0.00000 -0.01972 -0.01970 1.53530 A39 1.94054 0.00019 0.00000 0.00193 0.00184 1.94238 A40 1.84877 -0.00021 0.00000 -0.00047 -0.00041 1.84836 A41 1.96793 0.00002 0.00000 0.00029 0.00033 1.96826 A42 1.85822 -0.00012 0.00000 -0.00210 -0.00210 1.85613 A43 1.94315 0.00027 0.00000 -0.00013 -0.00014 1.94301 A44 1.89893 -0.00019 0.00000 0.00027 0.00026 1.89919 A45 1.96691 -0.00008 0.00000 -0.00055 -0.00061 1.96630 A46 1.93490 0.00024 0.00000 0.00199 0.00208 1.93698 A47 1.84872 -0.00013 0.00000 0.00190 0.00185 1.85057 A48 1.95126 0.00033 0.00000 0.00096 0.00092 1.95219 A49 1.89267 -0.00015 0.00000 0.00073 0.00081 1.89348 A50 1.86287 -0.00026 0.00000 -0.00531 -0.00532 1.85755 A51 1.86686 -0.00072 0.00000 -0.00332 -0.00332 1.86353 A52 2.30000 -0.00032 0.00000 -0.00112 -0.00114 2.29886 A53 2.11631 0.00103 0.00000 0.00438 0.00436 2.12068 A54 1.87050 -0.00095 0.00000 -0.00410 -0.00393 1.86657 A55 2.27597 -0.00025 0.00000 0.00284 0.00276 2.27873 A56 2.13578 0.00120 0.00000 0.00136 0.00127 2.13704 A57 1.92566 0.00053 0.00000 -0.00116 -0.00142 1.92424 D1 -1.12624 -0.00035 0.00000 -0.01716 -0.01717 -1.14341 D2 -1.48161 -0.00108 0.00000 -0.03538 -0.03533 -1.51694 D3 -3.00305 -0.00003 0.00000 0.00274 0.00280 -3.00025 D4 0.58773 -0.00232 0.00000 -0.02305 -0.02300 0.56472 D5 1.86788 -0.00088 0.00000 -0.03800 -0.03805 1.82983 D6 1.51251 -0.00161 0.00000 -0.05622 -0.05621 1.45630 D7 -0.00893 -0.00056 0.00000 -0.01809 -0.01808 -0.02701 D8 -2.70134 -0.00284 0.00000 -0.04389 -0.04388 -2.74522 D9 0.02932 0.00002 0.00000 -0.00313 -0.00318 0.02614 D10 3.01083 -0.00075 0.00000 -0.03235 -0.03243 2.97840 D11 -2.96529 0.00055 0.00000 0.01768 0.01768 -2.94761 D12 0.01622 -0.00022 0.00000 -0.01154 -0.01157 0.00465 D13 0.99578 -0.00007 0.00000 0.00521 0.00521 1.00099 D14 2.94112 -0.00026 0.00000 0.00105 0.00048 2.94160 D15 -1.10717 -0.00039 0.00000 -0.00177 -0.00167 -1.10884 D16 0.83817 -0.00058 0.00000 -0.00594 -0.00639 0.83178 D17 -0.53569 0.00238 0.00000 0.02325 0.02323 -0.51246 D18 -2.73772 0.00181 0.00000 0.02081 0.02081 -2.71691 D19 1.53110 0.00207 0.00000 0.02503 0.02503 1.55613 D20 1.15725 0.00026 0.00000 0.01064 0.01069 1.16795 D21 -1.04478 -0.00031 0.00000 0.00820 0.00828 -1.03650 D22 -3.05914 -0.00005 0.00000 0.01243 0.01250 -3.04665 D23 1.23613 0.00086 0.00000 0.02180 0.02159 1.25772 D24 -0.96590 0.00029 0.00000 0.01936 0.01918 -0.94673 D25 -2.98027 0.00055 0.00000 0.02359 0.02340 -2.95687 D26 3.04037 0.00013 0.00000 -0.00169 -0.00171 3.03866 D27 0.83834 -0.00044 0.00000 -0.00413 -0.00412 0.83421 D28 -1.17603 -0.00018 0.00000 0.00010 0.00010 -1.17593 D29 1.21256 0.00007 0.00000 -0.00452 -0.00460 1.20796 D30 -1.76854 0.00087 0.00000 0.02510 0.02509 -1.74345 D31 1.61404 0.00066 0.00000 0.00163 0.00143 1.61548 D32 -1.36706 0.00146 0.00000 0.03124 0.03113 -1.33593 D33 3.08984 -0.00076 0.00000 -0.03967 -0.04003 3.04981 D34 0.10874 0.00004 0.00000 -0.01005 -0.01034 0.09840 D35 -0.65160 0.00207 0.00000 0.02516 0.02533 -0.62627 D36 2.65048 0.00287 0.00000 0.05477 0.05503 2.70550 D37 -1.00276 0.00014 0.00000 -0.00360 -0.00376 -1.00653 D38 -2.95209 0.00008 0.00000 0.00452 0.00436 -2.94773 D39 1.10205 0.00036 0.00000 0.00066 0.00081 1.10286 D40 -0.84727 0.00030 0.00000 0.00879 0.00894 -0.83834 D41 2.82579 -0.00153 0.00000 -0.02086 -0.02101 2.80478 D42 -1.44569 -0.00170 0.00000 -0.02264 -0.02280 -1.46849 D43 0.62930 -0.00205 0.00000 -0.02245 -0.02256 0.60675 D44 0.98495 0.00055 0.00000 0.01579 0.01589 1.00084 D45 2.99665 0.00038 0.00000 0.01401 0.01410 3.01075 D46 -1.21154 0.00002 0.00000 0.01420 0.01434 -1.19720 D47 0.87610 0.00016 0.00000 0.01107 0.01106 0.88715 D48 2.88780 -0.00001 0.00000 0.00928 0.00927 2.89707 D49 -1.32039 -0.00036 0.00000 0.00948 0.00951 -1.31088 D50 -0.89631 0.00136 0.00000 0.04468 0.04471 -0.85160 D51 1.11539 0.00119 0.00000 0.04289 0.04292 1.15831 D52 -3.09280 0.00084 0.00000 0.04309 0.04316 -3.04963 D53 0.00281 -0.00005 0.00000 -0.00136 -0.00145 0.00136 D54 -2.01579 0.00102 0.00000 0.03876 0.03913 -1.97666 D55 -0.01157 -0.00007 0.00000 0.00122 0.00122 -0.01035 D56 1.84236 -0.00182 0.00000 -0.02935 -0.02949 1.81287 D57 1.95093 -0.00103 0.00000 -0.04224 -0.04264 1.90829 D58 -0.06767 0.00004 0.00000 -0.00213 -0.00207 -0.06973 D59 1.93655 -0.00104 0.00000 -0.03967 -0.03998 1.89658 D60 -2.49270 -0.00280 0.00000 -0.07024 -0.07069 -2.56339 D61 0.01594 0.00003 0.00000 -0.00081 -0.00093 0.01501 D62 -2.00266 0.00111 0.00000 0.03930 0.03964 -1.96302 D63 0.00156 0.00002 0.00000 0.00176 0.00173 0.00329 D64 1.85550 -0.00173 0.00000 -0.02881 -0.02898 1.82652 D65 -1.82731 0.00205 0.00000 0.03321 0.03325 -1.79406 D66 2.43727 0.00312 0.00000 0.07333 0.07383 2.51110 D67 -1.84169 0.00203 0.00000 0.03579 0.03592 -1.80577 D68 0.01224 0.00028 0.00000 0.00522 0.00521 0.01745 D69 -1.86640 0.00004 0.00000 0.00384 0.00398 -1.86242 D70 1.26831 -0.00028 0.00000 -0.00598 -0.00585 1.26245 D71 2.55134 0.00321 0.00000 0.08902 0.08926 2.64060 D72 -0.59715 0.00289 0.00000 0.07920 0.07943 -0.51771 D73 0.01054 0.00004 0.00000 0.01282 0.01290 0.02343 D74 -3.13795 -0.00027 0.00000 0.00300 0.00307 -3.13488 D75 -2.21095 -0.00005 0.00000 -0.00465 -0.00505 -2.21600 D76 0.92375 -0.00036 0.00000 -0.01448 -0.01488 0.90887 D77 1.96243 -0.00093 0.00000 -0.04232 -0.04230 1.92013 D78 -1.13245 -0.00088 0.00000 -0.04476 -0.04474 -1.17719 D79 -0.03115 -0.00050 0.00000 -0.02159 -0.02158 -0.05273 D80 -3.12603 -0.00044 0.00000 -0.02403 -0.02402 3.13313 D81 -2.50127 -0.00333 0.00000 -0.09349 -0.09356 -2.59483 D82 0.68703 -0.00328 0.00000 -0.09593 -0.09600 0.59103 D83 2.35210 -0.00072 0.00000 -0.03938 -0.03937 2.31272 D84 -0.74279 -0.00066 0.00000 -0.04182 -0.04181 -0.78460 D85 -0.05576 -0.00004 0.00000 0.00197 0.00183 -0.05394 D86 2.13744 0.00049 0.00000 0.00498 0.00488 2.14232 D87 -2.09663 0.00027 0.00000 -0.00051 -0.00061 -2.09724 D88 -2.25084 -0.00052 0.00000 -0.00073 -0.00079 -2.25163 D89 -0.05763 0.00001 0.00000 0.00228 0.00226 -0.05537 D90 1.99148 -0.00021 0.00000 -0.00321 -0.00322 1.98825 D91 1.98979 -0.00040 0.00000 0.00174 0.00169 1.99147 D92 -2.10019 0.00012 0.00000 0.00475 0.00474 -2.09546 D93 -0.05108 -0.00010 0.00000 -0.00074 -0.00074 -0.05183 D94 -0.03117 -0.00038 0.00000 -0.02713 -0.02713 -0.05830 D95 3.11643 -0.00010 0.00000 -0.01853 -0.01850 3.09794 D96 0.03852 0.00054 0.00000 0.03019 0.03018 0.06869 D97 3.13800 0.00045 0.00000 0.03246 0.03244 -3.11275 Item Value Threshold Converged? Maximum Force 0.006803 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.150256 0.001800 NO RMS Displacement 0.033908 0.001200 NO Predicted change in Energy=-5.600998D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023407 -0.111830 0.130231 2 6 0 -0.127938 0.152842 1.461995 3 6 0 2.390465 0.014454 0.406975 4 6 0 1.308721 -0.167664 -0.415757 5 1 0 -0.818913 -0.426161 -0.455230 6 1 0 1.446745 -0.520686 -1.419667 7 6 0 0.945626 -1.912649 2.108536 8 1 0 0.159611 -2.566892 1.802636 9 6 0 2.185073 -1.857793 1.520332 10 1 0 2.503546 -2.509372 0.736645 11 1 0 3.379526 -0.113066 0.004004 12 1 0 -1.102586 0.067035 1.909319 13 6 0 2.280976 1.011644 1.554752 14 1 0 3.034048 0.828650 2.306099 15 1 0 2.505898 1.982725 1.127240 16 6 0 0.854305 1.056351 2.181164 17 1 0 0.873117 0.842157 3.240264 18 1 0 0.464750 2.064451 2.078649 19 6 0 1.096859 -1.600575 3.543512 20 6 0 3.173743 -1.528216 2.587509 21 8 0 2.455321 -1.333894 3.758261 22 8 0 0.302458 -1.538717 4.429538 23 8 0 4.355869 -1.389619 2.532488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366219 0.000000 3 C 2.386524 2.733966 0.000000 4 C 1.397587 2.385930 1.371213 0.000000 5 H 1.072880 2.118595 3.352260 2.143643 0.000000 6 H 2.143650 3.352200 2.124525 1.073085 2.464199 7 C 2.829687 2.415949 2.948999 3.090123 3.449078 8 H 2.973688 2.756025 3.686180 3.463815 3.261625 9 C 3.107019 3.065302 2.187934 2.715321 3.869929 10 H 3.502433 3.812902 2.547777 2.870407 4.098667 11 H 3.358492 3.807722 1.075587 2.113626 4.235069 12 H 2.113057 1.075826 3.802790 3.357895 2.432037 13 C 2.896217 2.559103 1.524391 2.493783 3.964420 14 H 3.831822 3.341763 2.164205 3.373113 4.903549 15 H 3.397639 3.224535 2.099094 2.904866 4.400149 16 C 2.502272 1.516025 2.567700 2.906666 3.456599 17 H 3.362203 2.153952 3.318880 3.817850 4.257731 18 H 2.954203 2.094228 3.271904 3.452055 3.777762 19 C 3.875455 2.984512 3.757605 4.215914 4.586869 20 C 4.238984 3.872187 2.783538 3.788010 5.139464 21 O 4.535444 3.762505 3.612944 4.482991 5.412771 22 O 4.538493 3.442807 4.790942 5.135098 5.133830 23 O 5.116035 4.861036 3.217458 4.412532 6.052527 6 7 8 9 10 6 H 0.000000 7 C 3.825819 0.000000 8 H 4.028263 1.067440 0.000000 9 C 3.313092 1.373033 2.164489 0.000000 10 H 3.117913 2.159925 2.575592 1.067776 0.000000 11 H 2.434879 3.686654 4.429920 2.601930 2.654503 12 H 4.233988 2.855523 2.922687 3.829488 4.584455 13 C 3.448354 3.262104 4.167439 2.871245 3.621656 14 H 4.268673 3.451848 4.477227 2.924920 3.726528 15 H 3.724998 4.309446 5.163355 3.873890 4.509047 16 C 3.975427 2.971292 3.708608 3.271067 4.185811 17 H 4.888901 2.979098 3.767955 3.459642 4.489895 18 H 4.459312 4.006178 4.649584 4.319169 5.184353 19 C 5.091339 1.476286 2.200648 2.311629 3.268514 20 C 4.478292 2.311214 3.283270 1.491628 2.199439 21 O 5.337553 2.309919 3.258072 2.314266 3.242566 22 O 6.046402 2.437322 2.824564 3.479874 4.407313 23 O 4.983731 3.476069 4.418963 2.440492 2.812472 11 12 13 14 15 11 H 0.000000 12 H 4.873601 0.000000 13 C 2.208303 3.530793 0.000000 14 H 2.511140 4.224835 1.079410 0.000000 15 H 2.533224 4.159648 1.084599 1.732206 0.000000 16 C 3.533314 2.209540 1.558776 2.195162 2.167184 17 H 4.203322 2.505122 2.202667 2.354245 2.903745 18 H 4.188275 2.544580 2.163688 2.860110 2.253473 19 C 4.466696 3.207659 3.490127 3.344402 4.545745 20 C 2.952879 4.614300 2.883489 2.377714 3.860713 21 O 4.054506 4.247340 3.222948 2.668388 4.233768 22 O 5.575498 3.302135 4.322414 4.192255 5.306681 23 O 2.996008 5.683742 3.320725 2.592139 4.095097 16 17 18 19 20 16 C 0.000000 17 H 1.080706 0.000000 18 H 1.085600 1.734969 0.000000 19 C 2.995677 2.471632 3.997225 0.000000 20 C 3.496412 3.367141 4.528227 2.287493 0.000000 21 O 3.280817 2.739870 4.281614 1.400948 1.387281 22 O 3.477657 2.721872 4.305326 1.191613 3.411371 23 O 4.285692 4.196586 5.222775 3.418745 1.191495 21 22 23 21 O 0.000000 22 O 2.264373 0.000000 23 O 2.262235 4.477853 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.355316 0.676852 -0.641169 2 6 0 1.485945 1.369268 0.153379 3 6 0 1.314264 -1.357244 0.047424 4 6 0 2.280825 -0.718039 -0.685653 5 1 0 2.980748 1.200095 -1.338394 6 1 0 2.852917 -1.259615 -1.414294 7 6 0 -0.426383 0.694434 -1.159788 8 1 0 -0.207791 1.288516 -2.019271 9 6 0 -0.396756 -0.678057 -1.135021 10 1 0 -0.210838 -1.286933 -1.992255 11 1 0 1.202412 -2.422262 -0.053147 12 1 0 1.454028 2.442740 0.089809 13 6 0 0.929562 -0.790059 1.409067 14 1 0 -0.034654 -1.155878 1.727798 15 1 0 1.654168 -1.186885 2.111798 16 6 0 0.987758 0.767027 1.452397 17 1 0 0.038832 1.197190 1.739494 18 1 0 1.702346 1.063759 2.213871 19 6 0 -1.467383 1.154862 -0.219711 20 6 0 -1.450652 -1.132261 -0.182154 21 8 0 -2.015074 0.008282 0.370240 22 8 0 -1.842254 2.246743 0.075602 23 8 0 -1.781065 -2.230202 0.141903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2029061 0.8837429 0.6767926 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.8279946908 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.599134587 A.U. after 17 cycles Convg = 0.5714D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294823 0.001193933 -0.000607135 2 6 -0.001165592 -0.003016337 -0.000308804 3 6 0.002822473 0.003095507 -0.001919019 4 6 -0.001771539 0.001148054 -0.001046577 5 1 0.000604557 -0.002352539 0.000567875 6 1 -0.000197577 -0.002176815 0.000837453 7 6 -0.001353583 -0.004346457 0.001681704 8 1 -0.003897053 0.008611479 -0.002267600 9 6 0.002800284 -0.007003869 0.003095268 10 1 -0.000135802 0.006792377 -0.004286286 11 1 -0.000197304 -0.002333865 0.002209454 12 1 0.002304312 -0.002568660 0.001038023 13 6 -0.000398347 -0.001657134 0.001913746 14 1 -0.000177344 0.001155219 -0.000859877 15 1 -0.000295189 -0.000271528 -0.000090820 16 6 0.001275612 -0.001630660 0.000972861 17 1 0.000195741 0.000532740 -0.000661356 18 1 -0.000289648 -0.000326370 0.000568693 19 6 -0.001296526 0.003205162 0.000854309 20 6 0.001052263 0.003722046 -0.000896775 21 8 -0.000501540 0.002402690 -0.000711835 22 8 0.000220171 -0.001306733 -0.000350253 23 8 0.000106809 -0.002868240 0.000266949 ------------------------------------------------------------------- Cartesian Forces: Max 0.008611479 RMS 0.002358544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004318178 RMS 0.000802095 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04060 0.00005 0.00228 0.00424 0.00625 Eigenvalues --- 0.00825 0.00904 0.01353 0.01621 0.01825 Eigenvalues --- 0.01961 0.02119 0.02340 0.02593 0.02809 Eigenvalues --- 0.03202 0.03496 0.03699 0.03905 0.03999 Eigenvalues --- 0.04365 0.04747 0.05956 0.06173 0.06635 Eigenvalues --- 0.06740 0.07209 0.07758 0.07992 0.08396 Eigenvalues --- 0.09049 0.11563 0.11948 0.12250 0.12556 Eigenvalues --- 0.13892 0.15350 0.16385 0.19130 0.22066 Eigenvalues --- 0.22533 0.22599 0.23658 0.23688 0.24481 Eigenvalues --- 0.24805 0.25625 0.25838 0.27334 0.29091 Eigenvalues --- 0.29275 0.29517 0.30216 0.30478 0.31094 Eigenvalues --- 0.31310 0.35374 0.35473 0.37387 0.41107 Eigenvalues --- 0.53426 0.85605 0.86931 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R5 1 -0.43544 -0.42578 -0.29026 -0.24238 -0.23297 R10 D8 D81 D60 D66 1 -0.21347 0.13144 0.12886 0.12843 -0.12809 RFO step: Lambda0=3.301480768D-05 Lambda=-6.81031342D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.03087384 RMS(Int)= 0.00065248 Iteration 2 RMS(Cart)= 0.00064947 RMS(Int)= 0.00016354 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00016354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58178 0.00052 0.00000 0.00580 0.00563 2.58741 R2 2.64106 0.00020 0.00000 -0.00210 -0.00218 2.63888 R3 2.02745 -0.00010 0.00000 -0.00005 -0.00005 2.02740 R4 4.56548 -0.00137 0.00000 -0.10259 -0.10264 4.46285 R5 5.20813 -0.00432 0.00000 -0.20185 -0.20201 5.00613 R6 2.03302 -0.00039 0.00000 -0.00245 -0.00247 2.03054 R7 2.86487 0.00052 0.00000 0.00129 0.00136 2.86623 R8 2.59122 0.00184 0.00000 0.00830 0.00840 2.59962 R9 4.13460 0.00035 0.00000 0.02887 0.02897 4.16356 R10 4.81460 -0.00213 0.00000 -0.05325 -0.05345 4.76115 R11 2.03257 -0.00015 0.00000 -0.00212 -0.00210 2.03046 R12 2.88068 0.00015 0.00000 -0.00380 -0.00386 2.87682 R13 2.02784 -0.00009 0.00000 -0.00023 -0.00023 2.02760 R14 2.01717 -0.00024 0.00000 -0.00523 -0.00517 2.01200 R15 2.59466 0.00243 0.00000 0.01023 0.01042 2.60508 R16 5.39616 -0.00240 0.00000 -0.13134 -0.13121 5.26495 R17 2.78978 0.00042 0.00000 0.00075 0.00078 2.79056 R18 2.01780 -0.00034 0.00000 -0.00583 -0.00560 2.01220 R19 4.91694 -0.00083 0.00000 -0.00076 -0.00067 4.91627 R20 2.81877 0.00013 0.00000 -0.00658 -0.00654 2.81223 R21 2.03979 -0.00092 0.00000 -0.00308 -0.00308 2.03671 R22 2.04959 -0.00027 0.00000 -0.00010 -0.00010 2.04949 R23 2.94566 0.00010 0.00000 -0.00425 -0.00424 2.94142 R24 2.04224 -0.00075 0.00000 -0.00338 -0.00338 2.03886 R25 2.05149 -0.00025 0.00000 -0.00059 -0.00059 2.05089 R26 2.64741 0.00052 0.00000 -0.00243 -0.00252 2.64489 R27 2.25182 -0.00048 0.00000 -0.00057 -0.00057 2.25125 R28 2.62158 0.00063 0.00000 0.00500 0.00490 2.62649 R29 2.25160 -0.00024 0.00000 -0.00058 -0.00058 2.25102 A1 2.08338 0.00016 0.00000 -0.00073 -0.00090 2.08248 A2 2.09638 -0.00008 0.00000 -0.00117 -0.00126 2.09512 A3 2.09110 -0.00016 0.00000 -0.00207 -0.00215 2.08895 A4 1.61683 -0.00053 0.00000 -0.01305 -0.01319 1.60364 A5 1.48845 -0.00060 0.00000 -0.02253 -0.02275 1.46570 A6 2.08313 0.00080 0.00000 0.00865 0.00834 2.09148 A7 2.10145 -0.00004 0.00000 -0.00088 -0.00076 2.10069 A8 1.66560 0.00017 0.00000 0.02991 0.03002 1.69563 A9 1.53521 -0.00061 0.00000 -0.02771 -0.02738 1.50783 A10 2.05092 0.00055 0.00000 0.04845 0.04861 2.09953 A11 2.02335 -0.00040 0.00000 -0.00609 -0.00588 2.01747 A12 1.68868 -0.00100 0.00000 -0.03385 -0.03380 1.65488 A13 1.55188 -0.00098 0.00000 -0.03893 -0.03845 1.51343 A14 2.07704 0.00090 0.00000 0.01146 0.01091 2.08795 A15 2.07372 -0.00004 0.00000 0.00330 0.00334 2.07705 A16 1.74151 0.00018 0.00000 0.01465 0.01459 1.75610 A17 1.46080 -0.00058 0.00000 -0.01457 -0.01430 1.44649 A18 2.15768 0.00040 0.00000 0.02245 0.02197 2.17965 A19 2.01053 -0.00010 0.00000 0.00349 0.00334 2.01386 A20 2.07809 0.00006 0.00000 -0.00191 -0.00182 2.07627 A21 2.09084 -0.00016 0.00000 -0.00172 -0.00197 2.08887 A22 2.09850 0.00000 0.00000 -0.00111 -0.00132 2.09718 A23 1.82588 0.00027 0.00000 0.01729 0.01714 1.84303 A24 1.69604 -0.00037 0.00000 0.00177 0.00187 1.69791 A25 2.17297 0.00094 0.00000 0.01853 0.01834 2.19131 A26 1.44723 -0.00155 0.00000 -0.06029 -0.05979 1.38745 A27 2.07550 0.00042 0.00000 0.00858 0.00778 2.08328 A28 2.20174 0.00043 0.00000 0.02847 0.02848 2.23022 A29 1.89177 -0.00032 0.00000 -0.00185 -0.00196 1.88981 A30 1.56554 -0.00059 0.00000 -0.00829 -0.00840 1.55714 A31 1.91444 -0.00032 0.00000 -0.01408 -0.01413 1.90031 A32 1.68381 -0.00012 0.00000 0.01500 0.01519 1.69900 A33 2.16431 0.00080 0.00000 0.02038 0.01985 2.18417 A34 2.33346 -0.00022 0.00000 -0.01319 -0.01331 2.32015 A35 1.87618 0.00008 0.00000 0.00032 0.00018 1.87635 A36 1.41471 -0.00116 0.00000 -0.03862 -0.03844 1.37627 A37 2.05131 0.00030 0.00000 0.01049 0.00983 2.06114 A38 1.53530 -0.00033 0.00000 0.01034 0.01039 1.54569 A39 1.94238 0.00027 0.00000 0.00399 0.00398 1.94636 A40 1.84836 -0.00024 0.00000 -0.00352 -0.00341 1.84494 A41 1.96826 0.00011 0.00000 0.00031 0.00016 1.96842 A42 1.85613 -0.00016 0.00000 -0.00163 -0.00165 1.85448 A43 1.94301 -0.00015 0.00000 -0.00024 -0.00020 1.94281 A44 1.89919 0.00015 0.00000 0.00071 0.00076 1.89995 A45 1.96630 0.00046 0.00000 0.00124 0.00126 1.96755 A46 1.93698 0.00020 0.00000 0.00318 0.00324 1.94021 A47 1.85057 -0.00037 0.00000 -0.00193 -0.00200 1.84857 A48 1.95219 -0.00032 0.00000 -0.00040 -0.00048 1.95171 A49 1.89348 0.00012 0.00000 0.00145 0.00151 1.89499 A50 1.85755 -0.00013 0.00000 -0.00399 -0.00399 1.85356 A51 1.86353 -0.00017 0.00000 -0.00104 -0.00108 1.86246 A52 2.29886 -0.00034 0.00000 -0.00276 -0.00274 2.29612 A53 2.12068 0.00050 0.00000 0.00385 0.00386 2.12454 A54 1.86657 -0.00031 0.00000 -0.00127 -0.00131 1.86526 A55 2.27873 -0.00018 0.00000 0.00190 0.00189 2.28062 A56 2.13704 0.00049 0.00000 -0.00012 -0.00014 2.13690 A57 1.92424 0.00069 0.00000 0.00154 0.00133 1.92557 D1 -1.14341 -0.00059 0.00000 -0.02342 -0.02339 -1.16680 D2 -1.51694 -0.00097 0.00000 -0.03944 -0.03948 -1.55642 D3 -3.00025 0.00018 0.00000 0.00659 0.00687 -2.99338 D4 0.56472 -0.00071 0.00000 0.00355 0.00363 0.56836 D5 1.82983 -0.00110 0.00000 -0.05054 -0.05060 1.77923 D6 1.45630 -0.00148 0.00000 -0.06655 -0.06669 1.38961 D7 -0.02701 -0.00033 0.00000 -0.02053 -0.02034 -0.04735 D8 -2.74522 -0.00122 0.00000 -0.02357 -0.02358 -2.76881 D9 0.02614 -0.00012 0.00000 -0.00647 -0.00657 0.01957 D10 2.97840 -0.00066 0.00000 -0.03478 -0.03490 2.94350 D11 -2.94761 0.00038 0.00000 0.02048 0.02046 -2.92715 D12 0.00465 -0.00016 0.00000 -0.00784 -0.00787 -0.00322 D13 1.00099 0.00037 0.00000 0.01372 0.01353 1.01452 D14 2.94160 -0.00002 0.00000 0.01642 0.01622 2.95782 D15 -1.10884 0.00047 0.00000 0.01310 0.01294 -1.09589 D16 0.83178 0.00007 0.00000 0.01581 0.01563 0.84740 D17 -0.51246 0.00060 0.00000 -0.00277 -0.00278 -0.51524 D18 -2.71691 0.00051 0.00000 -0.00576 -0.00573 -2.72263 D19 1.55613 0.00076 0.00000 -0.00154 -0.00150 1.55463 D20 1.16795 0.00008 0.00000 -0.00021 -0.00029 1.16765 D21 -1.03650 -0.00001 0.00000 -0.00320 -0.00324 -1.03974 D22 -3.04665 0.00024 0.00000 0.00102 0.00098 -3.04567 D23 1.25772 0.00016 0.00000 0.00080 0.00065 1.25837 D24 -0.94673 0.00007 0.00000 -0.00218 -0.00230 -0.94903 D25 -2.95687 0.00033 0.00000 0.00203 0.00192 -2.95495 D26 3.03866 -0.00054 0.00000 -0.00910 -0.00914 3.02951 D27 0.83421 -0.00063 0.00000 -0.01209 -0.01209 0.82212 D28 -1.17593 -0.00038 0.00000 -0.00787 -0.00787 -1.18380 D29 1.20796 0.00038 0.00000 0.00355 0.00351 1.21146 D30 -1.74345 0.00094 0.00000 0.03206 0.03204 -1.71141 D31 1.61548 0.00057 0.00000 0.00768 0.00770 1.62318 D32 -1.33593 0.00114 0.00000 0.03619 0.03624 -1.29969 D33 3.04981 -0.00072 0.00000 -0.03201 -0.03229 3.01752 D34 0.09840 -0.00016 0.00000 -0.00350 -0.00375 0.09465 D35 -0.62627 0.00077 0.00000 0.00583 0.00583 -0.62044 D36 2.70550 0.00134 0.00000 0.03434 0.03437 2.73987 D37 -1.00653 -0.00003 0.00000 -0.00669 -0.00689 -1.01341 D38 -2.94773 0.00002 0.00000 -0.00979 -0.00973 -2.95746 D39 1.10286 -0.00029 0.00000 -0.00891 -0.00925 1.09362 D40 -0.83834 -0.00024 0.00000 -0.01201 -0.01209 -0.85043 D41 2.80478 -0.00061 0.00000 -0.00045 -0.00045 2.80433 D42 -1.46849 -0.00080 0.00000 -0.00237 -0.00235 -1.47085 D43 0.60675 -0.00071 0.00000 -0.00357 -0.00351 0.60324 D44 1.00084 0.00047 0.00000 0.02966 0.02967 1.03051 D45 3.01075 0.00028 0.00000 0.02774 0.02777 3.03852 D46 -1.19720 0.00036 0.00000 0.02654 0.02661 -1.17059 D47 0.88715 0.00052 0.00000 0.03476 0.03470 0.92186 D48 2.89707 0.00033 0.00000 0.03284 0.03279 2.92986 D49 -1.31088 0.00041 0.00000 0.03164 0.03164 -1.27924 D50 -0.85160 0.00113 0.00000 0.03838 0.03837 -0.81323 D51 1.15831 0.00094 0.00000 0.03646 0.03646 1.19478 D52 -3.04963 0.00102 0.00000 0.03526 0.03531 -3.01433 D53 0.00136 0.00005 0.00000 -0.00189 -0.00192 -0.00056 D54 -1.97666 0.00162 0.00000 0.05833 0.05860 -1.91807 D55 -0.01035 0.00035 0.00000 0.00128 0.00156 -0.00879 D56 1.81287 -0.00019 0.00000 0.00955 0.00959 1.82246 D57 1.90829 -0.00145 0.00000 -0.05671 -0.05696 1.85133 D58 -0.06973 0.00012 0.00000 0.00351 0.00356 -0.06618 D59 1.89658 -0.00115 0.00000 -0.05355 -0.05348 1.84310 D60 -2.56339 -0.00169 0.00000 -0.04528 -0.04545 -2.60883 D61 0.01501 -0.00037 0.00000 -0.00803 -0.00835 0.00666 D62 -1.96302 0.00120 0.00000 0.05219 0.05217 -1.91085 D63 0.00329 -0.00008 0.00000 -0.00486 -0.00486 -0.00157 D64 1.82652 -0.00061 0.00000 0.00340 0.00316 1.82968 D65 -1.79406 0.00046 0.00000 -0.01014 -0.01021 -1.80427 D66 2.51110 0.00204 0.00000 0.05007 0.05030 2.56141 D67 -1.80577 0.00076 0.00000 -0.00698 -0.00673 -1.81250 D68 0.01745 0.00023 0.00000 0.00129 0.00130 0.01875 D69 -1.86242 -0.00015 0.00000 -0.00139 -0.00127 -1.86369 D70 1.26245 -0.00005 0.00000 0.00264 0.00272 1.26517 D71 2.64060 0.00192 0.00000 0.06506 0.06510 2.70570 D72 -0.51771 0.00202 0.00000 0.06908 0.06909 -0.44862 D73 0.02343 -0.00008 0.00000 0.01754 0.01752 0.04096 D74 -3.13488 0.00002 0.00000 0.02157 0.02151 -3.11337 D75 -2.21600 -0.00022 0.00000 -0.00938 -0.00933 -2.22533 D76 0.90887 -0.00012 0.00000 -0.00535 -0.00534 0.90353 D77 1.92013 -0.00066 0.00000 -0.02897 -0.02893 1.89120 D78 -1.17719 -0.00084 0.00000 -0.04233 -0.04232 -1.21951 D79 -0.05273 -0.00028 0.00000 -0.01972 -0.01966 -0.07239 D80 3.13313 -0.00047 0.00000 -0.03307 -0.03305 3.10008 D81 -2.59483 -0.00218 0.00000 -0.06942 -0.06929 -2.66412 D82 0.59103 -0.00236 0.00000 -0.08277 -0.08268 0.50835 D83 2.31272 -0.00064 0.00000 -0.02964 -0.02971 2.28302 D84 -0.78460 -0.00083 0.00000 -0.04299 -0.04310 -0.82769 D85 -0.05394 -0.00006 0.00000 0.00263 0.00251 -0.05143 D86 2.14232 0.00032 0.00000 0.00758 0.00748 2.14980 D87 -2.09724 0.00005 0.00000 0.00336 0.00327 -2.09397 D88 -2.25163 -0.00038 0.00000 -0.00277 -0.00280 -2.25443 D89 -0.05537 -0.00001 0.00000 0.00218 0.00218 -0.05320 D90 1.98825 -0.00027 0.00000 -0.00204 -0.00204 1.98621 D91 1.99147 -0.00019 0.00000 -0.00108 -0.00113 1.99034 D92 -2.09546 0.00018 0.00000 0.00387 0.00384 -2.09161 D93 -0.05183 -0.00008 0.00000 -0.00035 -0.00038 -0.05220 D94 -0.05830 -0.00013 0.00000 -0.03070 -0.03068 -0.08897 D95 3.09794 -0.00021 0.00000 -0.03416 -0.03412 3.06382 D96 0.06869 0.00027 0.00000 0.03153 0.03154 0.10023 D97 -3.11275 0.00041 0.00000 0.04361 0.04363 -3.06912 Item Value Threshold Converged? Maximum Force 0.004318 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.157849 0.001800 NO RMS Displacement 0.030898 0.001200 NO Predicted change in Energy=-3.304565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033535 -0.139186 0.148891 2 6 0 -0.110315 0.135194 1.482580 3 6 0 2.400770 0.039798 0.407793 4 6 0 1.313932 -0.177226 -0.407139 5 1 0 -0.803287 -0.497081 -0.419133 6 1 0 1.451856 -0.566876 -1.397289 7 6 0 0.935084 -1.892825 2.092174 8 1 0 0.117389 -2.489320 1.761780 9 6 0 2.185109 -1.854434 1.512213 10 1 0 2.501089 -2.461126 0.696184 11 1 0 3.392636 -0.099478 0.018822 12 1 0 -1.073136 0.032978 1.948536 13 6 0 2.281130 1.043412 1.546207 14 1 0 3.042628 0.887063 2.292722 15 1 0 2.483164 2.013339 1.105001 16 6 0 0.860925 1.066242 2.182834 17 1 0 0.893457 0.869458 3.243155 18 1 0 0.448631 2.064090 2.072554 19 6 0 1.083504 -1.601462 3.532216 20 6 0 3.169322 -1.560023 2.588916 21 8 0 2.441093 -1.341928 3.752477 22 8 0 0.285330 -1.554287 4.415344 23 8 0 4.356783 -1.473149 2.552659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369198 0.000000 3 C 2.388068 2.733097 0.000000 4 C 1.396436 2.386865 1.375657 0.000000 5 H 1.072852 2.120494 3.352317 2.141277 0.000000 6 H 2.141314 3.350661 2.127630 1.072961 2.459132 7 C 2.768463 2.361636 2.953034 3.055057 3.358079 8 H 2.851591 2.649127 3.666544 3.388466 3.094033 9 C 3.070829 3.037840 2.203263 2.693675 3.808282 10 H 3.432165 3.765465 2.519495 2.800511 4.002537 11 H 3.361853 3.803725 1.074474 2.123323 4.237413 12 H 2.119689 1.074517 3.800258 3.360280 2.441236 13 C 2.898743 2.558890 1.522348 2.498198 3.968540 14 H 3.834558 3.341060 2.163977 3.377921 4.905209 15 H 3.398263 3.224303 2.094696 2.907275 4.407488 16 C 2.504906 1.516744 2.564270 2.908503 3.461764 17 H 3.366199 2.155533 3.316565 3.820601 4.261305 18 H 2.954185 2.093114 3.268032 3.452698 3.786212 19 C 3.832437 2.939760 3.767087 4.195243 4.515838 20 C 4.219675 3.854057 2.812009 3.785624 5.095078 21 O 4.497638 3.720753 3.619075 4.464239 5.351831 22 O 4.502058 3.407636 4.803817 5.119635 5.067044 23 O 5.123283 4.866909 3.273445 4.438329 6.034118 6 7 8 9 10 6 H 0.000000 7 C 3.768494 0.000000 8 H 3.931451 1.064702 0.000000 9 C 3.265067 1.378547 2.177345 0.000000 10 H 3.011926 2.173505 2.611190 1.064811 0.000000 11 H 2.447541 3.681636 4.413217 2.601578 2.613629 12 H 4.234377 2.786090 2.795392 3.790628 4.534757 13 C 3.456138 3.275883 4.148306 2.899636 3.612853 14 H 4.273250 3.494244 4.498765 2.976632 3.748676 15 H 3.739326 4.316154 5.128566 3.900555 4.493138 16 C 3.979140 2.961385 3.656796 3.276209 4.164444 17 H 4.889640 2.992774 3.752085 3.476221 4.490471 18 H 4.468585 3.986753 4.576007 4.322518 5.156021 19 C 5.050354 1.476700 2.203659 2.314723 3.285065 20 C 4.452624 2.312862 3.295761 1.488168 2.200218 21 O 5.300885 2.308280 3.267871 2.312353 3.255324 22 O 6.010196 2.435961 2.818491 3.482444 4.423132 23 O 4.986183 3.477959 4.430638 2.438047 2.804675 11 12 13 14 15 11 H 0.000000 12 H 4.866668 0.000000 13 C 2.207838 3.526180 0.000000 14 H 2.503276 4.217515 1.077779 0.000000 15 H 2.543801 4.157000 1.084546 1.729791 0.000000 16 C 3.528656 2.205249 1.556533 2.191804 2.165727 17 H 4.192977 2.498645 2.198983 2.350014 2.899540 18 H 4.191182 2.540978 2.162608 2.857041 2.253454 19 C 4.464525 3.135368 3.517655 3.401069 4.573534 20 C 2.964531 4.576700 2.941768 2.468200 3.929597 21 O 4.048369 4.182628 3.253162 2.731507 4.274192 22 O 5.576847 3.232643 4.354675 4.250695 5.340112 23 O 3.039224 5.667222 3.413849 2.713885 4.214471 16 17 18 19 20 16 C 0.000000 17 H 1.078917 0.000000 18 H 1.085287 1.730700 0.000000 19 C 2.997836 2.495019 3.996242 0.000000 20 C 3.520066 3.392634 4.561028 2.289578 0.000000 21 O 3.280243 2.746782 4.288706 1.399614 1.389876 22 O 3.490356 2.760142 4.313697 1.191311 3.413690 23 O 4.336623 4.237832 5.293034 3.419116 1.191187 21 22 23 21 O 0.000000 22 O 2.265348 0.000000 23 O 2.264211 4.478047 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.320300 0.669655 -0.677249 2 6 0 1.461030 1.360285 0.134778 3 6 0 1.325427 -1.368675 0.069948 4 6 0 2.262681 -0.725321 -0.704701 5 1 0 2.900968 1.192061 -1.412727 6 1 0 2.797183 -1.264367 -1.462978 7 6 0 -0.408550 0.690806 -1.143421 8 1 0 -0.139645 1.298640 -1.975178 9 6 0 -0.398312 -0.687525 -1.121323 10 1 0 -0.174071 -1.312237 -1.953953 11 1 0 1.193719 -2.430546 -0.027922 12 1 0 1.402128 2.430802 0.063292 13 6 0 0.970911 -0.789901 1.432622 14 1 0 0.023890 -1.163406 1.786533 15 1 0 1.721789 -1.169238 2.117111 16 6 0 1.009627 0.765987 1.455217 17 1 0 0.066901 1.186153 1.769528 18 1 0 1.742508 1.082934 2.190252 19 6 0 -1.451649 1.161232 -0.209993 20 6 0 -1.464947 -1.128133 -0.181749 21 8 0 -2.001114 0.020965 0.387333 22 8 0 -1.825838 2.257092 0.069819 23 8 0 -1.834858 -2.220713 0.115506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1984199 0.8843736 0.6779340 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.8014298609 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.601824444 A.U. after 13 cycles Convg = 0.6967D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145093 0.002461515 -0.000206813 2 6 0.001047161 -0.003496467 -0.000831602 3 6 -0.001667767 0.000050777 -0.002353557 4 6 0.001220288 0.001920421 0.001093684 5 1 0.000330319 -0.001284502 0.000294736 6 1 -0.000001733 -0.001048973 0.000409805 7 6 0.001958588 -0.000920584 -0.000496647 8 1 -0.002228210 0.004597928 -0.001328598 9 6 -0.002012077 -0.003504672 0.004447204 10 1 -0.000175789 0.003346148 -0.003002063 11 1 -0.000099909 -0.001546063 0.000669194 12 1 0.000992390 -0.002578797 0.000395697 13 6 -0.000355660 -0.001559067 0.000077984 14 1 0.001206081 -0.000869730 0.000549917 15 1 -0.000334263 0.000139728 0.000057840 16 6 -0.000123652 -0.000691999 -0.000300112 17 1 0.000227932 -0.000683298 0.000677128 18 1 -0.000089208 0.000064046 0.000241040 19 6 0.000207107 0.001750053 0.000066590 20 6 -0.000190162 0.003303864 -0.000530919 21 8 -0.000047088 0.001861483 -0.000060024 22 8 -0.000297031 -0.000245273 0.000025897 23 8 0.000287590 -0.001066539 0.000103620 ------------------------------------------------------------------- Cartesian Forces: Max 0.004597928 RMS 0.001540630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002623318 RMS 0.000692073 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04074 0.00001 0.00173 0.00334 0.00651 Eigenvalues --- 0.00819 0.01248 0.01362 0.01690 0.01850 Eigenvalues --- 0.01962 0.02116 0.02405 0.02587 0.02793 Eigenvalues --- 0.03197 0.03493 0.03690 0.03992 0.04030 Eigenvalues --- 0.04459 0.04753 0.06034 0.06196 0.06586 Eigenvalues --- 0.06696 0.07186 0.07758 0.07974 0.08446 Eigenvalues --- 0.09020 0.11542 0.11961 0.12217 0.12443 Eigenvalues --- 0.13892 0.15521 0.16381 0.19078 0.22090 Eigenvalues --- 0.22466 0.22559 0.23630 0.23642 0.24420 Eigenvalues --- 0.24795 0.25630 0.25866 0.27299 0.29101 Eigenvalues --- 0.29275 0.29580 0.30282 0.30480 0.31084 Eigenvalues --- 0.31313 0.35374 0.35472 0.37378 0.41147 Eigenvalues --- 0.53406 0.85602 0.86935 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R5 R19 1 -0.44821 -0.42039 -0.30450 -0.25345 -0.24045 R10 D8 D36 D60 D66 1 -0.21668 0.12848 -0.12343 0.12322 -0.12307 RFO step: Lambda0=9.505599427D-06 Lambda=-4.68710636D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.03382349 RMS(Int)= 0.00052660 Iteration 2 RMS(Cart)= 0.00055048 RMS(Int)= 0.00019538 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00019538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58741 -0.00042 0.00000 -0.00190 -0.00185 2.58556 R2 2.63888 -0.00006 0.00000 -0.00241 -0.00235 2.63653 R3 2.02740 0.00001 0.00000 0.00013 0.00013 2.02752 R4 4.46285 -0.00230 0.00000 -0.11340 -0.11350 4.34935 R5 5.00613 -0.00246 0.00000 -0.16774 -0.16746 4.83866 R6 2.03054 0.00041 0.00000 -0.00001 -0.00012 2.03043 R7 2.86623 -0.00044 0.00000 0.00187 0.00175 2.86798 R8 2.59962 -0.00191 0.00000 -0.01273 -0.01273 2.58688 R9 4.16356 -0.00104 0.00000 0.07548 0.07509 4.23865 R10 4.76115 -0.00123 0.00000 0.02821 0.02851 4.78967 R11 2.03046 0.00004 0.00000 -0.00120 -0.00112 2.02934 R12 2.87682 -0.00103 0.00000 -0.00495 -0.00488 2.87194 R13 2.02760 0.00000 0.00000 0.00007 0.00007 2.02768 R14 2.01200 0.00075 0.00000 -0.00138 -0.00154 2.01046 R15 2.60508 -0.00262 0.00000 -0.01476 -0.01458 2.59050 R16 5.26495 -0.00207 0.00000 -0.15125 -0.15123 5.11371 R17 2.79056 0.00051 0.00000 0.00212 0.00209 2.79265 R18 2.01220 0.00123 0.00000 -0.00119 -0.00124 2.01096 R19 4.91627 -0.00068 0.00000 0.04404 0.04397 4.96024 R20 2.81223 0.00036 0.00000 -0.00743 -0.00728 2.80495 R21 2.03671 0.00136 0.00000 0.00337 0.00337 2.04007 R22 2.04949 0.00004 0.00000 0.00045 0.00045 2.04995 R23 2.94142 0.00010 0.00000 0.00447 0.00443 2.94585 R24 2.03886 0.00080 0.00000 0.00172 0.00172 2.04058 R25 2.05089 0.00007 0.00000 -0.00054 -0.00054 2.05036 R26 2.64489 0.00015 0.00000 -0.00448 -0.00469 2.64020 R27 2.25125 0.00021 0.00000 0.00017 0.00017 2.25142 R28 2.62649 0.00015 0.00000 0.00576 0.00567 2.63215 R29 2.25102 0.00021 0.00000 0.00008 0.00008 2.25110 A1 2.08248 -0.00004 0.00000 -0.00036 -0.00034 2.08213 A2 2.09512 0.00001 0.00000 -0.00148 -0.00165 2.09347 A3 2.08895 -0.00011 0.00000 -0.00286 -0.00304 2.08591 A4 1.60364 0.00075 0.00000 0.03023 0.03049 1.63413 A5 1.46570 0.00069 0.00000 0.02728 0.02701 1.49271 A6 2.09148 -0.00030 0.00000 -0.00471 -0.00449 2.08699 A7 2.10069 -0.00003 0.00000 -0.00098 -0.00103 2.09966 A8 1.69563 -0.00134 0.00000 -0.00756 -0.00777 1.68786 A9 1.50783 -0.00049 0.00000 -0.03991 -0.03978 1.46805 A10 2.09953 -0.00098 0.00000 0.00611 0.00614 2.10568 A11 2.01747 0.00059 0.00000 0.00711 0.00692 2.02439 A12 1.65488 0.00063 0.00000 0.00308 0.00302 1.65790 A13 1.51343 0.00036 0.00000 0.00851 0.00861 1.52204 A14 2.08795 -0.00038 0.00000 0.00313 0.00259 2.09054 A15 2.07705 0.00046 0.00000 0.00984 0.00967 2.08673 A16 1.75610 -0.00166 0.00000 -0.03830 -0.03816 1.71794 A17 1.44649 -0.00014 0.00000 -0.01567 -0.01563 1.43086 A18 2.17965 -0.00125 0.00000 -0.04188 -0.04196 2.13769 A19 2.01386 0.00032 0.00000 0.01040 0.00975 2.02362 A20 2.07627 0.00022 0.00000 0.00042 0.00042 2.07669 A21 2.08887 -0.00019 0.00000 -0.00313 -0.00324 2.08563 A22 2.09718 -0.00015 0.00000 -0.00174 -0.00187 2.09531 A23 1.84303 0.00033 0.00000 0.02223 0.02206 1.86509 A24 1.69791 -0.00125 0.00000 -0.03436 -0.03428 1.66363 A25 2.19131 -0.00019 0.00000 0.01313 0.01269 2.20400 A26 1.38745 -0.00066 0.00000 -0.04617 -0.04588 1.34157 A27 2.08328 0.00063 0.00000 0.01022 0.00932 2.09260 A28 2.23022 0.00057 0.00000 0.03622 0.03631 2.26653 A29 1.88981 0.00023 0.00000 0.00099 0.00109 1.89090 A30 1.55714 -0.00097 0.00000 -0.03325 -0.03282 1.52431 A31 1.90031 0.00037 0.00000 -0.01734 -0.01739 1.88292 A32 1.69900 -0.00132 0.00000 -0.02371 -0.02388 1.67512 A33 2.18417 -0.00038 0.00000 0.01708 0.01636 2.20052 A34 2.32015 0.00042 0.00000 -0.02065 -0.02073 2.29941 A35 1.87635 0.00041 0.00000 0.00346 0.00306 1.87941 A36 1.37627 -0.00052 0.00000 -0.02297 -0.02273 1.35354 A37 2.06114 0.00084 0.00000 0.01745 0.01631 2.07746 A38 1.54569 -0.00103 0.00000 -0.01275 -0.01273 1.53296 A39 1.94636 -0.00052 0.00000 -0.00414 -0.00415 1.94221 A40 1.84494 0.00016 0.00000 0.00490 0.00484 1.84979 A41 1.96842 0.00004 0.00000 -0.00205 -0.00193 1.96649 A42 1.85448 0.00016 0.00000 0.00219 0.00222 1.85669 A43 1.94281 0.00050 0.00000 0.00298 0.00285 1.94567 A44 1.89995 -0.00035 0.00000 -0.00357 -0.00351 1.89644 A45 1.96755 -0.00016 0.00000 -0.00250 -0.00257 1.96498 A46 1.94021 -0.00030 0.00000 0.00046 0.00046 1.94067 A47 1.84857 0.00032 0.00000 0.00497 0.00502 1.85359 A48 1.95171 0.00029 0.00000 -0.00110 -0.00110 1.95061 A49 1.89499 -0.00018 0.00000 -0.00128 -0.00124 1.89376 A50 1.85356 0.00004 0.00000 -0.00011 -0.00013 1.85343 A51 1.86246 -0.00001 0.00000 -0.00158 -0.00168 1.86078 A52 2.29612 -0.00028 0.00000 -0.00299 -0.00296 2.29316 A53 2.12454 0.00029 0.00000 0.00447 0.00450 2.12904 A54 1.86526 -0.00006 0.00000 -0.00146 -0.00127 1.86398 A55 2.28062 -0.00009 0.00000 0.00369 0.00360 2.28421 A56 2.13690 0.00016 0.00000 -0.00224 -0.00234 2.13457 A57 1.92557 -0.00060 0.00000 -0.00388 -0.00406 1.92151 D1 -1.16680 0.00078 0.00000 -0.00123 -0.00113 -1.16793 D2 -1.55642 0.00040 0.00000 -0.01606 -0.01618 -1.57259 D3 -2.99338 0.00050 0.00000 0.01349 0.01342 -2.97996 D4 0.56836 -0.00034 0.00000 0.00795 0.00800 0.57635 D5 1.77923 -0.00001 0.00000 -0.02889 -0.02876 1.75046 D6 1.38961 -0.00040 0.00000 -0.04372 -0.04381 1.34580 D7 -0.04735 -0.00029 0.00000 -0.01417 -0.01422 -0.06157 D8 -2.76881 -0.00113 0.00000 -0.01971 -0.01964 -2.78845 D9 0.01957 -0.00018 0.00000 -0.01167 -0.01162 0.00795 D10 2.94350 -0.00083 0.00000 -0.03477 -0.03471 2.90879 D11 -2.92715 0.00060 0.00000 0.01573 0.01574 -2.91141 D12 -0.00322 -0.00005 0.00000 -0.00736 -0.00735 -0.01057 D13 1.01452 -0.00059 0.00000 -0.00468 -0.00439 1.01013 D14 2.95782 -0.00071 0.00000 -0.01017 -0.01029 2.94753 D15 -1.09589 -0.00053 0.00000 -0.00784 -0.00754 -1.10344 D16 0.84740 -0.00065 0.00000 -0.01333 -0.01344 0.83396 D17 -0.51524 0.00039 0.00000 -0.00769 -0.00777 -0.52301 D18 -2.72263 0.00037 0.00000 -0.00461 -0.00463 -2.72727 D19 1.55463 0.00028 0.00000 -0.00749 -0.00753 1.54710 D20 1.16765 0.00045 0.00000 0.02308 0.02316 1.19081 D21 -1.03974 0.00043 0.00000 0.02616 0.02630 -1.01344 D22 -3.04567 0.00035 0.00000 0.02328 0.02341 -3.02226 D23 1.25837 0.00060 0.00000 0.03317 0.03305 1.29142 D24 -0.94903 0.00058 0.00000 0.03625 0.03618 -0.91284 D25 -2.95495 0.00050 0.00000 0.03337 0.03329 -2.92166 D26 3.02951 -0.00022 0.00000 -0.01037 -0.01046 3.01906 D27 0.82212 -0.00024 0.00000 -0.00729 -0.00732 0.81480 D28 -1.18380 -0.00032 0.00000 -0.01017 -0.01021 -1.19402 D29 1.21146 -0.00096 0.00000 -0.02788 -0.02786 1.18360 D30 -1.71141 -0.00030 0.00000 -0.00449 -0.00447 -1.71588 D31 1.62318 -0.00060 0.00000 -0.02835 -0.02847 1.59470 D32 -1.29969 0.00006 0.00000 -0.00497 -0.00508 -1.30477 D33 3.01752 -0.00049 0.00000 -0.04204 -0.04197 2.97555 D34 0.09465 0.00017 0.00000 -0.01865 -0.01858 0.07607 D35 -0.62044 0.00049 0.00000 0.01269 0.01274 -0.60770 D36 2.73987 0.00115 0.00000 0.03607 0.03614 2.77601 D37 -1.01341 0.00034 0.00000 0.01135 0.01153 -1.00188 D38 -2.95746 0.00035 0.00000 0.02220 0.02220 -2.93526 D39 1.09362 0.00065 0.00000 0.01438 0.01465 1.10826 D40 -0.85043 0.00065 0.00000 0.02523 0.02532 -0.82512 D41 2.80433 -0.00019 0.00000 -0.01432 -0.01446 2.78988 D42 -1.47085 -0.00017 0.00000 -0.01099 -0.01115 -1.48200 D43 0.60324 -0.00047 0.00000 -0.01336 -0.01342 0.58981 D44 1.03051 -0.00008 0.00000 0.00219 0.00233 1.03284 D45 3.03852 -0.00005 0.00000 0.00552 0.00564 3.04415 D46 -1.17059 -0.00036 0.00000 0.00315 0.00337 -1.16722 D47 0.92186 -0.00013 0.00000 -0.00193 -0.00186 0.91999 D48 2.92986 -0.00011 0.00000 0.00139 0.00144 2.93131 D49 -1.27924 -0.00041 0.00000 -0.00097 -0.00083 -1.28007 D50 -0.81323 0.00055 0.00000 0.03614 0.03624 -0.77699 D51 1.19478 0.00058 0.00000 0.03947 0.03954 1.23432 D52 -3.01433 0.00027 0.00000 0.03710 0.03727 -2.97706 D53 -0.00056 -0.00008 0.00000 -0.00557 -0.00548 -0.00604 D54 -1.91807 0.00054 0.00000 0.02997 0.03012 -1.88795 D55 -0.00879 -0.00039 0.00000 -0.01102 -0.01118 -0.01997 D56 1.82246 -0.00125 0.00000 -0.03815 -0.03823 1.78423 D57 1.85133 -0.00042 0.00000 -0.02754 -0.02757 1.82377 D58 -0.06618 0.00019 0.00000 0.00800 0.00803 -0.05814 D59 1.84310 -0.00073 0.00000 -0.03299 -0.03326 1.80984 D60 -2.60883 -0.00159 0.00000 -0.06013 -0.06032 -2.66915 D61 0.00666 0.00028 0.00000 -0.00220 -0.00196 0.00471 D62 -1.91085 0.00089 0.00000 0.03334 0.03364 -1.87720 D63 -0.00157 -0.00004 0.00000 -0.00765 -0.00765 -0.00922 D64 1.82968 -0.00089 0.00000 -0.03478 -0.03471 1.79497 D65 -1.80427 0.00110 0.00000 0.02336 0.02349 -1.78078 D66 2.56141 0.00171 0.00000 0.05890 0.05909 2.62050 D67 -1.81250 0.00079 0.00000 0.01791 0.01780 -1.79471 D68 0.01875 -0.00007 0.00000 -0.00923 -0.00926 0.00949 D69 -1.86369 0.00032 0.00000 0.01169 0.01182 -1.85187 D70 1.26517 -0.00006 0.00000 0.00216 0.00232 1.26749 D71 2.70570 0.00138 0.00000 0.07091 0.07112 2.77682 D72 -0.44862 0.00100 0.00000 0.06139 0.06162 -0.38700 D73 0.04096 0.00024 0.00000 0.02246 0.02252 0.06348 D74 -3.11337 -0.00014 0.00000 0.01294 0.01302 -3.10035 D75 -2.22533 -0.00003 0.00000 -0.00314 -0.00355 -2.22888 D76 0.90353 -0.00042 0.00000 -0.01266 -0.01305 0.89047 D77 1.89120 -0.00015 0.00000 -0.03429 -0.03431 1.85688 D78 -1.21951 -0.00016 0.00000 -0.03371 -0.03367 -1.25318 D79 -0.07239 -0.00013 0.00000 -0.00709 -0.00706 -0.07945 D80 3.10008 -0.00015 0.00000 -0.00650 -0.00641 3.09367 D81 -2.66412 -0.00129 0.00000 -0.06992 -0.07019 -2.73432 D82 0.50835 -0.00131 0.00000 -0.06933 -0.06955 0.43880 D83 2.28302 0.00001 0.00000 -0.03389 -0.03392 2.24909 D84 -0.82769 -0.00001 0.00000 -0.03331 -0.03328 -0.86097 D85 -0.05143 0.00018 0.00000 0.01206 0.01209 -0.03933 D86 2.14980 -0.00011 0.00000 0.00979 0.00977 2.15957 D87 -2.09397 0.00000 0.00000 0.00822 0.00821 -2.08576 D88 -2.25443 0.00045 0.00000 0.01683 0.01689 -2.23754 D89 -0.05320 0.00016 0.00000 0.01456 0.01457 -0.03863 D90 1.98621 0.00027 0.00000 0.01299 0.01301 1.99922 D91 1.99034 0.00018 0.00000 0.01461 0.01468 2.00502 D92 -2.09161 -0.00011 0.00000 0.01234 0.01235 -2.07926 D93 -0.05220 -0.00001 0.00000 0.01076 0.01079 -0.04141 D94 -0.08897 -0.00029 0.00000 -0.02703 -0.02696 -0.11594 D95 3.06382 0.00005 0.00000 -0.01859 -0.01850 3.04532 D96 0.10023 0.00024 0.00000 0.02154 0.02153 0.12176 D97 -3.06912 0.00024 0.00000 0.02114 0.02108 -3.04804 Item Value Threshold Converged? Maximum Force 0.002623 0.000450 NO RMS Force 0.000692 0.000300 NO Maximum Displacement 0.175959 0.001800 NO RMS Displacement 0.033962 0.001200 NO Predicted change in Energy=-2.203797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038346 -0.142079 0.148742 2 6 0 -0.092337 0.093240 1.490225 3 6 0 2.400261 0.053934 0.382103 4 6 0 1.311911 -0.157810 -0.420766 5 1 0 -0.796908 -0.511959 -0.414014 6 1 0 1.442880 -0.548711 -1.411408 7 6 0 0.931418 -1.880514 2.084760 8 1 0 0.095330 -2.447096 1.750397 9 6 0 2.180240 -1.866685 1.519578 10 1 0 2.502098 -2.459046 0.696210 11 1 0 3.388654 -0.105629 -0.006278 12 1 0 -1.048718 -0.040242 1.961365 13 6 0 2.293059 1.018891 1.551314 14 1 0 3.065417 0.835336 2.282902 15 1 0 2.486347 2.005254 1.143289 16 6 0 0.877179 1.017673 2.203521 17 1 0 0.922944 0.795870 3.259332 18 1 0 0.459557 2.015743 2.121823 19 6 0 1.065152 -1.539639 3.516481 20 6 0 3.154329 -1.526773 2.586723 21 8 0 2.414330 -1.248815 3.733564 22 8 0 0.256580 -1.471446 4.388834 23 8 0 4.342558 -1.446325 2.560798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368221 0.000000 3 C 2.381495 2.728099 0.000000 4 C 1.395190 2.384706 1.368919 0.000000 5 H 1.072919 2.118681 3.343041 2.138361 0.000000 6 H 2.138255 3.344916 2.120481 1.073000 2.452101 7 C 2.750981 2.301576 2.966249 3.064335 3.332255 8 H 2.807427 2.560511 3.666073 3.381545 3.037354 9 C 3.072648 3.001129 2.242998 2.727487 3.799667 10 H 3.426095 3.725012 2.534582 2.821323 3.988381 11 H 3.354090 3.794254 1.073881 2.118344 4.224959 12 H 2.116053 1.074456 3.794522 3.355733 2.434820 13 C 2.898067 2.559428 1.519767 2.497274 3.969120 14 H 3.830553 3.339229 2.160107 3.372083 4.899603 15 H 3.404831 3.228897 2.096298 2.916233 4.420556 16 C 2.504153 1.517672 2.562447 2.908202 3.463211 17 H 3.367200 2.157365 3.318341 3.821508 4.261664 18 H 2.954093 2.097504 3.262155 3.451898 3.794528 19 C 3.788030 2.848120 3.761160 4.179983 4.469025 20 C 4.191716 3.790460 2.815601 3.783326 5.064242 21 O 4.440846 3.621748 3.595782 4.434420 5.296924 22 O 4.448957 3.312389 4.793334 5.096235 5.009771 23 O 5.103460 4.815047 3.281769 4.442388 6.011377 6 7 8 9 10 6 H 0.000000 7 C 3.776041 0.000000 8 H 3.926419 1.063888 0.000000 9 C 3.297186 1.370832 2.176466 0.000000 10 H 3.035354 2.174812 2.627544 1.064152 0.000000 11 H 2.440644 3.682481 4.406173 2.624846 2.611139 12 H 4.224003 2.706061 2.673257 3.735939 4.478786 13 C 3.458020 3.247335 4.108858 2.887955 3.587611 14 H 4.265694 3.459633 4.458626 2.943998 3.699714 15 H 3.760058 4.289915 5.090085 3.902206 4.486659 16 C 3.980112 2.901126 3.580675 3.238096 4.123097 17 H 4.888154 2.922794 3.671329 3.420049 4.433712 18 H 4.475162 3.924901 4.493056 4.289138 5.121337 19 C 5.040705 1.477804 2.209771 2.310412 3.296066 20 C 4.457658 2.306173 3.302107 1.484314 2.206486 21 O 5.282480 2.305781 3.278200 2.310475 3.270762 22 O 5.991791 2.435467 2.817667 3.476969 4.433191 23 O 4.999226 3.471456 4.438157 2.436485 2.808841 11 12 13 14 15 11 H 0.000000 12 H 4.854499 0.000000 13 C 2.211553 3.529501 0.000000 14 H 2.496046 4.218546 1.079560 0.000000 15 H 2.567390 4.165332 1.084785 1.732844 0.000000 16 C 3.528814 2.210634 1.558875 2.197256 2.165371 17 H 4.190064 2.504247 2.200972 2.354817 2.895596 18 H 4.196265 2.554939 2.163544 2.865278 2.250671 19 C 4.457003 3.022421 3.451914 3.341150 4.496455 20 C 2.966179 4.501828 2.879977 2.383228 3.873619 21 O 4.030211 4.073578 3.149510 2.621454 4.159769 22 O 5.567078 3.105601 4.289585 4.200685 5.252891 23 O 3.049144 5.603771 3.361070 2.629504 4.167523 16 17 18 19 20 16 C 0.000000 17 H 1.079828 0.000000 18 H 1.085001 1.731112 0.000000 19 C 2.880806 2.353923 3.866855 0.000000 20 C 3.436053 3.290312 4.475194 2.286761 0.000000 21 O 3.137010 2.574852 4.132334 1.397134 1.392876 22 O 3.369933 2.619262 4.164256 1.191402 3.412860 23 O 4.267058 4.148391 5.220758 3.415176 1.191231 21 22 23 21 O 0.000000 22 O 2.266015 0.000000 23 O 2.265493 4.476334 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.314179 0.689723 -0.627968 2 6 0 1.395475 1.362256 0.130788 3 6 0 1.354513 -1.365340 0.098171 4 6 0 2.297967 -0.705300 -0.642222 5 1 0 2.897809 1.219002 -1.356250 6 1 0 2.861662 -1.232632 -1.387538 7 6 0 -0.384986 0.681966 -1.159333 8 1 0 -0.076969 1.307004 -1.963267 9 6 0 -0.381712 -0.688833 -1.150387 10 1 0 -0.116961 -1.320235 -1.965039 11 1 0 1.229579 -2.425373 -0.019905 12 1 0 1.304405 2.428273 0.031942 13 6 0 0.908733 -0.787708 1.431330 14 1 0 -0.047756 -1.188178 1.731669 15 1 0 1.629567 -1.135477 2.163594 16 6 0 0.902653 0.771137 1.438853 17 1 0 -0.066242 1.166419 1.705354 18 1 0 1.590548 1.114484 2.204451 19 6 0 -1.423281 1.150657 -0.217963 20 6 0 -1.435278 -1.136037 -0.205297 21 8 0 -1.954616 0.010804 0.390645 22 8 0 -1.795768 2.247201 0.061826 23 8 0 -1.811518 -2.229057 0.082424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2039185 0.9069743 0.6899593 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.4535488262 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603045590 A.U. after 14 cycles Convg = 0.9660D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002580948 0.001613759 0.001162231 2 6 -0.000326465 -0.000571104 -0.001012923 3 6 0.001139012 0.000646884 -0.000623992 4 6 0.002031625 -0.001032630 -0.000886331 5 1 0.000043808 -0.000501860 0.000035493 6 1 -0.000058873 -0.000200521 -0.000038450 7 6 -0.002403923 -0.001548168 -0.000134012 8 1 -0.000642469 0.001623297 -0.000157694 9 6 0.001360727 -0.003093995 0.002841762 10 1 -0.000307198 0.002533442 -0.002077810 11 1 0.000342537 -0.000189316 0.000443871 12 1 0.000967760 -0.001292426 0.000950985 13 6 -0.000061468 -0.000159496 0.000801129 14 1 -0.000370886 0.001154669 -0.000753656 15 1 -0.000095135 -0.000096993 0.000009964 16 6 0.000214586 0.000883859 0.000167326 17 1 -0.000065356 0.001653096 -0.001225241 18 1 -0.000140683 -0.000082024 -0.000144694 19 6 -0.000354055 -0.000232259 0.001247500 20 6 0.001105820 0.001343867 -0.000860358 21 8 0.000026507 -0.000790134 0.000202285 22 8 0.000058865 -0.000661440 -0.000239613 23 8 0.000116212 -0.001000507 0.000292230 ------------------------------------------------------------------- Cartesian Forces: Max 0.003093995 RMS 0.001087184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002420977 RMS 0.000641957 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04088 -0.00047 0.00107 0.00446 0.00652 Eigenvalues --- 0.00870 0.01163 0.01356 0.01699 0.01880 Eigenvalues --- 0.01959 0.02140 0.02494 0.02583 0.03025 Eigenvalues --- 0.03194 0.03507 0.03686 0.03995 0.04037 Eigenvalues --- 0.04610 0.04756 0.06107 0.06445 0.06491 Eigenvalues --- 0.06747 0.07309 0.07757 0.08034 0.08660 Eigenvalues --- 0.08998 0.11476 0.11988 0.12284 0.12318 Eigenvalues --- 0.13842 0.15734 0.16361 0.19062 0.22063 Eigenvalues --- 0.22441 0.22538 0.23591 0.23609 0.24382 Eigenvalues --- 0.24757 0.25652 0.25883 0.27251 0.29091 Eigenvalues --- 0.29276 0.29655 0.30338 0.30481 0.31070 Eigenvalues --- 0.31304 0.35374 0.35473 0.37358 0.41139 Eigenvalues --- 0.53481 0.85600 0.86931 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R10 1 -0.43754 -0.42220 -0.26633 -0.25136 -0.22590 R5 D60 D66 D81 D8 1 -0.21427 0.13503 -0.13477 0.13393 0.13006 RFO step: Lambda0=5.829419907D-05 Lambda=-2.61930404D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.03739134 RMS(Int)= 0.00080645 Iteration 2 RMS(Cart)= 0.00085350 RMS(Int)= 0.00025322 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00025322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58556 -0.00059 0.00000 0.00396 0.00367 2.58924 R2 2.63653 0.00212 0.00000 0.00104 0.00079 2.63732 R3 2.02752 0.00012 0.00000 0.00021 0.00021 2.02773 R4 4.34935 0.00147 0.00000 -0.11054 -0.11072 4.23862 R5 4.83866 -0.00039 0.00000 -0.16916 -0.16932 4.66934 R6 2.03043 -0.00006 0.00000 -0.00225 -0.00200 2.02843 R7 2.86798 0.00103 0.00000 0.00525 0.00541 2.87340 R8 2.58688 0.00021 0.00000 -0.00217 -0.00213 2.58475 R9 4.23865 0.00163 0.00000 0.08087 0.08095 4.31960 R10 4.78967 -0.00061 0.00000 0.01510 0.01488 4.80455 R11 2.02934 -0.00017 0.00000 -0.00020 -0.00011 2.02923 R12 2.87194 0.00057 0.00000 -0.00433 -0.00421 2.86773 R13 2.02768 0.00010 0.00000 0.00020 0.00020 2.02788 R14 2.01046 -0.00071 0.00000 -0.00303 -0.00288 2.00758 R15 2.59050 0.00242 0.00000 -0.00092 -0.00109 2.58941 R16 5.11371 -0.00024 0.00000 -0.14947 -0.14951 4.96420 R17 2.79265 0.00056 0.00000 0.00463 0.00455 2.79720 R18 2.01096 -0.00013 0.00000 0.00048 0.00076 2.01172 R19 4.96024 0.00056 0.00000 0.06368 0.06381 5.02405 R20 2.80495 0.00033 0.00000 -0.00502 -0.00497 2.79997 R21 2.04007 -0.00097 0.00000 -0.00162 -0.00162 2.03845 R22 2.04995 -0.00011 0.00000 0.00003 0.00003 2.04997 R23 2.94585 -0.00001 0.00000 -0.00152 -0.00116 2.94469 R24 2.04058 -0.00154 0.00000 -0.00447 -0.00447 2.03611 R25 2.05036 -0.00001 0.00000 -0.00072 -0.00072 2.04963 R26 2.64020 0.00039 0.00000 -0.00416 -0.00415 2.63606 R27 2.25142 -0.00025 0.00000 -0.00066 -0.00066 2.25076 R28 2.63215 0.00043 0.00000 0.00725 0.00732 2.63947 R29 2.25110 0.00004 0.00000 -0.00048 -0.00048 2.25063 A1 2.08213 -0.00012 0.00000 -0.00367 -0.00381 2.07832 A2 2.09347 0.00005 0.00000 0.00155 0.00145 2.09491 A3 2.08591 0.00004 0.00000 -0.00265 -0.00271 2.08320 A4 1.63413 -0.00056 0.00000 -0.00090 -0.00066 1.63347 A5 1.49271 -0.00053 0.00000 -0.02024 -0.02034 1.47237 A6 2.08699 0.00099 0.00000 0.00634 0.00564 2.09263 A7 2.09966 -0.00044 0.00000 -0.01181 -0.01197 2.08769 A8 1.68786 0.00167 0.00000 0.04964 0.04965 1.73751 A9 1.46805 -0.00052 0.00000 -0.02425 -0.02407 1.44398 A10 2.10568 0.00159 0.00000 0.06878 0.06887 2.17455 A11 2.02439 -0.00062 0.00000 -0.00318 -0.00254 2.02185 A12 1.65790 -0.00089 0.00000 -0.02280 -0.02255 1.63534 A13 1.52204 -0.00100 0.00000 -0.01408 -0.01374 1.50830 A14 2.09054 0.00093 0.00000 0.00818 0.00770 2.09823 A15 2.08673 -0.00036 0.00000 0.00381 0.00361 2.09034 A16 1.71794 0.00157 0.00000 -0.00184 -0.00204 1.71590 A17 1.43086 -0.00016 0.00000 -0.00989 -0.00985 1.42102 A18 2.13769 0.00169 0.00000 -0.00401 -0.00443 2.13326 A19 2.02362 -0.00062 0.00000 0.00129 0.00145 2.02507 A20 2.07669 -0.00009 0.00000 0.00030 0.00055 2.07724 A21 2.08563 0.00002 0.00000 -0.00316 -0.00337 2.08226 A22 2.09531 0.00011 0.00000 0.00018 0.00006 2.09537 A23 1.86509 -0.00040 0.00000 0.01405 0.01357 1.87866 A24 1.66363 0.00140 0.00000 0.02198 0.02242 1.68606 A25 2.20400 0.00086 0.00000 0.01204 0.01272 2.21672 A26 1.34157 -0.00053 0.00000 -0.03247 -0.03223 1.30934 A27 2.09260 -0.00044 0.00000 -0.00804 -0.00826 2.08434 A28 2.26653 -0.00031 0.00000 0.02847 0.02798 2.29452 A29 1.89090 -0.00046 0.00000 -0.00167 -0.00210 1.88881 A30 1.52431 0.00081 0.00000 -0.00226 -0.00234 1.52198 A31 1.88292 -0.00006 0.00000 -0.01274 -0.01313 1.86979 A32 1.67512 0.00099 0.00000 0.01437 0.01486 1.68998 A33 2.20052 0.00044 0.00000 0.00957 0.00935 2.20988 A34 2.29941 -0.00010 0.00000 -0.01838 -0.01882 2.28059 A35 1.87941 0.00003 0.00000 0.00341 0.00302 1.88243 A36 1.35354 -0.00072 0.00000 -0.03246 -0.03250 1.32103 A37 2.07746 -0.00027 0.00000 0.00596 0.00582 2.08328 A38 1.53296 0.00040 0.00000 0.02173 0.02209 1.55505 A39 1.94221 0.00052 0.00000 -0.00037 -0.00039 1.94182 A40 1.84979 -0.00035 0.00000 0.00161 0.00177 1.85156 A41 1.96649 0.00008 0.00000 -0.00288 -0.00310 1.96339 A42 1.85669 -0.00021 0.00000 0.00019 0.00015 1.85684 A43 1.94567 -0.00046 0.00000 0.00133 0.00144 1.94710 A44 1.89644 0.00041 0.00000 0.00033 0.00037 1.89680 A45 1.96498 0.00024 0.00000 0.00171 0.00153 1.96651 A46 1.94067 0.00059 0.00000 0.00839 0.00856 1.94923 A47 1.85359 -0.00036 0.00000 -0.00611 -0.00616 1.84743 A48 1.95061 -0.00081 0.00000 -0.00336 -0.00345 1.94716 A49 1.89376 0.00057 0.00000 0.00064 0.00082 1.89457 A50 1.85343 -0.00023 0.00000 -0.00186 -0.00188 1.85155 A51 1.86078 0.00004 0.00000 -0.00193 -0.00229 1.85849 A52 2.29316 -0.00034 0.00000 -0.00389 -0.00373 2.28943 A53 2.12904 0.00030 0.00000 0.00599 0.00615 2.13519 A54 1.86398 -0.00015 0.00000 -0.00173 -0.00188 1.86210 A55 2.28421 0.00012 0.00000 0.00473 0.00477 2.28898 A56 2.13457 0.00005 0.00000 -0.00265 -0.00261 2.13196 A57 1.92151 0.00058 0.00000 0.00022 0.00000 1.92151 D1 -1.16793 -0.00075 0.00000 -0.02846 -0.02834 -1.19627 D2 -1.57259 -0.00064 0.00000 -0.03848 -0.03837 -1.61096 D3 -2.97996 0.00045 0.00000 0.00272 0.00301 -2.97695 D4 0.57635 0.00079 0.00000 0.02712 0.02710 0.60345 D5 1.75046 -0.00091 0.00000 -0.05299 -0.05304 1.69742 D6 1.34580 -0.00080 0.00000 -0.06301 -0.06307 1.28273 D7 -0.06157 0.00029 0.00000 -0.02181 -0.02169 -0.08325 D8 -2.78845 0.00063 0.00000 0.00259 0.00240 -2.78604 D9 0.00795 -0.00021 0.00000 -0.01146 -0.01164 -0.00368 D10 2.90879 -0.00004 0.00000 -0.02385 -0.02406 2.88473 D11 -2.91141 -0.00005 0.00000 0.01242 0.01235 -2.89906 D12 -0.01057 0.00012 0.00000 0.00003 -0.00007 -0.01064 D13 1.01013 0.00063 0.00000 0.03809 0.03807 1.04820 D14 2.94753 0.00056 0.00000 0.04727 0.04737 2.99490 D15 -1.10344 0.00093 0.00000 0.04307 0.04254 -1.06090 D16 0.83396 0.00086 0.00000 0.05224 0.05184 0.88580 D17 -0.52301 -0.00090 0.00000 -0.03647 -0.03635 -0.55936 D18 -2.72727 -0.00047 0.00000 -0.04004 -0.03983 -2.76710 D19 1.54710 -0.00029 0.00000 -0.03860 -0.03840 1.50870 D20 1.19081 -0.00063 0.00000 -0.00977 -0.00985 1.18096 D21 -1.01344 -0.00020 0.00000 -0.01334 -0.01334 -1.02678 D22 -3.02226 -0.00003 0.00000 -0.01190 -0.01190 -3.03416 D23 1.29142 -0.00077 0.00000 -0.02184 -0.02242 1.26900 D24 -0.91284 -0.00034 0.00000 -0.02541 -0.02590 -0.93874 D25 -2.92166 -0.00016 0.00000 -0.02397 -0.02446 -2.94612 D26 3.01906 -0.00094 0.00000 -0.01519 -0.01520 3.00386 D27 0.81480 -0.00051 0.00000 -0.01875 -0.01868 0.79612 D28 -1.19402 -0.00033 0.00000 -0.01731 -0.01725 -1.21127 D29 1.18360 0.00079 0.00000 -0.01426 -0.01437 1.16923 D30 -1.71588 0.00063 0.00000 -0.00133 -0.00137 -1.71725 D31 1.59470 0.00081 0.00000 -0.01210 -0.01239 1.58232 D32 -1.30477 0.00065 0.00000 0.00083 0.00061 -1.30416 D33 2.97555 -0.00013 0.00000 -0.03325 -0.03348 2.94207 D34 0.07607 -0.00028 0.00000 -0.02031 -0.02048 0.05559 D35 -0.60770 -0.00043 0.00000 0.00077 0.00080 -0.60690 D36 2.77601 -0.00059 0.00000 0.01370 0.01380 2.78981 D37 -1.00188 -0.00034 0.00000 0.02577 0.02509 -0.97679 D38 -2.93526 -0.00074 0.00000 0.01955 0.01934 -2.91591 D39 1.10826 -0.00062 0.00000 0.02420 0.02354 1.13180 D40 -0.82512 -0.00102 0.00000 0.01798 0.01780 -0.80732 D41 2.78988 0.00024 0.00000 -0.01234 -0.01233 2.77754 D42 -1.48200 0.00006 0.00000 -0.01139 -0.01135 -1.49335 D43 0.58981 0.00038 0.00000 -0.01157 -0.01151 0.57831 D44 1.03284 0.00044 0.00000 0.01466 0.01456 1.04740 D45 3.04415 0.00026 0.00000 0.01561 0.01554 3.05969 D46 -1.16722 0.00058 0.00000 0.01543 0.01538 -1.15184 D47 0.91999 0.00064 0.00000 0.00769 0.00765 0.92764 D48 2.93131 0.00046 0.00000 0.00864 0.00863 2.93993 D49 -1.28007 0.00078 0.00000 0.00845 0.00847 -1.27160 D50 -0.77699 0.00033 0.00000 0.02209 0.02207 -0.75492 D51 1.23432 0.00015 0.00000 0.02304 0.02305 1.25737 D52 -2.97706 0.00047 0.00000 0.02285 0.02290 -2.95416 D53 -0.00604 -0.00001 0.00000 -0.03377 -0.03365 -0.03969 D54 -1.88795 0.00135 0.00000 0.01674 0.01714 -1.87080 D55 -0.01997 0.00053 0.00000 -0.04619 -0.04543 -0.06540 D56 1.78423 0.00108 0.00000 -0.02132 -0.02104 1.76320 D57 1.82377 -0.00096 0.00000 -0.06578 -0.06598 1.75779 D58 -0.05814 0.00040 0.00000 -0.01526 -0.01518 -0.07332 D59 1.80984 -0.00041 0.00000 -0.07820 -0.07776 1.73208 D60 -2.66915 0.00014 0.00000 -0.05333 -0.05336 -2.72251 D61 0.00471 -0.00070 0.00000 -0.05325 -0.05404 -0.04933 D62 -1.87720 0.00066 0.00000 -0.00274 -0.00324 -1.88045 D63 -0.00922 -0.00015 0.00000 -0.06567 -0.06582 -0.07504 D64 1.79497 0.00040 0.00000 -0.04081 -0.04142 1.75355 D65 -1.78078 -0.00124 0.00000 -0.06338 -0.06355 -1.84433 D66 2.62050 0.00012 0.00000 -0.01286 -0.01276 2.60774 D67 -1.79471 -0.00069 0.00000 -0.07580 -0.07533 -1.87004 D68 0.00949 -0.00014 0.00000 -0.05093 -0.05094 -0.04145 D69 -1.85187 -0.00009 0.00000 0.02887 0.02902 -1.82285 D70 1.26749 0.00018 0.00000 0.03791 0.03796 1.30545 D71 2.77682 0.00006 0.00000 0.06044 0.06054 2.83736 D72 -0.38700 0.00033 0.00000 0.06948 0.06948 -0.31753 D73 0.06348 -0.00009 0.00000 0.05210 0.05194 0.11543 D74 -3.10035 0.00019 0.00000 0.06114 0.06088 -3.03946 D75 -2.22888 0.00003 0.00000 0.02269 0.02318 -2.20570 D76 0.89047 0.00031 0.00000 0.03173 0.03212 0.92260 D77 1.85688 0.00065 0.00000 0.02492 0.02475 1.88163 D78 -1.25318 -0.00004 0.00000 0.01195 0.01175 -1.24143 D79 -0.07945 0.00033 0.00000 0.03233 0.03244 -0.04701 D80 3.09367 -0.00036 0.00000 0.01936 0.01945 3.11312 D81 -2.73432 -0.00015 0.00000 -0.00394 -0.00382 -2.73814 D82 0.43880 -0.00084 0.00000 -0.01691 -0.01682 0.42199 D83 2.24909 0.00039 0.00000 0.02212 0.02200 2.27110 D84 -0.86097 -0.00030 0.00000 0.00914 0.00901 -0.85196 D85 -0.03933 0.00019 0.00000 0.02820 0.02801 -0.01132 D86 2.15957 0.00052 0.00000 0.03813 0.03796 2.19753 D87 -2.08576 0.00013 0.00000 0.03432 0.03419 -2.05157 D88 -2.23754 -0.00020 0.00000 0.02989 0.02984 -2.20770 D89 -0.03863 0.00013 0.00000 0.03982 0.03979 0.00116 D90 1.99922 -0.00026 0.00000 0.03601 0.03601 2.03523 D91 2.00502 0.00007 0.00000 0.02869 0.02860 2.03362 D92 -2.07926 0.00040 0.00000 0.03862 0.03855 -2.04071 D93 -0.04141 0.00001 0.00000 0.03480 0.03478 -0.00664 D94 -0.11594 0.00025 0.00000 -0.03136 -0.03119 -0.14713 D95 3.04532 0.00001 0.00000 -0.03921 -0.03901 3.00631 D96 0.12176 -0.00034 0.00000 0.00111 0.00101 0.12277 D97 -3.04804 0.00028 0.00000 0.01288 0.01273 -3.03531 Item Value Threshold Converged? Maximum Force 0.002421 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.230053 0.001800 NO RMS Displacement 0.037250 0.001200 NO Predicted change in Energy=-1.175852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043608 -0.157393 0.172379 2 6 0 -0.060044 0.074169 1.518851 3 6 0 2.405527 0.081757 0.358433 4 6 0 1.306827 -0.155586 -0.420912 5 1 0 -0.791541 -0.557735 -0.369508 6 1 0 1.424889 -0.563788 -1.406299 7 6 0 0.917355 -1.867683 2.071003 8 1 0 0.065775 -2.386531 1.704637 9 6 0 2.177264 -1.866324 1.532277 10 1 0 2.511383 -2.435804 0.697210 11 1 0 3.391476 -0.090929 -0.030379 12 1 0 -0.999857 -0.072657 2.016224 13 6 0 2.308855 1.051493 1.521699 14 1 0 3.092186 0.876984 2.242486 15 1 0 2.488793 2.037528 1.106796 16 6 0 0.901825 1.040960 2.191276 17 1 0 0.969227 0.862442 3.251706 18 1 0 0.459197 2.024844 2.079687 19 6 0 1.033676 -1.593485 3.520940 20 6 0 3.133520 -1.533298 2.613966 21 8 0 2.373381 -1.286671 3.759511 22 8 0 0.216021 -1.593185 4.386992 23 8 0 4.321287 -1.445938 2.610520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370164 0.000000 3 C 2.381275 2.725008 0.000000 4 C 1.395607 2.384073 1.367791 0.000000 5 H 1.073028 2.121388 3.340673 2.137175 0.000000 6 H 2.136660 3.341933 2.119590 1.073105 2.446944 7 C 2.700611 2.242983 2.991299 3.048378 3.254595 8 H 2.705062 2.470910 3.657752 3.321940 2.895093 9 C 3.053236 2.961628 2.285834 2.738473 3.760717 10 H 3.399487 3.686095 2.542457 2.810791 3.946434 11 H 3.354660 3.786867 1.073820 2.121899 4.222623 12 H 2.120322 1.073399 3.790614 3.356680 2.443443 13 C 2.900588 2.562587 1.517537 2.496965 3.972245 14 H 3.827415 3.332374 2.157207 3.368589 4.895331 15 H 3.416100 3.243630 2.095715 2.922445 4.435702 16 C 2.499706 1.520537 2.557441 2.901599 3.461348 17 H 3.373291 2.164154 3.323169 3.826026 4.269707 18 H 2.927917 2.095061 3.244457 3.424288 3.772614 19 C 3.775639 2.825890 3.832735 4.204802 4.420382 20 C 4.171572 3.739262 2.868066 3.800708 5.025828 21 O 4.423869 3.576870 3.666191 4.460137 5.253273 22 O 4.455803 3.329041 4.881460 5.135415 4.971079 23 O 5.089539 4.764297 3.328045 4.465597 5.984186 6 7 8 9 10 6 H 0.000000 7 C 3.748248 0.000000 8 H 3.853246 1.062364 0.000000 9 C 3.301196 1.370254 2.181446 0.000000 10 H 3.018222 2.179678 2.645437 1.064556 0.000000 11 H 2.446266 3.700531 4.397767 2.658615 2.608138 12 H 4.223064 2.626941 2.566452 3.680427 4.433178 13 C 3.458858 3.280182 4.109122 2.920802 3.589156 14 H 4.262551 3.506065 4.483188 2.977788 3.701321 15 H 3.770197 4.318540 5.079442 3.939308 4.492101 16 C 3.973834 2.911170 3.561389 3.242426 4.112274 17 H 4.892726 2.974951 3.710186 3.444119 4.447710 18 H 4.448109 3.919407 4.444736 4.288660 5.100990 19 C 5.048861 1.480213 2.205609 2.310197 3.296448 20 C 4.474584 2.306081 3.311487 1.481683 2.208060 21 O 5.301678 2.304049 3.279824 2.309768 3.273719 22 O 6.006932 2.435369 2.801250 3.474259 4.426419 23 O 5.030124 3.472131 4.451373 2.436425 2.813600 11 12 13 14 15 11 H 0.000000 12 H 4.844865 0.000000 13 C 2.210462 3.529283 0.000000 14 H 2.488442 4.206878 1.078701 0.000000 15 H 2.576496 4.177394 1.084799 1.732264 0.000000 16 C 3.523533 2.210697 1.558261 2.197087 2.165113 17 H 4.189067 2.505618 2.196194 2.350678 2.879331 18 H 4.186542 2.555851 2.163330 2.876929 2.250764 19 C 4.519818 2.951668 3.552316 3.460508 4.596706 20 C 3.023165 4.424429 2.924767 2.439090 3.929126 21 O 4.102387 3.986428 3.237124 2.738512 4.254470 22 O 5.643886 3.067719 4.425401 4.355796 5.395114 23 O 3.110457 5.527536 3.387119 2.653697 4.213521 16 17 18 19 20 16 C 0.000000 17 H 1.077461 0.000000 18 H 1.084620 1.727697 0.000000 19 C 2.953927 2.471481 3.936946 0.000000 20 C 3.433064 3.290964 4.483060 2.288136 0.000000 21 O 3.169022 2.616907 4.177564 1.394940 1.396749 22 O 3.497172 2.808255 4.298014 1.191053 3.414529 23 O 4.248899 4.120199 5.219565 3.414530 1.190980 21 22 23 21 O 0.000000 22 O 2.267573 0.000000 23 O 2.267131 4.475572 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238574 -0.840200 -0.633779 2 6 0 -1.285301 -1.403688 0.173129 3 6 0 -1.470629 1.311618 0.037346 4 6 0 -2.331498 0.550509 -0.704590 5 1 0 -2.744397 -1.439234 -1.366372 6 1 0 -2.899519 0.999306 -1.496732 7 6 0 0.416142 -0.705661 -1.110935 8 1 0 0.106248 -1.382836 -1.868574 9 6 0 0.366924 0.662917 -1.157485 10 1 0 0.067286 1.259680 -1.986564 11 1 0 -1.397611 2.368902 -0.135594 12 1 0 -1.099501 -2.459774 0.124678 13 6 0 -1.024914 0.828227 1.405042 14 1 0 -0.108667 1.308787 1.710246 15 1 0 -1.788792 1.154440 2.102797 16 6 0 -0.910121 -0.723967 1.480513 17 1 0 0.063016 -1.032812 1.824812 18 1 0 -1.618683 -1.086973 2.217104 19 6 0 1.501269 -1.098504 -0.184002 20 6 0 1.383548 1.186389 -0.215234 21 8 0 1.961852 0.077898 0.407439 22 8 0 1.953936 -2.166699 0.085553 23 8 0 1.706654 2.301885 0.048780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022329 0.8957011 0.6845830 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6294358839 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603174839 A.U. after 17 cycles Convg = 0.4512D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002277455 0.001845915 0.000691599 2 6 -0.000046808 0.002295731 -0.001041813 3 6 0.001329563 -0.000911163 0.000644232 4 6 0.001331449 -0.001441225 -0.001246794 5 1 -0.000192688 0.000059564 -0.000021030 6 1 0.000046197 0.000154796 -0.000144344 7 6 -0.003263369 -0.000551222 0.000162078 8 1 0.001010270 -0.002818646 0.000367772 9 6 0.002996794 -0.001321101 0.000264900 10 1 -0.000633811 0.002687993 -0.001207941 11 1 -0.000088925 0.000342697 -0.000419944 12 1 -0.000238027 -0.000799046 0.000569915 13 6 -0.000359411 -0.000950598 0.000459454 14 1 0.000558681 0.000043907 -0.000024634 15 1 -0.000005544 0.000018796 0.000033553 16 6 -0.000947460 0.000235831 -0.001026214 17 1 0.000339195 -0.001224649 0.001178790 18 1 0.000013088 0.000163025 -0.000246733 19 6 0.000236778 0.002396414 0.000563739 20 6 -0.000670745 -0.000470343 0.000421665 21 8 0.000566176 -0.000517444 0.000458780 22 8 -0.000134539 0.000582212 -0.000431032 23 8 0.000430590 0.000178557 -0.000005996 ------------------------------------------------------------------- Cartesian Forces: Max 0.003263369 RMS 0.001079475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002424377 RMS 0.000449594 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04093 0.00001 0.00228 0.00551 0.00686 Eigenvalues --- 0.00930 0.01300 0.01357 0.01722 0.01892 Eigenvalues --- 0.01957 0.02213 0.02502 0.02582 0.03082 Eigenvalues --- 0.03190 0.03506 0.03705 0.04007 0.04054 Eigenvalues --- 0.04662 0.04758 0.06118 0.06435 0.06468 Eigenvalues --- 0.06910 0.07395 0.07758 0.08112 0.08888 Eigenvalues --- 0.08997 0.11479 0.11962 0.12236 0.12415 Eigenvalues --- 0.13865 0.15767 0.16364 0.19044 0.22060 Eigenvalues --- 0.22378 0.22508 0.23548 0.23592 0.24360 Eigenvalues --- 0.24764 0.25663 0.25891 0.27222 0.29099 Eigenvalues --- 0.29284 0.29710 0.30374 0.30483 0.31056 Eigenvalues --- 0.31325 0.35374 0.35472 0.37350 0.41154 Eigenvalues --- 0.53496 0.85599 0.86935 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R5 1 0.43335 0.42875 0.27857 0.24511 0.22638 R10 D66 D81 D60 D8 1 0.22382 0.13609 -0.13290 -0.13051 -0.12916 RFO step: Lambda0=4.491524813D-07 Lambda=-9.36642093D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05261530 RMS(Int)= 0.00138250 Iteration 2 RMS(Cart)= 0.00148916 RMS(Int)= 0.00056609 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00056609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58924 0.00003 0.00000 -0.00223 -0.00234 2.58689 R2 2.63732 0.00242 0.00000 0.00223 0.00194 2.63926 R3 2.02773 0.00014 0.00000 0.00019 0.00019 2.02792 R4 4.23862 0.00011 0.00000 0.05767 0.05701 4.29564 R5 4.66934 0.00120 0.00000 0.05807 0.05798 4.72732 R6 2.02843 0.00051 0.00000 -0.00174 -0.00088 2.02755 R7 2.87340 -0.00066 0.00000 -0.00436 -0.00415 2.86925 R8 2.58475 0.00106 0.00000 0.00075 0.00059 2.58534 R9 4.31960 -0.00038 0.00000 -0.06855 -0.06920 4.25039 R10 4.80455 -0.00092 0.00000 -0.09370 -0.09381 4.71073 R11 2.02923 -0.00001 0.00000 0.00031 0.00118 2.03040 R12 2.86773 -0.00015 0.00000 0.00421 0.00444 2.87217 R13 2.02788 0.00008 0.00000 0.00014 0.00014 2.02802 R14 2.00758 0.00030 0.00000 0.00287 0.00359 2.01117 R15 2.58941 0.00200 0.00000 0.00423 0.00357 2.59298 R16 4.96420 -0.00001 0.00000 0.03511 0.03506 4.99926 R17 2.79720 0.00078 0.00000 0.00326 0.00309 2.80029 R18 2.01172 -0.00005 0.00000 -0.00515 -0.00443 2.00729 R19 5.02405 0.00002 0.00000 -0.05900 -0.05908 4.96498 R20 2.79997 0.00033 0.00000 -0.00210 -0.00216 2.79782 R21 2.03845 0.00038 0.00000 0.00109 0.00109 2.03954 R22 2.04997 0.00000 0.00000 -0.00022 -0.00022 2.04975 R23 2.94469 0.00045 0.00000 -0.00054 0.00003 2.94472 R24 2.03611 0.00138 0.00000 0.00024 0.00024 2.03635 R25 2.04963 0.00017 0.00000 0.00056 0.00056 2.05019 R26 2.63606 0.00040 0.00000 0.00291 0.00318 2.63924 R27 2.25076 -0.00022 0.00000 -0.00007 -0.00007 2.25070 R28 2.63947 0.00029 0.00000 -0.00336 -0.00303 2.63644 R29 2.25063 0.00044 0.00000 0.00020 0.00020 2.25082 A1 2.07832 -0.00021 0.00000 0.00172 0.00167 2.07999 A2 2.09491 0.00001 0.00000 -0.00177 -0.00173 2.09318 A3 2.08320 0.00012 0.00000 0.00041 0.00031 2.08352 A4 1.63347 0.00073 0.00000 0.00334 0.00313 1.63660 A5 1.47237 0.00051 0.00000 0.03192 0.03185 1.50422 A6 2.09263 -0.00020 0.00000 0.00617 0.00565 2.09828 A7 2.08769 0.00008 0.00000 0.00209 0.00236 2.09005 A8 1.73751 -0.00085 0.00000 -0.01994 -0.02012 1.71739 A9 1.44398 -0.00007 0.00000 -0.02682 -0.02662 1.41736 A10 2.17455 -0.00087 0.00000 -0.03076 -0.03173 2.14281 A11 2.02185 0.00025 0.00000 0.00282 0.00281 2.02466 A12 1.63534 0.00055 0.00000 -0.00237 -0.00257 1.63277 A13 1.50830 0.00044 0.00000 -0.03352 -0.03367 1.47462 A14 2.09823 -0.00025 0.00000 -0.00316 -0.00381 2.09442 A15 2.09034 -0.00014 0.00000 -0.00216 -0.00184 2.08849 A16 1.71590 -0.00081 0.00000 0.02167 0.02151 1.73740 A17 1.42102 0.00014 0.00000 0.01825 0.01856 1.43958 A18 2.13326 -0.00070 0.00000 0.03763 0.03668 2.16994 A19 2.02507 0.00039 0.00000 -0.00299 -0.00277 2.02230 A20 2.07724 -0.00025 0.00000 -0.00251 -0.00263 2.07461 A21 2.08226 0.00019 0.00000 0.00081 0.00074 2.08300 A22 2.09537 0.00010 0.00000 0.00209 0.00217 2.09753 A23 1.87866 -0.00012 0.00000 -0.00609 -0.00724 1.87142 A24 1.68606 -0.00060 0.00000 0.00276 0.00361 1.68967 A25 2.21672 -0.00040 0.00000 -0.00162 -0.00036 2.21636 A26 1.30934 0.00054 0.00000 -0.01624 -0.01604 1.29330 A27 2.08434 0.00082 0.00000 0.00598 0.00558 2.08992 A28 2.29452 0.00000 0.00000 -0.00836 -0.01036 2.28415 A29 1.88881 -0.00032 0.00000 -0.00360 -0.00436 1.88444 A30 1.52198 -0.00041 0.00000 0.02901 0.03018 1.55216 A31 1.86979 0.00012 0.00000 0.00842 0.00720 1.87700 A32 1.68998 -0.00009 0.00000 -0.00377 -0.00288 1.68710 A33 2.20988 -0.00017 0.00000 0.00094 0.00231 2.21219 A34 2.28059 0.00010 0.00000 0.01509 0.01305 2.29364 A35 1.88243 -0.00024 0.00000 0.00440 0.00372 1.88615 A36 1.32103 -0.00029 0.00000 0.00261 0.00296 1.32399 A37 2.08328 0.00059 0.00000 0.00071 0.00006 2.08334 A38 1.55505 0.00013 0.00000 -0.03199 -0.03086 1.52418 A39 1.94182 -0.00038 0.00000 -0.00024 -0.00012 1.94170 A40 1.85156 0.00014 0.00000 -0.00213 -0.00206 1.84950 A41 1.96339 0.00018 0.00000 0.00393 0.00363 1.96702 A42 1.85684 -0.00003 0.00000 -0.00154 -0.00159 1.85525 A43 1.94710 0.00033 0.00000 0.00108 0.00083 1.94793 A44 1.89680 -0.00026 0.00000 -0.00165 -0.00120 1.89561 A45 1.96651 0.00049 0.00000 -0.00375 -0.00407 1.96244 A46 1.94923 -0.00040 0.00000 0.00017 0.00028 1.94951 A47 1.84743 -0.00011 0.00000 0.00218 0.00227 1.84970 A48 1.94716 -0.00016 0.00000 0.00009 -0.00014 1.94702 A49 1.89457 -0.00019 0.00000 -0.00006 0.00038 1.89495 A50 1.85155 0.00038 0.00000 0.00185 0.00179 1.85334 A51 1.85849 0.00016 0.00000 0.00357 0.00278 1.86128 A52 2.28943 -0.00035 0.00000 -0.00025 0.00015 2.28958 A53 2.13519 0.00019 0.00000 -0.00332 -0.00294 2.13225 A54 1.86210 0.00031 0.00000 -0.00085 -0.00153 1.86057 A55 2.28898 -0.00012 0.00000 -0.00121 -0.00087 2.28811 A56 2.13196 -0.00020 0.00000 0.00211 0.00244 2.13440 A57 1.92151 0.00016 0.00000 0.00127 0.00108 1.92259 D1 -1.19627 0.00053 0.00000 0.02071 0.02121 -1.17506 D2 -1.61096 0.00067 0.00000 0.01549 0.01659 -1.59437 D3 -2.97695 0.00039 0.00000 0.02895 0.02960 -2.94734 D4 0.60345 -0.00001 0.00000 -0.00014 0.00006 0.60351 D5 1.69742 0.00024 0.00000 0.02238 0.02238 1.71981 D6 1.28273 0.00037 0.00000 0.01716 0.01776 1.30049 D7 -0.08325 0.00010 0.00000 0.03062 0.03078 -0.05248 D8 -2.78604 -0.00030 0.00000 0.00153 0.00123 -2.78481 D9 -0.00368 -0.00030 0.00000 0.00793 0.00793 0.00424 D10 2.88473 -0.00009 0.00000 0.00993 0.00946 2.89419 D11 -2.89906 0.00001 0.00000 0.00659 0.00706 -2.89200 D12 -0.01064 0.00022 0.00000 0.00859 0.00859 -0.00205 D13 1.04820 0.00016 0.00000 -0.06934 -0.06875 0.97945 D14 2.99490 -0.00045 0.00000 -0.07368 -0.07387 2.92102 D15 -1.06090 0.00005 0.00000 -0.06881 -0.06847 -1.12936 D16 0.88580 -0.00055 0.00000 -0.07315 -0.07359 0.81221 D17 -0.55936 -0.00004 0.00000 -0.00864 -0.00877 -0.56813 D18 -2.76710 0.00011 0.00000 -0.00589 -0.00555 -2.77266 D19 1.50870 -0.00007 0.00000 -0.00941 -0.00912 1.49959 D20 1.18096 0.00033 0.00000 -0.01620 -0.01663 1.16433 D21 -1.02678 0.00047 0.00000 -0.01345 -0.01342 -1.04020 D22 -3.03416 0.00029 0.00000 -0.01697 -0.01698 -3.05114 D23 1.26900 0.00011 0.00000 0.01540 0.01419 1.28319 D24 -0.93874 0.00025 0.00000 0.01815 0.01741 -0.92134 D25 -2.94612 0.00007 0.00000 0.01463 0.01384 -2.93228 D26 3.00386 -0.00032 0.00000 -0.03742 -0.03781 2.96605 D27 0.79612 -0.00017 0.00000 -0.03467 -0.03460 0.76152 D28 -1.21127 -0.00035 0.00000 -0.03819 -0.03816 -1.24943 D29 1.16923 -0.00013 0.00000 0.02188 0.02142 1.19065 D30 -1.71725 -0.00036 0.00000 0.02005 0.02010 -1.69715 D31 1.58232 -0.00008 0.00000 0.02076 0.01962 1.60193 D32 -1.30416 -0.00030 0.00000 0.01893 0.01829 -1.28587 D33 2.94207 0.00040 0.00000 0.02233 0.02165 2.96372 D34 0.05559 0.00018 0.00000 0.02051 0.02033 0.07592 D35 -0.60690 0.00051 0.00000 -0.00159 -0.00178 -0.60868 D36 2.78981 0.00029 0.00000 -0.00341 -0.00311 2.78670 D37 -0.97679 0.00019 0.00000 -0.06914 -0.06947 -1.04627 D38 -2.91591 0.00045 0.00000 -0.07453 -0.07417 -2.99009 D39 1.13180 0.00003 0.00000 -0.06833 -0.06833 1.06347 D40 -0.80732 0.00030 0.00000 -0.07372 -0.07303 -0.88035 D41 2.77754 0.00010 0.00000 -0.00264 -0.00297 2.77457 D42 -1.49335 -0.00005 0.00000 -0.00579 -0.00608 -1.49943 D43 0.57831 -0.00018 0.00000 -0.00696 -0.00683 0.57148 D44 1.04740 -0.00002 0.00000 -0.01239 -0.01247 1.03493 D45 3.05969 -0.00017 0.00000 -0.01554 -0.01558 3.04411 D46 -1.15184 -0.00030 0.00000 -0.01671 -0.01633 -1.16817 D47 0.92764 0.00013 0.00000 0.01734 0.01819 0.94583 D48 2.93993 -0.00002 0.00000 0.01419 0.01508 2.95501 D49 -1.27160 -0.00015 0.00000 0.01302 0.01433 -1.25726 D50 -0.75492 0.00007 0.00000 -0.02564 -0.02572 -0.78064 D51 1.25737 -0.00008 0.00000 -0.02879 -0.02883 1.22854 D52 -2.95416 -0.00021 0.00000 -0.02996 -0.02958 -2.98374 D53 -0.03969 -0.00006 0.00000 0.07465 0.07457 0.03488 D54 -1.87080 0.00034 0.00000 0.08877 0.08899 -1.78181 D55 -0.06540 -0.00022 0.00000 0.10866 0.10924 0.04384 D56 1.76320 -0.00021 0.00000 0.07555 0.07575 1.83894 D57 1.75779 0.00035 0.00000 0.07223 0.07191 1.82970 D58 -0.07332 0.00075 0.00000 0.08635 0.08634 0.01301 D59 1.73208 0.00019 0.00000 0.10624 0.10658 1.83866 D60 -2.72251 0.00020 0.00000 0.07314 0.07309 -2.64942 D61 -0.04933 -0.00010 0.00000 0.10923 0.10864 0.05931 D62 -1.88045 0.00029 0.00000 0.12335 0.12306 -1.75738 D63 -0.07504 -0.00026 0.00000 0.14324 0.14331 0.06827 D64 1.75355 -0.00025 0.00000 0.11014 0.10982 1.86337 D65 -1.84433 0.00080 0.00000 0.07552 0.07522 -1.76911 D66 2.60774 0.00119 0.00000 0.08964 0.08965 2.69739 D67 -1.87004 0.00064 0.00000 0.10953 0.10989 -1.76015 D68 -0.04145 0.00065 0.00000 0.07643 0.07640 0.03495 D69 -1.82285 -0.00025 0.00000 -0.06210 -0.06131 -1.88416 D70 1.30545 0.00003 0.00000 -0.06229 -0.06177 1.24368 D71 2.83736 -0.00065 0.00000 -0.06759 -0.06736 2.77000 D72 -0.31753 -0.00037 0.00000 -0.06778 -0.06782 -0.38535 D73 0.11543 -0.00070 0.00000 -0.06850 -0.06881 0.04662 D74 -3.03946 -0.00042 0.00000 -0.06869 -0.06927 -3.10873 D75 -2.20570 -0.00046 0.00000 -0.07034 -0.06899 -2.27469 D76 0.92260 -0.00018 0.00000 -0.07053 -0.06945 0.85315 D77 1.88163 -0.00033 0.00000 -0.04898 -0.04978 1.83185 D78 -1.24143 0.00004 0.00000 -0.05192 -0.05242 -1.29385 D79 -0.04701 -0.00036 0.00000 -0.05770 -0.05736 -0.10437 D80 3.11312 0.00001 0.00000 -0.06064 -0.06000 3.05312 D81 -2.73814 -0.00063 0.00000 -0.06976 -0.07010 -2.80824 D82 0.42199 -0.00026 0.00000 -0.07270 -0.07274 0.34925 D83 2.27110 -0.00027 0.00000 -0.05368 -0.05503 2.21607 D84 -0.85196 0.00010 0.00000 -0.05662 -0.05767 -0.90963 D85 -0.01132 -0.00008 0.00000 0.01097 0.01099 -0.00033 D86 2.19753 -0.00036 0.00000 0.00826 0.00801 2.20554 D87 -2.05157 -0.00011 0.00000 0.01053 0.01034 -2.04123 D88 -2.20770 0.00002 0.00000 0.00734 0.00762 -2.20008 D89 0.00116 -0.00026 0.00000 0.00464 0.00464 0.00579 D90 2.03523 -0.00001 0.00000 0.00690 0.00697 2.04221 D91 2.03362 0.00002 0.00000 0.00961 0.00983 2.04344 D92 -2.04071 -0.00025 0.00000 0.00690 0.00684 -2.03387 D93 -0.00664 0.00000 0.00000 0.00917 0.00918 0.00254 D94 -0.14713 0.00044 0.00000 0.03106 0.03193 -0.11519 D95 3.00631 0.00020 0.00000 0.03121 0.03232 3.03863 D96 0.12277 -0.00006 0.00000 0.01399 0.01319 0.13596 D97 -3.03531 -0.00039 0.00000 0.01657 0.01551 -3.01980 Item Value Threshold Converged? Maximum Force 0.002424 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.279825 0.001800 NO RMS Displacement 0.052544 0.001200 NO Predicted change in Energy=-6.139058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051629 -0.157723 0.148261 2 6 0 -0.091660 0.079603 1.488820 3 6 0 2.407220 0.073024 0.403437 4 6 0 1.331869 -0.158831 -0.409928 5 1 0 -0.768597 -0.559656 -0.415019 6 1 0 1.476543 -0.563470 -1.393317 7 6 0 0.923788 -1.862088 2.093741 8 1 0 0.063221 -2.400787 1.774543 9 6 0 2.165867 -1.869840 1.510678 10 1 0 2.456935 -2.407824 0.642263 11 1 0 3.403915 -0.083823 0.034075 12 1 0 -1.035990 -0.089397 1.969303 13 6 0 2.275781 1.043533 1.565718 14 1 0 3.033615 0.863970 2.312905 15 1 0 2.478343 2.027669 1.157086 16 6 0 0.846785 1.047595 2.187157 17 1 0 0.877016 0.876031 3.250571 18 1 0 0.413977 2.033211 2.051965 19 6 0 1.094167 -1.531815 3.528232 20 6 0 3.169188 -1.593256 2.563698 21 8 0 2.456173 -1.293327 3.724768 22 8 0 0.301137 -1.445107 4.412601 23 8 0 4.359704 -1.584520 2.527937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368924 0.000000 3 C 2.380582 2.724426 0.000000 4 C 1.396635 2.385063 1.368101 0.000000 5 H 1.073129 2.119316 3.340055 2.138374 0.000000 6 H 2.138100 3.343578 2.121229 1.073181 2.449027 7 C 2.729544 2.273154 2.966876 3.055482 3.294597 8 H 2.770607 2.501591 3.673418 3.377535 2.979239 9 C 3.042619 2.982823 2.249212 2.704040 3.746461 10 H 3.330539 3.660504 2.492813 2.725958 3.864923 11 H 3.355044 3.789727 1.074444 2.120410 4.223500 12 H 2.122210 1.072933 3.786028 3.357426 2.444920 13 C 2.898112 2.557313 1.519889 2.497964 3.970110 14 H 3.823844 3.325912 2.159637 3.369848 4.891328 15 H 3.417983 3.241901 2.096112 2.924161 4.439413 16 C 2.498431 1.518341 2.562499 2.904413 3.458906 17 H 3.372571 2.162498 3.330543 3.831068 4.266824 18 H 2.924992 2.095085 3.245458 3.421767 3.769277 19 C 3.794630 2.856931 3.750195 4.177402 4.468133 20 C 4.196936 3.819287 2.832633 3.778329 5.044525 21 O 4.456774 3.657301 3.591733 4.432477 5.298609 22 O 4.461414 3.320772 4.776370 5.096440 5.023373 23 O 5.124268 4.864536 3.327634 4.453249 6.000901 6 7 8 9 10 6 H 0.000000 7 C 3.761850 0.000000 8 H 3.925372 1.064265 0.000000 9 C 3.258061 1.372145 2.184640 0.000000 10 H 2.916573 2.180632 2.648014 1.062212 0.000000 11 H 2.445869 3.681776 4.422419 2.627352 2.582178 12 H 4.224307 2.645495 2.566849 3.692181 4.397347 13 C 3.460799 3.247972 4.099069 2.915965 3.577353 14 H 4.265928 3.454098 4.446539 2.978300 3.718634 15 H 3.771229 4.292339 5.081859 3.925971 4.465323 16 C 3.976420 2.912200 3.560275 3.272465 4.113295 17 H 4.898703 2.972834 3.684896 3.496881 4.481420 18 H 4.443171 3.928740 4.456492 4.312298 5.087606 19 C 5.030462 1.481848 2.212100 2.309399 3.309584 20 C 4.425322 2.309751 3.304831 1.480541 2.205162 21 O 5.261859 2.309100 3.279644 2.306261 3.277796 22 O 5.988952 2.436941 2.815898 3.475453 4.448567 23 O 4.973068 3.474347 4.437755 2.434984 2.802522 11 12 13 14 15 11 H 0.000000 12 H 4.843335 0.000000 13 C 2.211232 3.523384 0.000000 14 H 2.495696 4.193883 1.079279 0.000000 15 H 2.564418 4.182368 1.084683 1.731600 0.000000 16 C 3.529133 2.210215 1.558278 2.198125 2.164157 17 H 4.201474 2.496656 2.196208 2.351655 2.876317 18 H 4.182516 2.571906 2.163842 2.880576 2.249989 19 C 4.431789 3.008056 3.446750 3.313346 4.495354 20 C 2.955077 4.505377 2.957498 2.473709 3.945494 21 O 3.997791 4.089781 3.186683 2.642106 4.197916 22 O 5.536409 3.097671 4.265828 4.148132 5.234385 23 O 3.063491 5.626809 3.489307 2.792822 4.297286 16 17 18 19 20 16 C 0.000000 17 H 1.077589 0.000000 18 H 1.084914 1.729198 0.000000 19 C 2.917711 2.433511 3.918090 0.000000 20 C 3.536868 3.438492 4.583047 2.289064 0.000000 21 O 3.230215 2.724833 4.246726 1.396626 1.395146 22 O 3.385838 2.658879 4.205238 1.191018 3.415569 23 O 4.402813 4.325001 5.374318 3.415714 1.191085 21 22 23 21 O 0.000000 22 O 2.267230 0.000000 23 O 2.267296 4.476982 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.318865 0.582558 -0.699832 2 6 0 1.443931 1.325982 0.045665 3 6 0 1.309908 -1.392521 0.165177 4 6 0 2.252958 -0.811130 -0.637532 5 1 0 2.883957 1.048307 -1.484277 6 1 0 2.767005 -1.395545 -1.376403 7 6 0 -0.371560 0.666214 -1.152636 8 1 0 -0.047849 1.276978 -1.961858 9 6 0 -0.406345 -0.704994 -1.115736 10 1 0 -0.104314 -1.369390 -1.887519 11 1 0 1.131722 -2.450393 0.105292 12 1 0 1.356159 2.382526 -0.119240 13 6 0 0.926621 -0.728707 1.477619 14 1 0 -0.040848 -1.064768 1.818074 15 1 0 1.645683 -1.078912 2.210315 16 6 0 1.002818 0.826232 1.409860 17 1 0 0.077183 1.281913 1.720913 18 1 0 1.757839 1.166081 2.110920 19 6 0 -1.397347 1.175053 -0.212042 20 6 0 -1.486518 -1.112154 -0.188672 21 8 0 -1.967803 0.057191 0.400761 22 8 0 -1.735131 2.285679 0.054298 23 8 0 -1.920382 -2.187370 0.084012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2017152 0.8967699 0.6848558 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7110328010 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603404084 A.U. after 17 cycles Convg = 0.4550D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002240251 0.000439686 0.000012703 2 6 0.001142891 -0.000196435 0.000646466 3 6 0.001939465 0.001406500 -0.000257664 4 6 -0.000722958 0.000412446 -0.001083140 5 1 0.000043742 -0.000177027 -0.000109559 6 1 0.000105076 0.000211557 -0.000040165 7 6 -0.001362156 0.000528769 0.000594713 8 1 0.000921658 0.000405047 -0.000046906 9 6 0.000290416 -0.001337708 0.000232740 10 1 -0.000169926 -0.001342653 -0.000169508 11 1 -0.000188852 -0.000187196 0.000225608 12 1 -0.000876824 0.000201655 -0.000080304 13 6 0.000975826 -0.001055681 -0.000101224 14 1 -0.000239031 -0.000260296 0.000445961 15 1 0.000005006 -0.000054581 -0.000034460 16 6 0.000379462 0.000421889 -0.001451642 17 1 -0.000659442 -0.000808116 0.001007699 18 1 0.000081838 0.000075637 -0.000115029 19 6 0.001026154 -0.001385785 -0.000344080 20 6 0.000233034 0.001851688 0.000517067 21 8 -0.000272579 0.000006070 0.000328460 22 8 -0.000300162 0.000386053 0.000057645 23 8 -0.000112386 0.000458479 -0.000235384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002240251 RMS 0.000737095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001778335 RMS 0.000374117 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04094 -0.00023 0.00213 0.00546 0.00696 Eigenvalues --- 0.01077 0.01286 0.01355 0.01740 0.01891 Eigenvalues --- 0.01963 0.02220 0.02503 0.02582 0.03084 Eigenvalues --- 0.03226 0.03508 0.03718 0.04008 0.04064 Eigenvalues --- 0.04697 0.04754 0.06124 0.06432 0.06451 Eigenvalues --- 0.06946 0.07434 0.07762 0.08114 0.08994 Eigenvalues --- 0.09004 0.11486 0.11970 0.12240 0.12468 Eigenvalues --- 0.13863 0.15782 0.16368 0.19051 0.22059 Eigenvalues --- 0.22385 0.22528 0.23554 0.23600 0.24376 Eigenvalues --- 0.24770 0.25690 0.25895 0.27219 0.29100 Eigenvalues --- 0.29287 0.29722 0.30377 0.30486 0.31063 Eigenvalues --- 0.31336 0.35374 0.35472 0.37358 0.41156 Eigenvalues --- 0.53526 0.85601 0.86935 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R5 1 -0.43351 -0.42888 -0.27908 -0.24482 -0.22836 R10 D66 D81 D8 D60 1 -0.22145 -0.13629 0.13240 0.12932 0.12911 RFO step: Lambda0=9.577305615D-11 Lambda=-5.16646247D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06825302 RMS(Int)= 0.00275947 Iteration 2 RMS(Cart)= 0.00322643 RMS(Int)= 0.00084164 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00084163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58689 0.00031 0.00000 0.00595 0.00620 2.59309 R2 2.63926 0.00126 0.00000 0.00319 0.00399 2.64325 R3 2.02792 0.00009 0.00000 0.00021 0.00021 2.02813 R4 4.29564 -0.00014 0.00000 -0.05848 -0.05988 4.23575 R5 4.72732 -0.00003 0.00000 -0.09084 -0.09024 4.63709 R6 2.02755 0.00057 0.00000 0.00601 0.00685 2.03440 R7 2.86925 -0.00046 0.00000 -0.00118 -0.00131 2.86794 R8 2.58534 0.00178 0.00000 0.01415 0.01470 2.60004 R9 4.25039 0.00000 0.00000 0.06603 0.06454 4.31493 R10 4.71073 0.00065 0.00000 0.09370 0.09465 4.80538 R11 2.03040 -0.00034 0.00000 -0.00437 -0.00361 2.02680 R12 2.87217 -0.00054 0.00000 -0.00631 -0.00639 2.86579 R13 2.02802 -0.00003 0.00000 -0.00019 -0.00019 2.02783 R14 2.01117 -0.00052 0.00000 -0.00313 -0.00287 2.00830 R15 2.59298 0.00036 0.00000 0.00892 0.00901 2.60199 R16 4.99926 0.00033 0.00000 -0.07578 -0.07583 4.92343 R17 2.80029 -0.00021 0.00000 0.00164 0.00166 2.80194 R18 2.00729 0.00079 0.00000 -0.00536 -0.00531 2.00198 R19 4.96498 -0.00002 0.00000 0.05187 0.05188 5.01685 R20 2.79782 0.00071 0.00000 -0.00240 -0.00203 2.79579 R21 2.03954 0.00018 0.00000 -0.00076 -0.00076 2.03879 R22 2.04975 -0.00004 0.00000 -0.00045 -0.00045 2.04930 R23 2.94472 0.00037 0.00000 0.00271 0.00243 2.94715 R24 2.03635 0.00110 0.00000 0.00505 0.00505 2.04140 R25 2.05019 0.00005 0.00000 -0.00029 -0.00029 2.04990 R26 2.63924 -0.00007 0.00000 -0.00777 -0.00839 2.63085 R27 2.25070 0.00027 0.00000 0.00061 0.00061 2.25131 R28 2.63644 0.00010 0.00000 0.00498 0.00456 2.64101 R29 2.25082 -0.00010 0.00000 -0.00045 -0.00045 2.25038 A1 2.07999 -0.00042 0.00000 -0.00375 -0.00488 2.07511 A2 2.09318 0.00034 0.00000 0.00526 0.00579 2.09897 A3 2.08352 0.00005 0.00000 -0.00222 -0.00166 2.08186 A4 1.63660 0.00082 0.00000 0.03448 0.03401 1.67061 A5 1.50422 0.00060 0.00000 0.05621 0.05664 1.56086 A6 2.09828 -0.00059 0.00000 0.00161 0.00261 2.10089 A7 2.09005 0.00019 0.00000 -0.02035 -0.02148 2.06857 A8 1.71739 -0.00087 0.00000 0.00865 0.00864 1.72603 A9 1.41736 0.00017 0.00000 -0.03869 -0.03823 1.37913 A10 2.14281 -0.00095 0.00000 0.01007 0.00921 2.15203 A11 2.02466 0.00037 0.00000 0.00705 0.00687 2.03153 A12 1.63277 0.00050 0.00000 0.00280 0.00230 1.63508 A13 1.47462 0.00044 0.00000 -0.01909 -0.01840 1.45623 A14 2.09442 -0.00002 0.00000 -0.00134 -0.00051 2.09391 A15 2.08849 -0.00012 0.00000 0.01292 0.01171 2.10020 A16 1.73740 -0.00087 0.00000 -0.03578 -0.03582 1.70158 A17 1.43958 0.00003 0.00000 0.02409 0.02457 1.46414 A18 2.16994 -0.00074 0.00000 -0.04118 -0.04214 2.12780 A19 2.02230 0.00025 0.00000 0.00348 0.00319 2.02549 A20 2.07461 -0.00004 0.00000 0.00107 0.00008 2.07469 A21 2.08300 0.00008 0.00000 -0.00287 -0.00267 2.08033 A22 2.09753 -0.00009 0.00000 -0.00605 -0.00583 2.09170 A23 1.87142 0.00003 0.00000 0.02105 0.01943 1.89085 A24 1.68967 -0.00008 0.00000 0.02132 0.02120 1.71087 A25 2.21636 -0.00031 0.00000 -0.01252 -0.01185 2.20451 A26 1.29330 0.00012 0.00000 -0.04352 -0.04280 1.25050 A27 2.08992 0.00040 0.00000 0.00639 0.00543 2.09535 A28 2.28415 0.00011 0.00000 0.02809 0.02515 2.30931 A29 1.88444 -0.00013 0.00000 -0.00195 -0.00162 1.88282 A30 1.55216 0.00005 0.00000 0.04151 0.04154 1.59369 A31 1.87700 0.00019 0.00000 -0.02452 -0.02654 1.85046 A32 1.68710 -0.00076 0.00000 -0.05508 -0.05510 1.63200 A33 2.21219 -0.00032 0.00000 0.00414 0.00426 2.21645 A34 2.29364 0.00012 0.00000 -0.03045 -0.03343 2.26022 A35 1.88615 -0.00010 0.00000 -0.00206 -0.00292 1.88323 A36 1.32399 0.00022 0.00000 0.04252 0.04376 1.36775 A37 2.08334 0.00061 0.00000 0.02431 0.02349 2.10683 A38 1.52418 -0.00047 0.00000 -0.06350 -0.06398 1.46021 A39 1.94170 0.00007 0.00000 0.00129 0.00240 1.94410 A40 1.84950 0.00004 0.00000 0.00736 0.00819 1.85769 A41 1.96702 0.00001 0.00000 -0.00267 -0.00589 1.96113 A42 1.85525 0.00010 0.00000 -0.00112 -0.00168 1.85357 A43 1.94793 -0.00007 0.00000 -0.00491 -0.00441 1.94352 A44 1.89561 -0.00014 0.00000 0.00083 0.00233 1.89794 A45 1.96244 0.00046 0.00000 0.00543 0.00162 1.96407 A46 1.94951 -0.00081 0.00000 -0.00546 -0.00426 1.94525 A47 1.84970 0.00002 0.00000 -0.00663 -0.00560 1.84410 A48 1.94702 0.00030 0.00000 0.01169 0.01256 1.95958 A49 1.89495 -0.00016 0.00000 -0.01110 -0.00962 1.88533 A50 1.85334 0.00019 0.00000 0.00467 0.00405 1.85739 A51 1.86128 0.00040 0.00000 0.00275 0.00284 1.86411 A52 2.28958 -0.00031 0.00000 -0.00603 -0.00608 2.28350 A53 2.13225 -0.00010 0.00000 0.00316 0.00307 2.13532 A54 1.86057 -0.00004 0.00000 0.00178 0.00238 1.86295 A55 2.28811 -0.00011 0.00000 0.00164 0.00135 2.28946 A56 2.13440 0.00016 0.00000 -0.00349 -0.00381 2.13059 A57 1.92259 -0.00010 0.00000 -0.00029 -0.00044 1.92214 D1 -1.17506 0.00032 0.00000 -0.01693 -0.01638 -1.19144 D2 -1.59437 0.00051 0.00000 -0.03232 -0.03181 -1.62619 D3 -2.94734 -0.00018 0.00000 -0.02095 -0.02102 -2.96836 D4 0.60351 -0.00018 0.00000 0.00996 0.00922 0.61273 D5 1.71981 0.00018 0.00000 -0.02050 -0.02005 1.69976 D6 1.30049 0.00038 0.00000 -0.03589 -0.03548 1.26501 D7 -0.05248 -0.00031 0.00000 -0.02452 -0.02468 -0.07716 D8 -2.78481 -0.00031 0.00000 0.00639 0.00555 -2.77925 D9 0.00424 0.00014 0.00000 0.04758 0.04749 0.05173 D10 2.89419 -0.00009 0.00000 0.01211 0.01202 2.90621 D11 -2.89200 0.00023 0.00000 0.05006 0.05004 -2.84196 D12 -0.00205 0.00000 0.00000 0.01458 0.01458 0.01252 D13 0.97945 0.00019 0.00000 -0.08312 -0.08354 0.89592 D14 2.92102 0.00002 0.00000 -0.07189 -0.07171 2.84932 D15 -1.12936 -0.00004 0.00000 -0.07098 -0.07070 -1.20006 D16 0.81221 -0.00020 0.00000 -0.05976 -0.05887 0.75334 D17 -0.56813 -0.00031 0.00000 -0.12045 -0.12045 -0.68858 D18 -2.77266 -0.00042 0.00000 -0.13609 -0.13522 -2.90787 D19 1.49959 -0.00025 0.00000 -0.13508 -0.13469 1.36489 D20 1.16433 0.00017 0.00000 -0.07958 -0.08093 1.08340 D21 -1.04020 0.00006 0.00000 -0.09523 -0.09570 -1.13590 D22 -3.05114 0.00023 0.00000 -0.09422 -0.09517 3.13687 D23 1.28319 -0.00004 0.00000 -0.04961 -0.05039 1.23280 D24 -0.92134 -0.00015 0.00000 -0.06526 -0.06515 -0.98649 D25 -2.93228 0.00002 0.00000 -0.06425 -0.06463 -2.99691 D26 2.96605 -0.00009 0.00000 -0.08990 -0.09077 2.87527 D27 0.76152 -0.00020 0.00000 -0.10554 -0.10554 0.65598 D28 -1.24943 -0.00003 0.00000 -0.10454 -0.10501 -1.35444 D29 1.19065 -0.00063 0.00000 -0.03986 -0.04002 1.15063 D30 -1.69715 -0.00042 0.00000 -0.00457 -0.00479 -1.70194 D31 1.60193 -0.00053 0.00000 -0.05958 -0.06010 1.54183 D32 -1.28587 -0.00032 0.00000 -0.02428 -0.02488 -1.31075 D33 2.96372 -0.00022 0.00000 -0.04262 -0.04232 2.92140 D34 0.07592 -0.00002 0.00000 -0.00732 -0.00709 0.06883 D35 -0.60868 0.00011 0.00000 -0.00231 -0.00169 -0.61037 D36 2.78670 0.00032 0.00000 0.03299 0.03353 2.82024 D37 -1.04627 0.00029 0.00000 -0.06994 -0.06904 -1.11531 D38 -2.99009 0.00064 0.00000 -0.04040 -0.04081 -3.03090 D39 1.06347 0.00012 0.00000 -0.06219 -0.06244 1.00103 D40 -0.88035 0.00048 0.00000 -0.03264 -0.03421 -0.91455 D41 2.77457 -0.00032 0.00000 -0.11538 -0.11592 2.65866 D42 -1.49943 -0.00015 0.00000 -0.11192 -0.11205 -1.61148 D43 0.57148 -0.00029 0.00000 -0.10773 -0.10732 0.46416 D44 1.03493 -0.00035 0.00000 -0.10045 -0.09969 0.93524 D45 3.04411 -0.00018 0.00000 -0.09699 -0.09582 2.94829 D46 -1.16817 -0.00032 0.00000 -0.09281 -0.09109 -1.25926 D47 0.94583 -0.00027 0.00000 -0.06738 -0.06787 0.87796 D48 2.95501 -0.00010 0.00000 -0.06392 -0.06400 2.89101 D49 -1.25726 -0.00024 0.00000 -0.05973 -0.05927 -1.31654 D50 -0.78064 -0.00006 0.00000 -0.07796 -0.07781 -0.85846 D51 1.22854 0.00011 0.00000 -0.07449 -0.07394 1.15460 D52 -2.98374 -0.00003 0.00000 -0.07031 -0.06921 -3.05295 D53 0.03488 0.00011 0.00000 0.09136 0.09118 0.12606 D54 -1.78181 -0.00012 0.00000 0.08302 0.08292 -1.69889 D55 0.04384 0.00001 0.00000 0.12802 0.12631 0.17015 D56 1.83894 -0.00070 0.00000 0.01843 0.01824 1.85719 D57 1.82970 0.00022 0.00000 0.07605 0.07593 1.90564 D58 0.01301 -0.00002 0.00000 0.06772 0.06767 0.08068 D59 1.83866 0.00011 0.00000 0.11271 0.11106 1.94972 D60 -2.64942 -0.00060 0.00000 0.00312 0.00299 -2.64643 D61 0.05931 0.00024 0.00000 0.13321 0.13448 0.19378 D62 -1.75738 0.00001 0.00000 0.12487 0.12622 -1.63117 D63 0.06827 0.00014 0.00000 0.16987 0.16960 0.23787 D64 1.86337 -0.00057 0.00000 0.06028 0.06154 1.92491 D65 -1.76911 0.00024 0.00000 0.05962 0.05984 -1.70927 D66 2.69739 0.00001 0.00000 0.05128 0.05158 2.74896 D67 -1.76015 0.00014 0.00000 0.09628 0.09496 -1.66518 D68 0.03495 -0.00057 0.00000 -0.01331 -0.01310 0.02185 D69 -1.88416 0.00051 0.00000 -0.01839 -0.01740 -1.90156 D70 1.24368 -0.00001 0.00000 -0.02859 -0.02782 1.21586 D71 2.77000 0.00029 0.00000 -0.00844 -0.00839 2.76161 D72 -0.38535 -0.00023 0.00000 -0.01865 -0.01881 -0.40415 D73 0.04662 0.00047 0.00000 0.01222 0.01169 0.05830 D74 -3.10873 -0.00004 0.00000 0.00201 0.00127 -3.10746 D75 -2.27469 0.00037 0.00000 -0.03547 -0.03430 -2.30899 D76 0.85315 -0.00015 0.00000 -0.04568 -0.04472 0.80843 D77 1.83185 0.00037 0.00000 -0.03867 -0.03954 1.79231 D78 -1.29385 0.00020 0.00000 -0.03367 -0.03425 -1.32810 D79 -0.10437 0.00048 0.00000 0.01005 0.01026 -0.09411 D80 3.05312 0.00032 0.00000 0.01506 0.01555 3.06866 D81 -2.80824 0.00023 0.00000 -0.04318 -0.04402 -2.85225 D82 0.34925 0.00006 0.00000 -0.03817 -0.03873 0.31052 D83 2.21607 0.00039 0.00000 -0.04884 -0.04918 2.16688 D84 -0.90963 0.00023 0.00000 -0.04383 -0.04389 -0.95352 D85 -0.00033 0.00019 0.00000 0.15544 0.15547 0.15514 D86 2.20554 -0.00030 0.00000 0.16183 0.16124 2.36678 D87 -2.04123 0.00000 0.00000 0.16745 0.16744 -1.87379 D88 -2.20008 0.00014 0.00000 0.15978 0.16040 -2.03967 D89 0.00579 -0.00034 0.00000 0.16616 0.16618 0.17197 D90 2.04221 -0.00004 0.00000 0.17179 0.17238 2.21458 D91 2.04344 0.00015 0.00000 0.16348 0.16358 2.20702 D92 -2.03387 -0.00033 0.00000 0.16986 0.16935 -1.86452 D93 0.00254 -0.00003 0.00000 0.17549 0.17555 0.17809 D94 -0.11519 -0.00017 0.00000 -0.00578 -0.00510 -0.12029 D95 3.03863 0.00029 0.00000 0.00338 0.00431 3.04295 D96 0.13596 -0.00020 0.00000 -0.00198 -0.00253 0.13343 D97 -3.01980 -0.00005 0.00000 -0.00640 -0.00718 -3.02698 Item Value Threshold Converged? Maximum Force 0.001778 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.312962 0.001800 NO RMS Displacement 0.068262 0.001200 NO Predicted change in Energy=-4.402636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053516 -0.172431 0.129658 2 6 0 -0.105430 0.042258 1.475610 3 6 0 2.409493 0.094688 0.422939 4 6 0 1.339814 -0.114444 -0.416761 5 1 0 -0.743035 -0.601904 -0.447318 6 1 0 1.504722 -0.490167 -1.408297 7 6 0 0.924283 -1.839762 2.125112 8 1 0 0.048213 -2.377231 1.854815 9 6 0 2.147062 -1.904006 1.495368 10 1 0 2.382195 -2.440957 0.612910 11 1 0 3.409153 -0.057367 0.065320 12 1 0 -1.052372 -0.151575 1.949642 13 6 0 2.265804 0.991225 1.637587 14 1 0 2.950031 0.704937 2.421075 15 1 0 2.565023 1.984872 1.322699 16 6 0 0.797581 1.051958 2.159961 17 1 0 0.741734 0.966872 3.235419 18 1 0 0.391722 2.025847 1.907921 19 6 0 1.160457 -1.468454 3.541031 20 6 0 3.191921 -1.605818 2.499449 21 8 0 2.528690 -1.250265 3.677109 22 8 0 0.399931 -1.331741 4.447786 23 8 0 4.380122 -1.613363 2.420464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372203 0.000000 3 C 2.389141 2.726849 0.000000 4 C 1.398749 2.386285 1.375880 0.000000 5 H 1.073239 2.125826 3.343803 2.139349 0.000000 6 H 2.138285 3.345592 2.124639 1.073082 2.447117 7 C 2.742273 2.241464 2.974111 3.100081 3.306000 8 H 2.799525 2.453840 3.706251 3.456660 3.012918 9 C 3.040798 2.976921 2.283364 2.740514 3.717817 10 H 3.286714 3.619238 2.542898 2.749443 3.777997 11 H 3.358226 3.788289 1.072535 2.125517 4.219003 12 H 2.129733 1.076558 3.791567 3.365085 2.458435 13 C 2.919275 2.559204 1.516508 2.510042 3.992243 14 H 3.796073 3.266327 2.158039 3.364149 4.855332 15 H 3.519228 3.305820 2.099179 2.988977 4.557150 16 C 2.484933 1.517650 2.555753 2.879932 3.450603 17 H 3.378965 2.160909 3.384105 3.855563 4.269444 18 H 2.847635 2.090138 3.163218 3.299071 3.706737 19 C 3.813457 2.854940 3.704862 4.186840 4.503456 20 C 4.185701 3.825824 2.795677 3.762815 5.017485 21 O 4.457871 3.668215 3.523170 4.411721 5.304286 22 O 4.484443 3.313170 4.719368 5.101864 5.079476 23 O 5.103293 4.873808 3.284954 4.420416 5.957681 6 7 8 9 10 6 H 0.000000 7 C 3.826656 0.000000 8 H 4.041081 1.062747 0.000000 9 C 3.292843 1.376914 2.181355 0.000000 10 H 2.942927 2.184879 2.644590 1.059403 0.000000 11 H 2.446574 3.687038 4.458697 2.654804 2.652545 12 H 4.234280 2.605366 2.484719 3.676107 4.338706 13 C 3.471481 3.170465 4.038737 2.901153 3.583767 14 H 4.263952 3.265998 4.270944 2.882408 3.672676 15 H 3.835152 4.238362 5.064131 3.915083 4.486110 16 C 3.951033 2.894705 3.523352 3.316701 4.135798 17 H 4.926379 3.023789 3.683757 3.639322 4.602386 18 H 4.308874 3.908161 4.416776 4.323790 5.058791 19 C 5.056818 1.482725 2.215013 2.312538 3.318478 20 C 4.400205 2.310203 3.300535 1.479468 2.216335 21 O 5.242863 2.308749 3.277738 2.309331 3.290672 22 O 6.018515 2.434717 2.817845 3.478035 4.457130 23 O 4.918222 3.475818 4.434962 2.434509 2.818488 11 12 13 14 15 11 H 0.000000 12 H 4.844043 0.000000 13 C 2.208804 3.523303 0.000000 14 H 2.518230 4.120085 1.078879 0.000000 15 H 2.542498 4.247706 1.084445 1.729998 0.000000 16 C 3.526816 2.216992 1.559564 2.195825 2.166837 17 H 4.267753 2.474462 2.208268 2.368194 2.831820 18 H 4.103639 2.613104 2.157709 2.924565 2.251089 19 C 4.373598 3.027095 3.300744 3.029935 4.338117 20 C 2.893073 4.520082 2.888794 2.324703 3.830247 21 O 3.904259 4.124957 3.041880 2.361772 4.001334 22 O 5.466759 3.121330 4.095714 3.841696 5.045167 23 O 2.985063 5.645396 3.444868 2.723908 4.176956 16 17 18 19 20 16 C 0.000000 17 H 1.080263 0.000000 18 H 1.084760 1.733836 0.000000 19 C 2.896811 2.489887 3.932955 0.000000 20 C 3.593312 3.628195 4.623852 2.287052 0.000000 21 O 3.255565 2.881665 4.292967 1.392187 1.397561 22 O 3.327806 2.621123 4.210033 1.191342 3.415603 23 O 4.472851 4.534273 5.423457 3.412171 1.190847 21 22 23 21 O 0.000000 22 O 2.265435 0.000000 23 O 2.266892 4.475631 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354967 0.442554 -0.717183 2 6 0 1.497941 1.277931 -0.045923 3 6 0 1.228213 -1.416661 0.273645 4 6 0 2.237928 -0.938590 -0.529455 5 1 0 2.940018 0.813149 -1.537072 6 1 0 2.745123 -1.603109 -1.202266 7 6 0 -0.341550 0.658417 -1.166922 8 1 0 -0.007332 1.250623 -1.983638 9 6 0 -0.425185 -0.715618 -1.136521 10 1 0 -0.108544 -1.390349 -1.889390 11 1 0 0.992472 -2.462967 0.272381 12 1 0 1.457524 2.325908 -0.289004 13 6 0 0.788479 -0.636335 1.497378 14 1 0 -0.245011 -0.831311 1.737924 15 1 0 1.369957 -1.017454 2.329635 16 6 0 1.059734 0.892857 1.355132 17 1 0 0.222042 1.489771 1.685185 18 1 0 1.891902 1.147733 2.002618 19 6 0 -1.350346 1.196832 -0.223040 20 6 0 -1.507382 -1.084682 -0.197656 21 8 0 -1.948612 0.101864 0.394461 22 8 0 -1.645950 2.319519 0.044328 23 8 0 -1.969806 -2.144162 0.088323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2061229 0.9061052 0.6895444 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.5395075120 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.602550950 A.U. after 15 cycles Convg = 0.6822D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378641 0.000339667 0.002337914 2 6 -0.001149702 -0.000108919 -0.001086431 3 6 -0.005300490 -0.000964261 -0.004184959 4 6 0.003533609 -0.003081623 0.005144797 5 1 -0.000174580 0.000647620 -0.000182983 6 1 0.000223298 0.000927147 -0.000371453 7 6 0.003180221 -0.001920955 -0.004790996 8 1 -0.000253423 -0.000869737 0.000695757 9 6 -0.004450534 0.005894689 0.006818463 10 1 0.001091161 -0.002321267 -0.001387256 11 1 0.001075108 0.000111006 -0.000422716 12 1 0.001516157 0.001093319 -0.001539319 13 6 0.001019602 -0.000074633 0.002158171 14 1 -0.001004713 0.002660253 -0.001140967 15 1 -0.000853741 0.000259202 -0.000113630 16 6 -0.000237786 0.002683809 -0.001145400 17 1 0.001235639 -0.001075298 -0.000719626 18 1 -0.000472939 0.000361440 0.000637480 19 6 -0.001838076 0.000207863 -0.000535453 20 6 0.001385911 -0.002515793 -0.001167744 21 8 0.001051908 -0.002338216 0.000604421 22 8 0.000053321 -0.000081531 0.000372477 23 8 0.000748690 0.000166220 0.000019454 ------------------------------------------------------------------- Cartesian Forces: Max 0.006818463 RMS 0.002116235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005204683 RMS 0.000897603 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04091 0.00008 0.00264 0.00546 0.00722 Eigenvalues --- 0.01097 0.01285 0.01354 0.01739 0.01897 Eigenvalues --- 0.01961 0.02219 0.02500 0.02588 0.03105 Eigenvalues --- 0.03235 0.03521 0.03725 0.04009 0.04062 Eigenvalues --- 0.04717 0.04747 0.06118 0.06332 0.06449 Eigenvalues --- 0.06957 0.07458 0.07763 0.08121 0.08984 Eigenvalues --- 0.09096 0.11427 0.11884 0.12175 0.12516 Eigenvalues --- 0.13830 0.15747 0.16360 0.19040 0.22037 Eigenvalues --- 0.22381 0.22592 0.23523 0.23606 0.24378 Eigenvalues --- 0.24754 0.25664 0.25769 0.27200 0.29089 Eigenvalues --- 0.29287 0.29731 0.30371 0.30478 0.31063 Eigenvalues --- 0.31347 0.35374 0.35472 0.37355 0.41130 Eigenvalues --- 0.53513 0.85601 0.86933 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R10 1 0.43109 0.43028 0.27432 0.24716 0.22642 R5 D66 D81 D36 D60 1 0.22386 0.13917 -0.13469 0.13049 -0.12780 RFO step: Lambda0=4.014625594D-05 Lambda=-1.75997502D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02561080 RMS(Int)= 0.00042263 Iteration 2 RMS(Cart)= 0.00047074 RMS(Int)= 0.00013443 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00013443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59309 -0.00321 0.00000 -0.00707 -0.00705 2.58604 R2 2.64325 -0.00068 0.00000 -0.00194 -0.00185 2.64141 R3 2.02813 -0.00003 0.00000 -0.00025 -0.00025 2.02788 R4 4.23575 0.00157 0.00000 0.03771 0.03760 4.27335 R5 4.63709 0.00051 0.00000 0.04791 0.04803 4.68512 R6 2.03440 -0.00233 0.00000 -0.00573 -0.00568 2.02872 R7 2.86794 0.00065 0.00000 0.00128 0.00122 2.86916 R8 2.60004 -0.00520 0.00000 -0.01717 -0.01710 2.58293 R9 4.31493 0.00080 0.00000 -0.03467 -0.03489 4.28005 R10 4.80538 0.00069 0.00000 -0.02522 -0.02484 4.78054 R11 2.02680 0.00083 0.00000 0.00251 0.00253 2.02932 R12 2.86579 0.00184 0.00000 0.00627 0.00627 2.87205 R13 2.02783 0.00005 0.00000 0.00027 0.00027 2.02810 R14 2.00830 -0.00013 0.00000 0.00207 0.00204 2.01034 R15 2.60199 -0.00295 0.00000 -0.02044 -0.02029 2.58170 R16 4.92343 0.00038 0.00000 0.05889 0.05881 4.98224 R17 2.80194 0.00001 0.00000 0.00061 0.00055 2.80250 R18 2.00198 0.00152 0.00000 0.01214 0.01199 2.01397 R19 5.01685 0.00072 0.00000 -0.02188 -0.02196 4.99489 R20 2.79579 -0.00009 0.00000 0.00267 0.00283 2.79862 R21 2.03879 -0.00217 0.00000 -0.00382 -0.00382 2.03497 R22 2.04930 0.00003 0.00000 0.00017 0.00017 2.04947 R23 2.94715 -0.00131 0.00000 -0.00153 -0.00161 2.94554 R24 2.04140 -0.00070 0.00000 -0.00122 -0.00122 2.04018 R25 2.04990 0.00035 0.00000 0.00020 0.00020 2.05010 R26 2.63085 0.00109 0.00000 0.00797 0.00778 2.63863 R27 2.25131 0.00024 0.00000 -0.00036 -0.00036 2.25095 R28 2.64101 -0.00011 0.00000 -0.00077 -0.00083 2.64017 R29 2.25038 0.00074 0.00000 0.00000 0.00000 2.25038 A1 2.07511 -0.00036 0.00000 0.00180 0.00168 2.07679 A2 2.09897 0.00024 0.00000 0.00020 0.00026 2.09923 A3 2.08186 0.00014 0.00000 -0.00157 -0.00150 2.08036 A4 1.67061 -0.00122 0.00000 -0.01853 -0.01853 1.65207 A5 1.56086 -0.00094 0.00000 -0.02207 -0.02207 1.53879 A6 2.10089 0.00008 0.00000 -0.00582 -0.00562 2.09527 A7 2.06857 -0.00006 0.00000 0.00681 0.00667 2.07524 A8 1.72603 0.00164 0.00000 -0.00141 -0.00144 1.72459 A9 1.37913 0.00000 0.00000 0.02070 0.02073 1.39986 A10 2.15203 0.00149 0.00000 -0.00361 -0.00368 2.14835 A11 2.03153 -0.00022 0.00000 0.00086 0.00080 2.03232 A12 1.63508 -0.00099 0.00000 -0.00697 -0.00696 1.62812 A13 1.45623 -0.00101 0.00000 -0.00300 -0.00288 1.45335 A14 2.09391 0.00088 0.00000 0.00290 0.00295 2.09687 A15 2.10020 -0.00008 0.00000 -0.00427 -0.00441 2.09578 A16 1.70158 0.00168 0.00000 0.02051 0.02055 1.72213 A17 1.46414 -0.00020 0.00000 -0.00247 -0.00240 1.46174 A18 2.12780 0.00196 0.00000 0.02492 0.02488 2.15268 A19 2.02549 -0.00093 0.00000 -0.00544 -0.00555 2.01994 A20 2.07469 0.00111 0.00000 0.00352 0.00336 2.07805 A21 2.08033 -0.00019 0.00000 0.00097 0.00092 2.08125 A22 2.09170 -0.00067 0.00000 0.00182 0.00176 2.09346 A23 1.89085 0.00004 0.00000 -0.00682 -0.00688 1.88397 A24 1.71087 0.00090 0.00000 0.00819 0.00813 1.71900 A25 2.20451 0.00093 0.00000 0.00498 0.00496 2.20948 A26 1.25050 -0.00023 0.00000 0.01439 0.01444 1.26494 A27 2.09535 -0.00099 0.00000 -0.01068 -0.01077 2.08458 A28 2.30931 -0.00048 0.00000 -0.01328 -0.01336 2.29594 A29 1.88282 -0.00018 0.00000 0.00111 0.00121 1.88403 A30 1.59369 0.00078 0.00000 0.00274 0.00279 1.59649 A31 1.85046 -0.00019 0.00000 0.01326 0.01299 1.86345 A32 1.63200 0.00141 0.00000 0.03151 0.03134 1.66333 A33 2.21645 -0.00003 0.00000 -0.00371 -0.00407 2.21238 A34 2.26022 -0.00008 0.00000 0.01589 0.01562 2.27584 A35 1.88323 0.00148 0.00000 0.00882 0.00841 1.89164 A36 1.36775 -0.00024 0.00000 -0.00477 -0.00446 1.36329 A37 2.10683 -0.00180 0.00000 -0.02372 -0.02403 2.08280 A38 1.46021 0.00040 0.00000 0.02501 0.02480 1.48501 A39 1.94410 0.00100 0.00000 0.00365 0.00378 1.94788 A40 1.85769 0.00049 0.00000 -0.00253 -0.00244 1.85524 A41 1.96113 -0.00086 0.00000 0.00262 0.00226 1.96339 A42 1.85357 -0.00046 0.00000 -0.00015 -0.00021 1.85336 A43 1.94352 -0.00014 0.00000 -0.00161 -0.00155 1.94196 A44 1.89794 0.00000 0.00000 -0.00236 -0.00222 1.89572 A45 1.96407 -0.00015 0.00000 0.00016 -0.00032 1.96375 A46 1.94525 0.00057 0.00000 -0.00317 -0.00307 1.94218 A47 1.84410 -0.00029 0.00000 0.00324 0.00336 1.84746 A48 1.95958 -0.00079 0.00000 -0.00855 -0.00844 1.95114 A49 1.88533 0.00059 0.00000 0.00784 0.00799 1.89331 A50 1.85739 0.00012 0.00000 0.00186 0.00181 1.85920 A51 1.86411 -0.00020 0.00000 -0.00185 -0.00201 1.86210 A52 2.28350 0.00038 0.00000 0.00471 0.00477 2.28828 A53 2.13532 -0.00017 0.00000 -0.00267 -0.00261 2.13271 A54 1.86295 -0.00085 0.00000 -0.00541 -0.00524 1.85771 A55 2.28946 0.00056 0.00000 0.00177 0.00167 2.29113 A56 2.13059 0.00030 0.00000 0.00372 0.00363 2.13422 A57 1.92214 -0.00019 0.00000 0.00101 0.00080 1.92294 D1 -1.19144 -0.00030 0.00000 0.01107 0.01112 -1.18033 D2 -1.62619 -0.00026 0.00000 0.01688 0.01683 -1.60936 D3 -2.96836 0.00032 0.00000 0.00518 0.00504 -2.96332 D4 0.61273 0.00088 0.00000 0.00023 0.00010 0.61283 D5 1.69976 -0.00023 0.00000 0.01279 0.01288 1.71264 D6 1.26501 -0.00018 0.00000 0.01859 0.01860 1.28361 D7 -0.07716 0.00040 0.00000 0.00689 0.00681 -0.07035 D8 -2.77925 0.00096 0.00000 0.00194 0.00187 -2.77739 D9 0.05173 -0.00045 0.00000 -0.01999 -0.02001 0.03172 D10 2.90621 0.00039 0.00000 0.00454 0.00460 2.91081 D11 -2.84196 -0.00054 0.00000 -0.02194 -0.02200 -2.86397 D12 0.01252 0.00030 0.00000 0.00259 0.00260 0.01512 D13 0.89592 0.00048 0.00000 0.02187 0.02188 0.91779 D14 2.84932 0.00068 0.00000 0.02453 0.02456 2.87388 D15 -1.20006 0.00050 0.00000 0.01956 0.01960 -1.18047 D16 0.75334 0.00069 0.00000 0.02222 0.02228 0.77562 D17 -0.68858 -0.00025 0.00000 0.04140 0.04142 -0.64716 D18 -2.90787 0.00047 0.00000 0.05542 0.05551 -2.85237 D19 1.36489 0.00020 0.00000 0.05295 0.05298 1.41788 D20 1.08340 -0.00072 0.00000 0.02075 0.02064 1.10404 D21 -1.13590 -0.00001 0.00000 0.03476 0.03473 -1.10116 D22 3.13687 -0.00027 0.00000 0.03229 0.03221 -3.11410 D23 1.23280 -0.00044 0.00000 0.01256 0.01249 1.24530 D24 -0.98649 0.00027 0.00000 0.02657 0.02658 -0.95991 D25 -2.99691 0.00001 0.00000 0.02410 0.02406 -2.97285 D26 2.87527 0.00021 0.00000 0.03840 0.03832 2.91360 D27 0.65598 0.00093 0.00000 0.05241 0.05241 0.70839 D28 -1.35444 0.00067 0.00000 0.04994 0.04989 -1.30455 D29 1.15063 0.00108 0.00000 0.02223 0.02233 1.17296 D30 -1.70194 0.00015 0.00000 -0.00233 -0.00232 -1.70426 D31 1.54183 0.00140 0.00000 0.02977 0.02982 1.57165 D32 -1.31075 0.00047 0.00000 0.00522 0.00518 -1.30557 D33 2.92140 0.00034 0.00000 0.02437 0.02454 2.94595 D34 0.06883 -0.00059 0.00000 -0.00018 -0.00010 0.06873 D35 -0.61037 -0.00028 0.00000 0.00319 0.00327 -0.60710 D36 2.82024 -0.00121 0.00000 -0.02137 -0.02137 2.79886 D37 -1.11531 0.00028 0.00000 0.01477 0.01500 -1.10031 D38 -3.03090 -0.00171 0.00000 -0.00706 -0.00713 -3.03803 D39 1.00103 0.00027 0.00000 0.01225 0.01231 1.01334 D40 -0.91455 -0.00173 0.00000 -0.00958 -0.00983 -0.92438 D41 2.65866 0.00023 0.00000 0.03840 0.03838 2.69704 D42 -1.61148 0.00048 0.00000 0.03864 0.03866 -1.57282 D43 0.46416 0.00030 0.00000 0.03564 0.03568 0.49984 D44 0.93524 0.00039 0.00000 0.03502 0.03506 0.97030 D45 2.94829 0.00063 0.00000 0.03527 0.03534 2.98364 D46 -1.25926 0.00046 0.00000 0.03226 0.03237 -1.22689 D47 0.87796 0.00027 0.00000 0.02760 0.02755 0.90551 D48 2.89101 0.00051 0.00000 0.02784 0.02783 2.91884 D49 -1.31654 0.00034 0.00000 0.02484 0.02485 -1.29169 D50 -0.85846 0.00002 0.00000 0.01980 0.01983 -0.83862 D51 1.15460 0.00026 0.00000 0.02004 0.02011 1.17471 D52 -3.05295 0.00009 0.00000 0.01704 0.01714 -3.03582 D53 0.12606 -0.00052 0.00000 -0.02375 -0.02381 0.10225 D54 -1.69889 0.00019 0.00000 -0.03394 -0.03400 -1.73289 D55 0.17015 -0.00031 0.00000 -0.02939 -0.02965 0.14050 D56 1.85719 0.00148 0.00000 0.01905 0.01909 1.87628 D57 1.90564 -0.00064 0.00000 -0.01737 -0.01736 1.88827 D58 0.08068 0.00007 0.00000 -0.02756 -0.02756 0.05313 D59 1.94972 -0.00044 0.00000 -0.02300 -0.02320 1.92652 D60 -2.64643 0.00135 0.00000 0.02544 0.02554 -2.62089 D61 0.19378 -0.00081 0.00000 -0.03404 -0.03386 0.15992 D62 -1.63117 -0.00010 0.00000 -0.04423 -0.04405 -1.67522 D63 0.23787 -0.00061 0.00000 -0.03967 -0.03970 0.19817 D64 1.92491 0.00118 0.00000 0.00877 0.00904 1.93395 D65 -1.70927 -0.00148 0.00000 -0.03065 -0.03063 -1.73990 D66 2.74896 -0.00077 0.00000 -0.04083 -0.04082 2.70814 D67 -1.66518 -0.00128 0.00000 -0.03628 -0.03647 -1.70165 D68 0.02185 0.00051 0.00000 0.01216 0.01228 0.03413 D69 -1.90156 -0.00111 0.00000 -0.02257 -0.02257 -1.92413 D70 1.21586 -0.00023 0.00000 -0.01341 -0.01339 1.20247 D71 2.76161 -0.00093 0.00000 -0.03389 -0.03381 2.72780 D72 -0.40415 -0.00005 0.00000 -0.02472 -0.02463 -0.42879 D73 0.05830 -0.00075 0.00000 -0.02634 -0.02640 0.03190 D74 -3.10746 0.00013 0.00000 -0.01718 -0.01722 -3.12468 D75 -2.30899 -0.00053 0.00000 -0.01332 -0.01334 -2.32233 D76 0.80843 0.00036 0.00000 -0.00415 -0.00416 0.80427 D77 1.79231 0.00045 0.00000 0.03305 0.03326 1.82557 D78 -1.32810 0.00018 0.00000 0.02872 0.02894 -1.29915 D79 -0.09411 -0.00011 0.00000 0.00610 0.00605 -0.08806 D80 3.06866 -0.00038 0.00000 0.00178 0.00174 3.07040 D81 -2.85225 0.00065 0.00000 0.05014 0.04968 -2.80258 D82 0.31052 0.00038 0.00000 0.04582 0.04536 0.35589 D83 2.16688 0.00012 0.00000 0.03218 0.03249 2.19937 D84 -0.95352 -0.00015 0.00000 0.02786 0.02818 -0.92535 D85 0.15514 -0.00028 0.00000 -0.05379 -0.05377 0.10137 D86 2.36678 -0.00028 0.00000 -0.06500 -0.06504 2.30174 D87 -1.87379 -0.00021 0.00000 -0.06273 -0.06271 -1.93650 D88 -2.03967 -0.00084 0.00000 -0.05942 -0.05935 -2.09902 D89 0.17197 -0.00083 0.00000 -0.07063 -0.07061 0.10135 D90 2.21458 -0.00076 0.00000 -0.06835 -0.06829 2.14629 D91 2.20702 -0.00019 0.00000 -0.05687 -0.05686 2.15016 D92 -1.86452 -0.00018 0.00000 -0.06808 -0.06813 -1.93265 D93 0.17809 -0.00011 0.00000 -0.06580 -0.06581 0.11229 D94 -0.12029 0.00070 0.00000 0.03064 0.03068 -0.08962 D95 3.04295 -0.00010 0.00000 0.02231 0.02238 3.06532 D96 0.13343 -0.00048 0.00000 -0.02390 -0.02385 0.10957 D97 -3.02698 -0.00024 0.00000 -0.02008 -0.02004 -3.04702 Item Value Threshold Converged? Maximum Force 0.005205 0.000450 NO RMS Force 0.000898 0.000300 NO Maximum Displacement 0.146875 0.001800 NO RMS Displacement 0.025571 0.001200 NO Predicted change in Energy=-9.620864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054739 -0.168120 0.136031 2 6 0 -0.106691 0.063245 1.475109 3 6 0 2.406561 0.088022 0.421499 4 6 0 1.342487 -0.136093 -0.406598 5 1 0 -0.745853 -0.590365 -0.440443 6 1 0 1.504708 -0.521395 -1.395052 7 6 0 0.928978 -1.841863 2.116754 8 1 0 0.057565 -2.384001 1.836660 9 6 0 2.148176 -1.885755 1.501884 10 1 0 2.399983 -2.433675 0.623140 11 1 0 3.408386 -0.060399 0.064400 12 1 0 -1.056977 -0.116706 1.941033 13 6 0 2.261876 1.021558 1.612064 14 1 0 2.965896 0.782660 2.391106 15 1 0 2.528063 2.011143 1.256988 16 6 0 0.803927 1.065582 2.161636 17 1 0 0.776375 0.949185 3.234606 18 1 0 0.384681 2.042742 1.946403 19 6 0 1.148678 -1.501849 3.543452 20 6 0 3.193331 -1.623515 2.517826 21 8 0 2.522985 -1.314289 3.703979 22 8 0 0.381014 -1.373383 4.445131 23 8 0 4.381740 -1.629557 2.441889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368473 0.000000 3 C 2.382890 2.725279 0.000000 4 C 1.397772 2.383416 1.366830 0.000000 5 H 1.073108 2.122516 3.337793 2.137445 0.000000 6 H 2.138090 3.343088 2.117684 1.073227 2.445621 7 C 2.736599 2.261362 2.963376 3.073751 3.303114 8 H 2.793255 2.479256 3.692067 3.425831 3.007958 9 C 3.032870 2.980560 2.264904 2.711596 3.718342 10 H 3.296996 3.639214 2.529755 2.730850 3.798064 11 H 3.356141 3.789611 1.073872 2.120261 4.218226 12 H 2.120516 1.073551 3.787743 3.356959 2.447975 13 C 2.909547 2.558756 1.519826 2.502085 3.982150 14 H 3.803180 3.285939 2.162112 3.362545 4.866204 15 H 3.481819 3.283872 2.100286 2.963736 4.513052 16 C 2.487243 1.518296 2.559715 2.886156 3.451781 17 H 3.371987 2.158825 3.363433 3.841442 4.265369 18 H 2.876494 2.093316 3.199103 3.346838 3.729395 19 C 3.819169 2.881582 3.722439 4.183987 4.504606 20 C 4.200223 3.850008 2.818324 3.767001 5.033480 21 O 4.487337 3.712230 3.571373 4.436052 5.327813 22 O 4.486364 3.335085 4.735839 5.098489 5.074622 23 O 5.116221 4.893491 3.306568 4.425085 5.973271 6 7 8 9 10 6 H 0.000000 7 C 3.795772 0.000000 8 H 4.000936 1.063827 0.000000 9 C 3.266155 1.366175 2.175081 0.000000 10 H 2.920862 2.178298 2.638565 1.065746 0.000000 11 H 2.442643 3.678754 4.446125 2.643182 2.638466 12 H 4.225574 2.636487 2.528581 3.687193 4.365291 13 C 3.463634 3.198517 4.062913 2.911621 3.596621 14 H 4.262701 3.333530 4.335152 2.929133 3.713593 15 H 3.807141 4.259334 5.075103 3.923022 4.491612 16 C 3.957224 2.910479 3.544332 3.309481 4.142363 17 H 4.911905 3.010453 3.685250 3.594585 4.571608 18 H 4.358277 3.926249 4.440169 4.329041 5.084366 19 C 5.047462 1.483019 2.209493 2.305294 3.310935 20 C 4.401900 2.309940 3.297780 1.480964 2.208074 21 O 5.259818 2.310513 3.272531 2.305705 3.280202 22 O 6.008021 2.437433 2.816041 3.471036 4.450626 23 O 4.922139 3.474529 4.431025 2.436813 2.807457 11 12 13 14 15 11 H 0.000000 12 H 4.844006 0.000000 13 C 2.209158 3.524011 0.000000 14 H 2.513982 4.146678 1.076857 0.000000 15 H 2.547258 4.224710 1.084534 1.728320 0.000000 16 C 3.528377 2.215724 1.558712 2.192444 2.164514 17 H 4.242281 2.484076 2.201044 2.352281 2.847304 18 H 4.136173 2.596464 2.162975 2.906585 2.251750 19 C 4.391795 3.057987 3.367054 3.138338 4.412679 20 C 2.916998 4.546238 2.946935 2.420220 3.904233 21 O 3.950027 4.166331 3.146500 2.513364 4.128715 22 O 5.484498 3.149217 4.159286 3.943242 5.121436 23 O 3.010337 5.667383 3.494402 2.797497 4.253799 16 17 18 19 20 16 C 0.000000 17 H 1.079616 0.000000 18 H 1.084866 1.734577 0.000000 19 C 2.935979 2.498312 3.962118 0.000000 20 C 3.614881 3.601976 4.653652 2.290703 0.000000 21 O 3.316288 2.897286 4.350985 1.396305 1.397120 22 O 3.367753 2.648774 4.232443 1.191149 3.418508 23 O 4.488103 4.502995 5.450483 3.417959 1.190849 21 22 23 21 O 0.000000 22 O 2.267342 0.000000 23 O 2.268753 4.481564 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.345063 0.458759 -0.735324 2 6 0 1.508639 1.283737 -0.033523 3 6 0 1.244404 -1.414554 0.243152 4 6 0 2.221211 -0.924578 -0.577821 5 1 0 2.920923 0.842750 -1.555383 6 1 0 2.715576 -1.577624 -1.271327 7 6 0 -0.352270 0.654500 -1.153717 8 1 0 -0.029909 1.245752 -1.977266 9 6 0 -0.428799 -0.708842 -1.110418 10 1 0 -0.135571 -1.388786 -1.876910 11 1 0 1.014069 -2.463430 0.240865 12 1 0 1.474012 2.332655 -0.259540 13 6 0 0.856090 -0.656392 1.501831 14 1 0 -0.154760 -0.876071 1.801069 15 1 0 1.494474 -1.033412 2.293371 16 6 0 1.084720 0.879577 1.367252 17 1 0 0.223732 1.443086 1.693945 18 1 0 1.904591 1.163546 2.018488 19 6 0 -1.365786 1.199031 -0.217974 20 6 0 -1.521773 -1.086117 -0.185038 21 8 0 -1.985713 0.102392 0.384304 22 8 0 -1.659768 2.321392 0.051686 23 8 0 -1.976536 -2.148682 0.101781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2040398 0.8955605 0.6834149 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6018586746 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603284551 A.U. after 13 cycles Convg = 0.3766D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001338838 -0.000071692 0.000064308 2 6 -0.000191157 0.001343729 -0.000967922 3 6 0.002359827 0.002109679 0.000856854 4 6 -0.001019003 -0.001332047 -0.001747077 5 1 -0.000247212 0.000204160 0.000017876 6 1 0.000054748 0.000166949 -0.000090152 7 6 -0.005298304 -0.002018645 0.002331196 8 1 0.000028382 0.000656557 -0.000295413 9 6 0.006514498 -0.001933864 -0.003389069 10 1 -0.000795167 0.000982571 0.001544870 11 1 0.000105027 -0.000338198 -0.000163535 12 1 -0.000062485 0.000308623 0.000293942 13 6 -0.000647687 -0.000679147 0.000041799 14 1 0.000883474 -0.000232993 0.000738337 15 1 -0.000295946 -0.000067300 -0.000323666 16 6 -0.000337275 0.000036534 0.000102711 17 1 0.000212683 -0.000573983 -0.000003842 18 1 -0.000125737 0.000086007 0.000427219 19 6 0.001067095 0.000167256 0.000023435 20 6 -0.000909726 0.000622533 0.001094547 21 8 0.000118669 0.000550226 -0.000245857 22 8 0.000027352 0.000021083 -0.000141247 23 8 -0.000103219 -0.000008036 -0.000169311 ------------------------------------------------------------------- Cartesian Forces: Max 0.006514498 RMS 0.001365263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004269558 RMS 0.000506173 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04078 -0.00237 0.00199 0.00547 0.00737 Eigenvalues --- 0.01090 0.01289 0.01356 0.01738 0.01873 Eigenvalues --- 0.01950 0.02222 0.02502 0.02579 0.03156 Eigenvalues --- 0.03265 0.03564 0.03727 0.04007 0.04065 Eigenvalues --- 0.04739 0.04761 0.06147 0.06425 0.06495 Eigenvalues --- 0.07165 0.07477 0.07767 0.08274 0.09006 Eigenvalues --- 0.09293 0.11499 0.11956 0.12230 0.12624 Eigenvalues --- 0.13866 0.15990 0.16379 0.19071 0.22082 Eigenvalues --- 0.22395 0.22824 0.23560 0.23683 0.24466 Eigenvalues --- 0.24816 0.25708 0.25907 0.27237 0.29111 Eigenvalues --- 0.29297 0.29738 0.30395 0.30492 0.31079 Eigenvalues --- 0.31424 0.35374 0.35473 0.37377 0.41168 Eigenvalues --- 0.53667 0.85604 0.86936 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R5 1 -0.43197 -0.43074 -0.27815 -0.24816 -0.22528 R10 D66 D81 D36 D8 1 -0.22483 -0.13640 0.13173 -0.12980 0.12865 RFO step: Lambda0=1.586573061D-06 Lambda=-3.04545409D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05887427 RMS(Int)= 0.00205457 Iteration 2 RMS(Cart)= 0.00238525 RMS(Int)= 0.00056126 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00056126 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58604 0.00056 0.00000 0.00316 0.00329 2.58933 R2 2.64141 0.00170 0.00000 -0.00072 -0.00008 2.64132 R3 2.02788 0.00009 0.00000 0.00030 0.00030 2.02818 R4 4.27335 0.00042 0.00000 0.07612 0.07553 4.34889 R5 4.68512 0.00008 0.00000 0.09870 0.09933 4.78444 R6 2.02872 0.00011 0.00000 0.00406 0.00455 2.03326 R7 2.86916 -0.00005 0.00000 -0.00452 -0.00465 2.86451 R8 2.58293 0.00286 0.00000 0.03431 0.03481 2.61774 R9 4.28005 0.00018 0.00000 -0.06697 -0.06787 4.21218 R10 4.78054 -0.00010 0.00000 -0.05222 -0.05217 4.72838 R11 2.02932 0.00038 0.00000 0.00040 0.00107 2.03039 R12 2.87205 -0.00011 0.00000 -0.00108 -0.00118 2.87088 R13 2.02810 0.00003 0.00000 -0.00035 -0.00035 2.02775 R14 2.01034 -0.00018 0.00000 -0.00734 -0.00743 2.00291 R15 2.58170 0.00427 0.00000 0.07113 0.07102 2.65272 R16 4.98224 0.00025 0.00000 0.09267 0.09252 5.07476 R17 2.80250 0.00014 0.00000 -0.00786 -0.00771 2.79479 R18 2.01397 -0.00173 0.00000 -0.02429 -0.02394 1.99003 R19 4.99489 -0.00008 0.00000 -0.07039 -0.07036 4.92453 R20 2.79862 -0.00004 0.00000 0.00338 0.00337 2.80199 R21 2.03497 0.00116 0.00000 0.01223 0.01223 2.04719 R22 2.04947 -0.00003 0.00000 0.00043 0.00043 2.04990 R23 2.94554 0.00042 0.00000 -0.00029 -0.00059 2.94495 R24 2.04018 0.00005 0.00000 -0.00271 -0.00271 2.03747 R25 2.05010 0.00004 0.00000 0.00013 0.00013 2.05023 R26 2.63863 0.00010 0.00000 -0.00287 -0.00300 2.63563 R27 2.25095 -0.00012 0.00000 0.00076 0.00076 2.25170 R28 2.64017 -0.00015 0.00000 -0.01290 -0.01314 2.62703 R29 2.25038 -0.00009 0.00000 0.00093 0.00093 2.25131 A1 2.07679 -0.00015 0.00000 0.00152 0.00072 2.07751 A2 2.09923 -0.00009 0.00000 -0.00735 -0.00706 2.09217 A3 2.08036 0.00026 0.00000 0.00845 0.00887 2.08923 A4 1.65207 0.00043 0.00000 -0.00574 -0.00594 1.64613 A5 1.53879 0.00026 0.00000 -0.02732 -0.02666 1.51213 A6 2.09527 -0.00007 0.00000 -0.00280 -0.00193 2.09335 A7 2.07524 0.00027 0.00000 0.02985 0.02880 2.10405 A8 1.72459 -0.00054 0.00000 -0.03651 -0.03607 1.68852 A9 1.39986 0.00004 0.00000 0.03758 0.03766 1.43753 A10 2.14835 -0.00057 0.00000 -0.04183 -0.04185 2.10649 A11 2.03232 -0.00011 0.00000 -0.01423 -0.01455 2.01777 A12 1.62812 0.00017 0.00000 0.02139 0.02144 1.64956 A13 1.45335 0.00035 0.00000 0.03777 0.03821 1.49156 A14 2.09687 -0.00001 0.00000 -0.00580 -0.00537 2.09150 A15 2.09578 -0.00033 0.00000 -0.01328 -0.01396 2.08182 A16 1.72213 -0.00026 0.00000 0.01343 0.01305 1.73518 A17 1.46174 -0.00005 0.00000 -0.02123 -0.02086 1.44088 A18 2.15268 -0.00063 0.00000 0.01025 0.00947 2.16214 A19 2.01994 0.00047 0.00000 0.00705 0.00691 2.02685 A20 2.07805 -0.00024 0.00000 -0.00356 -0.00409 2.07396 A21 2.08125 0.00022 0.00000 0.00907 0.00909 2.09034 A22 2.09346 0.00007 0.00000 0.00174 0.00183 2.09529 A23 1.88397 -0.00007 0.00000 -0.02441 -0.02549 1.85847 A24 1.71900 0.00010 0.00000 -0.02432 -0.02460 1.69441 A25 2.20948 0.00015 0.00000 -0.00126 -0.00107 2.20840 A26 1.26494 -0.00002 0.00000 0.04015 0.04081 1.30576 A27 2.08458 0.00074 0.00000 0.02317 0.02308 2.10766 A28 2.29594 -0.00004 0.00000 -0.02915 -0.03094 2.26500 A29 1.88403 -0.00078 0.00000 -0.00725 -0.00772 1.87631 A30 1.59649 0.00024 0.00000 -0.03285 -0.03333 1.56316 A31 1.86345 -0.00041 0.00000 0.01417 0.01336 1.87681 A32 1.66333 -0.00002 0.00000 0.00256 0.00267 1.66600 A33 2.21238 -0.00004 0.00000 -0.01700 -0.01656 2.19582 A34 2.27584 -0.00030 0.00000 0.02289 0.02148 2.29731 A35 1.89164 -0.00056 0.00000 -0.02028 -0.02004 1.87160 A36 1.36329 0.00017 0.00000 -0.00974 -0.00943 1.35386 A37 2.08280 0.00070 0.00000 0.02589 0.02491 2.10771 A38 1.48501 0.00025 0.00000 0.02716 0.02786 1.51287 A39 1.94788 -0.00032 0.00000 -0.00491 -0.00425 1.94363 A40 1.85524 -0.00009 0.00000 -0.01376 -0.01303 1.84222 A41 1.96339 0.00039 0.00000 0.01171 0.00928 1.97267 A42 1.85336 0.00016 0.00000 0.00407 0.00361 1.85697 A43 1.94196 0.00015 0.00000 0.00608 0.00660 1.94857 A44 1.89572 -0.00032 0.00000 -0.00468 -0.00366 1.89206 A45 1.96375 0.00042 0.00000 0.00053 -0.00191 1.96184 A46 1.94218 -0.00021 0.00000 -0.00541 -0.00453 1.93765 A47 1.84746 -0.00011 0.00000 0.01111 0.01166 1.85912 A48 1.95114 -0.00013 0.00000 -0.00426 -0.00382 1.94732 A49 1.89331 -0.00009 0.00000 0.00551 0.00648 1.89979 A50 1.85920 0.00010 0.00000 -0.00663 -0.00701 1.85219 A51 1.86210 0.00041 0.00000 0.00862 0.00875 1.87085 A52 2.28828 -0.00028 0.00000 -0.00296 -0.00309 2.28519 A53 2.13271 -0.00014 0.00000 -0.00588 -0.00603 2.12668 A54 1.85771 0.00042 0.00000 0.01472 0.01469 1.87240 A55 2.29113 -0.00040 0.00000 -0.01361 -0.01360 2.27753 A56 2.13422 -0.00002 0.00000 -0.00123 -0.00124 2.13298 A57 1.92294 0.00051 0.00000 0.00547 0.00540 1.92834 D1 -1.18033 0.00001 0.00000 0.01888 0.01888 -1.16144 D2 -1.60936 0.00011 0.00000 0.03665 0.03697 -1.57239 D3 -2.96332 -0.00011 0.00000 0.00875 0.00868 -2.95463 D4 0.61283 -0.00030 0.00000 -0.02065 -0.02114 0.59169 D5 1.71264 0.00016 0.00000 0.03200 0.03193 1.74457 D6 1.28361 0.00025 0.00000 0.04977 0.05002 1.33363 D7 -0.07035 0.00004 0.00000 0.02186 0.02173 -0.04862 D8 -2.77739 -0.00016 0.00000 -0.00753 -0.00809 -2.78548 D9 0.03172 -0.00010 0.00000 -0.02992 -0.03017 0.00156 D10 2.91081 0.00016 0.00000 0.00097 0.00086 2.91167 D11 -2.86397 -0.00020 0.00000 -0.04063 -0.04090 -2.90487 D12 0.01512 0.00006 0.00000 -0.00974 -0.00988 0.00524 D13 0.91779 0.00044 0.00000 0.06062 0.06034 0.97813 D14 2.87388 -0.00039 0.00000 0.03560 0.03566 2.90953 D15 -1.18047 0.00017 0.00000 0.03796 0.03830 -1.14216 D16 0.77562 -0.00067 0.00000 0.01294 0.01362 0.78924 D17 -0.64716 0.00007 0.00000 0.10466 0.10469 -0.54248 D18 -2.85237 0.00008 0.00000 0.11429 0.11486 -2.73751 D19 1.41788 0.00012 0.00000 0.11856 0.11886 1.53673 D20 1.10404 0.00033 0.00000 0.08412 0.08277 1.18681 D21 -1.10116 0.00034 0.00000 0.09375 0.09294 -1.00822 D22 -3.11410 0.00038 0.00000 0.09802 0.09694 -3.01717 D23 1.24530 0.00023 0.00000 0.05799 0.05767 1.30297 D24 -0.95991 0.00024 0.00000 0.06762 0.06785 -0.89206 D25 -2.97285 0.00028 0.00000 0.07189 0.07184 -2.90100 D26 2.91360 -0.00012 0.00000 0.07401 0.07358 2.98718 D27 0.70839 -0.00011 0.00000 0.08363 0.08376 0.79215 D28 -1.30455 -0.00007 0.00000 0.08790 0.08776 -1.21679 D29 1.17296 0.00034 0.00000 0.03150 0.03115 1.20411 D30 -1.70426 0.00005 0.00000 -0.00072 -0.00108 -1.70533 D31 1.57165 -0.00002 0.00000 0.03752 0.03715 1.60880 D32 -1.30557 -0.00030 0.00000 0.00530 0.00492 -1.30064 D33 2.94595 0.00014 0.00000 0.03709 0.03703 2.98298 D34 0.06873 -0.00014 0.00000 0.00487 0.00481 0.07354 D35 -0.60710 0.00060 0.00000 0.00528 0.00582 -0.60128 D36 2.79886 0.00031 0.00000 -0.02694 -0.02640 2.77246 D37 -1.10031 0.00015 0.00000 0.05589 0.05604 -1.04427 D38 -3.03803 0.00084 0.00000 0.07355 0.07359 -2.96444 D39 1.01334 -0.00019 0.00000 0.04898 0.04882 1.06216 D40 -0.92438 0.00050 0.00000 0.06664 0.06637 -0.85801 D41 2.69704 -0.00013 0.00000 0.09539 0.09493 2.79196 D42 -1.57282 -0.00016 0.00000 0.08979 0.08967 -1.48315 D43 0.49984 -0.00039 0.00000 0.08193 0.08210 0.58194 D44 0.97030 -0.00010 0.00000 0.06518 0.06535 1.03566 D45 2.98364 -0.00012 0.00000 0.05958 0.06009 3.04373 D46 -1.22689 -0.00035 0.00000 0.05173 0.05252 -1.17436 D47 0.90551 0.00010 0.00000 0.04529 0.04517 0.95068 D48 2.91884 0.00008 0.00000 0.03969 0.03991 2.95875 D49 -1.29169 -0.00015 0.00000 0.03184 0.03234 -1.25934 D50 -0.83862 0.00020 0.00000 0.06226 0.06228 -0.77635 D51 1.17471 0.00018 0.00000 0.05666 0.05702 1.23173 D52 -3.03582 -0.00005 0.00000 0.04881 0.04945 -2.98637 D53 0.10225 0.00006 0.00000 -0.06357 -0.06348 0.03878 D54 -1.73289 0.00005 0.00000 -0.08144 -0.08133 -1.81422 D55 0.14050 -0.00003 0.00000 -0.09295 -0.09376 0.04674 D56 1.87628 -0.00033 0.00000 -0.06265 -0.06291 1.81337 D57 1.88827 -0.00009 0.00000 -0.06039 -0.06026 1.82801 D58 0.05313 -0.00010 0.00000 -0.07827 -0.07812 -0.02499 D59 1.92652 -0.00018 0.00000 -0.08977 -0.09055 1.83597 D60 -2.62089 -0.00048 0.00000 -0.05948 -0.05969 -2.68058 D61 0.15992 -0.00018 0.00000 -0.09761 -0.09644 0.06348 D62 -1.67522 -0.00019 0.00000 -0.11548 -0.11430 -1.78952 D63 0.19817 -0.00026 0.00000 -0.12699 -0.12673 0.07144 D64 1.93395 -0.00057 0.00000 -0.09669 -0.09588 1.83807 D65 -1.73990 0.00032 0.00000 -0.02249 -0.02229 -1.76218 D66 2.70814 0.00030 0.00000 -0.04036 -0.04014 2.66800 D67 -1.70165 0.00023 0.00000 -0.05187 -0.05257 -1.75422 D68 0.03413 -0.00008 0.00000 -0.02157 -0.02172 0.01241 D69 -1.92413 0.00032 0.00000 0.05332 0.05406 -1.87007 D70 1.20247 0.00011 0.00000 0.03529 0.03565 1.23812 D71 2.72780 0.00027 0.00000 0.04213 0.04277 2.77057 D72 -0.42879 0.00006 0.00000 0.02410 0.02436 -0.40443 D73 0.03190 0.00005 0.00000 0.01459 0.01465 0.04655 D74 -3.12468 -0.00016 0.00000 -0.00344 -0.00376 -3.12845 D75 -2.32233 0.00026 0.00000 0.06543 0.06597 -2.25637 D76 0.80427 0.00005 0.00000 0.04740 0.04755 0.85182 D77 1.82557 -0.00050 0.00000 0.03211 0.03168 1.85725 D78 -1.29915 -0.00032 0.00000 0.04069 0.04023 -1.25892 D79 -0.08806 0.00007 0.00000 0.02028 0.02070 -0.06736 D80 3.07040 0.00025 0.00000 0.02887 0.02925 3.09965 D81 -2.80258 -0.00008 0.00000 0.04962 0.05013 -2.75245 D82 0.35589 0.00010 0.00000 0.05820 0.05868 0.41457 D83 2.19937 -0.00026 0.00000 0.05111 0.05002 2.24939 D84 -0.92535 -0.00008 0.00000 0.05969 0.05857 -0.86677 D85 0.10137 -0.00009 0.00000 -0.13048 -0.13063 -0.02926 D86 2.30174 -0.00014 0.00000 -0.14076 -0.14123 2.16051 D87 -1.93650 -0.00014 0.00000 -0.14793 -0.14802 -2.08452 D88 -2.09902 -0.00009 0.00000 -0.13793 -0.13763 -2.23665 D89 0.10135 -0.00013 0.00000 -0.14821 -0.14824 -0.04688 D90 2.14629 -0.00014 0.00000 -0.15538 -0.15503 1.99127 D91 2.15016 -0.00017 0.00000 -0.14352 -0.14358 2.00658 D92 -1.93265 -0.00022 0.00000 -0.15380 -0.15419 -2.08684 D93 0.11229 -0.00022 0.00000 -0.16097 -0.16098 -0.04869 D94 -0.08962 -0.00004 0.00000 -0.00219 -0.00202 -0.09164 D95 3.06532 0.00015 0.00000 0.01384 0.01434 3.07966 D96 0.10957 0.00003 0.00000 -0.00954 -0.01028 0.09929 D97 -3.04702 -0.00013 0.00000 -0.01734 -0.01813 -3.06516 Item Value Threshold Converged? Maximum Force 0.004270 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.294457 0.001800 NO RMS Displacement 0.058808 0.001200 NO Predicted change in Energy=-1.820855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041197 -0.144091 0.130318 2 6 0 -0.101101 0.094005 1.472161 3 6 0 2.412991 0.050293 0.407169 4 6 0 1.324904 -0.167024 -0.422145 5 1 0 -0.788637 -0.520527 -0.436753 6 1 0 1.472363 -0.556149 -1.411213 7 6 0 0.914355 -1.871661 2.105510 8 1 0 0.062413 -2.413356 1.782810 9 6 0 2.183556 -1.875518 1.505803 10 1 0 2.464266 -2.438399 0.661207 11 1 0 3.408558 -0.107128 0.035040 12 1 0 -1.055940 -0.053981 1.945516 13 6 0 2.278822 1.017807 1.570736 14 1 0 3.041028 0.841809 2.320179 15 1 0 2.477873 2.000358 1.156401 16 6 0 0.850689 1.026849 2.194412 17 1 0 0.877809 0.810114 3.250236 18 1 0 0.434238 2.024421 2.102223 19 6 0 1.097811 -1.530485 3.532814 20 6 0 3.170515 -1.552479 2.564151 21 8 0 2.456591 -1.282212 3.725971 22 8 0 0.307258 -1.424776 4.418050 23 8 0 4.359067 -1.484698 2.518902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370212 0.000000 3 C 2.395795 2.730710 0.000000 4 C 1.397729 2.385377 1.385250 0.000000 5 H 1.073266 2.119979 3.359831 2.142951 0.000000 6 H 2.143443 3.348483 2.135197 1.073042 2.462308 7 C 2.765553 2.301331 2.970551 3.076260 3.344973 8 H 2.807266 2.531817 3.672487 3.391418 3.038675 9 C 3.078880 3.016590 2.228987 2.715367 3.800455 10 H 3.378899 3.694838 2.502149 2.762416 3.932573 11 H 3.368912 3.797826 1.074438 2.134062 4.243812 12 H 2.122917 1.075957 3.796165 3.359616 2.442197 13 C 2.903752 2.554831 1.519202 2.507062 3.975650 14 H 3.842717 3.339359 2.163455 3.388682 4.911514 15 H 3.404247 3.222576 2.090051 2.918679 4.423019 16 C 2.507361 1.515833 2.566844 2.914890 3.464794 17 H 3.368132 2.152354 3.319208 3.826366 4.259288 18 H 2.957251 2.100017 3.268922 3.459502 3.797182 19 C 3.823023 2.884901 3.741419 4.189546 4.509564 20 C 4.207105 3.821888 2.792005 3.774087 5.073977 21 O 4.478634 3.676333 3.576579 4.441984 5.332911 22 O 4.482810 3.339418 4.764148 5.103433 5.058435 23 O 5.113371 4.845727 3.256198 4.426304 6.013683 6 7 8 9 10 6 H 0.000000 7 C 3.795956 0.000000 8 H 3.954612 1.059893 0.000000 9 C 3.279560 1.403757 2.205731 0.000000 10 H 2.970128 2.193040 2.650946 1.053079 0.000000 11 H 2.458073 3.690728 4.423807 2.605951 2.592026 12 H 4.232272 2.685446 2.616073 3.742417 4.441481 13 C 3.466949 3.239873 4.090271 2.895621 3.578686 14 H 4.282322 3.454235 4.444886 2.963501 3.720835 15 H 3.760243 4.282280 5.070276 3.902707 4.466315 16 C 3.986589 2.900571 3.553280 3.267178 4.118530 17 H 4.893800 2.916101 3.634414 3.458416 4.446656 18 H 4.481214 3.925555 4.464767 4.315710 5.110216 19 C 5.053021 1.478937 2.216760 2.325224 3.307209 20 C 4.436205 2.324325 3.318418 1.482749 2.214687 21 O 5.280770 2.313403 3.284424 2.314240 3.275607 22 O 6.007685 2.432306 2.825195 3.493543 4.449042 23 O 4.963977 3.490942 4.457070 2.431452 2.819725 11 12 13 14 15 11 H 0.000000 12 H 4.856387 0.000000 13 C 2.213627 3.522759 0.000000 14 H 2.501484 4.210459 1.083327 0.000000 15 H 2.562250 4.163034 1.084759 1.736018 0.000000 16 C 3.534330 2.205761 1.558402 2.201736 2.161692 17 H 4.193270 2.487637 2.196974 2.354894 2.891545 18 H 4.202776 2.562215 2.167543 2.870789 2.252021 19 C 4.427180 3.055851 3.426125 3.297629 4.474233 20 C 2.922688 4.526713 2.896267 2.410168 3.883834 21 O 3.988739 4.125099 3.157012 2.613290 4.168742 22 O 5.528565 3.138600 4.237980 4.124557 5.203985 23 O 2.995119 5.630100 3.389538 2.681297 4.188187 16 17 18 19 20 16 C 0.000000 17 H 1.078181 0.000000 18 H 1.084934 1.728940 0.000000 19 C 2.896954 2.367837 3.888995 0.000000 20 C 3.488730 3.362895 4.527119 2.287989 0.000000 21 O 3.202554 2.663964 4.202415 1.394715 1.390165 22 O 3.354154 2.585353 4.156458 1.191549 3.413428 23 O 4.326878 4.233222 5.281271 3.415539 1.191343 21 22 23 21 O 0.000000 22 O 2.262504 0.000000 23 O 2.262174 4.475210 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.347547 0.607761 -0.654142 2 6 0 1.452562 1.336861 0.084029 3 6 0 1.295293 -1.388505 0.150544 4 6 0 2.273823 -0.787704 -0.624334 5 1 0 2.942948 1.092980 -1.403782 6 1 0 2.816453 -1.365437 -1.347657 7 6 0 -0.369153 0.690730 -1.164970 8 1 0 -0.036340 1.303145 -1.963441 9 6 0 -0.390845 -0.712658 -1.141181 10 1 0 -0.096258 -1.346893 -1.928543 11 1 0 1.127848 -2.447045 0.073913 12 1 0 1.380352 2.400985 -0.057774 13 6 0 0.881336 -0.738689 1.459876 14 1 0 -0.091909 -1.087716 1.783251 15 1 0 1.593899 -1.091570 2.197732 16 6 0 0.948436 0.817649 1.415954 17 1 0 -0.000030 1.262686 1.670566 18 1 0 1.652908 1.159468 2.166927 19 6 0 -1.410297 1.167637 -0.229110 20 6 0 -1.461578 -1.119588 -0.199650 21 8 0 -1.976090 0.040854 0.367103 22 8 0 -1.753342 2.271387 0.060451 23 8 0 -1.857145 -2.202438 0.100785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019172 0.9019190 0.6863959 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8788775448 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.602165850 A.U. after 16 cycles Convg = 0.5469D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003631705 -0.000283918 -0.001323696 2 6 -0.000357472 -0.003922579 0.004170638 3 6 -0.009906608 -0.005942966 -0.004980795 4 6 0.005696098 0.003445036 0.007162042 5 1 0.000538808 -0.000125222 -0.000288756 6 1 -0.000002192 -0.000139419 0.000234740 7 6 0.024172244 0.004712770 -0.010401136 8 1 -0.001973614 -0.001539421 -0.000139455 9 6 -0.027509199 0.008241136 0.017519105 10 1 0.003692714 -0.004431338 -0.006352802 11 1 -0.000333111 0.000155335 0.000271017 12 1 0.001140703 -0.000189158 -0.000921776 13 6 0.002383612 0.001656867 0.000666381 14 1 -0.002342687 0.001083339 -0.002274216 15 1 0.000383470 0.000308425 0.000572371 16 6 0.001327506 -0.000052493 -0.000688689 17 1 -0.000588489 0.001005683 0.000200751 18 1 0.000237882 0.000063781 -0.000765176 19 6 -0.003163997 -0.001308008 -0.001489596 20 6 0.002289958 -0.002714827 -0.002209746 21 8 -0.000116501 0.000890061 -0.000666760 22 8 -0.000402965 -0.000797423 0.001317959 23 8 0.001202135 -0.000115661 0.000387595 ------------------------------------------------------------------- Cartesian Forces: Max 0.027509199 RMS 0.005765030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019198534 RMS 0.002038738 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04104 -0.01281 0.00107 0.00620 0.00673 Eigenvalues --- 0.01120 0.01232 0.01357 0.01734 0.01847 Eigenvalues --- 0.01933 0.02192 0.02507 0.02575 0.03184 Eigenvalues --- 0.03286 0.03536 0.03736 0.04009 0.04062 Eigenvalues --- 0.04696 0.04766 0.06109 0.06448 0.06520 Eigenvalues --- 0.07352 0.07492 0.07764 0.08660 0.09010 Eigenvalues --- 0.09482 0.11549 0.12026 0.12303 0.12687 Eigenvalues --- 0.13859 0.16366 0.17684 0.19123 0.22125 Eigenvalues --- 0.22457 0.23253 0.23588 0.24067 0.24519 Eigenvalues --- 0.24963 0.25783 0.26977 0.28070 0.29149 Eigenvalues --- 0.29337 0.29745 0.30467 0.30615 0.31095 Eigenvalues --- 0.31816 0.35375 0.35477 0.37376 0.41748 Eigenvalues --- 0.54217 0.85604 0.86951 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R10 1 -0.43616 -0.42734 -0.27439 -0.25154 -0.23185 R5 D66 D81 D36 D8 1 -0.22726 -0.13433 0.13339 -0.12969 0.12948 RFO step: Lambda0=2.412777401D-07 Lambda=-1.30698971D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.798 Iteration 1 RMS(Cart)= 0.04996653 RMS(Int)= 0.00178085 Iteration 2 RMS(Cart)= 0.00156523 RMS(Int)= 0.00071683 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00071683 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58933 -0.00100 0.00000 0.00351 0.00286 2.59218 R2 2.64132 -0.00521 0.00000 -0.00010 -0.00109 2.64024 R3 2.02818 -0.00022 0.00000 -0.00056 -0.00056 2.02761 R4 4.34889 -0.00145 0.00000 0.08976 0.08909 4.43797 R5 4.78444 -0.00028 0.00000 0.00457 0.00399 4.78844 R6 2.03326 -0.00137 0.00000 -0.00246 -0.00175 2.03152 R7 2.86451 -0.00012 0.00000 -0.00313 -0.00260 2.86191 R8 2.61774 -0.01138 0.00000 -0.04203 -0.04234 2.57541 R9 4.21218 -0.00071 0.00000 -0.08270 -0.08296 4.12921 R10 4.72838 0.00078 0.00000 -0.04069 -0.04122 4.68715 R11 2.03039 -0.00126 0.00000 -0.00545 -0.00488 2.02551 R12 2.87088 0.00065 0.00000 0.01310 0.01323 2.88410 R13 2.02775 -0.00017 0.00000 -0.00003 -0.00003 2.02773 R14 2.00291 0.00230 0.00000 0.01630 0.01743 2.02034 R15 2.65272 -0.01920 0.00000 -0.10861 -0.10839 2.54432 R16 5.07476 -0.00051 0.00000 0.10139 0.10166 5.17642 R17 2.79479 -0.00091 0.00000 -0.00903 -0.00895 2.78584 R18 1.99003 0.00753 0.00000 0.03399 0.03499 2.02503 R19 4.92453 0.00046 0.00000 -0.08870 -0.08844 4.83609 R20 2.80199 0.00029 0.00000 0.00688 0.00682 2.80881 R21 2.04719 -0.00340 0.00000 -0.00808 -0.00808 2.03911 R22 2.04990 0.00013 0.00000 0.00079 0.00079 2.05069 R23 2.94495 -0.00155 0.00000 0.00193 0.00277 2.94772 R24 2.03747 -0.00002 0.00000 -0.00016 -0.00016 2.03731 R25 2.05023 0.00003 0.00000 -0.00022 -0.00022 2.05001 R26 2.63563 -0.00057 0.00000 0.00772 0.00773 2.64336 R27 2.25170 0.00118 0.00000 0.00161 0.00161 2.25331 R28 2.62703 -0.00091 0.00000 -0.00340 -0.00345 2.62358 R29 2.25131 0.00118 0.00000 0.00075 0.00075 2.25206 A1 2.07751 -0.00034 0.00000 0.00200 0.00181 2.07932 A2 2.09217 0.00071 0.00000 -0.00034 -0.00031 2.09186 A3 2.08923 -0.00050 0.00000 -0.00092 -0.00091 2.08832 A4 1.64613 -0.00135 0.00000 -0.00341 -0.00432 1.64181 A5 1.51213 -0.00104 0.00000 0.02741 0.02765 1.53978 A6 2.09335 0.00009 0.00000 -0.00597 -0.00729 2.08605 A7 2.10405 -0.00043 0.00000 0.00879 0.00898 2.11303 A8 1.68852 0.00094 0.00000 -0.04213 -0.04158 1.64694 A9 1.43753 0.00017 0.00000 -0.01742 -0.01702 1.42051 A10 2.10649 0.00142 0.00000 -0.04799 -0.04926 2.05723 A11 2.01777 0.00017 0.00000 0.01028 0.01093 2.02870 A12 1.64956 -0.00028 0.00000 -0.00381 -0.00327 1.64630 A13 1.49156 -0.00106 0.00000 -0.03301 -0.03288 1.45868 A14 2.09150 -0.00043 0.00000 0.00642 0.00508 2.09657 A15 2.08182 0.00165 0.00000 -0.00139 -0.00106 2.08076 A16 1.73518 0.00009 0.00000 0.02775 0.02685 1.76203 A17 1.44088 -0.00002 0.00000 0.01004 0.01052 1.45140 A18 2.16214 0.00166 0.00000 0.04428 0.04302 2.20516 A19 2.02685 -0.00156 0.00000 -0.01243 -0.01143 2.01542 A20 2.07396 0.00116 0.00000 -0.00118 -0.00106 2.07290 A21 2.09034 -0.00073 0.00000 0.00047 0.00016 2.09050 A22 2.09529 -0.00056 0.00000 0.00472 0.00467 2.09996 A23 1.85847 0.00086 0.00000 -0.00619 -0.00822 1.85026 A24 1.69441 -0.00085 0.00000 0.04126 0.04221 1.73662 A25 2.20840 -0.00048 0.00000 0.01235 0.01324 2.22164 A26 1.30576 -0.00007 0.00000 -0.06352 -0.06274 1.24301 A27 2.10766 -0.00245 0.00000 -0.02409 -0.02480 2.08286 A28 2.26500 0.00052 0.00000 -0.01822 -0.02181 2.24319 A29 1.87631 0.00273 0.00000 0.01869 0.01844 1.89475 A30 1.56316 -0.00126 0.00000 0.06242 0.06326 1.62642 A31 1.87681 0.00173 0.00000 0.02504 0.02385 1.90066 A32 1.66600 -0.00040 0.00000 -0.05592 -0.05521 1.61080 A33 2.19582 -0.00020 0.00000 0.00519 0.00613 2.20195 A34 2.29731 0.00135 0.00000 0.03161 0.02861 2.32592 A35 1.87160 0.00259 0.00000 0.01943 0.01948 1.89109 A36 1.35386 -0.00079 0.00000 0.02856 0.02803 1.38189 A37 2.10771 -0.00259 0.00000 -0.01888 -0.01971 2.08800 A38 1.51287 -0.00136 0.00000 -0.08953 -0.08863 1.42424 A39 1.94363 0.00104 0.00000 0.01226 0.01253 1.95616 A40 1.84222 0.00038 0.00000 -0.01553 -0.01518 1.82704 A41 1.97267 -0.00153 0.00000 0.00353 0.00255 1.97522 A42 1.85697 -0.00055 0.00000 -0.00219 -0.00230 1.85467 A43 1.94857 -0.00023 0.00000 -0.00054 -0.00069 1.94788 A44 1.89206 0.00100 0.00000 0.00086 0.00150 1.89356 A45 1.96184 -0.00149 0.00000 -0.01276 -0.01313 1.94871 A46 1.93765 0.00047 0.00000 -0.01253 -0.01244 1.92520 A47 1.85912 0.00051 0.00000 0.02051 0.02057 1.87968 A48 1.94732 0.00051 0.00000 -0.00038 -0.00106 1.94626 A49 1.89979 0.00041 0.00000 0.01386 0.01448 1.91427 A50 1.85219 -0.00034 0.00000 -0.00656 -0.00652 1.84568 A51 1.87085 -0.00121 0.00000 -0.01116 -0.01128 1.85957 A52 2.28519 0.00099 0.00000 0.01159 0.01154 2.29673 A53 2.12668 0.00024 0.00000 -0.00109 -0.00115 2.12553 A54 1.87240 -0.00158 0.00000 -0.01510 -0.01546 1.85694 A55 2.27753 0.00120 0.00000 0.00631 0.00637 2.28390 A56 2.13298 0.00038 0.00000 0.00826 0.00830 2.14127 A57 1.92834 -0.00263 0.00000 -0.00754 -0.00777 1.92056 D1 -1.16144 0.00086 0.00000 0.04185 0.04213 -1.11931 D2 -1.57239 0.00017 0.00000 0.02844 0.02990 -1.54249 D3 -2.95463 0.00061 0.00000 0.03136 0.03222 -2.92241 D4 0.59169 0.00105 0.00000 -0.00815 -0.00793 0.58376 D5 1.74457 0.00020 0.00000 0.04527 0.04486 1.78943 D6 1.33363 -0.00048 0.00000 0.03185 0.03263 1.36626 D7 -0.04862 -0.00005 0.00000 0.03478 0.03495 -0.01366 D8 -2.78548 0.00039 0.00000 -0.00474 -0.00520 -2.79068 D9 0.00156 0.00005 0.00000 0.00154 0.00112 0.00268 D10 2.91167 -0.00067 0.00000 0.02158 0.02073 2.93239 D11 -2.90487 0.00054 0.00000 -0.00194 -0.00168 -2.90655 D12 0.00524 -0.00018 0.00000 0.01810 0.01792 0.02317 D13 0.97813 -0.00124 0.00000 -0.08471 -0.08383 0.89431 D14 2.90953 0.00159 0.00000 -0.05123 -0.05053 2.85900 D15 -1.14216 -0.00070 0.00000 -0.08626 -0.08620 -1.22837 D16 0.78924 0.00213 0.00000 -0.05278 -0.05291 0.73633 D17 -0.54248 -0.00006 0.00000 0.03479 0.03474 -0.50773 D18 -2.73751 0.00005 0.00000 0.05495 0.05540 -2.68210 D19 1.53673 -0.00007 0.00000 0.05754 0.05804 1.59478 D20 1.18681 -0.00117 0.00000 0.00666 0.00566 1.19247 D21 -1.00822 -0.00106 0.00000 0.02682 0.02632 -0.98190 D22 -3.01717 -0.00119 0.00000 0.02941 0.02896 -2.98821 D23 1.30297 -0.00074 0.00000 0.04260 0.04143 1.34439 D24 -0.89206 -0.00063 0.00000 0.06276 0.06209 -0.82997 D25 -2.90100 -0.00075 0.00000 0.06535 0.06472 -2.83628 D26 2.98718 0.00038 0.00000 0.00050 -0.00013 2.98705 D27 0.79215 0.00048 0.00000 0.02066 0.02054 0.81269 D28 -1.21679 0.00036 0.00000 0.02325 0.02317 -1.19362 D29 1.20411 -0.00143 0.00000 0.01917 0.01844 1.22254 D30 -1.70533 -0.00069 0.00000 -0.00035 -0.00066 -1.70599 D31 1.60880 0.00009 0.00000 0.02049 0.01922 1.62802 D32 -1.30064 0.00083 0.00000 0.00097 0.00013 -1.30051 D33 2.98298 -0.00048 0.00000 0.01115 0.01048 2.99346 D34 0.07354 0.00026 0.00000 -0.00837 -0.00861 0.06493 D35 -0.60128 -0.00173 0.00000 -0.01064 -0.01072 -0.61201 D36 2.77246 -0.00099 0.00000 -0.03015 -0.02982 2.74264 D37 -1.04427 -0.00030 0.00000 -0.08240 -0.08323 -1.12751 D38 -2.96444 -0.00330 0.00000 -0.08788 -0.08796 -3.05241 D39 1.06216 0.00135 0.00000 -0.07947 -0.07987 0.98229 D40 -0.85801 -0.00165 0.00000 -0.08496 -0.08460 -0.94262 D41 2.79196 0.00076 0.00000 0.04720 0.04705 2.83902 D42 -1.48315 0.00083 0.00000 0.04189 0.04181 -1.44133 D43 0.58194 0.00145 0.00000 0.03503 0.03546 0.61740 D44 1.03566 0.00058 0.00000 0.03537 0.03497 1.07063 D45 3.04373 0.00065 0.00000 0.03007 0.02973 3.07346 D46 -1.17436 0.00127 0.00000 0.02321 0.02338 -1.15099 D47 0.95068 -0.00041 0.00000 0.06153 0.06239 1.01307 D48 2.95875 -0.00033 0.00000 0.05623 0.05716 3.01591 D49 -1.25934 0.00028 0.00000 0.04937 0.05080 -1.20854 D50 -0.77635 -0.00020 0.00000 0.03075 0.03075 -0.74559 D51 1.23173 -0.00013 0.00000 0.02544 0.02552 1.25724 D52 -2.98637 0.00049 0.00000 0.01858 0.01916 -2.96721 D53 0.03878 -0.00055 0.00000 0.08100 0.08082 0.11960 D54 -1.81422 -0.00037 0.00000 0.04279 0.04332 -1.77091 D55 0.04674 -0.00056 0.00000 0.12893 0.13054 0.17728 D56 1.81337 0.00067 0.00000 0.03566 0.03579 1.84917 D57 1.82801 -0.00002 0.00000 0.02051 0.01972 1.84773 D58 -0.02499 0.00016 0.00000 -0.01770 -0.01779 -0.04278 D59 1.83597 -0.00002 0.00000 0.06844 0.06943 1.90540 D60 -2.68058 0.00121 0.00000 -0.02482 -0.02531 -2.70589 D61 0.06348 0.00010 0.00000 0.12612 0.12429 0.18777 D62 -1.78952 0.00028 0.00000 0.08791 0.08679 -1.70274 D63 0.07144 0.00009 0.00000 0.17405 0.17401 0.24545 D64 1.83807 0.00132 0.00000 0.08078 0.07926 1.91734 D65 -1.76218 -0.00098 0.00000 0.03039 0.02979 -1.73239 D66 2.66800 -0.00080 0.00000 -0.00782 -0.00771 2.66029 D67 -1.75422 -0.00099 0.00000 0.07832 0.07951 -1.67471 D68 0.01241 0.00024 0.00000 -0.01494 -0.01524 -0.00282 D69 -1.87007 -0.00088 0.00000 -0.02342 -0.02311 -1.89318 D70 1.23812 -0.00047 0.00000 -0.04679 -0.04641 1.19171 D71 2.77057 0.00000 0.00000 0.00970 0.00958 2.78015 D72 -0.40443 0.00040 0.00000 -0.01367 -0.01372 -0.41815 D73 0.04655 0.00040 0.00000 -0.00983 -0.01007 0.03649 D74 -3.12845 0.00080 0.00000 -0.03319 -0.03337 3.12137 D75 -2.25637 -0.00039 0.00000 -0.02123 -0.02128 -2.27765 D76 0.85182 0.00002 0.00000 -0.04460 -0.04459 0.80723 D77 1.85725 0.00147 0.00000 0.04519 0.04421 1.90146 D78 -1.25892 0.00135 0.00000 0.06934 0.06864 -1.19028 D79 -0.06736 -0.00080 0.00000 0.03468 0.03530 -0.03206 D80 3.09965 -0.00092 0.00000 0.05884 0.05973 -3.12380 D81 -2.75245 -0.00052 0.00000 0.02070 0.02070 -2.73175 D82 0.41457 -0.00064 0.00000 0.04485 0.04513 0.45970 D83 2.24939 0.00068 0.00000 0.03943 0.03842 2.28781 D84 -0.86677 0.00055 0.00000 0.06359 0.06285 -0.80393 D85 -0.02926 0.00023 0.00000 -0.03939 -0.03952 -0.06878 D86 2.16051 0.00010 0.00000 -0.06632 -0.06674 2.09378 D87 -2.08452 0.00023 0.00000 -0.06605 -0.06640 -2.15092 D88 -2.23665 0.00026 0.00000 -0.05840 -0.05807 -2.29473 D89 -0.04688 0.00012 0.00000 -0.08534 -0.08529 -0.13217 D90 1.99127 0.00026 0.00000 -0.08506 -0.08495 1.90631 D91 2.00658 0.00045 0.00000 -0.05594 -0.05580 1.95078 D92 -2.08684 0.00031 0.00000 -0.08288 -0.08301 -2.16985 D93 -0.04869 0.00045 0.00000 -0.08260 -0.08267 -0.13137 D94 -0.09164 -0.00071 0.00000 0.03352 0.03400 -0.05764 D95 3.07966 -0.00109 0.00000 0.05398 0.05417 3.13384 D96 0.09929 0.00078 0.00000 -0.04341 -0.04349 0.05580 D97 -3.06516 0.00091 0.00000 -0.06512 -0.06543 -3.13059 Item Value Threshold Converged? Maximum Force 0.019199 0.000450 NO RMS Force 0.002039 0.000300 NO Maximum Displacement 0.269255 0.001800 NO RMS Displacement 0.050446 0.001200 NO Predicted change in Energy=-4.621371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067971 -0.134865 0.098676 2 6 0 -0.125670 0.118683 1.432783 3 6 0 2.411615 0.013493 0.455739 4 6 0 1.371417 -0.186921 -0.401682 5 1 0 -0.745120 -0.498891 -0.499344 6 1 0 1.548663 -0.570374 -1.388057 7 6 0 0.934316 -1.856405 2.133347 8 1 0 0.043180 -2.374888 1.850394 9 6 0 2.125927 -1.880642 1.507039 10 1 0 2.372796 -2.459697 0.639818 11 1 0 3.418404 -0.154690 0.128694 12 1 0 -1.096864 -0.038045 1.866270 13 6 0 2.251265 1.008455 1.601875 14 1 0 2.997149 0.867424 2.368766 15 1 0 2.453361 1.976820 1.155744 16 6 0 0.810394 1.029831 2.199056 17 1 0 0.812194 0.769918 3.245351 18 1 0 0.407936 2.035847 2.146253 19 6 0 1.156572 -1.523227 3.552101 20 6 0 3.183335 -1.557385 2.500342 21 8 0 2.530949 -1.309387 3.700499 22 8 0 0.396716 -1.377526 4.459411 23 8 0 4.364125 -1.454353 2.376419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371724 0.000000 3 C 2.375325 2.720936 0.000000 4 C 1.397153 2.387451 1.362846 0.000000 5 H 1.072968 2.120903 3.337618 2.141633 0.000000 6 H 2.143009 3.351914 2.117823 1.073028 2.460967 7 C 2.802524 2.348475 2.914327 3.066693 3.405057 8 H 2.843736 2.533931 3.641279 3.409290 3.108384 9 C 3.044077 3.012059 2.185085 2.661051 3.765331 10 H 3.318116 3.676842 2.480334 2.693138 3.855367 11 H 3.350626 3.786270 1.071853 2.114827 4.224670 12 H 2.119105 1.075032 3.781756 3.355321 2.435617 13 C 2.886791 2.543640 1.526201 2.493451 3.957971 14 H 3.839007 3.344947 2.175252 3.380833 4.908915 15 H 3.356589 3.190740 2.084803 2.877144 4.370211 16 C 2.513823 1.514457 2.576045 2.925589 3.469578 17 H 3.357688 2.142218 3.303372 3.811709 4.249452 18 H 3.003355 2.114070 3.310964 3.515817 3.841044 19 C 3.877983 2.971788 3.677513 4.179028 4.591286 20 C 4.182947 3.859844 2.691395 3.685506 5.054827 21 O 4.518727 3.773532 3.506098 4.408212 5.387784 22 O 4.546240 3.416432 4.692989 5.098805 5.163820 23 O 5.038462 4.850067 3.107391 4.275573 5.940312 6 7 8 9 10 6 H 0.000000 7 C 3.798893 0.000000 8 H 4.001289 1.069116 0.000000 9 C 3.229801 1.346398 2.167950 0.000000 10 H 2.891542 2.159587 2.626747 1.071597 0.000000 11 H 2.443207 3.617342 4.391545 2.559148 2.582169 12 H 4.227627 2.739244 2.600151 3.729691 4.405352 13 C 3.453411 3.197537 4.047766 2.893369 3.601166 14 H 4.275406 3.424901 4.416698 3.008898 3.801158 15 H 3.711820 4.237550 5.022835 3.887240 4.467142 16 C 3.996633 2.889643 3.507462 3.268083 4.129059 17 H 4.879267 2.854652 3.525208 3.431194 4.433361 18 H 4.537069 3.927706 4.435669 4.324231 5.132245 19 C 5.046467 1.474201 2.204716 2.291217 3.292047 20 C 4.331973 2.298300 3.309277 1.486357 2.220965 21 O 5.234924 2.303135 3.278288 2.302530 3.273529 22 O 6.014263 2.434936 2.815437 3.458294 4.434555 23 O 4.783255 3.461838 4.449118 2.438663 2.826993 11 12 13 14 15 11 H 0.000000 12 H 4.839465 0.000000 13 C 2.210290 3.517817 0.000000 14 H 2.498018 4.222951 1.079052 0.000000 15 H 2.555284 4.143504 1.085176 1.731441 0.000000 16 C 3.534290 2.211049 1.559869 2.199335 2.164401 17 H 4.166627 2.489814 2.197462 2.356255 2.918305 18 H 4.234610 2.577565 2.179391 2.849342 2.273402 19 C 4.325332 3.182101 3.378039 3.240867 4.435597 20 C 2.765415 4.585907 2.873940 2.435503 3.851157 21 O 3.857291 4.259312 3.139242 2.594101 4.157037 22 O 5.420428 3.278623 4.159059 4.021548 5.137669 23 O 2.763291 5.664679 3.336093 2.694314 4.112665 16 17 18 19 20 16 C 0.000000 17 H 1.078097 0.000000 18 H 1.084818 1.724534 0.000000 19 C 2.910099 2.339061 3.899215 0.000000 20 C 3.523536 3.404950 4.554068 2.283667 0.000000 21 O 3.269034 2.735834 4.255991 1.398808 1.388340 22 O 3.328018 2.501615 4.123341 1.192401 3.411092 23 O 4.339543 4.280028 5.280711 3.416924 1.191738 21 22 23 21 O 0.000000 22 O 2.266173 0.000000 23 O 2.265996 4.481640 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.375008 0.520871 -0.668498 2 6 0 1.523939 1.334597 0.035175 3 6 0 1.214371 -1.364062 0.192965 4 6 0 2.215674 -0.864658 -0.585068 5 1 0 3.004003 0.937892 -1.431202 6 1 0 2.739457 -1.503489 -1.269856 7 6 0 -0.379487 0.662806 -1.165242 8 1 0 -0.038621 1.292479 -1.959176 9 6 0 -0.381555 -0.683256 -1.135237 10 1 0 -0.071058 -1.333884 -1.928077 11 1 0 0.984763 -2.410734 0.167927 12 1 0 1.503564 2.388562 -0.175626 13 6 0 0.844194 -0.641534 1.485332 14 1 0 -0.126420 -0.937883 1.851992 15 1 0 1.565641 -0.995437 2.214630 16 6 0 0.968792 0.909684 1.378619 17 1 0 0.024539 1.395823 1.563950 18 1 0 1.643771 1.275555 2.145021 19 6 0 -1.428314 1.154124 -0.253191 20 6 0 -1.439135 -1.128658 -0.190570 21 8 0 -2.001713 0.024444 0.339853 22 8 0 -1.765125 2.258716 0.043886 23 8 0 -1.771983 -2.221706 0.148100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2075915 0.9111905 0.6917135 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.6902195072 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.600993424 A.U. after 15 cycles Convg = 0.4247D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004130031 0.001616358 0.008137089 2 6 -0.002463096 -0.000322668 -0.006060288 3 6 0.004643238 0.006432375 0.001645966 4 6 -0.003140218 0.003438511 -0.004988452 5 1 0.000314064 -0.000907198 0.000128085 6 1 -0.000226625 -0.001620502 0.000486074 7 6 -0.027731483 -0.007832782 0.009586888 8 1 0.004166346 0.002486427 0.000318085 9 6 0.023045599 -0.007945471 -0.014361967 10 1 -0.000316075 0.004281513 0.004664575 11 1 0.001614550 -0.000444864 -0.000258638 12 1 0.000647878 0.000642445 -0.000128575 13 6 -0.000944277 0.002714764 -0.002640520 14 1 -0.000295848 -0.000843495 -0.000398736 15 1 -0.000088989 0.000299973 0.000961143 16 6 0.002832161 -0.003793478 0.001352423 17 1 -0.000597089 0.002084303 0.000443763 18 1 0.000488607 -0.000083939 -0.002825848 19 6 -0.002496645 0.006025530 0.001760628 20 6 0.003024633 -0.000913410 0.000875411 21 8 0.001071506 0.000742971 0.001151257 22 8 0.001341547 -0.003494018 -0.000546264 23 8 -0.000759752 -0.002563345 0.000697901 ------------------------------------------------------------------- Cartesian Forces: Max 0.027731483 RMS 0.005609424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021192843 RMS 0.002201650 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04126 -0.00211 0.00151 0.00621 0.00712 Eigenvalues --- 0.01135 0.01288 0.01359 0.01743 0.01866 Eigenvalues --- 0.01954 0.02194 0.02506 0.02572 0.03172 Eigenvalues --- 0.03299 0.03564 0.03755 0.04008 0.04059 Eigenvalues --- 0.04710 0.04768 0.06039 0.06436 0.06492 Eigenvalues --- 0.07305 0.07506 0.07764 0.08657 0.08993 Eigenvalues --- 0.09454 0.11526 0.12072 0.12333 0.12676 Eigenvalues --- 0.13803 0.16354 0.18263 0.19090 0.22037 Eigenvalues --- 0.22503 0.23212 0.23559 0.24095 0.24489 Eigenvalues --- 0.24948 0.25741 0.26984 0.29019 0.29232 Eigenvalues --- 0.29564 0.29753 0.30471 0.30756 0.31167 Eigenvalues --- 0.32293 0.35375 0.35482 0.37370 0.42478 Eigenvalues --- 0.54718 0.85607 0.86950 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R5 1 0.44087 0.42192 0.29074 0.23403 0.22804 R10 D66 D8 D60 D81 1 0.22118 0.13372 -0.13085 -0.12793 -0.12716 RFO step: Lambda0=1.478160084D-04 Lambda=-4.20029964D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.05668301 RMS(Int)= 0.00201722 Iteration 2 RMS(Cart)= 0.00175039 RMS(Int)= 0.00091311 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00091311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59218 -0.00552 0.00000 -0.00075 -0.00150 2.59068 R2 2.64024 0.00466 0.00000 0.00266 0.00147 2.64171 R3 2.02761 0.00000 0.00000 0.00020 0.00020 2.02782 R4 4.43797 0.00251 0.00000 -0.09757 -0.09856 4.33942 R5 4.78844 0.00006 0.00000 -0.02527 -0.02566 4.76278 R6 2.03152 0.00003 0.00000 -0.00310 -0.00209 2.02943 R7 2.86191 0.00120 0.00000 0.00412 0.00472 2.86663 R8 2.57541 0.00645 0.00000 0.00818 0.00777 2.58318 R9 4.12921 0.00401 0.00000 0.10018 0.09941 4.22862 R10 4.68715 0.00050 0.00000 0.03330 0.03290 4.72006 R11 2.02551 0.00193 0.00000 0.00137 0.00239 2.02790 R12 2.88410 -0.00094 0.00000 -0.00998 -0.00962 2.87448 R13 2.02773 0.00009 0.00000 0.00025 0.00025 2.02798 R14 2.02034 -0.00502 0.00000 -0.00789 -0.00656 2.01377 R15 2.54432 0.02119 0.00000 0.02535 0.02538 2.56971 R16 5.17642 -0.00029 0.00000 -0.11743 -0.11726 5.05916 R17 2.78584 0.00138 0.00000 0.00865 0.00860 2.79444 R18 2.02503 -0.00690 0.00000 -0.01078 -0.00946 2.01557 R19 4.83609 0.00150 0.00000 0.10632 0.10647 4.94256 R20 2.80881 0.00147 0.00000 -0.00689 -0.00679 2.80202 R21 2.03911 -0.00038 0.00000 0.00009 0.00009 2.03920 R22 2.05069 -0.00014 0.00000 -0.00032 -0.00032 2.05036 R23 2.94772 0.00035 0.00000 -0.00326 -0.00201 2.94571 R24 2.03731 -0.00007 0.00000 0.00145 0.00145 2.03876 R25 2.05001 -0.00012 0.00000 0.00007 0.00007 2.05007 R26 2.64336 0.00354 0.00000 -0.00422 -0.00434 2.63903 R27 2.25331 -0.00170 0.00000 -0.00155 -0.00155 2.25176 R28 2.62358 0.00309 0.00000 0.00894 0.00891 2.63249 R29 2.25206 -0.00105 0.00000 -0.00077 -0.00077 2.25129 A1 2.07932 0.00167 0.00000 -0.00172 -0.00190 2.07742 A2 2.09186 -0.00078 0.00000 0.00219 0.00224 2.09410 A3 2.08832 -0.00072 0.00000 -0.00244 -0.00252 2.08579 A4 1.64181 0.00072 0.00000 -0.00561 -0.00593 1.63588 A5 1.53978 0.00068 0.00000 -0.04031 -0.03973 1.50005 A6 2.08605 0.00105 0.00000 0.00956 0.00774 2.09379 A7 2.11303 -0.00182 0.00000 -0.01480 -0.01432 2.09871 A8 1.64694 0.00133 0.00000 0.04931 0.04927 1.69621 A9 1.42051 -0.00015 0.00000 0.01114 0.01160 1.43211 A10 2.05723 0.00056 0.00000 0.06431 0.06238 2.11961 A11 2.02870 0.00054 0.00000 -0.00500 -0.00393 2.02478 A12 1.64630 -0.00107 0.00000 -0.00258 -0.00267 1.64363 A13 1.45868 0.00078 0.00000 0.03154 0.03177 1.49045 A14 2.09657 0.00242 0.00000 -0.00087 -0.00219 2.09438 A15 2.08076 -0.00286 0.00000 0.00595 0.00636 2.08712 A16 1.76203 0.00273 0.00000 -0.03023 -0.03065 1.73138 A17 1.45140 -0.00106 0.00000 -0.01796 -0.01751 1.43389 A18 2.20516 0.00106 0.00000 -0.03992 -0.04174 2.16342 A19 2.01542 0.00058 0.00000 0.00564 0.00644 2.02186 A20 2.07290 -0.00024 0.00000 0.00352 0.00365 2.07655 A21 2.09050 -0.00004 0.00000 -0.00416 -0.00451 2.08599 A22 2.09996 0.00023 0.00000 -0.00310 -0.00319 2.09677 A23 1.85026 -0.00147 0.00000 0.01921 0.01676 1.86702 A24 1.73662 0.00224 0.00000 -0.04984 -0.04844 1.68817 A25 2.22164 0.00076 0.00000 -0.00660 -0.00552 2.21612 A26 1.24301 0.00019 0.00000 0.05293 0.05344 1.29646 A27 2.08286 0.00151 0.00000 0.00640 0.00529 2.08815 A28 2.24319 -0.00119 0.00000 0.03542 0.03122 2.27441 A29 1.89475 -0.00232 0.00000 -0.00462 -0.00444 1.89030 A30 1.62642 0.00204 0.00000 -0.07890 -0.07759 1.54883 A31 1.90066 -0.00218 0.00000 -0.01240 -0.01454 1.88612 A32 1.61080 0.00295 0.00000 0.04824 0.04973 1.66052 A33 2.20195 0.00168 0.00000 0.00338 0.00477 2.20671 A34 2.32592 -0.00180 0.00000 -0.01733 -0.02159 2.30433 A35 1.89109 -0.00182 0.00000 -0.00321 -0.00356 1.88753 A36 1.38189 -0.00040 0.00000 -0.05000 -0.04989 1.33199 A37 2.08800 -0.00020 0.00000 0.00033 -0.00046 2.08755 A38 1.42424 0.00286 0.00000 0.08012 0.08130 1.50554 A39 1.95616 -0.00039 0.00000 -0.00929 -0.00900 1.94715 A40 1.82704 0.00033 0.00000 0.01538 0.01571 1.84274 A41 1.97522 0.00040 0.00000 -0.00526 -0.00626 1.96896 A42 1.85467 0.00009 0.00000 -0.00002 -0.00015 1.85452 A43 1.94788 -0.00012 0.00000 0.00077 0.00048 1.94837 A44 1.89356 -0.00030 0.00000 0.00009 0.00091 1.89447 A45 1.94871 0.00255 0.00000 0.01263 0.01192 1.96063 A46 1.92520 -0.00013 0.00000 0.01348 0.01364 1.93884 A47 1.87968 -0.00133 0.00000 -0.02057 -0.02041 1.85927 A48 1.94626 -0.00052 0.00000 0.00159 0.00088 1.94713 A49 1.91427 -0.00137 0.00000 -0.01408 -0.01322 1.90105 A50 1.84568 0.00062 0.00000 0.00533 0.00533 1.85101 A51 1.85957 0.00032 0.00000 0.00086 0.00048 1.86005 A52 2.29673 -0.00013 0.00000 -0.00508 -0.00497 2.29176 A53 2.12553 -0.00010 0.00000 0.00526 0.00533 2.13086 A54 1.85694 0.00008 0.00000 0.00341 0.00324 1.86018 A55 2.28390 0.00004 0.00000 0.00304 0.00303 2.28693 A56 2.14127 -0.00012 0.00000 -0.00548 -0.00553 2.13574 A57 1.92056 0.00377 0.00000 0.00082 0.00062 1.92118 D1 -1.11931 -0.00242 0.00000 -0.04038 -0.03971 -1.15902 D2 -1.54249 -0.00122 0.00000 -0.03339 -0.03170 -1.57419 D3 -2.92241 -0.00129 0.00000 -0.02145 -0.02036 -2.94278 D4 0.58376 -0.00068 0.00000 0.01196 0.01217 0.59593 D5 1.78943 -0.00167 0.00000 -0.05026 -0.05039 1.73905 D6 1.36626 -0.00047 0.00000 -0.04327 -0.04238 1.32388 D7 -0.01366 -0.00054 0.00000 -0.03134 -0.03104 -0.04471 D8 -2.79068 0.00007 0.00000 0.00208 0.00149 -2.78919 D9 0.00268 0.00029 0.00000 -0.00562 -0.00579 -0.00311 D10 2.93239 0.00010 0.00000 -0.02569 -0.02652 2.90587 D11 -2.90655 -0.00045 0.00000 0.00362 0.00420 -2.90235 D12 0.02317 -0.00064 0.00000 -0.01645 -0.01654 0.00663 D13 0.89431 0.00113 0.00000 0.09291 0.09361 0.98792 D14 2.85900 -0.00097 0.00000 0.07473 0.07514 2.93414 D15 -1.22837 0.00270 0.00000 0.10219 0.10213 -1.12623 D16 0.73633 0.00060 0.00000 0.08401 0.08366 0.81999 D17 -0.50773 -0.00010 0.00000 -0.03311 -0.03325 -0.54099 D18 -2.68210 -0.00118 0.00000 -0.05424 -0.05368 -2.73578 D19 1.59478 -0.00111 0.00000 -0.05619 -0.05560 1.53917 D20 1.19247 0.00129 0.00000 -0.01157 -0.01269 1.17977 D21 -0.98190 0.00022 0.00000 -0.03270 -0.03312 -1.01502 D22 -2.98821 0.00028 0.00000 -0.03465 -0.03505 -3.02325 D23 1.34439 -0.00005 0.00000 -0.04906 -0.05090 1.29350 D24 -0.82997 -0.00112 0.00000 -0.07020 -0.07132 -0.90130 D25 -2.83628 -0.00106 0.00000 -0.07214 -0.07325 -2.90953 D26 2.98705 0.00036 0.00000 -0.00373 -0.00440 2.98265 D27 0.81269 -0.00071 0.00000 -0.02487 -0.02482 0.78786 D28 -1.19362 -0.00065 0.00000 -0.02681 -0.02675 -1.22037 D29 1.22254 0.00170 0.00000 -0.02634 -0.02709 1.19546 D30 -1.70599 0.00193 0.00000 -0.00603 -0.00606 -1.71205 D31 1.62802 0.00069 0.00000 -0.01664 -0.01850 1.60952 D32 -1.30051 0.00091 0.00000 0.00367 0.00253 -1.29799 D33 2.99346 -0.00065 0.00000 -0.01819 -0.01919 2.97427 D34 0.06493 -0.00042 0.00000 0.00212 0.00183 0.06676 D35 -0.61201 -0.00019 0.00000 0.00917 0.00894 -0.60307 D36 2.74264 0.00003 0.00000 0.02948 0.02996 2.77261 D37 -1.12751 0.00155 0.00000 0.09548 0.09420 -1.03331 D38 -3.05241 0.00275 0.00000 0.08269 0.08188 -2.97053 D39 0.98229 -0.00115 0.00000 0.09480 0.09419 1.07647 D40 -0.94262 0.00004 0.00000 0.08201 0.08187 -0.86075 D41 2.83902 -0.00053 0.00000 -0.04210 -0.04250 2.79651 D42 -1.44133 -0.00042 0.00000 -0.03781 -0.03813 -1.47947 D43 0.61740 -0.00036 0.00000 -0.03088 -0.03054 0.58686 D44 1.07063 -0.00004 0.00000 -0.02246 -0.02256 1.04806 D45 3.07346 0.00007 0.00000 -0.01818 -0.01819 3.05527 D46 -1.15099 0.00012 0.00000 -0.01125 -0.01060 -1.16159 D47 1.01307 0.00011 0.00000 -0.06283 -0.06178 0.95129 D48 3.01591 0.00022 0.00000 -0.05855 -0.05741 2.95849 D49 -1.20854 0.00028 0.00000 -0.05161 -0.04982 -1.25836 D50 -0.74559 0.00044 0.00000 -0.01766 -0.01774 -0.76334 D51 1.25724 0.00055 0.00000 -0.01338 -0.01337 1.24387 D52 -2.96721 0.00061 0.00000 -0.00644 -0.00578 -2.97299 D53 0.11960 0.00023 0.00000 -0.09753 -0.09763 0.02197 D54 -1.77091 0.00102 0.00000 -0.04845 -0.04771 -1.81861 D55 0.17728 0.00040 0.00000 -0.15399 -0.15216 0.02511 D56 1.84917 0.00197 0.00000 -0.04929 -0.04881 1.80036 D57 1.84773 -0.00089 0.00000 -0.03775 -0.03861 1.80911 D58 -0.04278 -0.00010 0.00000 0.01133 0.01132 -0.03146 D59 1.90540 -0.00071 0.00000 -0.09421 -0.09314 1.81226 D60 -2.70589 0.00085 0.00000 0.01048 0.01021 -2.69568 D61 0.18777 -0.00085 0.00000 -0.14246 -0.14475 0.04302 D62 -1.70274 -0.00006 0.00000 -0.09338 -0.09483 -1.79756 D63 0.24545 -0.00067 0.00000 -0.19892 -0.19928 0.04616 D64 1.91734 0.00089 0.00000 -0.09423 -0.09593 1.82141 D65 -1.73239 -0.00074 0.00000 -0.04786 -0.04846 -1.78085 D66 2.66029 0.00005 0.00000 0.00122 0.00147 2.66176 D67 -1.67471 -0.00057 0.00000 -0.10432 -0.10299 -1.77770 D68 -0.00282 0.00100 0.00000 0.00038 0.00036 -0.00246 D69 -1.89318 0.00014 0.00000 0.02615 0.02718 -1.86599 D70 1.19171 0.00197 0.00000 0.04823 0.04901 1.24072 D71 2.78015 -0.00122 0.00000 0.01214 0.01249 2.79264 D72 -0.41815 0.00061 0.00000 0.03422 0.03431 -0.38384 D73 0.03649 -0.00124 0.00000 0.02483 0.02441 0.06090 D74 3.12137 0.00059 0.00000 0.04691 0.04624 -3.11558 D75 -2.27765 -0.00004 0.00000 0.02687 0.02765 -2.25000 D76 0.80723 0.00179 0.00000 0.04894 0.04948 0.85671 D77 1.90146 -0.00195 0.00000 -0.02139 -0.02242 1.87904 D78 -1.19028 -0.00204 0.00000 -0.04370 -0.04447 -1.23475 D79 -0.03206 -0.00041 0.00000 -0.02547 -0.02493 -0.05699 D80 -3.12380 -0.00049 0.00000 -0.04778 -0.04698 3.11241 D81 -2.73175 -0.00018 0.00000 -0.02732 -0.02770 -2.75945 D82 0.45970 -0.00026 0.00000 -0.04963 -0.04976 0.40995 D83 2.28781 -0.00160 0.00000 -0.01887 -0.01991 2.26790 D84 -0.80393 -0.00169 0.00000 -0.04118 -0.04196 -0.84589 D85 -0.06878 -0.00062 0.00000 0.03894 0.03887 -0.02990 D86 2.09378 0.00072 0.00000 0.06711 0.06660 2.16037 D87 -2.15092 0.00032 0.00000 0.06587 0.06547 -2.08545 D88 -2.29473 -0.00031 0.00000 0.05536 0.05582 -2.23891 D89 -0.13217 0.00102 0.00000 0.08353 0.08354 -0.04863 D90 1.90631 0.00063 0.00000 0.08229 0.08242 1.98873 D91 1.95078 -0.00017 0.00000 0.05490 0.05517 2.00594 D92 -2.16985 0.00117 0.00000 0.08306 0.08289 -2.08697 D93 -0.13137 0.00077 0.00000 0.08182 0.08177 -0.04960 D94 -0.05764 0.00077 0.00000 -0.04166 -0.04090 -0.09854 D95 3.13384 -0.00084 0.00000 -0.06069 -0.05986 3.07397 D96 0.05580 -0.00021 0.00000 0.04187 0.04124 0.09704 D97 -3.13059 -0.00013 0.00000 0.06219 0.06121 -3.06938 Item Value Threshold Converged? Maximum Force 0.021193 0.000450 NO RMS Force 0.002202 0.000300 NO Maximum Displacement 0.267241 0.001800 NO RMS Displacement 0.056576 0.001200 NO Predicted change in Energy=-2.711355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047382 -0.146209 0.141281 2 6 0 -0.093085 0.093347 1.483790 3 6 0 2.407220 0.050079 0.400096 4 6 0 1.330558 -0.169989 -0.412892 5 1 0 -0.779839 -0.529820 -0.424437 6 1 0 1.472897 -0.565952 -1.400124 7 6 0 0.928593 -1.870659 2.093660 8 1 0 0.067975 -2.406120 1.764703 9 6 0 2.161358 -1.871714 1.519702 10 1 0 2.461142 -2.433123 0.663799 11 1 0 3.401135 -0.114892 0.030637 12 1 0 -1.042570 -0.063985 1.960280 13 6 0 2.284696 1.025280 1.561023 14 1 0 3.050402 0.857300 2.302597 15 1 0 2.479814 2.005925 1.139713 16 6 0 0.861235 1.032897 2.196299 17 1 0 0.897713 0.820846 3.253490 18 1 0 0.440278 2.028509 2.104348 19 6 0 1.084355 -1.546696 3.528057 20 6 0 3.158620 -1.543924 2.566895 21 8 0 2.440743 -1.284418 3.732190 22 8 0 0.283865 -1.461153 4.406554 23 8 0 4.346142 -1.462357 2.517836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370930 0.000000 3 C 2.382090 2.725397 0.000000 4 C 1.397932 2.386108 1.366960 0.000000 5 H 1.073074 2.121627 3.342676 2.140885 0.000000 6 H 2.141076 3.347228 2.119727 1.073160 2.455217 7 C 2.749918 2.296321 2.956980 3.055594 3.325267 8 H 2.782647 2.520355 3.656109 3.366945 3.005266 9 C 3.057173 2.990864 2.237689 2.705738 3.772399 10 H 3.365894 3.685039 2.497747 2.749411 3.912899 11 H 3.355724 3.790065 1.073118 2.118264 4.226086 12 H 2.122148 1.073926 3.787907 3.357815 2.443952 13 C 2.897176 2.555055 1.521112 2.497076 3.968849 14 H 3.833595 3.337002 2.164440 3.374473 4.902200 15 H 3.397834 3.224307 2.092280 2.909635 4.416097 16 C 2.505144 1.516954 2.565608 2.911198 3.464602 17 H 3.368100 2.154709 3.318817 3.822494 4.262115 18 H 2.955909 2.101052 3.269177 3.458683 3.798485 19 C 3.808796 2.873174 3.752839 4.181748 4.486810 20 C 4.185334 3.798337 2.792931 3.756147 5.048558 21 O 4.462995 3.657023 3.589548 4.433527 5.312167 22 O 4.469626 3.331832 4.779557 5.098012 5.033619 23 O 5.085234 4.816244 3.245259 4.399219 5.983501 6 7 8 9 10 6 H 0.000000 7 C 3.768958 0.000000 8 H 3.921244 1.065643 0.000000 9 C 3.271754 1.359830 2.174366 0.000000 10 H 2.953427 2.170155 2.634382 1.066593 0.000000 11 H 2.443079 3.667730 4.400757 2.615489 2.580441 12 H 4.227512 2.677190 2.599453 3.705017 4.423763 13 C 3.458241 3.241787 4.090214 2.899913 3.577247 14 H 4.268994 3.462296 4.453551 2.975037 3.722872 15 H 3.752226 4.283014 5.066925 3.909206 4.464526 16 C 3.983052 2.906150 3.555611 3.253439 4.113581 17 H 4.889801 2.930931 3.649419 3.442774 4.442873 18 H 4.480943 3.929642 4.463172 4.302984 5.105412 19 C 5.039820 1.478753 2.209311 2.301969 3.299283 20 C 4.419879 2.302982 3.307413 1.482765 2.213352 21 O 5.271960 2.305440 3.280129 2.306095 3.276425 22 O 5.994388 2.435744 2.814062 3.468062 4.437733 23 O 4.940596 3.467892 4.445291 2.436622 2.816570 11 12 13 14 15 11 H 0.000000 12 H 4.844856 0.000000 13 C 2.210998 3.523721 0.000000 14 H 2.495992 4.209320 1.079099 0.000000 15 H 2.564517 4.167140 1.085006 1.731245 0.000000 16 C 3.529674 2.209826 1.558805 2.198769 2.164014 17 H 4.186825 2.493996 2.197717 2.353635 2.894047 18 H 4.202514 2.568682 2.168767 2.867714 2.256267 19 C 4.432773 3.029879 3.453274 3.338606 4.502512 20 C 2.921224 4.495354 2.894190 2.418149 3.885750 21 O 3.998954 4.094215 3.173803 2.646201 4.189132 22 O 5.538812 3.113802 4.275830 4.177988 5.245481 23 O 2.982425 5.595046 3.369479 2.665723 4.172695 16 17 18 19 20 16 C 0.000000 17 H 1.078864 0.000000 18 H 1.084853 1.728649 0.000000 19 C 2.911642 2.390706 3.901778 0.000000 20 C 3.472078 3.342940 4.512828 2.286136 0.000000 21 O 3.197460 2.653720 4.198478 1.396513 1.393055 22 O 3.382139 2.629426 4.183582 1.191578 3.414003 23 O 4.298168 4.200698 5.254798 3.415686 1.191330 21 22 23 21 O 0.000000 22 O 2.266744 0.000000 23 O 2.266465 4.479883 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.316746 0.666244 -0.651253 2 6 0 1.409025 1.361979 0.104686 3 6 0 1.334298 -1.362353 0.119420 4 6 0 2.276059 -0.731078 -0.644228 5 1 0 2.891360 1.174496 -1.401578 6 1 0 2.824822 -1.279766 -1.385492 7 6 0 -0.387174 0.678192 -1.151973 8 1 0 -0.061630 1.315482 -1.941579 9 6 0 -0.382696 -0.681606 -1.143818 10 1 0 -0.075434 -1.318864 -1.942012 11 1 0 1.185402 -2.420567 0.021458 12 1 0 1.302969 2.422629 -0.026049 13 6 0 0.914427 -0.753913 1.448814 14 1 0 -0.040026 -1.136384 1.776216 15 1 0 1.645016 -1.101131 2.171944 16 6 0 0.934251 0.804689 1.433282 17 1 0 -0.024965 1.216163 1.706304 18 1 0 1.635468 1.155088 2.183229 19 6 0 -1.437324 1.144802 -0.221291 20 6 0 -1.431297 -1.141241 -0.201607 21 8 0 -1.975314 0.003311 0.376883 22 8 0 -1.804267 2.241886 0.064397 23 8 0 -1.790529 -2.237875 0.094390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2030035 0.9059216 0.6896404 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.3190123558 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603238263 A.U. after 15 cycles Convg = 0.4994D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001858439 0.000924900 0.004636215 2 6 -0.000801726 0.000094539 -0.003868814 3 6 0.001061415 0.002605405 -0.000214975 4 6 -0.000180969 0.001676366 -0.001678979 5 1 0.000151456 -0.000378692 0.000050851 6 1 -0.000111938 -0.000540377 0.000208495 7 6 -0.011986850 -0.003501602 0.004255679 8 1 0.001811628 0.000984448 0.000342802 9 6 0.010184768 -0.004212036 -0.005672488 10 1 -0.000333003 0.002022770 0.001634578 11 1 0.000763247 -0.000333535 0.000080955 12 1 -0.000076396 0.000020019 -0.000021336 13 6 -0.000194446 0.000961857 -0.000975206 14 1 -0.000127341 -0.000025478 -0.000270419 15 1 -0.000051323 0.000022336 0.000293355 16 6 0.001032055 -0.001150486 0.000529066 17 1 -0.000251669 0.000727422 0.000025114 18 1 0.000159395 -0.000089998 -0.000931093 19 6 -0.001356671 0.002512640 0.000800494 20 6 0.001574835 -0.000267419 0.000634679 21 8 0.000389907 0.000096309 0.000328661 22 8 0.000603330 -0.001352126 -0.000276933 23 8 -0.000401261 -0.000797262 0.000089298 ------------------------------------------------------------------- Cartesian Forces: Max 0.011986850 RMS 0.002457066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009280848 RMS 0.000960752 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04292 -0.00380 0.00250 0.00502 0.00746 Eigenvalues --- 0.01051 0.01203 0.01364 0.01727 0.01855 Eigenvalues --- 0.01964 0.02148 0.02514 0.02575 0.03167 Eigenvalues --- 0.03286 0.03560 0.03763 0.04009 0.04068 Eigenvalues --- 0.04693 0.04779 0.06105 0.06484 0.06494 Eigenvalues --- 0.07345 0.07539 0.07763 0.08650 0.09000 Eigenvalues --- 0.09504 0.11538 0.12063 0.12279 0.12729 Eigenvalues --- 0.13861 0.16366 0.18678 0.19178 0.22106 Eigenvalues --- 0.22476 0.23279 0.23578 0.24089 0.24517 Eigenvalues --- 0.24950 0.25814 0.27103 0.29119 0.29277 Eigenvalues --- 0.29750 0.30131 0.30475 0.30846 0.31348 Eigenvalues --- 0.32773 0.35375 0.35488 0.37373 0.43671 Eigenvalues --- 0.55434 0.85605 0.86960 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R10 1 0.43170 0.42530 0.26623 0.23994 0.21777 R5 D60 D71 D72 D8 1 0.19819 -0.15298 0.13772 0.13673 -0.13015 RFO step: Lambda0=5.205533822D-05 Lambda=-3.80297405D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06496901 RMS(Int)= 0.00207670 Iteration 2 RMS(Cart)= 0.00254613 RMS(Int)= 0.00050634 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00050633 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59068 -0.00330 0.00000 0.00327 0.00339 2.59408 R2 2.64171 0.00238 0.00000 -0.00205 -0.00173 2.63998 R3 2.02782 -0.00001 0.00000 -0.00012 -0.00012 2.02770 R4 4.33942 0.00125 0.00000 0.03178 0.03112 4.37054 R5 4.76278 0.00019 0.00000 0.05762 0.05775 4.82053 R6 2.02943 0.00035 0.00000 -0.00133 -0.00072 2.02871 R7 2.86663 0.00059 0.00000 -0.00188 -0.00177 2.86486 R8 2.58318 0.00167 0.00000 0.00980 0.00998 2.59316 R9 4.22862 0.00189 0.00000 0.01561 0.01499 4.24361 R10 4.72006 0.00035 0.00000 0.05586 0.05573 4.77579 R11 2.02790 0.00076 0.00000 -0.00060 0.00006 2.02796 R12 2.87448 -0.00037 0.00000 -0.00153 -0.00163 2.87285 R13 2.02798 -0.00001 0.00000 0.00035 0.00035 2.02832 R14 2.01377 -0.00229 0.00000 -0.00048 -0.00010 2.01367 R15 2.56971 0.00928 0.00000 0.00803 0.00735 2.57705 R16 5.05916 -0.00002 0.00000 0.04418 0.04419 5.10335 R17 2.79444 0.00048 0.00000 0.00379 0.00372 2.79816 R18 2.01557 -0.00284 0.00000 -0.00432 -0.00385 2.01172 R19 4.94256 0.00061 0.00000 0.03182 0.03188 4.97444 R20 2.80202 0.00068 0.00000 -0.00354 -0.00370 2.79832 R21 2.03920 -0.00027 0.00000 -0.00048 -0.00048 2.03872 R22 2.05036 -0.00010 0.00000 -0.00058 -0.00058 2.04978 R23 2.94571 0.00029 0.00000 -0.00132 -0.00130 2.94441 R24 2.03876 -0.00013 0.00000 0.00055 0.00055 2.03930 R25 2.05007 -0.00007 0.00000 0.00092 0.00092 2.05099 R26 2.63903 0.00162 0.00000 -0.00221 -0.00188 2.63714 R27 2.25176 -0.00071 0.00000 0.00079 0.00079 2.25255 R28 2.63249 0.00136 0.00000 0.00146 0.00174 2.63423 R29 2.25129 -0.00046 0.00000 -0.00015 -0.00015 2.25114 A1 2.07742 0.00083 0.00000 -0.00359 -0.00418 2.07324 A2 2.09410 -0.00039 0.00000 0.00328 0.00355 2.09765 A3 2.08579 -0.00037 0.00000 0.00204 0.00229 2.08809 A4 1.63588 0.00028 0.00000 0.00061 0.00039 1.63627 A5 1.50005 0.00037 0.00000 0.02290 0.02304 1.52308 A6 2.09379 0.00045 0.00000 0.00349 0.00337 2.09716 A7 2.09871 -0.00086 0.00000 -0.00650 -0.00687 2.09184 A8 1.69621 0.00073 0.00000 0.00810 0.00789 1.70411 A9 1.43211 -0.00021 0.00000 -0.00226 -0.00202 1.43009 A10 2.11961 0.00029 0.00000 -0.00258 -0.00323 2.11638 A11 2.02478 0.00031 0.00000 -0.00379 -0.00337 2.02140 A12 1.64363 -0.00034 0.00000 -0.00493 -0.00533 1.63830 A13 1.49045 0.00039 0.00000 -0.02746 -0.02724 1.46322 A14 2.09438 0.00109 0.00000 -0.01086 -0.01042 2.08396 A15 2.08712 -0.00126 0.00000 0.01420 0.01380 2.10092 A16 1.73138 0.00119 0.00000 -0.00657 -0.00658 1.72479 A17 1.43389 -0.00049 0.00000 0.03158 0.03186 1.46575 A18 2.16342 0.00050 0.00000 -0.00836 -0.00900 2.15442 A19 2.02186 0.00019 0.00000 -0.00285 -0.00273 2.01913 A20 2.07655 -0.00005 0.00000 0.00140 0.00076 2.07731 A21 2.08599 -0.00008 0.00000 0.00062 0.00071 2.08671 A22 2.09677 0.00011 0.00000 -0.00756 -0.00738 2.08939 A23 1.86702 -0.00078 0.00000 0.00822 0.00722 1.87424 A24 1.68817 0.00095 0.00000 0.00081 0.00141 1.68959 A25 2.21612 0.00030 0.00000 -0.01087 -0.01012 2.20600 A26 1.29646 0.00009 0.00000 0.00364 0.00400 1.30045 A27 2.08815 0.00064 0.00000 0.00333 0.00275 2.09090 A28 2.27441 -0.00064 0.00000 0.00257 0.00111 2.27552 A29 1.89030 -0.00093 0.00000 -0.00379 -0.00427 1.88603 A30 1.54883 0.00090 0.00000 0.02148 0.02228 1.57111 A31 1.88612 -0.00091 0.00000 -0.01532 -0.01634 1.86978 A32 1.66052 0.00112 0.00000 0.01239 0.01298 1.67351 A33 2.20671 0.00074 0.00000 -0.00698 -0.00617 2.20054 A34 2.30433 -0.00074 0.00000 -0.01913 -0.02071 2.28362 A35 1.88753 -0.00074 0.00000 -0.00129 -0.00214 1.88539 A36 1.33199 -0.00024 0.00000 0.04219 0.04257 1.37456 A37 2.08755 -0.00003 0.00000 -0.00215 -0.00228 2.08527 A38 1.50554 0.00110 0.00000 -0.00648 -0.00550 1.50003 A39 1.94715 -0.00009 0.00000 -0.00292 -0.00239 1.94476 A40 1.84274 0.00009 0.00000 0.01094 0.01146 1.85420 A41 1.96896 0.00012 0.00000 -0.00175 -0.00365 1.96531 A42 1.85452 -0.00001 0.00000 0.00108 0.00079 1.85532 A43 1.94837 -0.00003 0.00000 -0.01089 -0.01064 1.93773 A44 1.89447 -0.00009 0.00000 0.00539 0.00624 1.90071 A45 1.96063 0.00099 0.00000 0.00413 0.00231 1.96294 A46 1.93884 -0.00007 0.00000 0.00180 0.00243 1.94128 A47 1.85927 -0.00052 0.00000 -0.00939 -0.00892 1.85035 A48 1.94713 -0.00023 0.00000 0.00183 0.00205 1.94918 A49 1.90105 -0.00048 0.00000 -0.00356 -0.00269 1.89836 A50 1.85101 0.00023 0.00000 0.00451 0.00421 1.85521 A51 1.86005 0.00001 0.00000 0.00360 0.00299 1.86304 A52 2.29176 -0.00005 0.00000 -0.00308 -0.00275 2.28900 A53 2.13086 0.00006 0.00000 -0.00055 -0.00027 2.13059 A54 1.86018 -0.00013 0.00000 0.00196 0.00094 1.86112 A55 2.28693 -0.00005 0.00000 -0.00056 -0.00033 2.28660 A56 2.13574 0.00018 0.00000 -0.00054 -0.00031 2.13544 A57 1.92118 0.00183 0.00000 -0.00336 -0.00364 1.91755 D1 -1.15902 -0.00107 0.00000 -0.01114 -0.01094 -1.16996 D2 -1.57419 -0.00052 0.00000 -0.01236 -0.01182 -1.58601 D3 -2.94278 -0.00041 0.00000 -0.02286 -0.02273 -2.96551 D4 0.59593 -0.00019 0.00000 -0.00242 -0.00270 0.59323 D5 1.73905 -0.00078 0.00000 -0.00286 -0.00280 1.73625 D6 1.32388 -0.00023 0.00000 -0.00408 -0.00368 1.32020 D7 -0.04471 -0.00013 0.00000 -0.01458 -0.01459 -0.05930 D8 -2.78919 0.00009 0.00000 0.00586 0.00544 -2.78375 D9 -0.00311 0.00011 0.00000 0.03547 0.03547 0.03236 D10 2.90587 0.00004 0.00000 0.00794 0.00771 2.91359 D11 -2.90235 -0.00018 0.00000 0.02704 0.02719 -2.87516 D12 0.00663 -0.00024 0.00000 -0.00048 -0.00056 0.00606 D13 0.98792 0.00030 0.00000 -0.05490 -0.05515 0.93278 D14 2.93414 -0.00054 0.00000 -0.05664 -0.05741 2.87673 D15 -1.12623 0.00100 0.00000 -0.04962 -0.04943 -1.17566 D16 0.81999 0.00016 0.00000 -0.05136 -0.05169 0.76830 D17 -0.54099 -0.00007 0.00000 -0.07656 -0.07676 -0.61775 D18 -2.73578 -0.00048 0.00000 -0.08358 -0.08320 -2.81898 D19 1.53917 -0.00042 0.00000 -0.08454 -0.08438 1.45479 D20 1.17977 0.00053 0.00000 -0.07231 -0.07304 1.10673 D21 -1.01502 0.00012 0.00000 -0.07932 -0.07948 -1.09450 D22 -3.02325 0.00017 0.00000 -0.08028 -0.08066 -3.10391 D23 1.29350 -0.00001 0.00000 -0.05158 -0.05240 1.24110 D24 -0.90130 -0.00042 0.00000 -0.05860 -0.05884 -0.96014 D25 -2.90953 -0.00036 0.00000 -0.05956 -0.06002 -2.96955 D26 2.98265 0.00010 0.00000 -0.05853 -0.05909 2.92356 D27 0.78786 -0.00031 0.00000 -0.06555 -0.06553 0.72233 D28 -1.22037 -0.00025 0.00000 -0.06651 -0.06671 -1.28708 D29 1.19546 0.00072 0.00000 -0.00152 -0.00172 1.19373 D30 -1.71205 0.00081 0.00000 0.02505 0.02497 -1.68708 D31 1.60952 0.00024 0.00000 -0.01702 -0.01769 1.59183 D32 -1.29799 0.00033 0.00000 0.00956 0.00900 -1.28899 D33 2.97427 -0.00031 0.00000 0.00555 0.00542 2.97969 D34 0.06676 -0.00022 0.00000 0.03213 0.03211 0.09887 D35 -0.60307 -0.00020 0.00000 0.00618 0.00643 -0.59664 D36 2.77261 -0.00011 0.00000 0.03275 0.03313 2.80573 D37 -1.03331 0.00065 0.00000 -0.06150 -0.06198 -1.09529 D38 -2.97053 0.00121 0.00000 -0.06148 -0.06090 -3.03143 D39 1.07647 -0.00051 0.00000 -0.04922 -0.05018 1.02629 D40 -0.86075 0.00005 0.00000 -0.04920 -0.04910 -0.90986 D41 2.79651 -0.00007 0.00000 -0.10276 -0.10321 2.69330 D42 -1.47947 -0.00008 0.00000 -0.09672 -0.09695 -1.57641 D43 0.58686 -0.00006 0.00000 -0.08425 -0.08411 0.50275 D44 1.04806 -0.00005 0.00000 -0.09674 -0.09648 0.95158 D45 3.05527 -0.00006 0.00000 -0.09071 -0.09022 2.96505 D46 -1.16159 -0.00003 0.00000 -0.07824 -0.07738 -1.23897 D47 0.95129 0.00006 0.00000 -0.06902 -0.06897 0.88232 D48 2.95849 0.00005 0.00000 -0.06299 -0.06270 2.89579 D49 -1.25836 0.00007 0.00000 -0.05052 -0.04987 -1.30823 D50 -0.76334 0.00028 0.00000 -0.10433 -0.10430 -0.86763 D51 1.24387 0.00027 0.00000 -0.09829 -0.09803 1.14584 D52 -2.97299 0.00029 0.00000 -0.08583 -0.08520 -3.05819 D53 0.02197 0.00013 0.00000 0.06867 0.06868 0.09065 D54 -1.81861 0.00058 0.00000 0.05277 0.05290 -1.76571 D55 0.02511 0.00027 0.00000 0.09653 0.09626 0.12137 D56 1.80036 0.00074 0.00000 0.07593 0.07585 1.87621 D57 1.80911 -0.00037 0.00000 0.09155 0.09140 1.90051 D58 -0.03146 0.00007 0.00000 0.07565 0.07561 0.04415 D59 1.81226 -0.00024 0.00000 0.11942 0.11898 1.93124 D60 -2.69568 0.00023 0.00000 0.09881 0.09857 -2.59711 D61 0.04302 -0.00023 0.00000 0.09430 0.09420 0.13722 D62 -1.79756 0.00022 0.00000 0.07840 0.07841 -1.71915 D63 0.04616 -0.00009 0.00000 0.12217 0.12178 0.16794 D64 1.82141 0.00038 0.00000 0.10156 0.10137 1.92278 D65 -1.78085 -0.00025 0.00000 0.06585 0.06581 -1.71503 D66 2.66176 0.00020 0.00000 0.04996 0.05003 2.71179 D67 -1.77770 -0.00012 0.00000 0.09372 0.09339 -1.68431 D68 -0.00246 0.00035 0.00000 0.07311 0.07299 0.07053 D69 -1.86599 0.00015 0.00000 -0.05220 -0.05153 -1.91752 D70 1.24072 0.00087 0.00000 -0.05306 -0.05253 1.18819 D71 2.79264 -0.00050 0.00000 -0.07151 -0.07154 2.72110 D72 -0.38384 0.00022 0.00000 -0.07237 -0.07254 -0.45637 D73 0.06090 -0.00055 0.00000 -0.04392 -0.04422 0.01667 D74 -3.11558 0.00017 0.00000 -0.04478 -0.04522 3.12238 D75 -2.25000 0.00001 0.00000 -0.05488 -0.05393 -2.30393 D76 0.85671 0.00074 0.00000 -0.05574 -0.05493 0.80178 D77 1.87904 -0.00075 0.00000 -0.08862 -0.08941 1.78962 D78 -1.23475 -0.00073 0.00000 -0.12459 -0.12512 -1.35987 D79 -0.05699 -0.00004 0.00000 -0.07663 -0.07635 -0.13334 D80 3.11241 -0.00003 0.00000 -0.11260 -0.11205 3.00036 D81 -2.75945 -0.00016 0.00000 -0.05376 -0.05392 -2.81337 D82 0.40995 -0.00015 0.00000 -0.08973 -0.08962 0.32033 D83 2.26790 -0.00057 0.00000 -0.09999 -0.10109 2.16681 D84 -0.84589 -0.00055 0.00000 -0.13596 -0.13679 -0.98268 D85 -0.02990 -0.00026 0.00000 0.10929 0.10924 0.07934 D86 2.16037 0.00025 0.00000 0.11633 0.11593 2.27630 D87 -2.08545 0.00010 0.00000 0.12072 0.12061 -1.96484 D88 -2.23891 -0.00022 0.00000 0.12355 0.12388 -2.11503 D89 -0.04863 0.00029 0.00000 0.13059 0.13056 0.08193 D90 1.98873 0.00014 0.00000 0.13498 0.13525 2.12398 D91 2.00594 -0.00013 0.00000 0.12519 0.12525 2.13120 D92 -2.08697 0.00038 0.00000 0.13223 0.13194 -1.95503 D93 -0.04960 0.00023 0.00000 0.13662 0.13662 0.08702 D94 -0.09854 0.00036 0.00000 -0.00559 -0.00489 -0.10343 D95 3.07397 -0.00027 0.00000 -0.00476 -0.00393 3.07005 D96 0.09704 -0.00017 0.00000 0.04867 0.04813 0.14518 D97 -3.06938 -0.00019 0.00000 0.08079 0.08002 -2.98936 Item Value Threshold Converged? Maximum Force 0.009281 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.382200 0.001800 NO RMS Displacement 0.065003 0.001200 NO Predicted change in Energy=-1.392359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041802 -0.162256 0.126594 2 6 0 -0.120519 0.085329 1.467017 3 6 0 2.396878 0.079836 0.426199 4 6 0 1.331829 -0.145206 -0.409311 5 1 0 -0.766083 -0.572863 -0.447928 6 1 0 1.501556 -0.538209 -1.393591 7 6 0 0.948510 -1.861807 2.111085 8 1 0 0.091317 -2.430330 1.832730 9 6 0 2.166080 -1.880420 1.497160 10 1 0 2.421389 -2.439230 0.627778 11 1 0 3.394974 -0.053048 0.054992 12 1 0 -1.072763 -0.079567 1.934504 13 6 0 2.255650 1.014211 1.617062 14 1 0 2.958515 0.767183 2.397361 15 1 0 2.529706 2.001791 1.261888 16 6 0 0.800051 1.062873 2.170769 17 1 0 0.775481 0.921915 3.240395 18 1 0 0.388228 2.049539 1.984077 19 6 0 1.154925 -1.487941 3.528884 20 6 0 3.200606 -1.615671 2.523051 21 8 0 2.524151 -1.274088 3.693049 22 8 0 0.378900 -1.334260 4.420528 23 8 0 4.389446 -1.664608 2.465203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372727 0.000000 3 C 2.386369 2.724082 0.000000 4 C 1.397017 2.383919 1.372243 0.000000 5 H 1.073011 2.125320 3.345809 2.141405 0.000000 6 H 2.140837 3.347088 2.120193 1.073343 2.457166 7 C 2.765646 2.312788 2.950693 3.073443 3.339124 8 H 2.838576 2.550914 3.687123 3.433280 3.063775 9 C 3.056647 3.015561 2.245624 2.709534 3.753751 10 H 3.331401 3.679540 2.527238 2.743217 3.847135 11 H 3.355714 3.790996 1.073148 2.116751 4.223450 12 H 2.125472 1.073547 3.786662 3.358548 2.452219 13 C 2.916623 2.555682 1.520248 2.510753 3.989217 14 H 3.811489 3.287996 2.161795 3.369862 4.874836 15 H 3.487357 3.276980 2.099983 2.972778 4.518245 16 C 2.500907 1.516017 2.561200 2.898113 3.462078 17 H 3.377791 2.155821 3.355253 3.842997 4.267846 18 H 2.909001 2.093871 3.215803 3.381656 3.758201 19 C 3.817337 2.890196 3.691481 4.164567 4.510286 20 C 4.222969 3.877948 2.813807 3.775360 5.064463 21 O 4.485290 3.714501 3.538589 4.418752 5.335265 22 O 4.463753 3.314797 4.693246 5.064510 5.058910 23 O 5.160249 4.939478 3.342297 4.463232 6.021439 6 7 8 9 10 6 H 0.000000 7 C 3.786888 0.000000 8 H 3.997254 1.065588 0.000000 9 C 3.255696 1.363718 2.172475 0.000000 10 H 2.923338 2.168637 2.623208 1.064555 0.000000 11 H 2.432859 3.672099 4.441392 2.632359 2.640041 12 H 4.232456 2.700575 2.625172 3.731547 4.414141 13 C 3.470259 3.197523 4.073783 2.898497 3.596165 14 H 4.265922 3.321696 4.331711 2.906564 3.701488 15 H 3.815791 4.260131 5.090707 3.906295 4.487371 16 C 3.969917 2.929054 3.580369 3.314024 4.156235 17 H 4.912532 3.009052 3.699615 3.581301 4.564217 18 H 4.398247 3.953312 4.492247 4.340785 5.111002 19 C 5.025227 1.480722 2.212758 2.303123 3.305344 20 C 4.403155 2.302659 3.287536 1.480807 2.208503 21 O 5.240336 2.308825 3.273586 2.306032 3.280854 22 O 5.974782 2.436450 2.825026 3.469637 4.447209 23 O 4.949644 3.464727 4.411379 2.434552 2.801682 11 12 13 14 15 11 H 0.000000 12 H 4.847055 0.000000 13 C 2.208430 3.517876 0.000000 14 H 2.519914 4.145169 1.078846 0.000000 15 H 2.535281 4.214528 1.084699 1.731310 0.000000 16 C 3.529224 2.206450 1.558117 2.190375 2.167797 17 H 4.237817 2.474737 2.198779 2.345269 2.856209 18 H 4.145210 2.582643 2.166534 2.902002 2.260479 19 C 4.375462 3.080286 3.335779 3.101430 4.382640 20 C 2.927607 4.579049 2.937692 2.398416 3.889302 21 O 3.935064 4.178176 3.101310 2.456474 4.079456 22 O 5.458581 3.140365 4.110586 3.894056 5.072693 23 O 3.065162 5.712244 3.528244 2.822371 4.283584 16 17 18 19 20 16 C 0.000000 17 H 1.079153 0.000000 18 H 1.085339 1.732003 0.000000 19 C 2.911540 2.456545 3.935482 0.000000 20 C 3.614051 3.582619 4.651207 2.283162 0.000000 21 O 3.278909 2.843444 4.304562 1.395516 1.393975 22 O 3.314367 2.576881 4.169709 1.191998 3.411984 23 O 4.517699 4.511294 5.480522 3.409510 1.191252 21 22 23 21 O 0.000000 22 O 2.266042 0.000000 23 O 2.267032 4.474025 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.375848 0.370666 -0.735012 2 6 0 1.572646 1.238559 -0.037869 3 6 0 1.186674 -1.441081 0.264085 4 6 0 2.189568 -1.003262 -0.563906 5 1 0 2.976348 0.727356 -1.549582 6 1 0 2.653875 -1.689584 -1.246142 7 6 0 -0.341129 0.626996 -1.183487 8 1 0 -0.014842 1.180194 -2.033774 9 6 0 -0.453269 -0.729209 -1.094831 10 1 0 -0.194120 -1.430601 -1.852570 11 1 0 0.939513 -2.485154 0.285796 12 1 0 1.582895 2.286857 -0.269104 13 6 0 0.817566 -0.650486 1.509024 14 1 0 -0.206151 -0.828030 1.799522 15 1 0 1.433953 -1.042297 2.310974 16 6 0 1.098571 0.874353 1.355299 17 1 0 0.245474 1.468178 1.645418 18 1 0 1.904620 1.150409 2.027638 19 6 0 -1.310416 1.230399 -0.240658 20 6 0 -1.564607 -1.037339 -0.165977 21 8 0 -1.958944 0.173905 0.400197 22 8 0 -1.542722 2.369310 0.023495 23 8 0 -2.092120 -2.070078 0.106533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2069359 0.8944442 0.6845925 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7794322988 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.602913681 A.U. after 15 cycles Convg = 0.9300D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002061033 0.001222822 0.007779430 2 6 -0.001031723 -0.001111786 -0.005657117 3 6 -0.001652996 0.002423476 -0.004683399 4 6 0.004420922 -0.000004739 0.001774265 5 1 0.000089368 -0.000101187 0.000086949 6 1 -0.000270679 0.000595915 -0.000124080 7 6 -0.007492033 -0.002755510 0.003858093 8 1 -0.000269059 0.003689752 -0.000563112 9 6 0.004740588 -0.003307698 -0.002803674 10 1 0.000451177 0.000838846 0.000600206 11 1 0.001119271 -0.001103116 0.000525532 12 1 -0.000243324 -0.000925089 -0.000273811 13 6 0.000556955 -0.000658824 0.000574191 14 1 -0.000198270 0.001055552 -0.000603829 15 1 -0.000612794 -0.000090585 -0.000090102 16 6 0.000986046 0.000420607 -0.000927250 17 1 -0.000258774 -0.000385428 -0.000083743 18 1 0.000089095 -0.000034016 -0.000196560 19 6 -0.002492833 0.001933389 0.001021423 20 6 0.003779619 -0.001033003 0.000012537 21 8 0.000335864 -0.000811902 0.000405098 22 8 0.000798306 -0.001489814 -0.000147155 23 8 -0.000783691 0.001632340 -0.000483893 ------------------------------------------------------------------- Cartesian Forces: Max 0.007779430 RMS 0.002193855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006965343 RMS 0.000949557 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04263 0.00096 0.00231 0.00442 0.00757 Eigenvalues --- 0.01165 0.01254 0.01364 0.01722 0.01854 Eigenvalues --- 0.01967 0.02151 0.02519 0.02585 0.03169 Eigenvalues --- 0.03292 0.03573 0.03769 0.04009 0.04074 Eigenvalues --- 0.04698 0.04777 0.06122 0.06502 0.06575 Eigenvalues --- 0.07379 0.07547 0.07767 0.08647 0.09011 Eigenvalues --- 0.09583 0.11542 0.12052 0.12261 0.12761 Eigenvalues --- 0.13874 0.16373 0.18744 0.19194 0.22121 Eigenvalues --- 0.22557 0.23289 0.23576 0.24119 0.24588 Eigenvalues --- 0.24971 0.25828 0.27123 0.29132 0.29286 Eigenvalues --- 0.29757 0.30232 0.30482 0.30844 0.31558 Eigenvalues --- 0.32781 0.35378 0.35487 0.37353 0.43875 Eigenvalues --- 0.55555 0.85602 0.86968 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R10 1 -0.43635 -0.42050 -0.26149 -0.24557 -0.22693 R5 D60 D71 D72 D8 1 -0.19115 0.15006 -0.13472 -0.13435 0.12919 RFO step: Lambda0=1.344209168D-04 Lambda=-1.22581405D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02932405 RMS(Int)= 0.00042675 Iteration 2 RMS(Cart)= 0.00050677 RMS(Int)= 0.00009674 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59408 -0.00615 0.00000 -0.00834 -0.00833 2.58574 R2 2.63998 0.00338 0.00000 0.00113 0.00117 2.64115 R3 2.02770 -0.00008 0.00000 0.00024 0.00024 2.02794 R4 4.37054 0.00061 0.00000 -0.06685 -0.06693 4.30360 R5 4.82053 -0.00094 0.00000 -0.08706 -0.08699 4.73353 R6 2.02871 0.00052 0.00000 0.00048 0.00055 2.02926 R7 2.86486 0.00027 0.00000 0.00390 0.00399 2.86885 R8 2.59316 -0.00302 0.00000 -0.00415 -0.00412 2.58904 R9 4.24361 0.00146 0.00000 0.00451 0.00441 4.24802 R10 4.77579 0.00029 0.00000 -0.02553 -0.02560 4.75019 R11 2.02796 0.00065 0.00000 0.00152 0.00165 2.02961 R12 2.87285 -0.00001 0.00000 -0.00046 -0.00051 2.87234 R13 2.02832 -0.00015 0.00000 -0.00035 -0.00035 2.02797 R14 2.01367 -0.00148 0.00000 -0.00457 -0.00457 2.00910 R15 2.57705 0.00697 0.00000 0.02010 0.01988 2.59694 R16 5.10335 -0.00025 0.00000 -0.08145 -0.08146 5.02189 R17 2.79816 0.00049 0.00000 0.00132 0.00129 2.79945 R18 2.01172 -0.00122 0.00000 -0.00132 -0.00118 2.01054 R19 4.97444 0.00050 0.00000 -0.00951 -0.00954 4.96490 R20 2.79832 0.00108 0.00000 0.00234 0.00230 2.80062 R21 2.03872 -0.00081 0.00000 -0.00075 -0.00075 2.03797 R22 2.04978 -0.00021 0.00000 -0.00020 -0.00020 2.04958 R23 2.94441 0.00027 0.00000 0.00071 0.00077 2.94518 R24 2.03930 -0.00003 0.00000 0.00024 0.00024 2.03954 R25 2.05099 -0.00003 0.00000 -0.00076 -0.00076 2.05023 R26 2.63714 0.00208 0.00000 0.00177 0.00187 2.63901 R27 2.25255 -0.00082 0.00000 -0.00136 -0.00136 2.25119 R28 2.63423 0.00152 0.00000 0.00138 0.00148 2.63571 R29 2.25114 -0.00083 0.00000 -0.00044 -0.00044 2.25070 A1 2.07324 0.00124 0.00000 0.00415 0.00408 2.07732 A2 2.09765 -0.00062 0.00000 -0.00037 -0.00035 2.09730 A3 2.08809 -0.00054 0.00000 -0.00452 -0.00449 2.08360 A4 1.63627 -0.00003 0.00000 0.00995 0.00998 1.64625 A5 1.52308 0.00032 0.00000 -0.00123 -0.00125 1.52183 A6 2.09716 0.00046 0.00000 -0.00191 -0.00198 2.09519 A7 2.09184 -0.00127 0.00000 -0.00700 -0.00707 2.08476 A8 1.70411 0.00067 0.00000 0.00880 0.00883 1.71294 A9 1.43009 -0.00053 0.00000 -0.01052 -0.01054 1.41954 A10 2.11638 0.00050 0.00000 0.01892 0.01893 2.13532 A11 2.02140 0.00078 0.00000 0.00590 0.00602 2.02742 A12 1.63830 -0.00049 0.00000 0.00042 0.00038 1.63867 A13 1.46322 0.00021 0.00000 0.01081 0.01087 1.47409 A14 2.08396 0.00137 0.00000 0.01021 0.01026 2.09423 A15 2.10092 -0.00124 0.00000 -0.01002 -0.01008 2.09083 A16 1.72479 0.00090 0.00000 0.00189 0.00186 1.72666 A17 1.46575 -0.00055 0.00000 -0.01633 -0.01627 1.44948 A18 2.15442 0.00059 0.00000 0.00302 0.00289 2.15731 A19 2.01913 0.00000 0.00000 0.00232 0.00235 2.02149 A20 2.07731 0.00038 0.00000 0.00029 0.00021 2.07753 A21 2.08671 -0.00037 0.00000 -0.00264 -0.00267 2.08404 A22 2.08939 0.00009 0.00000 0.00515 0.00517 2.09456 A23 1.87424 -0.00061 0.00000 0.00032 0.00011 1.87436 A24 1.68959 0.00094 0.00000 0.01381 0.01400 1.70359 A25 2.20600 0.00065 0.00000 0.00325 0.00347 2.20948 A26 1.30045 -0.00067 0.00000 -0.01224 -0.01222 1.28823 A27 2.09090 0.00013 0.00000 0.00057 0.00053 2.09143 A28 2.27552 -0.00043 0.00000 0.00877 0.00862 2.28413 A29 1.88603 -0.00065 0.00000 -0.00305 -0.00322 1.88281 A30 1.57111 0.00100 0.00000 0.00320 0.00329 1.57440 A31 1.86978 -0.00060 0.00000 0.00281 0.00264 1.87241 A32 1.67351 0.00030 0.00000 -0.00407 -0.00389 1.66961 A33 2.20054 0.00076 0.00000 0.00654 0.00668 2.20722 A34 2.28362 -0.00047 0.00000 0.00512 0.00487 2.28849 A35 1.88539 0.00012 0.00000 0.00133 0.00102 1.88641 A36 1.37456 -0.00041 0.00000 -0.02308 -0.02302 1.35154 A37 2.08527 -0.00061 0.00000 0.00126 0.00125 2.08652 A38 1.50003 0.00007 0.00000 0.00239 0.00263 1.50266 A39 1.94476 0.00029 0.00000 0.00180 0.00183 1.94659 A40 1.85420 0.00002 0.00000 -0.00310 -0.00301 1.85119 A41 1.96531 -0.00006 0.00000 0.00068 0.00041 1.96572 A42 1.85532 -0.00010 0.00000 -0.00058 -0.00061 1.85471 A43 1.93773 0.00004 0.00000 0.00632 0.00640 1.94412 A44 1.90071 -0.00020 0.00000 -0.00593 -0.00586 1.89485 A45 1.96294 0.00091 0.00000 0.00165 0.00154 1.96448 A46 1.94128 -0.00052 0.00000 -0.00080 -0.00073 1.94054 A47 1.85035 -0.00030 0.00000 0.00017 0.00017 1.85052 A48 1.94918 -0.00006 0.00000 0.00058 0.00058 1.94976 A49 1.89836 -0.00035 0.00000 -0.00318 -0.00311 1.89525 A50 1.85521 0.00027 0.00000 0.00145 0.00143 1.85665 A51 1.86304 -0.00041 0.00000 0.00071 0.00049 1.86353 A52 2.28900 0.00041 0.00000 -0.00044 -0.00038 2.28862 A53 2.13059 0.00001 0.00000 0.00019 0.00026 2.13085 A54 1.86112 -0.00096 0.00000 -0.00016 -0.00045 1.86068 A55 2.28660 0.00040 0.00000 0.00083 0.00085 2.28745 A56 2.13544 0.00056 0.00000 -0.00051 -0.00049 2.13495 A57 1.91755 0.00201 0.00000 0.00598 0.00590 1.92344 D1 -1.16996 -0.00075 0.00000 -0.00233 -0.00229 -1.17225 D2 -1.58601 -0.00058 0.00000 -0.00690 -0.00684 -1.59285 D3 -2.96551 -0.00008 0.00000 0.00581 0.00589 -2.95962 D4 0.59323 -0.00021 0.00000 0.01263 0.01262 0.60586 D5 1.73625 -0.00042 0.00000 -0.00648 -0.00649 1.72975 D6 1.32020 -0.00026 0.00000 -0.01105 -0.01105 1.30915 D7 -0.05930 0.00025 0.00000 0.00166 0.00169 -0.05762 D8 -2.78375 0.00012 0.00000 0.00848 0.00842 -2.77533 D9 0.03236 0.00002 0.00000 -0.01369 -0.01372 0.01864 D10 2.91359 0.00043 0.00000 -0.00093 -0.00104 2.91254 D11 -2.87516 -0.00030 0.00000 -0.01012 -0.01011 -2.88526 D12 0.00606 0.00012 0.00000 0.00263 0.00257 0.00863 D13 0.93278 -0.00033 0.00000 0.01910 0.01909 0.95187 D14 2.87673 -0.00083 0.00000 0.02118 0.02105 2.89778 D15 -1.17566 0.00086 0.00000 0.02292 0.02285 -1.15281 D16 0.76830 0.00036 0.00000 0.02501 0.02481 0.79310 D17 -0.61775 0.00016 0.00000 0.01303 0.01304 -0.60470 D18 -2.81898 -0.00006 0.00000 0.01160 0.01164 -2.80734 D19 1.45479 0.00005 0.00000 0.01019 0.01022 1.46501 D20 1.10673 0.00024 0.00000 0.02844 0.02840 1.13514 D21 -1.09450 0.00003 0.00000 0.02701 0.02700 -1.06750 D22 -3.10391 0.00013 0.00000 0.02560 0.02558 -3.07833 D23 1.24110 -0.00003 0.00000 0.02041 0.02026 1.26136 D24 -0.96014 -0.00024 0.00000 0.01898 0.01886 -0.94128 D25 -2.96955 -0.00014 0.00000 0.01757 0.01744 -2.95211 D26 2.92356 0.00008 0.00000 0.02121 0.02122 2.94478 D27 0.72233 -0.00013 0.00000 0.01978 0.01982 0.74215 D28 -1.28708 -0.00003 0.00000 0.01837 0.01840 -1.26869 D29 1.19373 0.00054 0.00000 -0.01023 -0.01028 1.18346 D30 -1.68708 0.00020 0.00000 -0.02182 -0.02184 -1.70892 D31 1.59183 0.00052 0.00000 -0.00301 -0.00321 1.58862 D32 -1.28899 0.00017 0.00000 -0.01460 -0.01477 -1.30376 D33 2.97969 -0.00029 0.00000 -0.01786 -0.01793 2.96176 D34 0.09887 -0.00064 0.00000 -0.02945 -0.02948 0.06939 D35 -0.59664 0.00004 0.00000 -0.01070 -0.01069 -0.60733 D36 2.80573 -0.00031 0.00000 -0.02230 -0.02225 2.78348 D37 -1.09529 0.00088 0.00000 0.02854 0.02832 -1.06697 D38 -3.03143 0.00078 0.00000 0.02798 0.02807 -3.00336 D39 1.02629 -0.00035 0.00000 0.01868 0.01837 1.04466 D40 -0.90986 -0.00045 0.00000 0.01811 0.01812 -0.89173 D41 2.69330 -0.00012 0.00000 0.04379 0.04370 2.73701 D42 -1.57641 -0.00008 0.00000 0.04224 0.04219 -1.53423 D43 0.50275 -0.00035 0.00000 0.03341 0.03336 0.53611 D44 0.95158 0.00023 0.00000 0.04471 0.04471 0.99630 D45 2.96505 0.00027 0.00000 0.04316 0.04320 3.00825 D46 -1.23897 0.00000 0.00000 0.03433 0.03437 -1.20460 D47 0.88232 0.00016 0.00000 0.03437 0.03439 0.91671 D48 2.89579 0.00020 0.00000 0.03282 0.03287 2.92866 D49 -1.30823 -0.00007 0.00000 0.02398 0.02405 -1.28419 D50 -0.86763 0.00054 0.00000 0.05273 0.05271 -0.81492 D51 1.14584 0.00058 0.00000 0.05118 0.05119 1.19703 D52 -3.05819 0.00031 0.00000 0.04234 0.04237 -3.01582 D53 0.09065 0.00005 0.00000 -0.02607 -0.02607 0.06458 D54 -1.76571 0.00052 0.00000 -0.01005 -0.00998 -1.77569 D55 0.12137 0.00021 0.00000 -0.03614 -0.03608 0.08529 D56 1.87621 0.00019 0.00000 -0.02899 -0.02898 1.84723 D57 1.90051 -0.00076 0.00000 -0.04207 -0.04212 1.85839 D58 0.04415 -0.00029 0.00000 -0.02605 -0.02603 0.01812 D59 1.93124 -0.00061 0.00000 -0.05214 -0.05214 1.87910 D60 -2.59711 -0.00062 0.00000 -0.04499 -0.04504 -2.64214 D61 0.13722 0.00004 0.00000 -0.03379 -0.03394 0.10328 D62 -1.71915 0.00051 0.00000 -0.01777 -0.01785 -1.73699 D63 0.16794 0.00020 0.00000 -0.04386 -0.04395 0.12399 D64 1.92278 0.00018 0.00000 -0.03671 -0.03685 1.88593 D65 -1.71503 -0.00050 0.00000 -0.04053 -0.04058 -1.75561 D66 2.71179 -0.00003 0.00000 -0.02450 -0.02449 2.68730 D67 -1.68431 -0.00034 0.00000 -0.05059 -0.05059 -1.73490 D68 0.07053 -0.00036 0.00000 -0.04345 -0.04349 0.02704 D69 -1.91752 0.00040 0.00000 0.02465 0.02479 -1.89274 D70 1.18819 0.00080 0.00000 0.03980 0.03990 1.22809 D71 2.72110 0.00038 0.00000 0.03205 0.03207 2.75318 D72 -0.45637 0.00078 0.00000 0.04720 0.04719 -0.40919 D73 0.01667 -0.00005 0.00000 0.02968 0.02961 0.04628 D74 3.12238 0.00035 0.00000 0.04483 0.04472 -3.11608 D75 -2.30393 0.00018 0.00000 0.01958 0.01969 -2.28424 D76 0.80178 0.00058 0.00000 0.03473 0.03480 0.83658 D77 1.78962 0.00024 0.00000 0.04408 0.04394 1.83357 D78 -1.35987 0.00046 0.00000 0.06796 0.06785 -1.29202 D79 -0.13334 0.00075 0.00000 0.04232 0.04237 -0.09096 D80 3.00036 0.00096 0.00000 0.06620 0.06628 3.06664 D81 -2.81337 0.00000 0.00000 0.02307 0.02307 -2.79029 D82 0.32033 0.00022 0.00000 0.04695 0.04698 0.36731 D83 2.16681 0.00030 0.00000 0.04895 0.04877 2.21559 D84 -0.98268 0.00051 0.00000 0.07283 0.07268 -0.91000 D85 0.07934 0.00006 0.00000 -0.03196 -0.03201 0.04733 D86 2.27630 0.00003 0.00000 -0.03126 -0.03131 2.24499 D87 -1.96484 0.00012 0.00000 -0.03111 -0.03115 -1.99598 D88 -2.11503 -0.00031 0.00000 -0.03986 -0.03987 -2.15490 D89 0.08193 -0.00033 0.00000 -0.03917 -0.03917 0.04276 D90 2.12398 -0.00025 0.00000 -0.03902 -0.03901 2.08498 D91 2.13120 -0.00008 0.00000 -0.03923 -0.03926 2.09193 D92 -1.95503 -0.00011 0.00000 -0.03853 -0.03856 -1.99359 D93 0.08702 -0.00003 0.00000 -0.03839 -0.03840 0.04862 D94 -0.10343 0.00038 0.00000 -0.00284 -0.00282 -0.10625 D95 3.07005 0.00001 0.00000 -0.01629 -0.01624 3.05381 D96 0.14518 -0.00060 0.00000 -0.02283 -0.02301 0.12217 D97 -2.98936 -0.00079 0.00000 -0.04417 -0.04435 -3.03371 Item Value Threshold Converged? Maximum Force 0.006965 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.167265 0.001800 NO RMS Displacement 0.029310 0.001200 NO Predicted change in Energy=-6.198492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047665 -0.158686 0.138905 2 6 0 -0.103109 0.075320 1.478606 3 6 0 2.406007 0.071141 0.411845 4 6 0 1.332730 -0.149731 -0.410566 5 1 0 -0.767003 -0.558791 -0.433682 6 1 0 1.485339 -0.535672 -1.400226 7 6 0 0.926700 -1.856196 2.107211 8 1 0 0.066019 -2.402411 1.805199 9 6 0 2.162614 -1.877029 1.506697 10 1 0 2.435711 -2.431910 0.640975 11 1 0 3.403841 -0.081137 0.044883 12 1 0 -1.053586 -0.091021 1.949832 13 6 0 2.271748 1.022212 1.589883 14 1 0 3.001852 0.810365 2.354812 15 1 0 2.509748 2.008926 1.207660 16 6 0 0.827572 1.051767 2.175101 17 1 0 0.826361 0.897393 3.243281 18 1 0 0.406787 2.037723 2.008014 19 6 0 1.121194 -1.518608 3.536468 20 6 0 3.182527 -1.590700 2.543126 21 8 0 2.487303 -1.289745 3.714208 22 8 0 0.340467 -1.413942 4.430141 23 8 0 4.372139 -1.576096 2.487123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368317 0.000000 3 C 2.385181 2.726473 0.000000 4 C 1.397637 2.383538 1.370061 0.000000 5 H 1.073137 2.121249 3.343609 2.139332 0.000000 6 H 2.139614 3.344272 2.121191 1.073158 2.451079 7 C 2.743806 2.277368 2.962641 3.068564 3.317835 8 H 2.794847 2.504879 3.679054 3.404224 3.017524 9 C 3.049027 2.990979 2.247957 2.710750 3.753062 10 H 3.335023 3.665164 2.513692 2.744202 3.862750 11 H 3.358388 3.791931 1.074022 2.121707 4.225294 12 H 2.120563 1.073839 3.789522 3.356997 2.445829 13 C 2.906269 2.559088 1.519978 2.501400 3.978491 14 H 3.817921 3.308899 2.162546 3.369728 4.884113 15 H 3.450019 3.261789 2.097401 2.943438 4.474849 16 C 2.493902 1.518131 2.561670 2.895592 3.455765 17 H 3.370285 2.157266 3.345893 3.834511 4.263723 18 H 2.906330 2.095542 3.226775 3.389964 3.752539 19 C 3.813828 2.876512 3.733807 4.183020 4.499848 20 C 4.202178 3.834609 2.811949 3.771265 5.052228 21 O 4.473692 3.683959 3.572705 4.432430 5.322574 22 O 4.480637 3.335600 4.755905 5.100516 5.061082 23 O 5.120961 4.875666 3.299370 4.434989 5.998065 6 7 8 9 10 6 H 0.000000 7 C 3.789193 0.000000 8 H 3.971642 1.063171 0.000000 9 C 3.272330 1.374240 2.181934 0.000000 10 H 2.943710 2.181378 2.640402 1.063931 0.000000 11 H 2.444502 3.679709 4.430359 2.627313 2.611270 12 H 4.226907 2.657469 2.572345 3.705419 4.400915 13 C 3.462108 3.219008 4.079171 2.902487 3.585842 14 H 4.267545 3.387936 4.386697 2.940358 3.710808 15 H 3.784899 4.272517 5.078263 3.912873 4.477458 16 C 3.966810 2.910444 3.556422 3.287392 4.132270 17 H 4.904089 2.980431 3.678981 3.535352 4.521754 18 H 4.404741 3.929727 4.457807 4.319668 5.095385 19 C 5.046753 1.481408 2.211740 2.309327 3.308467 20 C 4.420809 2.312848 3.303942 1.482023 2.209874 21 O 5.265928 2.310582 3.277950 2.307257 3.279019 22 O 6.006270 2.436239 2.818282 3.475801 4.447930 23 O 4.952532 3.477620 4.437396 2.435939 2.808991 11 12 13 14 15 11 H 0.000000 12 H 4.847430 0.000000 13 C 2.210439 3.525152 0.000000 14 H 2.508415 4.174096 1.078447 0.000000 15 H 2.553393 4.202136 1.084593 1.730512 0.000000 16 C 3.529655 2.212570 1.558524 2.195009 2.163749 17 H 4.222639 2.486799 2.199648 2.351535 2.865842 18 H 4.162426 2.582175 2.164296 2.891546 2.250298 19 C 4.412252 3.047144 3.401284 3.218276 4.449148 20 C 2.927282 4.532735 2.926687 2.415205 3.897872 21 O 3.970482 4.133746 3.147120 2.554051 4.143008 22 O 5.512815 3.137744 4.210910 4.041968 5.177470 23 O 3.022753 5.650895 3.459463 2.755065 4.237676 16 17 18 19 20 16 C 0.000000 17 H 1.079279 0.000000 18 H 1.084937 1.732709 0.000000 19 C 2.923417 2.451519 3.936247 0.000000 20 C 3.558636 3.497477 4.599623 2.289328 0.000000 21 O 3.256722 2.786409 4.279216 1.396504 1.394756 22 O 3.376715 2.643294 4.217238 1.191277 3.416047 23 O 4.423457 4.388902 5.386394 3.416588 1.191019 21 22 23 21 O 0.000000 22 O 2.266471 0.000000 23 O 2.267232 4.478392 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.341446 0.533192 -0.701800 2 6 0 1.478616 1.310097 0.022240 3 6 0 1.273595 -1.403364 0.191807 4 6 0 2.244206 -0.857799 -0.606531 5 1 0 2.926180 0.967354 -1.489971 6 1 0 2.762018 -1.472162 -1.317934 7 6 0 -0.361156 0.667366 -1.156121 8 1 0 -0.037474 1.268260 -1.971283 9 6 0 -0.413066 -0.705424 -1.120201 10 1 0 -0.122041 -1.369786 -1.898581 11 1 0 1.075143 -2.458106 0.151064 12 1 0 1.423390 2.366702 -0.161240 13 6 0 0.874675 -0.703919 1.480982 14 1 0 -0.119170 -0.984110 1.792129 15 1 0 1.548462 -1.075897 2.245171 16 6 0 1.028047 0.844667 1.395224 17 1 0 0.127002 1.352807 1.703047 18 1 0 1.805065 1.154071 2.086310 19 6 0 -1.385033 1.185828 -0.219403 20 6 0 -1.495979 -1.100605 -0.188791 21 8 0 -1.972683 0.075325 0.390249 22 8 0 -1.706430 2.300473 0.051545 23 8 0 -1.933473 -2.171970 0.092812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2033486 0.8979307 0.6847467 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8547682405 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603509829 A.U. after 15 cycles Convg = 0.6780D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210195 0.000104770 -0.000788456 2 6 0.000316931 -0.000027128 0.000673768 3 6 0.000338388 0.000562410 -0.000070695 4 6 -0.000309754 0.000218801 -0.000455363 5 1 0.000070286 -0.000183561 0.000016418 6 1 -0.000001334 -0.000136191 0.000051893 7 6 0.001284025 -0.000237565 -0.000465104 8 1 -0.000280956 0.000367995 -0.000151465 9 6 -0.000864221 -0.000537792 0.000529681 10 1 -0.000076396 0.000219138 0.000358121 11 1 0.000070477 -0.000244669 0.000060207 12 1 0.000039507 0.000039820 0.000116422 13 6 0.000021073 -0.000202811 0.000051845 14 1 0.000141058 0.000199949 -0.000005550 15 1 -0.000083654 -0.000028270 -0.000092978 16 6 -0.000059096 -0.000277318 0.000150937 17 1 -0.000031761 -0.000041658 0.000049746 18 1 -0.000039779 -0.000024063 0.000081428 19 6 -0.000165783 0.000314810 -0.000151819 20 6 -0.000155469 -0.000272630 0.000108122 21 8 -0.000021402 0.000080671 -0.000032112 22 8 0.000016677 -0.000159735 0.000067671 23 8 0.000001379 0.000265028 -0.000102717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284025 RMS 0.000305472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000869084 RMS 0.000121022 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 13 15 16 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04215 0.00036 0.00241 0.00461 0.00783 Eigenvalues --- 0.01154 0.01255 0.01365 0.01711 0.01859 Eigenvalues --- 0.01967 0.02142 0.02518 0.02585 0.03169 Eigenvalues --- 0.03296 0.03572 0.03776 0.04009 0.04071 Eigenvalues --- 0.04687 0.04791 0.06138 0.06507 0.06556 Eigenvalues --- 0.07370 0.07551 0.07767 0.08650 0.09014 Eigenvalues --- 0.09598 0.11565 0.12084 0.12278 0.12768 Eigenvalues --- 0.13889 0.16377 0.18783 0.19216 0.22119 Eigenvalues --- 0.22574 0.23304 0.23574 0.24143 0.24595 Eigenvalues --- 0.25007 0.25847 0.27130 0.29153 0.29289 Eigenvalues --- 0.29758 0.30266 0.30484 0.30855 0.31620 Eigenvalues --- 0.32812 0.35379 0.35488 0.37370 0.43963 Eigenvalues --- 0.55597 0.85604 0.86970 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R10 1 -0.43386 -0.42505 -0.26476 -0.24289 -0.22687 R5 D60 D71 D72 D8 1 -0.19358 0.15263 -0.13621 -0.13592 0.12733 RFO step: Lambda0=1.049848696D-06 Lambda=-3.64518646D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07012887 RMS(Int)= 0.00235314 Iteration 2 RMS(Cart)= 0.00224640 RMS(Int)= 0.00103822 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00103822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58574 0.00067 0.00000 0.01833 0.01797 2.60371 R2 2.64115 -0.00011 0.00000 -0.00200 -0.00291 2.63825 R3 2.02794 0.00001 0.00000 -0.00005 -0.00005 2.02788 R4 4.30360 -0.00006 0.00000 -0.11515 -0.11611 4.18749 R5 4.73353 -0.00015 0.00000 -0.07036 -0.07070 4.66283 R6 2.02926 -0.00002 0.00000 -0.00024 0.00103 2.03029 R7 2.86885 -0.00014 0.00000 0.00248 0.00325 2.87210 R8 2.58904 0.00044 0.00000 0.00982 0.00931 2.59835 R9 4.24802 0.00021 0.00000 0.09876 0.09739 4.34542 R10 4.75019 -0.00002 0.00000 0.01619 0.01581 4.76600 R11 2.02961 -0.00002 0.00000 -0.00054 0.00110 2.03071 R12 2.87234 -0.00001 0.00000 -0.00671 -0.00620 2.86614 R13 2.02797 0.00000 0.00000 0.00000 0.00000 2.02797 R14 2.00910 0.00015 0.00000 0.00247 0.00376 2.01287 R15 2.59694 -0.00087 0.00000 -0.01816 -0.01877 2.57817 R16 5.02189 -0.00002 0.00000 -0.14743 -0.14735 4.87454 R17 2.79945 -0.00004 0.00000 0.00226 0.00217 2.80163 R18 2.01054 -0.00033 0.00000 -0.00716 -0.00573 2.00480 R19 4.96490 0.00013 0.00000 0.08376 0.08366 5.04857 R20 2.80062 -0.00006 0.00000 -0.00787 -0.00769 2.79293 R21 2.03797 0.00005 0.00000 0.00195 0.00195 2.03992 R22 2.04958 -0.00001 0.00000 0.00071 0.00071 2.05029 R23 2.94518 0.00010 0.00000 0.00196 0.00364 2.94882 R24 2.03954 0.00006 0.00000 -0.00115 -0.00115 2.03839 R25 2.05023 -0.00002 0.00000 -0.00094 -0.00094 2.04929 R26 2.63901 -0.00013 0.00000 -0.00676 -0.00697 2.63204 R27 2.25119 0.00003 0.00000 -0.00068 -0.00068 2.25051 R28 2.63571 -0.00011 0.00000 0.00479 0.00475 2.64046 R29 2.25070 0.00001 0.00000 0.00065 0.00065 2.25135 A1 2.07732 -0.00016 0.00000 -0.00757 -0.00767 2.06964 A2 2.09730 0.00009 0.00000 -0.00039 -0.00050 2.09680 A3 2.08360 0.00003 0.00000 0.00115 0.00069 2.08429 A4 1.64625 0.00005 0.00000 0.01000 0.00992 1.65617 A5 1.52183 -0.00002 0.00000 -0.02775 -0.02775 1.49408 A6 2.09519 -0.00006 0.00000 0.00227 0.00052 2.09571 A7 2.08476 0.00015 0.00000 -0.00022 -0.00016 2.08460 A8 1.71294 -0.00010 0.00000 0.02976 0.02907 1.74201 A9 1.41954 0.00002 0.00000 -0.00149 -0.00093 1.41861 A10 2.13532 -0.00005 0.00000 0.04656 0.04496 2.18028 A11 2.02742 -0.00008 0.00000 -0.00832 -0.00651 2.02092 A12 1.63867 0.00004 0.00000 0.00369 0.00318 1.64185 A13 1.47409 0.00005 0.00000 0.03886 0.03895 1.51304 A14 2.09423 -0.00010 0.00000 0.00063 -0.00041 2.09381 A15 2.09083 0.00015 0.00000 -0.00085 -0.00070 2.09014 A16 1.72666 -0.00014 0.00000 -0.02035 -0.02057 1.70608 A17 1.44948 0.00000 0.00000 -0.03104 -0.03045 1.41903 A18 2.15731 -0.00022 0.00000 -0.02959 -0.03144 2.12587 A19 2.02149 0.00000 0.00000 0.00839 0.00932 2.03081 A20 2.07753 -0.00009 0.00000 -0.00083 -0.00087 2.07665 A21 2.08404 0.00001 0.00000 0.00006 -0.00014 2.08390 A22 2.09456 0.00005 0.00000 -0.00092 -0.00091 2.09365 A23 1.87436 0.00014 0.00000 0.01770 0.01489 1.88925 A24 1.70359 -0.00016 0.00000 -0.05153 -0.04955 1.65404 A25 2.20948 -0.00004 0.00000 0.00222 0.00365 2.21312 A26 1.28823 -0.00005 0.00000 0.03408 0.03445 1.32269 A27 2.09143 -0.00005 0.00000 -0.00420 -0.00542 2.08601 A28 2.28413 0.00014 0.00000 0.03562 0.03103 2.31517 A29 1.88281 0.00013 0.00000 0.00618 0.00619 1.88900 A30 1.57440 -0.00021 0.00000 -0.08650 -0.08494 1.48946 A31 1.87241 0.00003 0.00000 -0.00801 -0.01043 1.86199 A32 1.66961 -0.00009 0.00000 0.01445 0.01589 1.68551 A33 2.20722 0.00004 0.00000 0.00859 0.00988 2.21711 A34 2.28849 0.00002 0.00000 -0.01344 -0.01773 2.27076 A35 1.88641 0.00003 0.00000 -0.00022 -0.00079 1.88562 A36 1.35154 -0.00004 0.00000 -0.06132 -0.06079 1.29075 A37 2.08652 -0.00003 0.00000 0.00990 0.00865 2.09517 A38 1.50266 -0.00008 0.00000 0.05083 0.05220 1.55486 A39 1.94659 0.00005 0.00000 -0.00302 -0.00252 1.94407 A40 1.85119 -0.00003 0.00000 -0.00084 -0.00067 1.85051 A41 1.96572 -0.00003 0.00000 -0.00293 -0.00401 1.96171 A42 1.85471 -0.00003 0.00000 -0.00217 -0.00236 1.85235 A43 1.94412 -0.00003 0.00000 0.01073 0.01058 1.95471 A44 1.89485 0.00007 0.00000 -0.00240 -0.00156 1.89329 A45 1.96448 -0.00003 0.00000 0.00101 0.00018 1.96466 A46 1.94054 0.00002 0.00000 0.01189 0.01207 1.95262 A47 1.85052 -0.00004 0.00000 -0.00618 -0.00585 1.84467 A48 1.94976 0.00002 0.00000 -0.00033 -0.00049 1.94928 A49 1.89525 0.00004 0.00000 -0.00447 -0.00387 1.89138 A50 1.85665 -0.00002 0.00000 -0.00299 -0.00312 1.85353 A51 1.86353 -0.00002 0.00000 -0.00519 -0.00562 1.85791 A52 2.28862 0.00003 0.00000 -0.00241 -0.00218 2.28644 A53 2.13085 -0.00001 0.00000 0.00767 0.00786 2.13870 A54 1.86068 0.00004 0.00000 0.00178 0.00171 1.86239 A55 2.28745 -0.00006 0.00000 0.00182 0.00183 2.28928 A56 2.13495 0.00001 0.00000 -0.00382 -0.00388 2.13107 A57 1.92344 -0.00019 0.00000 -0.00296 -0.00302 1.92042 D1 -1.17225 0.00009 0.00000 -0.01549 -0.01456 -1.18681 D2 -1.59285 0.00006 0.00000 -0.01237 -0.01028 -1.60314 D3 -2.95962 0.00004 0.00000 0.00643 0.00772 -2.95190 D4 0.60586 0.00004 0.00000 0.02507 0.02529 0.63115 D5 1.72975 -0.00004 0.00000 -0.04742 -0.04735 1.68240 D6 1.30915 -0.00007 0.00000 -0.04431 -0.04307 1.26607 D7 -0.05762 -0.00009 0.00000 -0.02551 -0.02507 -0.08269 D8 -2.77533 -0.00009 0.00000 -0.00687 -0.00750 -2.78283 D9 0.01864 -0.00004 0.00000 -0.03625 -0.03609 -0.01745 D10 2.91254 -0.00015 0.00000 -0.04397 -0.04472 2.86782 D11 -2.88526 0.00008 0.00000 -0.00437 -0.00339 -2.88865 D12 0.00863 -0.00003 0.00000 -0.01209 -0.01202 -0.00338 D13 0.95187 0.00009 0.00000 0.09897 0.09972 1.05159 D14 2.89778 0.00020 0.00000 0.09032 0.09081 2.98859 D15 -1.15281 -0.00006 0.00000 0.09195 0.09212 -1.06069 D16 0.79310 0.00005 0.00000 0.08330 0.08321 0.87631 D17 -0.60470 -0.00001 0.00000 0.01965 0.01947 -0.58523 D18 -2.80734 -0.00004 0.00000 0.00981 0.01022 -2.79712 D19 1.46501 0.00000 0.00000 0.01088 0.01122 1.47623 D20 1.13514 0.00003 0.00000 0.04911 0.04867 1.18380 D21 -1.06750 0.00001 0.00000 0.03926 0.03942 -1.02808 D22 -3.07833 0.00004 0.00000 0.04034 0.04042 -3.03792 D23 1.26136 0.00004 0.00000 0.01654 0.01496 1.27632 D24 -0.94128 0.00002 0.00000 0.00669 0.00571 -0.93556 D25 -2.95211 0.00006 0.00000 0.00777 0.00671 -2.94540 D26 2.94478 -0.00002 0.00000 0.03516 0.03473 2.97951 D27 0.74215 -0.00004 0.00000 0.02532 0.02548 0.76763 D28 -1.26869 0.00000 0.00000 0.02639 0.02648 -1.24221 D29 1.18346 -0.00010 0.00000 -0.02289 -0.02371 1.15975 D30 -1.70892 0.00002 0.00000 -0.01527 -0.01514 -1.72406 D31 1.58862 -0.00018 0.00000 -0.01186 -0.01400 1.57462 D32 -1.30376 -0.00006 0.00000 -0.00423 -0.00543 -1.30918 D33 2.96176 -0.00013 0.00000 -0.02481 -0.02603 2.93574 D34 0.06939 -0.00001 0.00000 -0.01719 -0.01746 0.05193 D35 -0.60733 0.00001 0.00000 -0.00115 -0.00145 -0.60878 D36 2.78348 0.00013 0.00000 0.00647 0.00712 2.79060 D37 -1.06697 -0.00008 0.00000 0.09714 0.09577 -0.97120 D38 -3.00336 -0.00008 0.00000 0.09382 0.09319 -2.91018 D39 1.04466 0.00005 0.00000 0.09357 0.09226 1.13692 D40 -0.89173 0.00005 0.00000 0.09024 0.08968 -0.80206 D41 2.73701 0.00006 0.00000 0.05566 0.05507 2.79207 D42 -1.53423 0.00003 0.00000 0.05108 0.05062 -1.48361 D43 0.53611 0.00008 0.00000 0.04600 0.04608 0.58218 D44 0.99630 0.00006 0.00000 0.06390 0.06393 1.06023 D45 3.00825 0.00003 0.00000 0.05931 0.05948 3.06773 D46 -1.20460 0.00008 0.00000 0.05424 0.05494 -1.14966 D47 0.91671 0.00004 0.00000 0.02363 0.02466 0.94138 D48 2.92866 0.00001 0.00000 0.01905 0.02021 2.94888 D49 -1.28419 0.00006 0.00000 0.01397 0.01567 -1.26851 D50 -0.81492 0.00017 0.00000 0.07665 0.07658 -0.73834 D51 1.19703 0.00014 0.00000 0.07207 0.07213 1.26916 D52 -3.01582 0.00019 0.00000 0.06699 0.06759 -2.94823 D53 0.06458 -0.00003 0.00000 -0.10812 -0.10765 -0.04307 D54 -1.77569 -0.00003 0.00000 -0.05316 -0.05185 -1.82755 D55 0.08529 -0.00004 0.00000 -0.16041 -0.15831 -0.07302 D56 1.84723 -0.00011 0.00000 -0.09522 -0.09434 1.75289 D57 1.85839 -0.00005 0.00000 -0.06821 -0.06892 1.78947 D58 0.01812 -0.00004 0.00000 -0.01324 -0.01313 0.00499 D59 1.87910 -0.00005 0.00000 -0.12049 -0.11958 1.75952 D60 -2.64214 -0.00013 0.00000 -0.05530 -0.05561 -2.69776 D61 0.10328 -0.00005 0.00000 -0.15796 -0.16026 -0.05698 D62 -1.73699 -0.00005 0.00000 -0.10300 -0.10447 -1.84146 D63 0.12399 -0.00005 0.00000 -0.21025 -0.21093 -0.08694 D64 1.88593 -0.00013 0.00000 -0.14506 -0.14696 1.73897 D65 -1.75561 0.00004 0.00000 -0.05989 -0.06039 -1.81601 D66 2.68730 0.00004 0.00000 -0.00493 -0.00460 2.68270 D67 -1.73490 0.00004 0.00000 -0.11218 -0.11106 -1.84596 D68 0.02704 -0.00004 0.00000 -0.04699 -0.04709 -0.02005 D69 -1.89274 -0.00007 0.00000 0.04668 0.04827 -1.84447 D70 1.22809 -0.00003 0.00000 0.05079 0.05204 1.28012 D71 2.75318 0.00013 0.00000 0.05649 0.05684 2.81002 D72 -0.40919 0.00017 0.00000 0.06060 0.06061 -0.34857 D73 0.04628 0.00005 0.00000 0.04705 0.04646 0.09274 D74 -3.11608 0.00009 0.00000 0.05116 0.05023 -3.06585 D75 -2.28424 -0.00004 0.00000 0.04487 0.04632 -2.23793 D76 0.83658 -0.00001 0.00000 0.04898 0.05008 0.88666 D77 1.83357 0.00001 0.00000 0.02762 0.02617 1.85974 D78 -1.29202 0.00013 0.00000 0.04348 0.04258 -1.24943 D79 -0.09096 0.00000 0.00000 0.03073 0.03145 -0.05952 D80 3.06664 0.00012 0.00000 0.04659 0.04786 3.11450 D81 -2.79029 -0.00009 0.00000 -0.00775 -0.00818 -2.79847 D82 0.36731 0.00003 0.00000 0.00811 0.00823 0.37554 D83 2.21559 0.00000 0.00000 0.03554 0.03311 2.24870 D84 -0.91000 0.00012 0.00000 0.05139 0.04953 -0.86047 D85 0.04733 -0.00005 0.00000 -0.05023 -0.05002 -0.00270 D86 2.24499 -0.00003 0.00000 -0.03374 -0.03401 2.21097 D87 -1.99598 -0.00001 0.00000 -0.04036 -0.04047 -2.03646 D88 -2.15490 -0.00007 0.00000 -0.05249 -0.05195 -2.20686 D89 0.04276 -0.00005 0.00000 -0.03599 -0.03595 0.00681 D90 2.08498 -0.00003 0.00000 -0.04261 -0.04241 2.04257 D91 2.09193 -0.00006 0.00000 -0.05454 -0.05420 2.03773 D92 -1.99359 -0.00004 0.00000 -0.03805 -0.03820 -2.03179 D93 0.04862 -0.00002 0.00000 -0.04466 -0.04466 0.00396 D94 -0.10625 -0.00004 0.00000 -0.02718 -0.02586 -0.13211 D95 3.05381 -0.00007 0.00000 -0.03071 -0.02910 3.02470 D96 0.12217 0.00002 0.00000 -0.00041 -0.00151 0.12066 D97 -3.03371 -0.00009 0.00000 -0.01450 -0.01604 -3.04974 Item Value Threshold Converged? Maximum Force 0.000869 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.279768 0.001800 NO RMS Displacement 0.070337 0.001200 NO Predicted change in Energy=-2.680976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039470 -0.152016 0.166901 2 6 0 -0.049107 0.049751 1.526992 3 6 0 2.407763 0.082985 0.356561 4 6 0 1.302204 -0.144942 -0.428536 5 1 0 -0.796049 -0.553436 -0.373777 6 1 0 1.420433 -0.543989 -1.417702 7 6 0 0.918946 -1.869241 2.066121 8 1 0 0.072791 -2.408049 1.707960 9 6 0 2.176487 -1.876742 1.537095 10 1 0 2.508189 -2.415513 0.685508 11 1 0 3.391722 -0.093379 -0.037768 12 1 0 -0.978718 -0.122287 2.037407 13 6 0 2.313900 1.040431 1.529103 14 1 0 3.105497 0.867970 2.242483 15 1 0 2.486019 2.031058 1.121440 16 6 0 0.906115 1.020272 2.201962 17 1 0 0.974408 0.843910 3.263922 18 1 0 0.458025 2.001014 2.086353 19 6 0 1.025245 -1.552180 3.510473 20 6 0 3.128665 -1.537980 2.615493 21 8 0 2.365603 -1.261250 3.752825 22 8 0 0.195959 -1.509308 4.364134 23 8 0 4.317058 -1.453906 2.614545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377826 0.000000 3 C 2.387469 2.721622 0.000000 4 C 1.396099 2.384961 1.374986 0.000000 5 H 1.073108 2.129479 3.347063 2.138348 0.000000 6 H 2.138146 3.344144 2.125070 1.073157 2.450033 7 C 2.707283 2.215923 2.991715 3.056698 3.259701 8 H 2.732336 2.467466 3.672005 3.346300 2.920292 9 C 3.069032 2.943594 2.299495 2.761739 3.773399 10 H 3.389241 3.650395 2.522060 2.801962 3.937944 11 H 3.359006 3.782627 1.074605 2.126368 4.226343 12 H 2.129879 1.074382 3.786243 3.359166 2.456231 13 C 2.906984 2.562275 1.516697 2.502196 3.979089 14 H 3.840435 3.336606 2.158643 3.378195 4.907879 15 H 3.415049 3.242979 2.094314 2.922125 4.437032 16 C 2.503360 1.519850 2.557139 2.904157 3.465307 17 H 3.384896 2.166840 3.329604 3.836603 4.280181 18 H 2.914623 2.092247 3.236124 3.412101 3.761670 19 C 3.756553 2.766697 3.812123 4.191994 4.404770 20 C 4.178472 3.715367 2.872281 3.813479 5.030749 21 O 4.415898 3.536082 3.652856 4.456539 5.246512 22 O 4.414012 3.246551 4.846454 5.104406 4.934123 23 O 5.097415 4.744170 3.332556 4.479182 5.990390 6 7 8 9 10 6 H 0.000000 7 C 3.760957 0.000000 8 H 3.880801 1.065163 0.000000 9 C 3.328464 1.364307 2.176469 0.000000 10 H 3.018163 2.174902 2.641330 1.060896 0.000000 11 H 2.448110 3.700629 4.406877 2.671586 2.587676 12 H 4.227474 2.579497 2.537502 3.644687 4.386917 13 C 3.462994 3.271158 4.116621 2.920418 3.562717 14 H 4.269663 3.507768 4.496145 2.982294 3.682691 15 H 3.770090 4.308186 5.086584 3.942014 4.467944 16 C 3.976607 2.892733 3.562563 3.232427 4.083001 17 H 4.903346 2.966309 3.716068 3.439313 4.429960 18 H 4.436403 3.897657 4.442007 4.276890 5.066681 19 C 5.045744 1.482558 2.211047 2.307579 3.305283 20 C 4.491406 2.300956 3.304391 1.477953 2.209048 21 O 5.304918 2.303788 3.279269 2.307391 3.280409 22 O 5.988389 2.435801 2.806807 3.471260 4.438457 23 O 5.047514 3.467050 4.443657 2.433461 2.813873 11 12 13 14 15 11 H 0.000000 12 H 4.838175 0.000000 13 C 2.214117 3.528685 0.000000 14 H 2.491117 4.207550 1.079481 0.000000 15 H 2.584046 4.180944 1.084968 1.730105 0.000000 16 C 3.526309 2.210230 1.560450 2.205022 2.164558 17 H 4.197985 2.500515 2.200558 2.363358 2.878284 18 H 4.183892 2.564183 2.162758 2.883969 2.246045 19 C 4.507586 2.868865 3.508289 3.434003 4.547630 20 C 3.032468 4.382803 2.914152 2.434803 3.922144 21 O 4.097004 3.927388 3.200835 2.713329 4.216394 22 O 5.620899 2.952516 4.361679 4.314889 5.319176 23 O 3.121225 5.491042 3.378245 2.645263 4.210349 16 17 18 19 20 16 C 0.000000 17 H 1.078669 0.000000 18 H 1.084438 1.729801 0.000000 19 C 2.888582 2.409278 3.869761 0.000000 20 C 3.413999 3.276382 4.465062 2.285950 0.000000 21 O 3.120998 2.570243 4.130176 1.392815 1.397271 22 O 3.402659 2.711841 4.192771 1.190920 3.414576 23 O 4.233948 4.107914 5.206495 3.412973 1.191364 21 22 23 21 O 0.000000 22 O 2.267727 0.000000 23 O 2.267372 4.477454 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.257065 -0.811345 -0.619674 2 6 0 -1.269242 -1.384990 0.150743 3 6 0 -1.453357 1.329126 0.067675 4 6 0 -2.341912 0.581320 -0.668426 5 1 0 -2.776159 -1.397109 -1.353828 6 1 0 -2.922654 1.046969 -1.441456 7 6 0 0.398421 -0.690836 -1.132755 8 1 0 0.090768 -1.353529 -1.907842 9 6 0 0.373184 0.672845 -1.165501 10 1 0 0.040224 1.286718 -1.964123 11 1 0 -1.375708 2.387881 -0.099011 12 1 0 -1.068223 -2.437476 0.072237 13 6 0 -0.981245 0.823575 1.417452 14 1 0 -0.061141 1.301984 1.717141 15 1 0 -1.732140 1.138320 2.134563 16 6 0 -0.873414 -0.732417 1.465054 17 1 0 0.101363 -1.054456 1.796157 18 1 0 -1.579905 -1.101595 2.200297 19 6 0 1.462747 -1.112560 -0.190769 20 6 0 1.399504 1.172235 -0.226554 21 8 0 1.952692 0.051045 0.397373 22 8 0 1.874213 -2.194353 0.089781 23 8 0 1.740326 2.280881 0.045646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2032756 0.9060129 0.6902126 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.4027378356 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603150597 A.U. after 17 cycles Convg = 0.4627D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000584616 -0.000004483 0.006461990 2 6 -0.001730605 0.000364713 -0.004661625 3 6 -0.003403505 -0.002466897 -0.002801810 4 6 0.005100834 -0.000045259 0.003019028 5 1 -0.000298816 0.000607609 0.000101827 6 1 -0.000002193 0.000452137 -0.000155797 7 6 -0.010870554 -0.000296016 0.001977953 8 1 0.001924134 -0.000814505 0.000984130 9 6 0.007060061 0.001972060 -0.002734913 10 1 0.000417718 -0.000995805 -0.001310453 11 1 -0.000523376 0.000652594 0.000165496 12 1 -0.000189610 0.000572476 -0.000525312 13 6 -0.000114650 0.000277506 -0.000132299 14 1 -0.000418289 -0.000421876 -0.000050799 15 1 -0.000160332 0.000085672 0.000018382 16 6 0.000197548 0.001134421 -0.001255716 17 1 0.000023723 -0.000412027 -0.000321070 18 1 0.000148980 0.000246301 0.000090078 19 6 0.000292604 -0.001754654 0.000492379 20 6 0.001627593 0.001853634 -0.000973347 21 8 0.000350900 -0.000972659 0.000921807 22 8 -0.000190304 0.000552053 0.000087606 23 8 0.000173524 -0.000586995 0.000602465 ------------------------------------------------------------------- Cartesian Forces: Max 0.010870554 RMS 0.002214854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007128193 RMS 0.000923006 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04156 0.00093 0.00175 0.00627 0.00805 Eigenvalues --- 0.01087 0.01261 0.01367 0.01691 0.01795 Eigenvalues --- 0.01941 0.02053 0.02522 0.02581 0.03168 Eigenvalues --- 0.03276 0.03562 0.03856 0.04023 0.04063 Eigenvalues --- 0.04645 0.04790 0.06130 0.06468 0.06499 Eigenvalues --- 0.07315 0.07556 0.07765 0.08658 0.09007 Eigenvalues --- 0.09612 0.11536 0.12042 0.12172 0.12778 Eigenvalues --- 0.13887 0.16360 0.18832 0.19298 0.22121 Eigenvalues --- 0.22515 0.23335 0.23569 0.24156 0.24595 Eigenvalues --- 0.25087 0.25938 0.27151 0.29172 0.29288 Eigenvalues --- 0.29760 0.30318 0.30503 0.30845 0.31815 Eigenvalues --- 0.32784 0.35381 0.35489 0.37358 0.44063 Eigenvalues --- 0.55653 0.85602 0.86969 Eigenvectors required to have negative eigenvalues: R9 R4 R19 R16 R10 1 -0.44156 -0.41411 -0.24903 -0.23704 -0.21663 R5 D66 D60 D81 D54 1 -0.18710 -0.15014 0.14592 0.13726 -0.12805 RFO step: Lambda0=5.140221575D-07 Lambda=-8.88569569D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02109022 RMS(Int)= 0.00025677 Iteration 2 RMS(Cart)= 0.00023713 RMS(Int)= 0.00009316 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60371 -0.00514 0.00000 -0.01799 -0.01800 2.58571 R2 2.63825 0.00233 0.00000 0.00362 0.00355 2.64179 R3 2.02788 -0.00005 0.00000 0.00008 0.00008 2.02796 R4 4.18749 0.00057 0.00000 0.06892 0.06891 4.25640 R5 4.66283 0.00067 0.00000 0.06173 0.06168 4.72452 R6 2.03029 0.00018 0.00000 -0.00172 -0.00169 2.02860 R7 2.87210 -0.00005 0.00000 -0.00123 -0.00113 2.87097 R8 2.59835 -0.00496 0.00000 -0.01588 -0.01594 2.58241 R9 4.34542 -0.00048 0.00000 -0.05477 -0.05490 4.29052 R10 4.76600 0.00009 0.00000 -0.02667 -0.02666 4.73934 R11 2.03071 -0.00017 0.00000 -0.00125 -0.00113 2.02958 R12 2.86614 -0.00013 0.00000 0.00310 0.00313 2.86928 R13 2.02797 -0.00002 0.00000 0.00002 0.00002 2.02799 R14 2.01287 -0.00183 0.00000 -0.00470 -0.00465 2.00821 R15 2.57817 0.00713 0.00000 0.01887 0.01878 2.59694 R16 4.87454 0.00015 0.00000 0.08382 0.08385 4.95840 R17 2.80163 0.00030 0.00000 -0.00086 -0.00090 2.80073 R18 2.00480 0.00120 0.00000 0.00612 0.00619 2.01099 R19 5.04857 -0.00069 0.00000 -0.04721 -0.04725 5.00131 R20 2.79293 0.00094 0.00000 0.00494 0.00498 2.79791 R21 2.03992 -0.00027 0.00000 -0.00127 -0.00127 2.03865 R22 2.05029 0.00005 0.00000 -0.00021 -0.00021 2.05008 R23 2.94882 -0.00033 0.00000 -0.00302 -0.00284 2.94598 R24 2.03839 -0.00025 0.00000 0.00077 0.00077 2.03915 R25 2.04929 0.00015 0.00000 0.00059 0.00059 2.04988 R26 2.63204 0.00150 0.00000 0.00451 0.00447 2.63651 R27 2.25051 0.00022 0.00000 0.00053 0.00053 2.25104 R28 2.64046 0.00133 0.00000 -0.00230 -0.00229 2.63817 R29 2.25135 0.00013 0.00000 -0.00028 -0.00028 2.25107 A1 2.06964 0.00127 0.00000 0.00645 0.00649 2.07614 A2 2.09680 -0.00082 0.00000 -0.00071 -0.00080 2.09600 A3 2.08429 -0.00027 0.00000 -0.00153 -0.00164 2.08265 A4 1.65617 -0.00041 0.00000 -0.01385 -0.01373 1.64243 A5 1.49408 0.00024 0.00000 -0.00238 -0.00249 1.49159 A6 2.09571 0.00074 0.00000 0.00208 0.00187 2.09758 A7 2.08460 -0.00125 0.00000 0.00177 0.00161 2.08621 A8 1.74201 0.00084 0.00000 -0.01302 -0.01313 1.72888 A9 1.41861 -0.00009 0.00000 0.01056 0.01058 1.42919 A10 2.18028 0.00036 0.00000 -0.02158 -0.02159 2.15869 A11 2.02092 0.00045 0.00000 0.00232 0.00258 2.02350 A12 1.64185 -0.00011 0.00000 0.00045 0.00047 1.64233 A13 1.51304 0.00001 0.00000 -0.00938 -0.00937 1.50366 A14 2.09381 0.00093 0.00000 0.00131 0.00117 2.09498 A15 2.09014 -0.00103 0.00000 0.00028 0.00022 2.09036 A16 1.70608 0.00064 0.00000 0.00865 0.00862 1.71470 A17 1.41903 -0.00012 0.00000 0.00655 0.00660 1.42562 A18 2.12587 0.00095 0.00000 0.01479 0.01471 2.14058 A19 2.03081 -0.00006 0.00000 -0.00589 -0.00574 2.02506 A20 2.07665 0.00047 0.00000 0.00170 0.00173 2.07839 A21 2.08390 -0.00007 0.00000 -0.00141 -0.00146 2.08244 A22 2.09365 -0.00025 0.00000 0.00181 0.00177 2.09542 A23 1.88925 -0.00104 0.00000 -0.01293 -0.01312 1.87613 A24 1.65404 0.00112 0.00000 0.01826 0.01845 1.67249 A25 2.21312 0.00042 0.00000 -0.00242 -0.00239 2.21073 A26 1.32269 0.00033 0.00000 0.00022 0.00016 1.32284 A27 2.08601 0.00022 0.00000 0.00603 0.00596 2.09197 A28 2.31517 -0.00099 0.00000 -0.02153 -0.02173 2.29344 A29 1.88900 -0.00087 0.00000 -0.00518 -0.00513 1.88386 A30 1.48946 0.00132 0.00000 0.02961 0.02972 1.51918 A31 1.86199 -0.00038 0.00000 0.00986 0.00971 1.87170 A32 1.68551 0.00063 0.00000 0.00169 0.00182 1.68732 A33 2.21711 -0.00006 0.00000 -0.00601 -0.00601 2.21110 A34 2.27076 -0.00034 0.00000 0.01417 0.01397 2.28473 A35 1.88562 -0.00020 0.00000 0.00042 0.00029 1.88590 A36 1.29075 0.00014 0.00000 0.01548 0.01550 1.30624 A37 2.09517 0.00018 0.00000 -0.00492 -0.00511 2.09006 A38 1.55486 0.00049 0.00000 -0.00965 -0.00956 1.54530 A39 1.94407 -0.00030 0.00000 -0.00033 -0.00028 1.94379 A40 1.85051 0.00002 0.00000 0.00085 0.00084 1.85135 A41 1.96171 0.00046 0.00000 0.00193 0.00185 1.96355 A42 1.85235 0.00023 0.00000 0.00221 0.00219 1.85454 A43 1.95471 0.00012 0.00000 -0.00448 -0.00447 1.95024 A44 1.89329 -0.00056 0.00000 0.00018 0.00022 1.89351 A45 1.96466 0.00023 0.00000 0.00109 0.00108 1.96574 A46 1.95262 -0.00036 0.00000 -0.00660 -0.00663 1.94599 A47 1.84467 0.00023 0.00000 0.00311 0.00313 1.84780 A48 1.94928 0.00015 0.00000 -0.00036 -0.00035 1.94893 A49 1.89138 -0.00036 0.00000 0.00199 0.00196 1.89334 A50 1.85353 0.00011 0.00000 0.00134 0.00135 1.85488 A51 1.85791 0.00011 0.00000 0.00423 0.00413 1.86205 A52 2.28644 0.00002 0.00000 0.00098 0.00103 2.28747 A53 2.13870 -0.00013 0.00000 -0.00529 -0.00524 2.13346 A54 1.86239 -0.00052 0.00000 -0.00063 -0.00064 1.86175 A55 2.28928 0.00076 0.00000 -0.00006 -0.00011 2.28917 A56 2.13107 -0.00022 0.00000 0.00112 0.00107 2.13214 A57 1.92042 0.00156 0.00000 0.00337 0.00332 1.92374 D1 -1.18681 -0.00078 0.00000 0.00464 0.00469 -1.18212 D2 -1.60314 -0.00048 0.00000 0.00826 0.00834 -1.59479 D3 -2.95190 -0.00037 0.00000 -0.00226 -0.00217 -2.95407 D4 0.63115 -0.00033 0.00000 -0.01856 -0.01856 0.61259 D5 1.68240 -0.00008 0.00000 0.02168 0.02170 1.70410 D6 1.26607 0.00021 0.00000 0.02530 0.02535 1.29143 D7 -0.08269 0.00033 0.00000 0.01478 0.01484 -0.06785 D8 -2.78283 0.00037 0.00000 -0.00151 -0.00155 -2.78438 D9 -0.01745 0.00011 0.00000 0.01200 0.01202 -0.00543 D10 2.86782 0.00071 0.00000 0.02133 0.02130 2.88912 D11 -2.88865 -0.00049 0.00000 -0.00504 -0.00498 -2.89363 D12 -0.00338 0.00011 0.00000 0.00429 0.00430 0.00092 D13 1.05159 -0.00068 0.00000 -0.02477 -0.02460 1.02699 D14 2.98859 -0.00140 0.00000 -0.02610 -0.02601 2.96257 D15 -1.06069 0.00055 0.00000 -0.02044 -0.02044 -1.08113 D16 0.87631 -0.00018 0.00000 -0.02177 -0.02186 0.85445 D17 -0.58523 0.00045 0.00000 0.00933 0.00933 -0.57590 D18 -2.79712 0.00035 0.00000 0.01434 0.01433 -2.78279 D19 1.47623 0.00028 0.00000 0.01425 0.01425 1.49048 D20 1.18380 0.00011 0.00000 -0.01450 -0.01442 1.16938 D21 -1.02808 0.00002 0.00000 -0.00949 -0.00942 -1.03750 D22 -3.03792 -0.00005 0.00000 -0.00958 -0.00950 -3.04742 D23 1.27632 -0.00004 0.00000 -0.00977 -0.00982 1.26650 D24 -0.93556 -0.00014 0.00000 -0.00476 -0.00482 -0.94039 D25 -2.94540 -0.00021 0.00000 -0.00485 -0.00490 -2.95031 D26 2.97951 0.00039 0.00000 -0.00624 -0.00622 2.97329 D27 0.76763 0.00029 0.00000 -0.00123 -0.00122 0.76641 D28 -1.24221 0.00022 0.00000 -0.00132 -0.00130 -1.24351 D29 1.15975 0.00066 0.00000 0.01558 0.01555 1.17530 D30 -1.72406 0.00002 0.00000 0.00667 0.00668 -1.71738 D31 1.57462 0.00097 0.00000 0.01681 0.01670 1.59132 D32 -1.30918 0.00034 0.00000 0.00791 0.00783 -1.30135 D33 2.93574 0.00067 0.00000 0.01859 0.01854 2.95428 D34 0.05193 0.00003 0.00000 0.00968 0.00968 0.06161 D35 -0.60878 0.00017 0.00000 0.00517 0.00517 -0.60361 D36 2.79060 -0.00046 0.00000 -0.00374 -0.00370 2.78690 D37 -0.97120 0.00061 0.00000 -0.02139 -0.02151 -0.99271 D38 -2.91018 0.00068 0.00000 -0.02481 -0.02485 -2.93503 D39 1.13692 -0.00037 0.00000 -0.01960 -0.01975 1.11718 D40 -0.80206 -0.00029 0.00000 -0.02302 -0.02309 -0.82515 D41 2.79207 -0.00018 0.00000 -0.01952 -0.01955 2.77252 D42 -1.48361 -0.00005 0.00000 -0.01659 -0.01661 -1.50022 D43 0.58218 -0.00046 0.00000 -0.01478 -0.01480 0.56739 D44 1.06023 -0.00020 0.00000 -0.02531 -0.02535 1.03488 D45 3.06773 -0.00007 0.00000 -0.02238 -0.02242 3.04532 D46 -1.14966 -0.00048 0.00000 -0.02057 -0.02060 -1.17026 D47 0.94138 -0.00009 0.00000 -0.01798 -0.01788 0.92349 D48 2.94888 0.00004 0.00000 -0.01505 -0.01495 2.93393 D49 -1.26851 -0.00037 0.00000 -0.01324 -0.01313 -1.28165 D50 -0.73834 -0.00042 0.00000 -0.03092 -0.03092 -0.76926 D51 1.26916 -0.00029 0.00000 -0.02799 -0.02798 1.24118 D52 -2.94823 -0.00071 0.00000 -0.02618 -0.02617 -2.97440 D53 -0.04307 -0.00014 0.00000 0.02410 0.02418 -0.01889 D54 -1.82755 0.00017 0.00000 0.00367 0.00387 -1.82367 D55 -0.07302 0.00002 0.00000 0.03555 0.03586 -0.03716 D56 1.75289 0.00034 0.00000 0.03012 0.03026 1.78315 D57 1.78947 -0.00009 0.00000 0.01286 0.01277 1.80224 D58 0.00499 0.00023 0.00000 -0.00757 -0.00753 -0.00254 D59 1.75952 0.00008 0.00000 0.02431 0.02446 1.78397 D60 -2.69776 0.00039 0.00000 0.01888 0.01886 -2.67890 D61 -0.05698 -0.00011 0.00000 0.03766 0.03730 -0.01969 D62 -1.84146 0.00021 0.00000 0.01722 0.01699 -1.82447 D63 -0.08694 0.00006 0.00000 0.04910 0.04898 -0.03796 D64 1.73897 0.00037 0.00000 0.04368 0.04338 1.78235 D65 -1.81601 -0.00064 0.00000 0.01083 0.01074 -1.80526 D66 2.68270 -0.00032 0.00000 -0.00961 -0.00956 2.67314 D67 -1.84596 -0.00047 0.00000 0.02227 0.02243 -1.82353 D68 -0.02005 -0.00016 0.00000 0.01685 0.01683 -0.00322 D69 -1.84447 0.00063 0.00000 -0.01364 -0.01348 -1.85795 D70 1.28012 0.00045 0.00000 -0.01879 -0.01864 1.26148 D71 2.81002 -0.00065 0.00000 -0.02583 -0.02583 2.78419 D72 -0.34857 -0.00083 0.00000 -0.03098 -0.03099 -0.37957 D73 0.09274 -0.00023 0.00000 -0.02163 -0.02164 0.07111 D74 -3.06585 -0.00042 0.00000 -0.02678 -0.02680 -3.09265 D75 -2.23793 0.00051 0.00000 -0.00868 -0.00865 -2.24658 D76 0.88666 0.00033 0.00000 -0.01383 -0.01382 0.87285 D77 1.85974 0.00028 0.00000 0.00514 0.00504 1.86478 D78 -1.24943 -0.00043 0.00000 -0.01012 -0.01016 -1.25959 D79 -0.05952 0.00049 0.00000 -0.00626 -0.00622 -0.06574 D80 3.11450 -0.00022 0.00000 -0.02151 -0.02142 3.09307 D81 -2.79847 0.00070 0.00000 0.01847 0.01841 -2.78006 D82 0.37554 -0.00002 0.00000 0.00321 0.00321 0.37875 D83 2.24870 0.00027 0.00000 0.00516 0.00498 2.25368 D84 -0.86047 -0.00044 0.00000 -0.01010 -0.01022 -0.87070 D85 -0.00270 0.00016 0.00000 0.00691 0.00696 0.00426 D86 2.21097 -0.00002 0.00000 -0.00143 -0.00140 2.20957 D87 -2.03646 -0.00002 0.00000 0.00121 0.00124 -2.03522 D88 -2.20686 0.00009 0.00000 0.00942 0.00946 -2.19740 D89 0.00681 -0.00009 0.00000 0.00108 0.00109 0.00791 D90 2.04257 -0.00009 0.00000 0.00372 0.00374 2.04630 D91 2.03773 0.00010 0.00000 0.00919 0.00922 2.04694 D92 -2.03179 -0.00008 0.00000 0.00086 0.00085 -2.03094 D93 0.00396 -0.00008 0.00000 0.00350 0.00350 0.00746 D94 -0.13211 0.00035 0.00000 0.01706 0.01721 -0.11489 D95 3.02470 0.00051 0.00000 0.02161 0.02175 3.04645 D96 0.12066 -0.00052 0.00000 -0.00765 -0.00769 0.11297 D97 -3.04974 0.00014 0.00000 0.00589 0.00581 -3.04394 Item Value Threshold Converged? Maximum Force 0.007128 0.000450 NO RMS Force 0.000923 0.000300 NO Maximum Displacement 0.083453 0.001800 NO RMS Displacement 0.021144 0.001200 NO Predicted change in Energy=-4.696388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041008 -0.152219 0.163728 2 6 0 -0.072261 0.070355 1.509046 3 6 0 2.404104 0.073830 0.372724 4 6 0 1.312497 -0.153418 -0.417352 5 1 0 -0.789241 -0.550194 -0.387593 6 1 0 1.438008 -0.551574 -1.405990 7 6 0 0.919010 -1.870622 2.077596 8 1 0 0.074818 -2.415490 1.731488 9 6 0 2.177430 -1.869074 1.525402 10 1 0 2.496801 -2.414782 0.669442 11 1 0 3.391972 -0.092139 -0.014656 12 1 0 -1.009628 -0.093002 2.006069 13 6 0 2.300350 1.034998 1.543532 14 1 0 3.073089 0.850428 2.273350 15 1 0 2.494125 2.022888 1.139257 16 6 0 0.882397 1.035321 2.191396 17 1 0 0.930247 0.858574 3.254821 18 1 0 0.447432 2.021144 2.066315 19 6 0 1.052824 -1.554556 3.519390 20 6 0 3.148067 -1.548089 2.596374 21 8 0 2.402356 -1.282993 3.746428 22 8 0 0.237815 -1.493496 4.385989 23 8 0 4.337409 -1.482717 2.582737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368301 0.000000 3 C 2.383065 2.724633 0.000000 4 C 1.397977 2.382989 1.366553 0.000000 5 H 1.073151 2.120467 3.341398 2.139069 0.000000 6 H 2.138951 3.341428 2.118559 1.073167 2.449035 7 C 2.717846 2.252389 2.982111 3.054241 3.277012 8 H 2.753436 2.500107 3.669949 3.356536 2.952360 9 C 3.060400 2.970313 2.270445 2.732376 3.768306 10 H 3.377256 3.671637 2.507952 2.774430 3.923274 11 H 3.356247 3.788005 1.074008 2.118994 4.222729 12 H 2.121688 1.073487 3.788036 3.356915 2.446878 13 C 2.901373 2.561446 1.518355 2.496648 3.973367 14 H 3.827443 3.329549 2.159404 3.368570 4.894890 15 H 3.420604 3.245838 2.096308 2.924993 4.442129 16 C 2.495921 1.519254 2.558834 2.898905 3.458239 17 H 3.371543 2.161953 3.330850 3.828197 4.267135 18 H 2.916937 2.094327 3.238649 3.412573 3.763350 19 C 3.775021 2.819154 3.791979 4.186711 4.434688 20 C 4.185694 3.764592 2.851091 3.794333 5.040064 21 O 4.437381 3.600160 3.636324 4.449808 5.273842 22 O 4.434551 3.289160 4.822407 5.101258 4.973102 23 O 5.106945 4.796877 3.323351 4.462921 5.997916 6 7 8 9 10 6 H 0.000000 7 C 3.760933 0.000000 8 H 3.895669 1.062700 0.000000 9 C 3.297818 1.374243 2.182205 0.000000 10 H 2.983287 2.183674 2.644606 1.064172 0.000000 11 H 2.442307 3.695412 4.410271 2.646581 2.581471 12 H 4.224140 2.623870 2.577861 3.680056 4.412740 13 C 3.458399 3.261281 4.110254 2.906729 3.564212 14 H 4.263407 3.475988 4.466482 2.959277 3.683235 15 H 3.771143 4.303590 5.089497 3.923872 4.462471 16 C 3.970910 2.908401 3.573765 3.249026 4.101933 17 H 4.895865 2.972288 3.711037 3.462141 4.455686 18 H 4.433624 3.920249 4.464825 4.291768 5.082185 19 C 5.041200 1.482084 2.212305 2.310768 3.308664 20 C 4.465003 2.311245 3.308364 1.480590 2.210966 21 O 5.292669 2.308815 3.280239 2.308038 3.279895 22 O 5.989549 2.436171 2.814785 3.476510 4.445728 23 O 5.018316 3.477225 4.445714 2.435722 2.813766 11 12 13 14 15 11 H 0.000000 12 H 4.843285 0.000000 13 C 2.211341 3.527361 0.000000 14 H 2.495014 4.198818 1.078808 0.000000 15 H 2.571184 4.183854 1.084857 1.730904 0.000000 16 C 3.526444 2.210705 1.558948 2.200008 2.163320 17 H 4.201599 2.495594 2.199277 2.356931 2.876969 18 H 4.179321 2.568319 2.163120 2.882276 2.246863 19 C 4.483276 2.946182 3.487997 3.379058 4.532161 20 C 2.999460 4.444341 2.915380 2.421332 3.911868 21 O 4.067337 4.010806 3.199412 2.677933 4.211248 22 O 5.592690 3.030102 4.327458 4.242169 5.291234 23 O 3.094190 5.554697 3.401242 2.671664 4.215519 16 17 18 19 20 16 C 0.000000 17 H 1.079074 0.000000 18 H 1.084752 1.731250 0.000000 19 C 2.915489 2.430682 3.906860 0.000000 20 C 3.459953 3.338309 4.507085 2.289551 0.000000 21 O 3.178518 2.644824 4.190683 1.395181 1.396061 22 O 3.409785 2.700228 4.216339 1.191201 3.416909 23 O 4.293108 4.188329 5.260766 3.416282 1.191216 21 22 23 21 O 0.000000 22 O 2.266845 0.000000 23 O 2.266826 4.478672 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283683 -0.729571 -0.645131 2 6 0 -1.348287 -1.367861 0.122898 3 6 0 -1.397082 1.356154 0.091543 4 6 0 -2.305402 0.668126 -0.662803 5 1 0 -2.826509 -1.273211 -1.394430 6 1 0 -2.865324 1.175326 -1.424986 7 6 0 0.388199 -0.689803 -1.141265 8 1 0 0.076088 -1.328248 -1.931395 9 6 0 0.383818 0.684424 -1.146236 10 1 0 0.069324 1.316326 -1.942637 11 1 0 -1.283148 2.416138 -0.038635 12 1 0 -1.198186 -2.426020 0.022188 13 6 0 -0.953464 0.798033 1.432105 14 1 0 -0.007406 1.216314 1.738440 15 1 0 -1.685277 1.139326 2.156594 16 6 0 -0.928878 -0.760608 1.450856 17 1 0 0.028005 -1.140075 1.774556 18 1 0 -1.655223 -1.107233 2.178152 19 6 0 1.442758 -1.139493 -0.201979 20 6 0 1.430679 1.150017 -0.208445 21 8 0 1.967256 0.009209 0.391246 22 8 0 1.825119 -2.231730 0.080476 23 8 0 1.804589 2.246877 0.067391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019639 0.9019650 0.6872477 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4814311222 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603559876 A.U. after 14 cycles Convg = 0.3923D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256718 -0.000575578 -0.001132870 2 6 -0.000197184 0.001005443 0.001028739 3 6 0.002231690 0.000567041 0.001263435 4 6 -0.001570156 -0.000169082 -0.001816792 5 1 -0.000061999 0.000093574 -0.000055898 6 1 -0.000059780 0.000027691 -0.000048151 7 6 0.002748276 0.000278196 -0.000039150 8 1 -0.000197564 -0.000476491 0.000055747 9 6 -0.001404837 -0.000977349 -0.000208785 10 1 -0.000336732 0.000360826 0.000589766 11 1 0.000030131 0.000086130 0.000088488 12 1 -0.000442255 0.000100464 0.000030212 13 6 -0.000257361 0.000057446 -0.000071421 14 1 0.000087934 0.000053912 0.000065429 15 1 0.000043682 -0.000073752 -0.000056279 16 6 -0.000015947 0.000052162 0.000082115 17 1 0.000036846 -0.000104845 -0.000095451 18 1 0.000005321 -0.000002431 0.000117674 19 6 0.000059786 -0.000038244 0.000166215 20 6 -0.000177292 -0.000380255 0.000283324 21 8 -0.000201637 0.000120914 -0.000070888 22 8 0.000009459 -0.000118413 -0.000080640 23 8 -0.000073664 0.000112640 -0.000094818 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748276 RMS 0.000645315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002267493 RMS 0.000255216 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04171 -0.00150 0.00277 0.00530 0.00824 Eigenvalues --- 0.01174 0.01282 0.01362 0.01627 0.01783 Eigenvalues --- 0.01902 0.02021 0.02525 0.02583 0.03178 Eigenvalues --- 0.03264 0.03552 0.03846 0.04024 0.04061 Eigenvalues --- 0.04623 0.04840 0.06126 0.06504 0.06523 Eigenvalues --- 0.07316 0.07564 0.07768 0.08713 0.09006 Eigenvalues --- 0.09675 0.11591 0.12116 0.12258 0.12799 Eigenvalues --- 0.13887 0.16374 0.19020 0.19350 0.22141 Eigenvalues --- 0.22593 0.23327 0.23583 0.24193 0.24628 Eigenvalues --- 0.25195 0.26125 0.27191 0.29193 0.29291 Eigenvalues --- 0.29763 0.30376 0.30541 0.30888 0.32189 Eigenvalues --- 0.32925 0.35385 0.35489 0.37372 0.44226 Eigenvalues --- 0.55684 0.85604 0.86977 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R10 1 0.43649 0.42278 0.25119 0.24473 0.21564 R5 D66 D60 D81 D8 1 0.20603 0.14606 -0.14358 -0.13076 -0.12694 RFO step: Lambda0=1.901306541D-06 Lambda=-1.57206168D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07561847 RMS(Int)= 0.00277891 Iteration 2 RMS(Cart)= 0.00292435 RMS(Int)= 0.00107776 Iteration 3 RMS(Cart)= 0.00000517 RMS(Int)= 0.00107775 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58571 0.00132 0.00000 0.01687 0.01651 2.60223 R2 2.64179 -0.00004 0.00000 -0.00166 -0.00225 2.63954 R3 2.02796 0.00004 0.00000 0.00011 0.00011 2.02807 R4 4.25640 0.00041 0.00000 0.09430 0.09332 4.34971 R5 4.72452 0.00027 0.00000 0.03735 0.03723 4.76175 R6 2.02860 0.00006 0.00000 0.00229 0.00381 2.03241 R7 2.87097 0.00007 0.00000 -0.00555 -0.00484 2.86614 R8 2.58241 0.00227 0.00000 0.04728 0.04705 2.62946 R9 4.29052 0.00034 0.00000 -0.07941 -0.08111 4.20941 R10 4.73934 -0.00007 0.00000 -0.01899 -0.01952 4.71982 R11 2.02958 -0.00017 0.00000 -0.00004 0.00168 2.03127 R12 2.86928 0.00001 0.00000 0.00179 0.00226 2.87154 R13 2.02799 0.00003 0.00000 -0.00022 -0.00022 2.02777 R14 2.00821 0.00035 0.00000 0.00814 0.00932 2.01754 R15 2.59694 -0.00118 0.00000 -0.02387 -0.02459 2.57235 R16 4.95840 0.00050 0.00000 0.13605 0.13604 5.09443 R17 2.80073 0.00003 0.00000 -0.00287 -0.00286 2.79788 R18 2.01099 -0.00056 0.00000 -0.01695 -0.01537 1.99563 R19 5.00131 0.00024 0.00000 -0.06167 -0.06168 4.93964 R20 2.79791 0.00002 0.00000 0.00690 0.00700 2.80491 R21 2.03865 0.00010 0.00000 0.00028 0.00028 2.03894 R22 2.05008 -0.00004 0.00000 -0.00140 -0.00140 2.04869 R23 2.94598 0.00009 0.00000 -0.00150 0.00001 2.94599 R24 2.03915 -0.00008 0.00000 0.00142 0.00142 2.04057 R25 2.04988 -0.00002 0.00000 0.00047 0.00047 2.05036 R26 2.63651 -0.00040 0.00000 0.00339 0.00319 2.63970 R27 2.25104 -0.00007 0.00000 -0.00084 -0.00084 2.25020 R28 2.63817 -0.00016 0.00000 -0.00429 -0.00440 2.63377 R29 2.25107 -0.00007 0.00000 -0.00145 -0.00145 2.24962 A1 2.07614 -0.00014 0.00000 -0.00049 -0.00093 2.07520 A2 2.09600 0.00009 0.00000 0.00342 0.00331 2.09931 A3 2.08265 0.00004 0.00000 0.00487 0.00470 2.08735 A4 1.64243 0.00011 0.00000 0.00101 0.00036 1.64279 A5 1.49159 -0.00003 0.00000 0.03604 0.03610 1.52769 A6 2.09758 -0.00019 0.00000 -0.00483 -0.00589 2.09168 A7 2.08621 0.00026 0.00000 -0.00183 -0.00189 2.08432 A8 1.72888 -0.00023 0.00000 -0.02910 -0.02923 1.69965 A9 1.42919 0.00005 0.00000 -0.00097 -0.00029 1.42890 A10 2.15869 -0.00017 0.00000 -0.03820 -0.03971 2.11897 A11 2.02350 -0.00005 0.00000 0.00644 0.00787 2.03137 A12 1.64233 0.00006 0.00000 0.00269 0.00210 1.64443 A13 1.50366 0.00003 0.00000 -0.03534 -0.03478 1.46889 A14 2.09498 -0.00009 0.00000 -0.00722 -0.00804 2.08694 A15 2.09036 0.00011 0.00000 -0.00131 -0.00135 2.08900 A16 1.71470 -0.00013 0.00000 0.00978 0.00933 1.72403 A17 1.42562 0.00012 0.00000 0.03627 0.03670 1.46232 A18 2.14058 -0.00025 0.00000 0.01810 0.01558 2.15616 A19 2.02506 0.00001 0.00000 0.00091 0.00186 2.02693 A20 2.07839 -0.00042 0.00000 -0.00275 -0.00305 2.07534 A21 2.08244 0.00011 0.00000 0.00514 0.00500 2.08743 A22 2.09542 0.00027 0.00000 -0.00272 -0.00245 2.09297 A23 1.87613 0.00020 0.00000 0.00484 0.00161 1.87773 A24 1.67249 -0.00003 0.00000 0.04383 0.04552 1.71801 A25 2.21073 -0.00005 0.00000 -0.00556 -0.00397 2.20676 A26 1.32284 -0.00007 0.00000 -0.04706 -0.04600 1.27684 A27 2.09197 -0.00018 0.00000 -0.00910 -0.01013 2.08184 A28 2.29344 0.00017 0.00000 -0.00847 -0.01380 2.27964 A29 1.88386 0.00020 0.00000 0.00792 0.00752 1.89138 A30 1.51918 -0.00013 0.00000 0.07443 0.07546 1.59464 A31 1.87170 0.00014 0.00000 0.00728 0.00427 1.87597 A32 1.68732 -0.00003 0.00000 -0.01603 -0.01464 1.67268 A33 2.21110 0.00005 0.00000 -0.00802 -0.00654 2.20456 A34 2.28473 0.00009 0.00000 0.01394 0.00900 2.29372 A35 1.88590 -0.00010 0.00000 -0.00095 -0.00123 1.88467 A36 1.30624 -0.00001 0.00000 0.05652 0.05736 1.36361 A37 2.09006 0.00004 0.00000 -0.00438 -0.00562 2.08444 A38 1.54530 -0.00003 0.00000 -0.05072 -0.04926 1.49604 A39 1.94379 -0.00002 0.00000 0.00219 0.00275 1.94654 A40 1.85135 -0.00004 0.00000 0.00350 0.00380 1.85515 A41 1.96355 0.00006 0.00000 0.00519 0.00371 1.96727 A42 1.85454 0.00000 0.00000 -0.00195 -0.00220 1.85235 A43 1.95024 -0.00012 0.00000 -0.01394 -0.01407 1.93617 A44 1.89351 0.00013 0.00000 0.00575 0.00678 1.90029 A45 1.96574 0.00006 0.00000 0.00400 0.00250 1.96824 A46 1.94599 -0.00002 0.00000 -0.01213 -0.01165 1.93434 A47 1.84780 -0.00001 0.00000 0.00174 0.00219 1.84999 A48 1.94893 -0.00013 0.00000 0.00047 0.00049 1.94942 A49 1.89334 0.00010 0.00000 0.00099 0.00187 1.89521 A50 1.85488 0.00001 0.00000 0.00554 0.00529 1.86016 A51 1.86205 0.00003 0.00000 -0.00189 -0.00214 1.85990 A52 2.28747 -0.00010 0.00000 0.00431 0.00443 2.29190 A53 2.13346 0.00007 0.00000 -0.00226 -0.00217 2.13129 A54 1.86175 0.00015 0.00000 -0.00078 -0.00093 1.86082 A55 2.28917 -0.00015 0.00000 -0.00490 -0.00480 2.28437 A56 2.13214 0.00000 0.00000 0.00560 0.00564 2.13778 A57 1.92374 -0.00030 0.00000 -0.00237 -0.00256 1.92118 D1 -1.18212 0.00016 0.00000 0.01737 0.01801 -1.16411 D2 -1.59479 0.00015 0.00000 0.00653 0.00837 -1.58642 D3 -2.95407 0.00007 0.00000 -0.01538 -0.01408 -2.96815 D4 0.61259 0.00001 0.00000 -0.01635 -0.01618 0.59640 D5 1.70410 0.00013 0.00000 0.05248 0.05220 1.75630 D6 1.29143 0.00012 0.00000 0.04165 0.04256 1.33399 D7 -0.06785 0.00004 0.00000 0.01974 0.02011 -0.04774 D8 -2.78438 -0.00002 0.00000 0.01876 0.01801 -2.76637 D9 -0.00543 0.00007 0.00000 0.04858 0.04818 0.04275 D10 2.88912 -0.00006 0.00000 0.04671 0.04556 2.93468 D11 -2.89363 0.00009 0.00000 0.01395 0.01443 -2.87921 D12 0.00092 -0.00003 0.00000 0.01207 0.01181 0.01272 D13 1.02699 0.00022 0.00000 -0.10289 -0.10238 0.92460 D14 2.96257 0.00047 0.00000 -0.07679 -0.07609 2.88648 D15 -1.08113 -0.00003 0.00000 -0.09605 -0.09558 -1.17671 D16 0.85445 0.00021 0.00000 -0.06995 -0.06929 0.78516 D17 -0.57590 -0.00017 0.00000 -0.05593 -0.05602 -0.63192 D18 -2.78279 -0.00003 0.00000 -0.04993 -0.04930 -2.83208 D19 1.49048 -0.00002 0.00000 -0.05144 -0.05098 1.43950 D20 1.16938 -0.00011 0.00000 -0.07277 -0.07351 1.09587 D21 -1.03750 0.00003 0.00000 -0.06678 -0.06679 -1.10429 D22 -3.04742 0.00004 0.00000 -0.06828 -0.06848 -3.11589 D23 1.26650 -0.00012 0.00000 -0.03552 -0.03715 1.22935 D24 -0.94039 0.00002 0.00000 -0.02952 -0.03043 -0.97082 D25 -2.95031 0.00003 0.00000 -0.03103 -0.03211 -2.98242 D26 2.97329 -0.00019 0.00000 -0.05429 -0.05489 2.91840 D27 0.76641 -0.00005 0.00000 -0.04830 -0.04817 0.71824 D28 -1.24351 -0.00004 0.00000 -0.04980 -0.04986 -1.29337 D29 1.17530 -0.00018 0.00000 0.00487 0.00388 1.17918 D30 -1.71738 -0.00003 0.00000 0.00563 0.00543 -1.71194 D31 1.59132 -0.00032 0.00000 -0.00985 -0.01218 1.57914 D32 -1.30135 -0.00017 0.00000 -0.00909 -0.01063 -1.31198 D33 2.95428 -0.00014 0.00000 0.01261 0.01146 2.96574 D34 0.06161 0.00000 0.00000 0.01337 0.01302 0.07462 D35 -0.60361 -0.00008 0.00000 -0.00791 -0.00801 -0.61162 D36 2.78690 0.00007 0.00000 -0.00715 -0.00646 2.78044 D37 -0.99271 -0.00022 0.00000 -0.10170 -0.10254 -1.09525 D38 -2.93503 -0.00014 0.00000 -0.09641 -0.09671 -3.03174 D39 1.11718 -0.00012 0.00000 -0.10081 -0.10184 1.01533 D40 -0.82515 -0.00004 0.00000 -0.09552 -0.09601 -0.92116 D41 2.77252 0.00002 0.00000 -0.07282 -0.07342 2.69911 D42 -1.50022 -0.00003 0.00000 -0.07205 -0.07247 -1.57269 D43 0.56739 0.00014 0.00000 -0.05999 -0.05970 0.50768 D44 1.03488 0.00000 0.00000 -0.08157 -0.08120 0.95368 D45 3.04532 -0.00004 0.00000 -0.08080 -0.08025 2.96507 D46 -1.17026 0.00013 0.00000 -0.06874 -0.06749 -1.23774 D47 0.92349 0.00008 0.00000 -0.03564 -0.03492 0.88857 D48 2.93393 0.00004 0.00000 -0.03487 -0.03397 2.89996 D49 -1.28165 0.00021 0.00000 -0.02282 -0.02121 -1.30285 D50 -0.76926 0.00006 0.00000 -0.09440 -0.09450 -0.86377 D51 1.24118 0.00002 0.00000 -0.09363 -0.09355 1.14762 D52 -2.97440 0.00019 0.00000 -0.08158 -0.08079 -3.05519 D53 -0.01889 0.00009 0.00000 0.11893 0.11929 0.10040 D54 -1.82367 0.00005 0.00000 0.07248 0.07362 -1.75006 D55 -0.03716 0.00017 0.00000 0.16948 0.17091 0.13375 D56 1.78315 0.00008 0.00000 0.10351 0.10409 1.88724 D57 1.80224 0.00006 0.00000 0.08173 0.08106 1.88330 D58 -0.00254 0.00001 0.00000 0.03528 0.03538 0.03284 D59 1.78397 0.00013 0.00000 0.13228 0.13268 1.91665 D60 -2.67890 0.00005 0.00000 0.06632 0.06585 -2.61305 D61 -0.01969 0.00006 0.00000 0.17457 0.17285 0.15317 D62 -1.82447 0.00001 0.00000 0.12812 0.12718 -1.69730 D63 -0.03796 0.00014 0.00000 0.22512 0.22447 0.18652 D64 1.78235 0.00005 0.00000 0.15915 0.15765 1.94000 D65 -1.80526 -0.00003 0.00000 0.06469 0.06420 -1.74106 D66 2.67314 -0.00008 0.00000 0.01824 0.01853 2.69167 D67 -1.82353 0.00005 0.00000 0.11524 0.11582 -1.70771 D68 -0.00322 -0.00004 0.00000 0.04927 0.04900 0.04578 D69 -1.85795 -0.00014 0.00000 -0.07254 -0.07116 -1.92911 D70 1.26148 -0.00012 0.00000 -0.06429 -0.06327 1.19821 D71 2.78419 0.00007 0.00000 -0.06368 -0.06322 2.72097 D72 -0.37957 0.00008 0.00000 -0.05543 -0.05532 -0.43489 D73 0.07111 0.00011 0.00000 -0.04869 -0.04925 0.02186 D74 -3.09265 0.00013 0.00000 -0.04044 -0.04135 -3.13401 D75 -2.24658 -0.00006 0.00000 -0.07067 -0.06941 -2.31599 D76 0.87285 -0.00004 0.00000 -0.06242 -0.06151 0.81133 D77 1.86478 0.00008 0.00000 -0.03154 -0.03324 1.83155 D78 -1.25959 0.00014 0.00000 -0.02692 -0.02814 -1.28773 D79 -0.06574 -0.00004 0.00000 -0.03288 -0.03185 -0.09759 D80 3.09307 0.00002 0.00000 -0.02826 -0.02676 3.06631 D81 -2.78006 -0.00002 0.00000 -0.00315 -0.00345 -2.78351 D82 0.37875 0.00004 0.00000 0.00147 0.00165 0.38040 D83 2.25368 0.00001 0.00000 -0.03937 -0.04195 2.21173 D84 -0.87070 0.00007 0.00000 -0.03475 -0.03685 -0.90755 D85 0.00426 -0.00004 0.00000 0.08157 0.08161 0.08587 D86 2.20957 -0.00012 0.00000 0.06881 0.06833 2.27790 D87 -2.03522 -0.00012 0.00000 0.07645 0.07624 -1.95899 D88 -2.19740 0.00004 0.00000 0.08570 0.08624 -2.11116 D89 0.00791 -0.00004 0.00000 0.07294 0.07297 0.08088 D90 2.04630 -0.00004 0.00000 0.08058 0.08087 2.12717 D91 2.04694 0.00003 0.00000 0.09258 0.09288 2.13982 D92 -2.03094 -0.00005 0.00000 0.07982 0.07961 -1.95133 D93 0.00746 -0.00005 0.00000 0.08746 0.08751 0.09497 D94 -0.11489 -0.00011 0.00000 0.02830 0.02920 -0.08569 D95 3.04645 -0.00012 0.00000 0.02084 0.02210 3.06855 D96 0.11297 0.00010 0.00000 0.00116 -0.00021 0.11276 D97 -3.04394 0.00004 0.00000 -0.00307 -0.00489 -3.04883 Item Value Threshold Converged? Maximum Force 0.002267 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.305226 0.001800 NO RMS Displacement 0.076177 0.001200 NO Predicted change in Energy=-7.280152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038188 -0.164003 0.121232 2 6 0 -0.123853 0.083082 1.466197 3 6 0 2.408206 0.066421 0.431265 4 6 0 1.326730 -0.147762 -0.417659 5 1 0 -0.773466 -0.561390 -0.457629 6 1 0 1.491067 -0.521939 -1.409837 7 6 0 0.948701 -1.845958 2.119325 8 1 0 0.081725 -2.400932 1.836131 9 6 0 2.161881 -1.871031 1.502467 10 1 0 2.412356 -2.422670 0.637495 11 1 0 3.407873 -0.079111 0.063986 12 1 0 -1.080577 -0.081443 1.929142 13 6 0 2.260586 1.006743 1.615764 14 1 0 2.956453 0.763393 2.403610 15 1 0 2.541420 1.991318 1.259316 16 6 0 0.800911 1.064745 2.160109 17 1 0 0.768728 0.931213 3.231161 18 1 0 0.395625 2.050859 1.958737 19 6 0 1.157259 -1.506346 3.545251 20 6 0 3.202839 -1.610016 2.527847 21 8 0 2.530337 -1.310598 3.711306 22 8 0 0.386946 -1.383368 4.444915 23 8 0 4.390693 -1.608035 2.449365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377040 0.000000 3 C 2.401291 2.735449 0.000000 4 C 1.396785 2.388806 1.391451 0.000000 5 H 1.073210 2.130363 3.362635 2.140913 0.000000 6 H 2.140829 3.353444 2.139385 1.073048 2.456902 7 C 2.765933 2.301769 2.938859 3.076209 3.355096 8 H 2.818976 2.519809 3.670693 3.421458 3.062123 9 C 3.054805 3.007400 2.227525 2.711829 3.764758 10 H 3.317345 3.660313 2.497622 2.732606 3.848781 11 H 3.371240 3.803366 1.074899 2.137253 4.241259 12 H 2.127673 1.075504 3.799619 3.362588 2.453842 13 C 2.922897 2.561459 1.519551 2.517892 3.995432 14 H 3.819108 3.290874 2.162519 3.383158 4.884059 15 H 3.493825 3.284485 2.099677 2.977143 4.522465 16 C 2.499717 1.516695 2.562996 2.896817 3.460568 17 H 3.377106 2.152005 3.357852 3.845704 4.267716 18 H 2.899966 2.093944 3.212733 3.368702 3.745590 19 C 3.844231 2.913760 3.706126 4.192746 4.543532 20 C 4.230575 3.880794 2.799560 3.786023 5.081701 21 O 4.518199 3.745342 3.559461 4.455245 5.371820 22 O 4.505854 3.359189 4.721945 5.104365 5.104620 23 O 5.142931 4.920124 3.287367 4.442982 6.017859 6 7 8 9 10 6 H 0.000000 7 C 3.808172 0.000000 8 H 4.006640 1.067634 0.000000 9 C 3.278957 1.361231 2.172366 0.000000 10 H 2.941618 2.161181 2.620885 1.056040 0.000000 11 H 2.458129 3.659740 4.426580 2.613943 2.610026 12 H 4.237473 2.695859 2.596079 3.728031 4.398895 13 C 3.476103 3.180019 4.050709 2.881695 3.569442 14 H 4.282734 3.304633 4.312661 2.895443 3.683232 15 H 3.813670 4.242765 5.067018 3.888562 4.459440 16 C 3.967165 2.914737 3.554307 3.302047 4.132453 17 H 4.916532 2.996873 3.677128 3.575169 4.547213 18 H 4.377965 3.939145 4.464528 4.325399 5.081865 19 C 5.062942 1.480573 2.208653 2.305478 3.296963 20 C 4.429382 2.302976 3.293231 1.484293 2.204246 21 O 5.284711 2.307073 3.271209 2.308422 3.270923 22 O 6.019906 2.436786 2.816798 3.470765 4.436089 23 O 4.947815 3.465956 4.424020 2.435854 2.803627 11 12 13 14 15 11 H 0.000000 12 H 4.860556 0.000000 13 C 2.214354 3.527850 0.000000 14 H 2.527337 4.151684 1.078958 0.000000 15 H 2.542879 4.226567 1.084117 1.729006 0.000000 16 C 3.535306 2.215195 1.558951 2.190084 2.167796 17 H 4.244625 2.478034 2.200194 2.345026 2.855597 18 H 4.147348 2.593600 2.164692 2.900573 2.257691 19 C 4.384229 3.106456 3.354977 3.113223 4.401710 20 C 2.907975 4.587225 2.926971 2.389395 3.875081 21 O 3.948363 4.210182 3.135942 2.488590 4.112788 22 O 5.479016 3.190259 4.150572 3.921463 5.116473 23 O 2.998929 5.704027 3.474091 2.771787 4.217982 16 17 18 19 20 16 C 0.000000 17 H 1.079823 0.000000 18 H 1.085002 1.735476 0.000000 19 C 2.942127 2.488233 3.968731 0.000000 20 C 3.613701 3.588508 4.648262 2.286975 0.000000 21 O 3.322556 2.891284 4.350619 1.396867 1.393730 22 O 3.374160 2.641257 4.239702 1.190756 3.414055 23 O 4.484859 4.491950 5.439558 3.415612 1.190446 21 22 23 21 O 0.000000 22 O 2.266628 0.000000 23 O 2.267573 4.479139 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378255 0.436430 -0.723378 2 6 0 1.550416 1.275296 -0.011179 3 6 0 1.205827 -1.427167 0.235068 4 6 0 2.224033 -0.944524 -0.581295 5 1 0 2.984561 0.822866 -1.520146 6 1 0 2.722663 -1.606460 -1.262941 7 6 0 -0.345844 0.646234 -1.154256 8 1 0 -0.014669 1.228703 -1.985457 9 6 0 -0.427555 -0.711448 -1.099728 10 1 0 -0.148646 -1.385889 -1.862983 11 1 0 0.971705 -2.476229 0.227042 12 1 0 1.544066 2.329282 -0.225145 13 6 0 0.826337 -0.666299 1.494474 14 1 0 -0.194974 -0.861609 1.782450 15 1 0 1.445255 -1.066325 2.289603 16 6 0 1.087823 0.865836 1.373998 17 1 0 0.226960 1.442756 1.677474 18 1 0 1.893599 1.133343 2.049568 19 6 0 -1.354449 1.211847 -0.229652 20 6 0 -1.538922 -1.067187 -0.182428 21 8 0 -1.993506 0.126706 0.374759 22 8 0 -1.635710 2.338684 0.033087 23 8 0 -2.004039 -2.124710 0.104753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2068743 0.8913561 0.6804022 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.8527982193 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.602583661 A.U. after 17 cycles Convg = 0.5840D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001366575 0.002556633 0.006689867 2 6 0.001379112 -0.003782629 -0.006635538 3 6 -0.013875431 -0.003207980 -0.010863251 4 6 0.011842012 0.002950196 0.010822518 5 1 0.000235892 -0.000324312 0.000325647 6 1 0.000434657 -0.000182545 0.000283547 7 6 -0.017419849 -0.002365639 0.004331528 8 1 0.001895405 0.002966112 0.000248407 9 6 0.009510560 0.003358970 -0.000215720 10 1 0.001836883 -0.003539871 -0.004678057 11 1 -0.000498314 -0.000083277 0.000565310 12 1 0.001459525 -0.000088628 -0.000197854 13 6 0.000690488 -0.000583073 0.000968520 14 1 0.000055190 0.000691117 -0.000729741 15 1 -0.000831522 0.000419835 -0.000197275 16 6 -0.000454615 0.000018933 -0.000229128 17 1 0.000248705 0.000157593 -0.000087293 18 1 -0.000041777 0.000193743 0.000347599 19 6 0.000583951 -0.000359688 -0.000984437 20 6 0.000387068 0.000747176 -0.000970248 21 8 0.000826072 0.000571958 0.000109842 22 8 -0.000527776 0.000151172 0.000742804 23 8 0.000897188 -0.000265796 0.000352953 ------------------------------------------------------------------- Cartesian Forces: Max 0.017419849 RMS 0.004159146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015597582 RMS 0.001668656 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 19 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04052 -0.00610 0.00078 0.00303 0.00765 Eigenvalues --- 0.01166 0.01189 0.01364 0.01633 0.01774 Eigenvalues --- 0.01935 0.02029 0.02539 0.02592 0.03190 Eigenvalues --- 0.03273 0.03610 0.03851 0.04024 0.04070 Eigenvalues --- 0.04674 0.04837 0.06144 0.06542 0.06611 Eigenvalues --- 0.07349 0.07569 0.07768 0.08866 0.09038 Eigenvalues --- 0.09792 0.11679 0.12134 0.12408 0.12819 Eigenvalues --- 0.13886 0.16385 0.19134 0.19818 0.22168 Eigenvalues --- 0.22692 0.23293 0.23596 0.24194 0.24664 Eigenvalues --- 0.25257 0.26645 0.27555 0.29231 0.29296 Eigenvalues --- 0.29769 0.30398 0.30582 0.30964 0.32438 Eigenvalues --- 0.34499 0.35423 0.35523 0.37384 0.44428 Eigenvalues --- 0.55758 0.85606 0.87003 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R10 1 0.43796 0.42090 0.25393 0.25047 0.20948 R5 D60 D66 D8 D81 1 0.20486 -0.14372 0.14202 -0.12755 -0.12654 RFO step: Lambda0=3.456866757D-06 Lambda=-6.34985962D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.02648915 RMS(Int)= 0.00058837 Iteration 2 RMS(Cart)= 0.00062227 RMS(Int)= 0.00016111 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00016111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60223 -0.00672 0.00000 -0.01015 -0.01016 2.59207 R2 2.63954 0.00152 0.00000 0.00135 0.00150 2.64104 R3 2.02807 -0.00023 0.00000 -0.00094 -0.00094 2.02713 R4 4.34971 -0.00120 0.00000 0.11701 0.11685 4.46656 R5 4.76175 -0.00089 0.00000 0.06813 0.06815 4.82990 R6 2.03241 0.00028 0.00000 0.00112 0.00102 2.03342 R7 2.86614 -0.00063 0.00000 -0.00090 -0.00083 2.86531 R8 2.62946 -0.01560 0.00000 -0.06068 -0.06052 2.56895 R9 4.20941 -0.00057 0.00000 -0.10445 -0.10455 4.10486 R10 4.71982 0.00158 0.00000 -0.06441 -0.06424 4.65558 R11 2.03127 0.00021 0.00000 -0.00003 -0.00012 2.03115 R12 2.87154 0.00063 0.00000 0.01241 0.01239 2.88393 R13 2.02777 -0.00013 0.00000 0.00009 0.00009 2.02786 R14 2.01754 -0.00331 0.00000 -0.01579 -0.01592 2.00161 R15 2.57235 0.00891 0.00000 0.03073 0.03056 2.60291 R16 5.09443 -0.00205 0.00000 0.15285 0.15293 5.24737 R17 2.79788 -0.00040 0.00000 -0.01119 -0.01130 2.78658 R18 1.99563 0.00443 0.00000 0.02076 0.02062 2.01624 R19 4.93964 -0.00101 0.00000 -0.12493 -0.12492 4.81472 R20 2.80491 0.00005 0.00000 0.00620 0.00634 2.81125 R21 2.03894 -0.00065 0.00000 -0.00340 -0.00340 2.03554 R22 2.04869 0.00023 0.00000 0.00075 0.00075 2.04943 R23 2.94599 -0.00064 0.00000 -0.00025 -0.00018 2.94581 R24 2.04057 -0.00011 0.00000 0.00033 0.00033 2.04090 R25 2.05036 0.00013 0.00000 0.00063 0.00063 2.05098 R26 2.63970 0.00223 0.00000 0.00682 0.00672 2.64642 R27 2.25020 0.00092 0.00000 0.00161 0.00161 2.25181 R28 2.63377 0.00128 0.00000 -0.01033 -0.01029 2.62348 R29 2.24962 0.00087 0.00000 0.00199 0.00199 2.25160 A1 2.07520 0.00106 0.00000 0.00470 0.00474 2.07995 A2 2.09931 -0.00063 0.00000 0.00015 -0.00006 2.09926 A3 2.08735 -0.00034 0.00000 0.00074 0.00055 2.08790 A4 1.64279 -0.00070 0.00000 -0.01725 -0.01735 1.62545 A5 1.52769 0.00044 0.00000 -0.01100 -0.01114 1.51655 A6 2.09168 0.00149 0.00000 -0.00097 -0.00098 2.09070 A7 2.08432 -0.00199 0.00000 0.00363 0.00314 2.08746 A8 1.69965 0.00168 0.00000 -0.02527 -0.02517 1.67448 A9 1.42890 -0.00042 0.00000 0.03059 0.03059 1.45949 A10 2.11897 0.00099 0.00000 -0.03517 -0.03508 2.08389 A11 2.03137 0.00034 0.00000 0.00411 0.00443 2.03580 A12 1.64443 0.00019 0.00000 0.02373 0.02377 1.66820 A13 1.46889 0.00008 0.00000 0.01570 0.01548 1.48436 A14 2.08694 0.00097 0.00000 0.00260 0.00250 2.08944 A15 2.08900 -0.00074 0.00000 0.00506 0.00464 2.09364 A16 1.72403 0.00082 0.00000 0.01133 0.01116 1.73519 A17 1.46232 -0.00074 0.00000 -0.01941 -0.01937 1.44295 A18 2.15616 0.00168 0.00000 0.02170 0.02160 2.17775 A19 2.02693 -0.00050 0.00000 -0.01520 -0.01491 2.01202 A20 2.07534 0.00224 0.00000 0.00437 0.00462 2.07996 A21 2.08743 -0.00045 0.00000 0.00178 0.00150 2.08893 A22 2.09297 -0.00162 0.00000 -0.00007 -0.00036 2.09261 A23 1.87773 -0.00154 0.00000 -0.02707 -0.02718 1.85055 A24 1.71801 0.00060 0.00000 0.01853 0.01862 1.73663 A25 2.20676 0.00034 0.00000 0.00191 0.00131 2.20807 A26 1.27684 0.00034 0.00000 -0.00827 -0.00866 1.26818 A27 2.08184 0.00074 0.00000 0.01525 0.01529 2.09713 A28 2.27964 -0.00129 0.00000 -0.04218 -0.04202 2.23762 A29 1.89138 -0.00098 0.00000 -0.00257 -0.00255 1.88883 A30 1.59464 0.00116 0.00000 0.02884 0.02881 1.62345 A31 1.87597 -0.00089 0.00000 0.01432 0.01427 1.89024 A32 1.67268 0.00063 0.00000 0.00779 0.00813 1.68081 A33 2.20456 0.00011 0.00000 -0.00363 -0.00403 2.20053 A34 2.29372 -0.00073 0.00000 0.02621 0.02635 2.32007 A35 1.88467 -0.00012 0.00000 -0.00665 -0.00687 1.87780 A36 1.36361 0.00006 0.00000 0.00732 0.00715 1.37076 A37 2.08444 0.00016 0.00000 -0.00685 -0.00695 2.07748 A38 1.49604 0.00049 0.00000 -0.00316 -0.00306 1.49298 A39 1.94654 0.00008 0.00000 0.00626 0.00622 1.95276 A40 1.85515 -0.00008 0.00000 -0.00321 -0.00321 1.85194 A41 1.96727 0.00021 0.00000 -0.00161 -0.00158 1.96569 A42 1.85235 0.00005 0.00000 -0.00445 -0.00443 1.84792 A43 1.93617 0.00051 0.00000 0.00310 0.00312 1.93929 A44 1.90029 -0.00084 0.00000 -0.00077 -0.00084 1.89945 A45 1.96824 -0.00065 0.00000 -0.00369 -0.00354 1.96470 A46 1.93434 0.00021 0.00000 -0.00114 -0.00118 1.93317 A47 1.84999 0.00042 0.00000 0.00383 0.00378 1.85377 A48 1.94942 0.00076 0.00000 0.00133 0.00130 1.95072 A49 1.89521 -0.00055 0.00000 0.00190 0.00184 1.89705 A50 1.86016 -0.00021 0.00000 -0.00192 -0.00190 1.85827 A51 1.85990 -0.00020 0.00000 0.00459 0.00416 1.86406 A52 2.29190 0.00021 0.00000 0.00370 0.00392 2.29582 A53 2.13129 -0.00001 0.00000 -0.00830 -0.00808 2.12321 A54 1.86082 -0.00064 0.00000 0.00445 0.00414 1.86496 A55 2.28437 0.00071 0.00000 -0.00702 -0.00723 2.27714 A56 2.13778 -0.00006 0.00000 0.00178 0.00155 2.13934 A57 1.92118 0.00198 0.00000 0.00532 0.00491 1.92608 D1 -1.16411 -0.00120 0.00000 0.01862 0.01856 -1.14555 D2 -1.58642 -0.00081 0.00000 0.02791 0.02776 -1.55866 D3 -2.96815 -0.00035 0.00000 -0.00131 -0.00137 -2.96952 D4 0.59640 -0.00002 0.00000 -0.02024 -0.02030 0.57611 D5 1.75630 -0.00081 0.00000 0.04733 0.04734 1.80364 D6 1.33399 -0.00041 0.00000 0.05662 0.05654 1.39053 D7 -0.04774 0.00005 0.00000 0.02741 0.02741 -0.02033 D8 -2.76637 0.00037 0.00000 0.00848 0.00848 -2.75789 D9 0.04275 0.00006 0.00000 0.00827 0.00823 0.05098 D10 2.93468 0.00055 0.00000 0.03539 0.03546 2.97014 D11 -2.87921 -0.00029 0.00000 -0.02017 -0.02028 -2.89948 D12 0.01272 0.00020 0.00000 0.00695 0.00696 0.01968 D13 0.92460 -0.00184 0.00000 -0.01555 -0.01530 0.90930 D14 2.88648 -0.00311 0.00000 -0.01873 -0.01879 2.86768 D15 -1.17671 0.00005 0.00000 -0.01190 -0.01194 -1.18865 D16 0.78516 -0.00122 0.00000 -0.01509 -0.01543 0.76973 D17 -0.63192 0.00114 0.00000 0.03225 0.03224 -0.59968 D18 -2.83208 0.00047 0.00000 0.03425 0.03418 -2.79790 D19 1.43950 0.00038 0.00000 0.03495 0.03490 1.47440 D20 1.09587 0.00088 0.00000 -0.00206 -0.00217 1.09370 D21 -1.10429 0.00021 0.00000 -0.00006 -0.00023 -1.10452 D22 -3.11589 0.00012 0.00000 0.00064 0.00049 -3.11540 D23 1.22935 0.00091 0.00000 -0.00738 -0.00707 1.22228 D24 -0.97082 0.00024 0.00000 -0.00538 -0.00513 -0.97595 D25 -2.98242 0.00015 0.00000 -0.00468 -0.00441 -2.98683 D26 2.91840 0.00116 0.00000 0.01515 0.01517 2.93357 D27 0.71824 0.00048 0.00000 0.01715 0.01711 0.73534 D28 -1.29337 0.00040 0.00000 0.01785 0.01783 -1.27554 D29 1.17918 0.00095 0.00000 0.02571 0.02582 1.20500 D30 -1.71194 0.00028 0.00000 -0.00177 -0.00175 -1.71369 D31 1.57914 0.00186 0.00000 0.03417 0.03433 1.61347 D32 -1.31198 0.00120 0.00000 0.00669 0.00676 -1.30522 D33 2.96574 0.00085 0.00000 0.02029 0.02042 2.98616 D34 0.07462 0.00018 0.00000 -0.00719 -0.00714 0.06748 D35 -0.61162 0.00003 0.00000 -0.00282 -0.00284 -0.61446 D36 2.78044 -0.00063 0.00000 -0.03030 -0.03040 2.75004 D37 -1.09525 0.00079 0.00000 -0.01012 -0.01027 -1.10552 D38 -3.03174 0.00089 0.00000 -0.00922 -0.00939 -3.04113 D39 1.01533 0.00021 0.00000 0.00242 0.00242 1.01775 D40 -0.92116 0.00031 0.00000 0.00333 0.00329 -0.91786 D41 2.69911 0.00063 0.00000 0.01854 0.01866 2.71777 D42 -1.57269 0.00069 0.00000 0.01459 0.01470 -1.55799 D43 0.50768 -0.00028 0.00000 0.01067 0.01074 0.51842 D44 0.95368 0.00010 0.00000 -0.01763 -0.01766 0.93602 D45 2.96507 0.00016 0.00000 -0.02157 -0.02162 2.94345 D46 -1.23774 -0.00080 0.00000 -0.02549 -0.02558 -1.26333 D47 0.88857 -0.00014 0.00000 -0.02407 -0.02426 0.86431 D48 2.89996 -0.00008 0.00000 -0.02802 -0.02822 2.87174 D49 -1.30285 -0.00104 0.00000 -0.03194 -0.03218 -1.33503 D50 -0.86377 0.00020 0.00000 0.00030 0.00035 -0.86341 D51 1.14762 0.00026 0.00000 -0.00365 -0.00361 1.14402 D52 -3.05519 -0.00071 0.00000 -0.00757 -0.00757 -3.06276 D53 0.10040 -0.00063 0.00000 0.00347 0.00336 0.10377 D54 -1.75006 0.00001 0.00000 -0.02268 -0.02253 -1.77258 D55 0.13375 -0.00054 0.00000 0.01328 0.01358 0.14733 D56 1.88724 -0.00033 0.00000 0.01535 0.01547 1.90271 D57 1.88330 -0.00062 0.00000 -0.04065 -0.04078 1.84252 D58 0.03284 0.00002 0.00000 -0.06679 -0.06667 -0.03383 D59 1.91665 -0.00052 0.00000 -0.03084 -0.03056 1.88609 D60 -2.61305 -0.00031 0.00000 -0.02877 -0.02867 -2.64172 D61 0.15317 -0.00036 0.00000 0.00794 0.00751 0.16068 D62 -1.69730 0.00028 0.00000 -0.01820 -0.01838 -1.71567 D63 0.18652 -0.00026 0.00000 0.01775 0.01773 0.20424 D64 1.94000 -0.00005 0.00000 0.01982 0.01962 1.95962 D65 -1.74106 -0.00023 0.00000 -0.00477 -0.00497 -1.74603 D66 2.69167 0.00041 0.00000 -0.03091 -0.03086 2.66081 D67 -1.70771 -0.00014 0.00000 0.00504 0.00525 -1.70246 D68 0.04578 0.00007 0.00000 0.00711 0.00714 0.05291 D69 -1.92911 0.00142 0.00000 -0.01251 -0.01222 -1.94133 D70 1.19821 0.00105 0.00000 -0.01294 -0.01275 1.18547 D71 2.72097 -0.00003 0.00000 -0.00608 -0.00595 2.71502 D72 -0.43489 -0.00040 0.00000 -0.00652 -0.00648 -0.44137 D73 0.02186 -0.00030 0.00000 -0.03513 -0.03499 -0.01313 D74 -3.13401 -0.00067 0.00000 -0.03557 -0.03552 3.11366 D75 -2.31599 0.00092 0.00000 -0.00132 -0.00134 -2.31733 D76 0.81133 0.00055 0.00000 -0.00176 -0.00186 0.80947 D77 1.83155 -0.00050 0.00000 0.03989 0.03987 1.87141 D78 -1.28773 -0.00053 0.00000 0.08128 0.08119 -1.20655 D79 -0.09759 0.00024 0.00000 0.02301 0.02301 -0.07459 D80 3.06631 0.00021 0.00000 0.06439 0.06432 3.13064 D81 -2.78351 -0.00006 0.00000 0.05689 0.05687 -2.72664 D82 0.38040 -0.00008 0.00000 0.09827 0.09819 0.47859 D83 2.21173 -0.00039 0.00000 0.04857 0.04869 2.26042 D84 -0.90755 -0.00041 0.00000 0.08995 0.09001 -0.81754 D85 0.08587 0.00030 0.00000 -0.01927 -0.01930 0.06657 D86 2.27790 0.00067 0.00000 -0.02264 -0.02262 2.25528 D87 -1.95899 0.00052 0.00000 -0.02304 -0.02305 -1.98203 D88 -2.11116 -0.00037 0.00000 -0.02881 -0.02886 -2.14002 D89 0.08088 0.00000 0.00000 -0.03219 -0.03219 0.04869 D90 2.12717 -0.00015 0.00000 -0.03259 -0.03261 2.09456 D91 2.13982 -0.00023 0.00000 -0.02473 -0.02477 2.11505 D92 -1.95133 0.00015 0.00000 -0.02811 -0.02810 -1.97943 D93 0.09497 -0.00001 0.00000 -0.02851 -0.02852 0.06645 D94 -0.08569 0.00034 0.00000 0.04990 0.05004 -0.03565 D95 3.06855 0.00066 0.00000 0.05018 0.05040 3.11895 D96 0.11276 -0.00027 0.00000 -0.04554 -0.04552 0.06724 D97 -3.04883 -0.00023 0.00000 -0.08277 -0.08296 -3.13179 Item Value Threshold Converged? Maximum Force 0.015598 0.000450 NO RMS Force 0.001669 0.000300 NO Maximum Displacement 0.158058 0.001800 NO RMS Displacement 0.026478 0.001200 NO Predicted change in Energy=-1.715110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039496 -0.154654 0.115722 2 6 0 -0.149676 0.115345 1.447177 3 6 0 2.387319 0.028112 0.444031 4 6 0 1.338844 -0.167736 -0.398814 5 1 0 -0.771223 -0.524070 -0.481750 6 1 0 1.512839 -0.530131 -1.393766 7 6 0 0.950317 -1.859703 2.136978 8 1 0 0.085270 -2.398031 1.847468 9 6 0 2.169018 -1.860285 1.495102 10 1 0 2.422354 -2.428371 0.628222 11 1 0 3.390959 -0.121578 0.089666 12 1 0 -1.120620 -0.026634 1.888734 13 6 0 2.248638 0.987493 1.622743 14 1 0 2.938795 0.751932 2.415506 15 1 0 2.543598 1.963345 1.252769 16 6 0 0.786934 1.072934 2.157681 17 1 0 0.742757 0.928861 3.227114 18 1 0 0.403895 2.070064 1.965428 19 6 0 1.176770 -1.529239 3.556110 20 6 0 3.216433 -1.599447 2.518814 21 8 0 2.557323 -1.357319 3.716432 22 8 0 0.419852 -1.393321 4.466346 23 8 0 4.400737 -1.524394 2.411787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371662 0.000000 3 C 2.377701 2.729516 0.000000 4 C 1.397578 2.388202 1.359427 0.000000 5 H 1.072710 2.125072 3.337419 2.141550 0.000000 6 H 2.142492 3.354333 2.110414 1.073095 2.459420 7 C 2.796831 2.363604 2.914600 3.073100 3.406663 8 H 2.834393 2.555874 3.627015 3.404622 3.109754 9 C 3.057242 3.046597 2.172199 2.672233 3.786612 10 H 3.333236 3.708979 2.463629 2.709109 3.880379 11 H 3.351728 3.799351 1.074838 2.109957 4.220460 12 H 2.122694 1.076041 3.794180 3.361808 2.447185 13 C 2.907907 2.558003 1.526109 2.499795 3.979106 14 H 3.810097 3.298720 2.171349 3.365416 4.877141 15 H 3.471213 3.272098 2.103237 2.953076 4.492642 16 C 2.497045 1.516256 2.566998 2.894742 3.456136 17 H 3.368878 2.150912 3.355814 3.834736 4.261317 18 H 2.916088 2.096652 3.227722 3.386963 3.754879 19 C 3.875454 2.985249 3.684536 4.185855 4.594492 20 C 4.237358 3.926781 2.764255 3.753357 5.105019 21 O 4.555324 3.827023 3.557659 4.453656 5.422017 22 O 4.539482 3.422838 4.697916 5.100626 5.163131 23 O 5.115518 4.932086 3.214995 4.372092 6.010189 6 7 8 9 10 6 H 0.000000 7 C 3.814491 0.000000 8 H 4.004073 1.059207 0.000000 9 C 3.247374 1.377402 2.180674 0.000000 10 H 2.918727 2.183260 2.636180 1.066951 0.000000 11 H 2.427926 3.628952 4.381745 2.547840 2.559205 12 H 4.238327 2.776787 2.660714 3.786679 4.462051 13 C 3.455996 3.171215 4.023983 2.851749 3.561935 14 H 4.264690 3.294277 4.288069 2.874609 3.684484 15 H 3.779422 4.235099 5.041691 3.849568 4.437559 16 C 3.963525 2.937257 3.554738 3.309522 4.156078 17 H 4.906548 3.001261 3.661137 3.579584 4.565775 18 H 4.390325 3.971281 4.480995 4.334109 5.108642 19 C 5.060872 1.474593 2.205817 2.311255 3.306425 20 C 4.399312 2.312750 3.300397 1.487649 2.211790 21 O 5.281033 2.308579 3.269122 2.310425 3.271454 22 O 6.023340 2.434104 2.824873 3.479357 4.451128 23 O 4.879625 3.477550 4.439026 2.435919 2.812877 11 12 13 14 15 11 H 0.000000 12 H 4.857984 0.000000 13 C 2.210263 3.528613 0.000000 14 H 2.525273 4.166834 1.077162 0.000000 15 H 2.533324 4.217934 1.084513 1.725010 0.000000 16 C 3.533340 2.218141 1.558858 2.190894 2.167387 17 H 4.237921 2.485238 2.201164 2.347891 2.865523 18 H 4.152630 2.593486 2.166211 2.892362 2.257787 19 C 4.347456 3.211848 3.349738 3.099911 4.401333 20 C 2.848739 4.656261 2.903761 2.369966 3.840451 21 O 3.921152 4.317230 3.158634 2.507363 4.134808 22 O 5.440600 3.299238 4.135071 3.892702 5.109264 23 O 2.894786 5.744759 3.400543 2.705355 4.117840 16 17 18 19 20 16 C 0.000000 17 H 1.079997 0.000000 18 H 1.085333 1.734653 0.000000 19 C 2.979744 2.517709 4.010309 0.000000 20 C 3.629669 3.607368 4.656384 2.289353 0.000000 21 O 3.386755 2.959511 4.410241 1.400424 1.388287 22 O 3.398102 2.651885 4.271988 1.191607 3.414122 23 O 4.457606 4.479290 5.393895 3.421032 1.191497 21 22 23 21 O 0.000000 22 O 2.265491 0.000000 23 O 2.264550 4.481722 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394187 0.419812 -0.709549 2 6 0 1.603091 1.280659 0.007784 3 6 0 1.178832 -1.408583 0.203328 4 6 0 2.192572 -0.957248 -0.581956 5 1 0 3.032949 0.792508 -1.486588 6 1 0 2.692320 -1.631734 -1.250427 7 6 0 -0.355516 0.660208 -1.160773 8 1 0 -0.005528 1.236197 -1.977880 9 6 0 -0.418798 -0.714131 -1.094272 10 1 0 -0.149656 -1.393884 -1.871370 11 1 0 0.923892 -2.452726 0.196451 12 1 0 1.638161 2.336236 -0.198105 13 6 0 0.809738 -0.655988 1.478623 14 1 0 -0.211334 -0.836707 1.770219 15 1 0 1.422765 -1.080035 2.266373 16 6 0 1.103470 0.871748 1.379718 17 1 0 0.247183 1.463682 1.667434 18 1 0 1.897120 1.119258 2.077433 19 6 0 -1.370644 1.213371 -0.245377 20 6 0 -1.537544 -1.068958 -0.180157 21 8 0 -2.029790 0.122544 0.334974 22 8 0 -1.652753 2.336359 0.036122 23 8 0 -1.952983 -2.133670 0.156684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2089611 0.8910311 0.6788363 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.8927903157 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.602000496 A.U. after 14 cycles Convg = 0.4794D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001788859 0.003318929 0.004162216 2 6 0.001794331 -0.003343919 -0.005185777 3 6 0.012898971 0.005265656 0.008881185 4 6 -0.010088502 0.000318883 -0.008259176 5 1 0.000189123 -0.001492713 0.000419560 6 1 -0.000679616 -0.001600483 0.000281790 7 6 0.003433937 0.000618615 -0.003545309 8 1 -0.003436284 0.000070269 -0.001016558 9 6 -0.003720549 -0.005466273 0.002416292 10 1 -0.000667391 0.001086412 0.001979220 11 1 0.000010464 0.000285704 0.000393245 12 1 0.002166762 -0.000452826 0.000100479 13 6 -0.001106480 0.000380918 -0.001108308 14 1 0.000529936 -0.000343648 -0.000086876 15 1 -0.000981601 -0.000032935 -0.000521181 16 6 -0.000060934 -0.000657132 0.000896553 17 1 0.000273938 -0.000141688 0.000063433 18 1 -0.000215511 -0.000070556 0.000079330 19 6 0.000069286 -0.000050701 0.001100198 20 6 0.001310989 0.004199020 -0.002002332 21 8 0.000107488 0.001804343 0.000182387 22 8 -0.000033986 -0.000465437 -0.000014436 23 8 -0.000005511 -0.003230438 0.000784065 ------------------------------------------------------------------- Cartesian Forces: Max 0.012898971 RMS 0.003102312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011994810 RMS 0.001181447 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04037 -0.00158 0.00087 0.00450 0.00728 Eigenvalues --- 0.01120 0.01192 0.01364 0.01647 0.01783 Eigenvalues --- 0.01965 0.02043 0.02540 0.02607 0.03199 Eigenvalues --- 0.03280 0.03607 0.03857 0.04028 0.04066 Eigenvalues --- 0.04671 0.04835 0.06155 0.06530 0.06644 Eigenvalues --- 0.07347 0.07569 0.07772 0.08867 0.09039 Eigenvalues --- 0.09803 0.11739 0.12238 0.12512 0.12818 Eigenvalues --- 0.13891 0.16380 0.19136 0.19966 0.22154 Eigenvalues --- 0.22766 0.23264 0.23654 0.24200 0.24679 Eigenvalues --- 0.25284 0.26743 0.27941 0.29279 0.29297 Eigenvalues --- 0.29770 0.30409 0.30600 0.30997 0.32432 Eigenvalues --- 0.35193 0.35452 0.35961 0.37392 0.44496 Eigenvalues --- 0.55771 0.85609 0.87005 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 -0.43252 -0.42709 -0.26546 -0.24139 -0.21185 R10 D60 D66 D8 D81 1 -0.20227 0.14553 -0.13956 0.12670 0.12266 RFO step: Lambda0=8.002970186D-06 Lambda=-2.84437313D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.02781553 RMS(Int)= 0.00056176 Iteration 2 RMS(Cart)= 0.00061134 RMS(Int)= 0.00018312 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00018312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59207 -0.00457 0.00000 0.00437 0.00430 2.59636 R2 2.64104 -0.00098 0.00000 0.00092 0.00085 2.64189 R3 2.02713 0.00014 0.00000 0.00016 0.00016 2.02729 R4 4.46656 -0.00016 0.00000 -0.11743 -0.11733 4.34923 R5 4.82990 -0.00061 0.00000 -0.05411 -0.05426 4.77564 R6 2.03342 -0.00140 0.00000 -0.00157 -0.00168 2.03174 R7 2.86531 0.00064 0.00000 0.00211 0.00225 2.86756 R8 2.56895 0.01199 0.00000 -0.01005 -0.01005 2.55890 R9 4.10486 0.00117 0.00000 0.11345 0.11338 4.21824 R10 4.65558 0.00068 0.00000 0.08406 0.08399 4.73957 R11 2.03115 -0.00031 0.00000 0.00114 0.00107 2.03222 R12 2.88393 -0.00184 0.00000 -0.00515 -0.00513 2.87880 R13 2.02786 0.00017 0.00000 0.00022 0.00022 2.02808 R14 2.00161 0.00294 0.00000 0.00101 0.00105 2.00266 R15 2.60291 -0.00268 0.00000 0.00323 0.00313 2.60604 R16 5.24737 -0.00108 0.00000 -0.15456 -0.15446 5.09291 R17 2.78658 0.00134 0.00000 0.00885 0.00874 2.79532 R18 2.01624 -0.00248 0.00000 -0.00185 -0.00184 2.01440 R19 4.81472 0.00086 0.00000 0.12778 0.12785 4.94257 R20 2.81125 0.00040 0.00000 -0.01004 -0.00992 2.80133 R21 2.03554 0.00035 0.00000 0.00004 0.00004 2.03558 R22 2.04943 -0.00012 0.00000 0.00031 0.00031 2.04974 R23 2.94581 0.00002 0.00000 -0.00116 -0.00095 2.94487 R24 2.04090 0.00007 0.00000 -0.00070 -0.00070 2.04020 R25 2.05098 0.00000 0.00000 -0.00057 -0.00057 2.05041 R26 2.64642 0.00024 0.00000 -0.00643 -0.00653 2.63989 R27 2.25181 -0.00004 0.00000 -0.00030 -0.00030 2.25151 R28 2.62348 0.00015 0.00000 0.00884 0.00889 2.63237 R29 2.25160 -0.00028 0.00000 -0.00046 -0.00046 2.25115 A1 2.07995 0.00077 0.00000 -0.00350 -0.00346 2.07649 A2 2.09926 -0.00059 0.00000 0.00050 0.00030 2.09955 A3 2.08790 -0.00028 0.00000 -0.00161 -0.00179 2.08612 A4 1.62545 0.00103 0.00000 0.01212 0.01222 1.63767 A5 1.51655 0.00009 0.00000 0.00586 0.00603 1.52258 A6 2.09070 -0.00075 0.00000 0.00354 0.00329 2.09399 A7 2.08746 0.00142 0.00000 -0.00902 -0.00946 2.07799 A8 1.67448 -0.00065 0.00000 0.03371 0.03386 1.70834 A9 1.45949 -0.00025 0.00000 -0.02606 -0.02612 1.43337 A10 2.08389 0.00005 0.00000 0.04053 0.04052 2.12441 A11 2.03580 -0.00076 0.00000 -0.00218 -0.00173 2.03407 A12 1.66820 -0.00096 0.00000 -0.02023 -0.02000 1.64820 A13 1.48436 -0.00017 0.00000 -0.00987 -0.00993 1.47443 A14 2.08944 0.00067 0.00000 0.00159 0.00131 2.09075 A15 2.09364 -0.00102 0.00000 0.00742 0.00711 2.10075 A16 1.73519 0.00050 0.00000 -0.01405 -0.01410 1.72108 A17 1.44295 0.00013 0.00000 0.01371 0.01364 1.45660 A18 2.17775 -0.00015 0.00000 -0.02365 -0.02356 2.15419 A19 2.01202 0.00058 0.00000 0.00021 0.00053 2.01254 A20 2.07996 -0.00173 0.00000 0.00162 0.00183 2.08178 A21 2.08893 0.00007 0.00000 -0.00315 -0.00329 2.08564 A22 2.09261 0.00149 0.00000 -0.00050 -0.00062 2.09199 A23 1.85055 0.00079 0.00000 0.02257 0.02227 1.87282 A24 1.73663 0.00007 0.00000 -0.02822 -0.02793 1.70870 A25 2.20807 0.00027 0.00000 -0.00219 -0.00277 2.20530 A26 1.26818 -0.00037 0.00000 0.02119 0.02084 1.28902 A27 2.09713 0.00039 0.00000 -0.00491 -0.00487 2.09226 A28 2.23762 0.00067 0.00000 0.03753 0.03746 2.27508 A29 1.88883 -0.00060 0.00000 -0.00509 -0.00504 1.88379 A30 1.62345 -0.00021 0.00000 -0.03527 -0.03502 1.58843 A31 1.89024 -0.00016 0.00000 -0.02091 -0.02111 1.86913 A32 1.68081 -0.00087 0.00000 -0.00200 -0.00163 1.67918 A33 2.20053 -0.00008 0.00000 0.00373 0.00344 2.20397 A34 2.32007 -0.00029 0.00000 -0.03281 -0.03286 2.28722 A35 1.87780 0.00118 0.00000 0.00445 0.00416 1.88196 A36 1.37076 0.00028 0.00000 -0.00654 -0.00675 1.36401 A37 2.07748 -0.00091 0.00000 0.01008 0.00999 2.08747 A38 1.49298 -0.00085 0.00000 0.01173 0.01182 1.50480 A39 1.95276 -0.00044 0.00000 -0.00285 -0.00283 1.94993 A40 1.85194 0.00034 0.00000 0.00246 0.00248 1.85442 A41 1.96569 -0.00037 0.00000 -0.00222 -0.00230 1.96339 A42 1.84792 0.00021 0.00000 0.00228 0.00227 1.85019 A43 1.93929 0.00020 0.00000 0.00230 0.00237 1.94167 A44 1.89945 0.00012 0.00000 -0.00167 -0.00170 1.89776 A45 1.96470 0.00073 0.00000 -0.00033 -0.00026 1.96445 A46 1.93317 0.00019 0.00000 0.00518 0.00515 1.93831 A47 1.85377 -0.00064 0.00000 -0.00330 -0.00332 1.85045 A48 1.95072 -0.00071 0.00000 -0.00137 -0.00136 1.94936 A49 1.89705 0.00026 0.00000 0.00013 0.00006 1.89711 A50 1.85827 0.00015 0.00000 -0.00053 -0.00052 1.85775 A51 1.86406 0.00034 0.00000 0.00068 0.00023 1.86429 A52 2.29582 -0.00032 0.00000 -0.00581 -0.00559 2.29023 A53 2.12321 -0.00002 0.00000 0.00507 0.00529 2.12850 A54 1.86496 -0.00030 0.00000 -0.00153 -0.00179 1.86317 A55 2.27714 0.00035 0.00000 0.00717 0.00704 2.28418 A56 2.13934 -0.00001 0.00000 -0.00374 -0.00387 2.13546 A57 1.92608 -0.00063 0.00000 -0.00093 -0.00137 1.92471 D1 -1.14555 0.00018 0.00000 -0.02068 -0.02073 -1.16628 D2 -1.55866 -0.00031 0.00000 -0.02504 -0.02500 -1.58366 D3 -2.96952 -0.00017 0.00000 0.00231 0.00232 -2.96720 D4 0.57611 0.00023 0.00000 0.02417 0.02408 0.60019 D5 1.80364 -0.00040 0.00000 -0.04814 -0.04819 1.75545 D6 1.39053 -0.00090 0.00000 -0.05250 -0.05246 1.33807 D7 -0.02033 -0.00076 0.00000 -0.02515 -0.02514 -0.04547 D8 -2.75789 -0.00036 0.00000 -0.00329 -0.00338 -2.76127 D9 0.05098 -0.00017 0.00000 -0.01988 -0.01992 0.03105 D10 2.97014 -0.00082 0.00000 -0.03023 -0.03025 2.93989 D11 -2.89948 0.00045 0.00000 0.00716 0.00709 -2.89240 D12 0.01968 -0.00020 0.00000 -0.00319 -0.00324 0.01644 D13 0.90930 0.00183 0.00000 0.02061 0.02108 0.93038 D14 2.86768 0.00144 0.00000 0.01114 0.01125 2.87893 D15 -1.18865 0.00031 0.00000 0.02373 0.02380 -1.16486 D16 0.76973 -0.00008 0.00000 0.01426 0.01397 0.78369 D17 -0.59968 -0.00099 0.00000 -0.02619 -0.02613 -0.62581 D18 -2.79790 -0.00076 0.00000 -0.02819 -0.02819 -2.82610 D19 1.47440 -0.00067 0.00000 -0.02831 -0.02830 1.44610 D20 1.09370 0.00008 0.00000 0.00606 0.00600 1.09970 D21 -1.10452 0.00031 0.00000 0.00406 0.00393 -1.10059 D22 -3.11540 0.00039 0.00000 0.00394 0.00382 -3.11158 D23 1.22228 0.00020 0.00000 0.00485 0.00509 1.22736 D24 -0.97595 0.00044 0.00000 0.00285 0.00302 -0.97293 D25 -2.98683 0.00052 0.00000 0.00273 0.00291 -2.98391 D26 2.93357 -0.00058 0.00000 -0.00637 -0.00632 2.92724 D27 0.73534 -0.00035 0.00000 -0.00837 -0.00839 0.72695 D28 -1.27554 -0.00026 0.00000 -0.00849 -0.00849 -1.28403 D29 1.20500 -0.00021 0.00000 -0.01356 -0.01361 1.19139 D30 -1.71369 0.00063 0.00000 -0.00285 -0.00290 -1.71659 D31 1.61347 -0.00059 0.00000 -0.01875 -0.01876 1.59471 D32 -1.30522 0.00025 0.00000 -0.00804 -0.00805 -1.31327 D33 2.98616 -0.00067 0.00000 -0.00896 -0.00903 2.97713 D34 0.06748 0.00017 0.00000 0.00175 0.00168 0.06916 D35 -0.61446 0.00005 0.00000 0.01372 0.01376 -0.60070 D36 2.75004 0.00088 0.00000 0.02443 0.02447 2.77451 D37 -1.10552 0.00106 0.00000 0.02023 0.01990 -1.08561 D38 -3.04113 0.00017 0.00000 0.02133 0.02109 -3.02003 D39 1.01775 -0.00013 0.00000 0.01971 0.01961 1.03735 D40 -0.91786 -0.00102 0.00000 0.02081 0.02080 -0.89707 D41 2.71777 -0.00063 0.00000 -0.01718 -0.01718 2.70059 D42 -1.55799 -0.00040 0.00000 -0.01448 -0.01448 -1.57246 D43 0.51842 -0.00024 0.00000 -0.01620 -0.01626 0.50216 D44 0.93602 0.00051 0.00000 0.01351 0.01344 0.94946 D45 2.94345 0.00073 0.00000 0.01621 0.01614 2.95959 D46 -1.26333 0.00089 0.00000 0.01449 0.01435 -1.24897 D47 0.86431 0.00065 0.00000 0.00957 0.00962 0.87394 D48 2.87174 0.00087 0.00000 0.01227 0.01232 2.88407 D49 -1.33503 0.00104 0.00000 0.01055 0.01054 -1.32449 D50 -0.86341 0.00011 0.00000 0.00478 0.00474 -0.85867 D51 1.14402 0.00033 0.00000 0.00747 0.00744 1.15146 D52 -3.06276 0.00049 0.00000 0.00576 0.00566 -3.05710 D53 0.10377 0.00059 0.00000 -0.02274 -0.02292 0.08085 D54 -1.77258 0.00017 0.00000 0.00660 0.00669 -1.76589 D55 0.14733 0.00023 0.00000 -0.03680 -0.03626 0.11107 D56 1.90271 0.00003 0.00000 -0.03157 -0.03153 1.87118 D57 1.84252 0.00021 0.00000 0.03155 0.03132 1.87384 D58 -0.03383 -0.00021 0.00000 0.06089 0.06093 0.02710 D59 1.88609 -0.00015 0.00000 0.01749 0.01798 1.90407 D60 -2.64172 -0.00035 0.00000 0.02272 0.02271 -2.61901 D61 0.16068 -0.00003 0.00000 -0.03002 -0.03080 0.12988 D62 -1.71567 -0.00046 0.00000 -0.00068 -0.00119 -1.71686 D63 0.20424 -0.00039 0.00000 -0.04408 -0.04414 0.16010 D64 1.95962 -0.00059 0.00000 -0.03885 -0.03941 1.92021 D65 -1.74603 0.00041 0.00000 0.00139 0.00117 -1.74486 D66 2.66081 -0.00001 0.00000 0.03073 0.03078 2.69159 D67 -1.70246 0.00006 0.00000 -0.01267 -0.01217 -1.71464 D68 0.05291 -0.00014 0.00000 -0.00744 -0.00744 0.04547 D69 -1.94133 -0.00036 0.00000 0.02379 0.02393 -1.91739 D70 1.18547 -0.00037 0.00000 0.01903 0.01919 1.20466 D71 2.71502 0.00053 0.00000 0.00823 0.00819 2.72321 D72 -0.44137 0.00052 0.00000 0.00347 0.00345 -0.43792 D73 -0.01313 0.00036 0.00000 0.03529 0.03539 0.02226 D74 3.11366 0.00034 0.00000 0.03053 0.03065 -3.13887 D75 -2.31733 -0.00007 0.00000 0.01261 0.01231 -2.30501 D76 0.80947 -0.00009 0.00000 0.00785 0.00757 0.81704 D77 1.87141 -0.00036 0.00000 -0.04524 -0.04531 1.82610 D78 -1.20655 -0.00116 0.00000 -0.07936 -0.07947 -1.28602 D79 -0.07459 -0.00014 0.00000 -0.02304 -0.02296 -0.09754 D80 3.13064 -0.00095 0.00000 -0.05716 -0.05712 3.07352 D81 -2.72664 -0.00050 0.00000 -0.05593 -0.05597 -2.78261 D82 0.47859 -0.00130 0.00000 -0.09004 -0.09013 0.38846 D83 2.26042 -0.00053 0.00000 -0.05291 -0.05287 2.20755 D84 -0.81754 -0.00133 0.00000 -0.08703 -0.08703 -0.90457 D85 0.06657 -0.00073 0.00000 0.02295 0.02295 0.08952 D86 2.25528 -0.00047 0.00000 0.02852 0.02856 2.28384 D87 -1.98203 -0.00054 0.00000 0.02715 0.02717 -1.95486 D88 -2.14002 -0.00001 0.00000 0.02667 0.02665 -2.11337 D89 0.04869 0.00025 0.00000 0.03224 0.03226 0.08095 D90 2.09456 0.00018 0.00000 0.03087 0.03087 2.12543 D91 2.11505 -0.00045 0.00000 0.02359 0.02355 2.13860 D92 -1.97943 -0.00019 0.00000 0.02916 0.02916 -1.95026 D93 0.06645 -0.00026 0.00000 0.02778 0.02777 0.09422 D94 -0.03565 -0.00042 0.00000 -0.05060 -0.05064 -0.08629 D95 3.11895 -0.00040 0.00000 -0.04631 -0.04633 3.07262 D96 0.06724 0.00028 0.00000 0.04614 0.04620 0.11344 D97 -3.13179 0.00103 0.00000 0.07742 0.07725 -3.05454 Item Value Threshold Converged? Maximum Force 0.011995 0.000450 NO RMS Force 0.001181 0.000300 NO Maximum Displacement 0.122026 0.001800 NO RMS Displacement 0.027765 0.001200 NO Predicted change in Energy=-1.298108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045213 -0.162387 0.132259 2 6 0 -0.121895 0.083091 1.473719 3 6 0 2.391756 0.064171 0.418753 4 6 0 1.336890 -0.151406 -0.402463 5 1 0 -0.765249 -0.554199 -0.451287 6 1 0 1.500440 -0.521148 -1.396611 7 6 0 0.936443 -1.856442 2.117999 8 1 0 0.080098 -2.410597 1.830449 9 6 0 2.168738 -1.876321 1.499245 10 1 0 2.428776 -2.434776 0.629296 11 1 0 3.392594 -0.075001 0.050716 12 1 0 -1.080088 -0.077942 1.934026 13 6 0 2.260758 1.004825 1.609863 14 1 0 2.965340 0.763264 2.388023 15 1 0 2.538032 1.989987 1.250557 16 6 0 0.805670 1.065556 2.164396 17 1 0 0.781178 0.934636 3.235777 18 1 0 0.398775 2.051671 1.966130 19 6 0 1.146689 -1.510400 3.540722 20 6 0 3.198726 -1.605058 2.530290 21 8 0 2.518405 -1.306014 3.708490 22 8 0 0.375596 -1.383374 4.440068 23 8 0 4.387743 -1.588967 2.459076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373936 0.000000 3 C 2.374800 2.726125 0.000000 4 C 1.398027 2.388117 1.354110 0.000000 5 H 1.072796 2.127368 3.332572 2.140938 0.000000 6 H 2.140991 3.351996 2.105372 1.073214 2.455214 7 C 2.758129 2.301514 2.948580 3.069240 3.345568 8 H 2.817714 2.527160 3.668940 3.416045 3.060579 9 C 3.052144 3.014456 2.232198 2.698851 3.763092 10 H 3.330491 3.682204 2.508074 2.733225 3.860832 11 H 3.349515 3.794940 1.075406 2.106450 4.215365 12 H 2.125982 1.075150 3.790772 3.362494 2.452686 13 C 2.907634 2.558352 1.523395 2.497971 3.979399 14 H 3.804267 3.290837 2.166969 3.357870 4.869773 15 H 3.478139 3.280437 2.102870 2.959862 4.503423 16 C 2.493135 1.517448 2.562365 2.889976 3.454446 17 H 3.372970 2.155346 3.359657 3.837330 4.266440 18 H 2.896575 2.094964 3.211932 3.368062 3.740244 19 C 3.827272 2.901900 3.711625 4.175135 4.528352 20 C 4.216219 3.872043 2.810002 3.765711 5.070228 21 O 4.495997 3.727600 3.565925 4.430467 5.352696 22 O 4.489675 3.346228 4.725597 5.088413 5.090621 23 O 5.129013 4.909536 3.298446 4.422973 6.007852 6 7 8 9 10 6 H 0.000000 7 C 3.801787 0.000000 8 H 4.000163 1.059764 0.000000 9 C 3.266359 1.379058 2.181184 0.000000 10 H 2.937359 2.185810 2.638113 1.065975 0.000000 11 H 2.423644 3.671494 4.426634 2.615496 2.613855 12 H 4.236591 2.695053 2.607305 3.738726 4.423699 13 C 3.456235 3.193566 4.058207 2.884737 3.580586 14 H 4.256654 3.324484 4.325379 2.896880 3.688968 15 H 3.793402 4.255885 5.073741 3.891859 4.469500 16 C 3.959938 2.925291 3.566737 3.309837 4.152509 17 H 4.908734 3.010590 3.695544 3.583622 4.567413 18 H 4.375054 3.947848 4.475690 4.333575 5.102572 19 C 5.047873 1.479219 2.207488 2.312165 3.312796 20 C 4.413569 2.313245 3.296136 1.482401 2.212472 21 O 5.264440 2.309813 3.269936 2.308307 3.280789 22 O 6.006291 2.435230 2.820039 3.479482 4.454546 23 O 4.933870 3.478411 4.430130 2.434713 2.810879 11 12 13 14 15 11 H 0.000000 12 H 4.853015 0.000000 13 C 2.208623 3.526857 0.000000 14 H 2.519571 4.156829 1.077183 0.000000 15 H 2.536547 4.223062 1.084677 1.726636 0.000000 16 C 3.529971 2.217373 1.558357 2.192160 2.165814 17 H 4.240693 2.486801 2.199473 2.349174 2.853314 18 H 4.141799 2.592937 2.165593 2.902627 2.256605 19 C 4.391424 3.097087 3.360912 3.131415 4.408333 20 C 2.920094 4.582125 2.922065 2.384043 3.872801 21 O 3.957135 4.195955 3.132188 2.495055 4.111623 22 O 5.484572 3.178587 4.155406 3.940269 5.121394 23 O 3.013737 5.697021 3.460201 2.749777 4.206051 16 17 18 19 20 16 C 0.000000 17 H 1.079628 0.000000 18 H 1.085032 1.733783 0.000000 19 C 2.940429 2.490943 3.965737 0.000000 20 C 3.604550 3.576633 4.640008 2.289277 0.000000 21 O 3.307875 2.874357 4.336208 1.396970 1.392990 22 O 3.370595 2.643480 4.233255 1.191446 3.415620 23 O 4.468174 4.469804 5.423016 3.417684 1.191256 21 22 23 21 O 0.000000 22 O 2.265573 0.000000 23 O 2.266169 4.479277 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362914 0.451698 -0.717223 2 6 0 1.534812 1.284684 -0.004425 3 6 0 1.230028 -1.415397 0.215621 4 6 0 2.210656 -0.931519 -0.583029 5 1 0 2.971360 0.842179 -1.509820 6 1 0 2.716544 -1.587507 -1.265338 7 6 0 -0.351088 0.655925 -1.164169 8 1 0 -0.025731 1.232757 -1.991519 9 6 0 -0.428439 -0.719758 -1.106605 10 1 0 -0.149953 -1.400010 -1.878620 11 1 0 1.005740 -2.467133 0.208928 12 1 0 1.525753 2.339529 -0.212196 13 6 0 0.835301 -0.673364 1.486176 14 1 0 -0.179924 -0.888844 1.774638 15 1 0 1.461871 -1.071243 2.277142 16 6 0 1.078385 0.862231 1.379720 17 1 0 0.211921 1.425921 1.691313 18 1 0 1.881709 1.134926 2.056184 19 6 0 -1.357218 1.208126 -0.230968 20 6 0 -1.530819 -1.074012 -0.180984 21 8 0 -1.985030 0.118558 0.377487 22 8 0 -1.642786 2.332596 0.040256 23 8 0 -1.987996 -2.132685 0.117832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2053329 0.8956129 0.6829094 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.5637019993 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.602840133 A.U. after 14 cycles Convg = 0.5894D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002075515 0.001901286 0.005272779 2 6 0.001168956 -0.002070028 -0.006723767 3 6 0.015831965 0.005240107 0.009944773 4 6 -0.012719523 -0.001381538 -0.010132504 5 1 0.000032782 -0.000860811 0.000293531 6 1 -0.000677601 -0.000835939 0.000062324 7 6 0.007038476 0.000205427 -0.002845569 8 1 -0.003271721 0.000133213 -0.001264142 9 6 -0.006038548 -0.002796028 0.002900765 10 1 -0.000322189 0.001011862 0.001714608 11 1 -0.000452816 -0.000494159 0.000752464 12 1 0.001270160 -0.000085452 -0.000064743 13 6 -0.000929125 -0.000107507 -0.000712286 14 1 0.000442674 -0.000049489 0.000125125 15 1 -0.000679672 -0.000162412 -0.000561139 16 6 0.000142287 -0.000483337 0.001000673 17 1 0.000138106 -0.000240737 0.000120304 18 1 -0.000105522 -0.000006504 0.000078411 19 6 0.000066599 0.000276139 0.000651385 20 6 0.001237617 0.001564140 -0.001202970 21 8 0.000075432 0.000312120 0.000300381 22 8 -0.000007624 -0.000327855 -0.000004499 23 8 -0.000165197 -0.000742496 0.000294096 ------------------------------------------------------------------- Cartesian Forces: Max 0.015831965 RMS 0.003554972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015094749 RMS 0.001394645 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 19 20 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04019 -0.01302 0.00162 0.00485 0.00830 Eigenvalues --- 0.01167 0.01229 0.01363 0.01602 0.01744 Eigenvalues --- 0.01943 0.02033 0.02532 0.02595 0.03195 Eigenvalues --- 0.03268 0.03597 0.03853 0.04021 0.04065 Eigenvalues --- 0.04650 0.04831 0.06268 0.06532 0.06600 Eigenvalues --- 0.07347 0.07573 0.07779 0.08858 0.09049 Eigenvalues --- 0.09856 0.11795 0.12213 0.12424 0.12844 Eigenvalues --- 0.13989 0.16380 0.19151 0.20203 0.22227 Eigenvalues --- 0.23114 0.23330 0.23873 0.24202 0.24760 Eigenvalues --- 0.25257 0.26923 0.28915 0.29299 0.29646 Eigenvalues --- 0.29799 0.30393 0.30606 0.31091 0.32406 Eigenvalues --- 0.35353 0.35461 0.37382 0.41667 0.45907 Eigenvalues --- 0.55871 0.85605 0.87017 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 0.44117 0.42137 0.26131 0.25305 0.21841 R10 D60 D66 D71 D72 1 0.21680 -0.14802 0.13219 0.12282 0.12257 RFO step: Lambda0=1.018752026D-05 Lambda=-1.30416943D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07444170 RMS(Int)= 0.00372473 Iteration 2 RMS(Cart)= 0.00355646 RMS(Int)= 0.00149572 Iteration 3 RMS(Cart)= 0.00001060 RMS(Int)= 0.00149569 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00149569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59636 -0.00509 0.00000 -0.04533 -0.04581 2.55055 R2 2.64189 -0.00103 0.00000 -0.00880 -0.01014 2.63175 R3 2.02729 0.00013 0.00000 0.00101 0.00101 2.02830 R4 4.34923 0.00038 0.00000 -0.07189 -0.07364 4.27559 R5 4.77564 -0.00046 0.00000 0.02708 0.02695 4.80259 R6 2.03174 -0.00128 0.00000 -0.00604 -0.00430 2.02744 R7 2.86756 0.00099 0.00000 0.01206 0.01293 2.88049 R8 2.55890 0.01509 0.00000 0.06774 0.06693 2.62583 R9 4.21824 0.00072 0.00000 0.02270 0.02038 4.23863 R10 4.73957 0.00012 0.00000 0.03189 0.03182 4.77139 R11 2.03222 -0.00082 0.00000 -0.01081 -0.00839 2.02383 R12 2.87880 -0.00172 0.00000 -0.01010 -0.00985 2.86895 R13 2.02808 0.00013 0.00000 -0.00108 -0.00108 2.02700 R14 2.00266 0.00304 0.00000 0.00757 0.00953 2.01219 R15 2.60604 -0.00420 0.00000 -0.00687 -0.00676 2.59928 R16 5.09291 -0.00013 0.00000 -0.05286 -0.05238 5.04053 R17 2.79532 0.00107 0.00000 0.00671 0.00675 2.80207 R18 2.01440 -0.00185 0.00000 0.01554 0.01799 2.03239 R19 4.94257 0.00037 0.00000 0.03093 0.03057 4.97314 R20 2.80133 0.00041 0.00000 -0.00217 -0.00208 2.79926 R21 2.03558 0.00039 0.00000 -0.00172 -0.00172 2.03386 R22 2.04974 -0.00014 0.00000 0.00069 0.00069 2.05044 R23 2.94487 0.00011 0.00000 -0.00239 -0.00096 2.94391 R24 2.04020 0.00015 0.00000 -0.00013 -0.00013 2.04008 R25 2.05041 0.00002 0.00000 -0.00035 -0.00035 2.05007 R26 2.63989 -0.00018 0.00000 -0.00514 -0.00535 2.63454 R27 2.25151 -0.00003 0.00000 0.00008 0.00008 2.25159 R28 2.63237 -0.00027 0.00000 0.00102 0.00087 2.63324 R29 2.25115 -0.00019 0.00000 0.00046 0.00046 2.25160 A1 2.07649 0.00093 0.00000 0.00132 0.00115 2.07764 A2 2.09955 -0.00068 0.00000 0.00079 0.00091 2.10047 A3 2.08612 -0.00030 0.00000 0.00034 0.00003 2.08615 A4 1.63767 0.00118 0.00000 -0.00016 -0.00190 1.63577 A5 1.52258 -0.00004 0.00000 -0.04996 -0.04969 1.47289 A6 2.09399 -0.00117 0.00000 -0.00120 -0.00285 2.09114 A7 2.07799 0.00199 0.00000 0.00826 0.00893 2.08692 A8 1.70834 -0.00117 0.00000 0.03541 0.03555 1.74390 A9 1.43337 0.00002 0.00000 0.04715 0.04833 1.48170 A10 2.12441 -0.00043 0.00000 0.04827 0.04542 2.16983 A11 2.03407 -0.00086 0.00000 -0.02512 -0.02470 2.00937 A12 1.64820 -0.00097 0.00000 0.01051 0.00918 1.65738 A13 1.47443 -0.00019 0.00000 0.06066 0.06079 1.53523 A14 2.09075 0.00070 0.00000 0.00287 0.00166 2.09241 A15 2.10075 -0.00102 0.00000 0.00780 0.00901 2.10976 A16 1.72108 0.00024 0.00000 -0.03134 -0.03137 1.68972 A17 1.45660 0.00006 0.00000 -0.03394 -0.03276 1.42384 A18 2.15419 -0.00021 0.00000 -0.04093 -0.04492 2.10927 A19 2.01254 0.00059 0.00000 -0.00592 -0.00558 2.00697 A20 2.08178 -0.00234 0.00000 -0.01267 -0.01348 2.06830 A21 2.08564 0.00036 0.00000 0.01099 0.01053 2.09617 A22 2.09199 0.00182 0.00000 0.01240 0.01223 2.10422 A23 1.87282 0.00085 0.00000 0.01189 0.00814 1.88096 A24 1.70870 0.00026 0.00000 -0.06086 -0.05911 1.64959 A25 2.20530 0.00017 0.00000 -0.00983 -0.00764 2.19766 A26 1.28902 -0.00050 0.00000 0.08186 0.08263 1.37165 A27 2.09226 0.00032 0.00000 0.00989 0.00822 2.10048 A28 2.27508 0.00064 0.00000 0.02069 0.01274 2.28783 A29 1.88379 -0.00041 0.00000 -0.00383 -0.00399 1.87980 A30 1.58843 -0.00013 0.00000 -0.09861 -0.09647 1.49195 A31 1.86913 0.00020 0.00000 -0.00397 -0.00748 1.86165 A32 1.67918 -0.00094 0.00000 0.02747 0.02916 1.70834 A33 2.20397 0.00008 0.00000 0.00413 0.00689 2.21086 A34 2.28722 0.00000 0.00000 -0.00627 -0.01290 2.27432 A35 1.88196 0.00117 0.00000 0.00439 0.00413 1.88608 A36 1.36401 0.00001 0.00000 -0.03620 -0.03441 1.32959 A37 2.08747 -0.00109 0.00000 -0.02126 -0.02335 2.06412 A38 1.50480 -0.00091 0.00000 0.06694 0.06871 1.57352 A39 1.94993 -0.00024 0.00000 -0.00346 -0.00308 1.94685 A40 1.85442 0.00030 0.00000 0.00630 0.00657 1.86099 A41 1.96339 -0.00050 0.00000 -0.01085 -0.01179 1.95160 A42 1.85019 0.00010 0.00000 -0.00459 -0.00478 1.84541 A43 1.94167 0.00016 0.00000 0.00470 0.00386 1.94553 A44 1.89776 0.00024 0.00000 0.00882 0.01025 1.90801 A45 1.96445 0.00084 0.00000 0.00166 0.00070 1.96515 A46 1.93831 0.00015 0.00000 0.01060 0.01097 1.94928 A47 1.85045 -0.00070 0.00000 -0.00965 -0.00938 1.84107 A48 1.94936 -0.00081 0.00000 -0.01030 -0.01091 1.93845 A49 1.89711 0.00032 0.00000 0.00833 0.00959 1.90669 A50 1.85775 0.00018 0.00000 -0.00069 -0.00082 1.85693 A51 1.86429 0.00039 0.00000 0.00249 0.00242 1.86671 A52 2.29023 -0.00029 0.00000 -0.00406 -0.00402 2.28622 A53 2.12850 -0.00010 0.00000 0.00142 0.00139 2.12989 A54 1.86317 -0.00024 0.00000 0.00103 0.00096 1.86413 A55 2.28418 0.00024 0.00000 0.00287 0.00289 2.28707 A56 2.13546 0.00001 0.00000 -0.00436 -0.00448 2.13098 A57 1.92471 -0.00091 0.00000 -0.00203 -0.00192 1.92280 D1 -1.16628 0.00037 0.00000 -0.00717 -0.00583 -1.17212 D2 -1.58366 -0.00007 0.00000 0.00722 0.01104 -1.57262 D3 -2.96720 -0.00025 0.00000 -0.01812 -0.01622 -2.98341 D4 0.60019 0.00006 0.00000 0.03522 0.03609 0.63628 D5 1.75545 0.00005 0.00000 0.00548 0.00527 1.76072 D6 1.33807 -0.00039 0.00000 0.01987 0.02215 1.36021 D7 -0.04547 -0.00057 0.00000 -0.00547 -0.00511 -0.05057 D8 -2.76127 -0.00026 0.00000 0.04786 0.04720 -2.71406 D9 0.03105 0.00004 0.00000 -0.03831 -0.03809 -0.00704 D10 2.93989 -0.00049 0.00000 0.01501 0.01361 2.95350 D11 -2.89240 0.00041 0.00000 -0.05092 -0.04922 -2.94161 D12 0.01644 -0.00012 0.00000 0.00240 0.00248 0.01892 D13 0.93038 0.00222 0.00000 0.13504 0.13612 1.06650 D14 2.87893 0.00211 0.00000 0.11040 0.11129 2.99022 D15 -1.16486 0.00014 0.00000 0.12105 0.12138 -1.04348 D16 0.78369 0.00003 0.00000 0.09641 0.09655 0.88024 D17 -0.62581 -0.00120 0.00000 -0.02923 -0.02976 -0.65556 D18 -2.82610 -0.00089 0.00000 -0.02520 -0.02446 -2.85056 D19 1.44610 -0.00079 0.00000 -0.02426 -0.02363 1.42247 D20 1.09970 -0.00005 0.00000 -0.00686 -0.00856 1.09114 D21 -1.10059 0.00026 0.00000 -0.00283 -0.00326 -1.10385 D22 -3.11158 0.00036 0.00000 -0.00189 -0.00243 -3.11401 D23 1.22736 0.00003 0.00000 -0.05588 -0.05810 1.16926 D24 -0.97293 0.00034 0.00000 -0.05185 -0.05281 -1.02573 D25 -2.98391 0.00044 0.00000 -0.05091 -0.05198 -3.03589 D26 2.92724 -0.00079 0.00000 0.01691 0.01542 2.94266 D27 0.72695 -0.00048 0.00000 0.02095 0.02072 0.74767 D28 -1.28403 -0.00038 0.00000 0.02189 0.02155 -1.26249 D29 1.19139 -0.00050 0.00000 -0.00286 -0.00427 1.18711 D30 -1.71659 0.00023 0.00000 -0.05618 -0.05597 -1.77256 D31 1.59471 -0.00065 0.00000 0.01883 0.01516 1.60987 D32 -1.31327 0.00008 0.00000 -0.03449 -0.03653 -1.34980 D33 2.97713 -0.00083 0.00000 0.01496 0.01293 2.99006 D34 0.06916 -0.00010 0.00000 -0.03835 -0.03876 0.03039 D35 -0.60070 0.00004 0.00000 0.02591 0.02517 -0.57553 D36 2.77451 0.00077 0.00000 -0.02740 -0.02652 2.74799 D37 -1.08561 0.00113 0.00000 0.12641 0.12517 -0.96045 D38 -3.02003 0.00017 0.00000 0.11245 0.11172 -2.90832 D39 1.03735 -0.00009 0.00000 0.13102 0.13067 1.16803 D40 -0.89707 -0.00105 0.00000 0.11706 0.11722 -0.77985 D41 2.70059 -0.00079 0.00000 -0.02239 -0.02346 2.67713 D42 -1.57246 -0.00062 0.00000 -0.02598 -0.02694 -1.59941 D43 0.50216 -0.00042 0.00000 -0.01733 -0.01697 0.48519 D44 0.94946 0.00048 0.00000 -0.01738 -0.01693 0.93253 D45 2.95959 0.00065 0.00000 -0.02097 -0.02041 2.93918 D46 -1.24897 0.00085 0.00000 -0.01232 -0.01043 -1.25941 D47 0.87394 0.00050 0.00000 -0.08372 -0.08171 0.79223 D48 2.88407 0.00067 0.00000 -0.08731 -0.08519 2.79888 D49 -1.32449 0.00087 0.00000 -0.07866 -0.07522 -1.39971 D50 -0.85867 0.00010 0.00000 -0.01000 -0.01027 -0.86894 D51 1.15146 0.00027 0.00000 -0.01359 -0.01375 1.13770 D52 -3.05710 0.00047 0.00000 -0.00494 -0.00378 -3.06088 D53 0.08085 0.00078 0.00000 -0.12957 -0.12962 -0.04877 D54 -1.76589 0.00034 0.00000 -0.13157 -0.13069 -1.89658 D55 0.11107 0.00044 0.00000 -0.19451 -0.19330 -0.08223 D56 1.87118 0.00026 0.00000 -0.09871 -0.09836 1.77283 D57 1.87384 0.00006 0.00000 -0.05931 -0.06015 1.81370 D58 0.02710 -0.00039 0.00000 -0.06130 -0.06121 -0.03411 D59 1.90407 -0.00028 0.00000 -0.12424 -0.12383 1.78024 D60 -2.61901 -0.00046 0.00000 -0.02844 -0.02888 -2.64789 D61 0.12988 0.00010 0.00000 -0.19816 -0.19943 -0.06956 D62 -1.71686 -0.00034 0.00000 -0.20016 -0.20050 -1.91736 D63 0.16010 -0.00024 0.00000 -0.26310 -0.26312 -0.10301 D64 1.92021 -0.00042 0.00000 -0.16730 -0.16817 1.75204 D65 -1.74486 0.00031 0.00000 -0.06439 -0.06493 -1.80979 D66 2.69159 -0.00014 0.00000 -0.06638 -0.06599 2.62559 D67 -1.71464 -0.00003 0.00000 -0.12932 -0.12861 -1.84324 D68 0.04547 -0.00021 0.00000 -0.03352 -0.03366 0.01181 D69 -1.91739 -0.00065 0.00000 0.03831 0.03994 -1.87745 D70 1.20466 -0.00053 0.00000 0.02884 0.03006 1.23473 D71 2.72321 0.00046 0.00000 0.01509 0.01569 2.73889 D72 -0.43792 0.00058 0.00000 0.00562 0.00581 -0.43212 D73 0.02226 0.00026 0.00000 0.02580 0.02501 0.04727 D74 -3.13887 0.00038 0.00000 0.01633 0.01513 -3.12373 D75 -2.30501 -0.00025 0.00000 0.04980 0.05165 -2.25336 D76 0.81704 -0.00013 0.00000 0.04033 0.04178 0.85882 D77 1.82610 0.00020 0.00000 0.03686 0.03509 1.86119 D78 -1.28602 -0.00007 0.00000 0.05527 0.05422 -1.23180 D79 -0.09754 0.00007 0.00000 0.02959 0.03073 -0.06681 D80 3.07352 -0.00020 0.00000 0.04799 0.04986 3.12338 D81 -2.78261 -0.00033 0.00000 0.05203 0.05066 -2.73194 D82 0.38846 -0.00060 0.00000 0.07043 0.06979 0.45825 D83 2.20755 -0.00004 0.00000 0.04878 0.04603 2.25358 D84 -0.90457 -0.00030 0.00000 0.06718 0.06515 -0.83942 D85 0.08952 -0.00075 0.00000 0.00874 0.00872 0.09824 D86 2.28384 -0.00054 0.00000 0.01603 0.01524 2.29908 D87 -1.95486 -0.00059 0.00000 0.01434 0.01375 -1.94111 D88 -2.11337 -0.00017 0.00000 0.01814 0.01895 -2.09442 D89 0.08095 0.00004 0.00000 0.02542 0.02547 0.10642 D90 2.12543 -0.00001 0.00000 0.02374 0.02398 2.14941 D91 2.13860 -0.00052 0.00000 0.01572 0.01630 2.15490 D92 -1.95026 -0.00031 0.00000 0.02300 0.02282 -1.92744 D93 0.09422 -0.00036 0.00000 0.02131 0.02133 0.11554 D94 -0.08629 -0.00016 0.00000 -0.00662 -0.00515 -0.09145 D95 3.07262 -0.00026 0.00000 0.00186 0.00372 3.07633 D96 0.11344 -0.00004 0.00000 -0.01355 -0.01507 0.09836 D97 -3.05454 0.00020 0.00000 -0.02988 -0.03196 -3.08650 Item Value Threshold Converged? Maximum Force 0.015095 0.000450 NO RMS Force 0.001395 0.000300 NO Maximum Displacement 0.317525 0.001800 NO RMS Displacement 0.075758 0.001200 NO Predicted change in Energy=-4.641590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011572 -0.161290 0.184473 2 6 0 -0.075486 0.064297 1.512330 3 6 0 2.384870 0.060499 0.373161 4 6 0 1.266825 -0.171522 -0.418632 5 1 0 -0.840876 -0.516968 -0.362208 6 1 0 1.375695 -0.516485 -1.428440 7 6 0 0.942303 -1.881085 2.058877 8 1 0 0.124425 -2.462131 1.702128 9 6 0 2.209121 -1.856952 1.523585 10 1 0 2.566110 -2.437671 0.691711 11 1 0 3.365490 -0.078801 -0.034202 12 1 0 -1.013743 -0.068170 2.015504 13 6 0 2.313366 0.994546 1.567866 14 1 0 3.044536 0.737708 2.314716 15 1 0 2.592874 1.979629 1.208967 16 6 0 0.878393 1.053852 2.171382 17 1 0 0.902995 0.930511 3.243592 18 1 0 0.452582 2.034196 1.985627 19 6 0 1.055548 -1.552588 3.500382 20 6 0 3.160879 -1.529677 2.610464 21 8 0 2.400055 -1.282589 3.751427 22 8 0 0.225703 -1.475196 4.351862 23 8 0 4.347391 -1.420941 2.604924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349693 0.000000 3 C 2.391095 2.711286 0.000000 4 C 1.392660 2.363477 1.389530 0.000000 5 H 1.073328 2.106556 3.358522 2.136567 0.000000 6 H 2.142075 3.330370 2.144087 1.072643 2.459682 7 C 2.708753 2.262547 2.948285 3.027536 3.301847 8 H 2.758601 2.541422 3.638602 3.324093 2.996155 9 C 3.081836 2.985089 2.242985 2.738760 3.828087 10 H 3.459027 3.729784 2.524911 2.838386 4.050604 11 H 3.362052 3.775256 1.070964 2.135598 4.241826 12 H 2.100623 1.072874 3.776827 3.337169 2.425864 13 C 2.923694 2.564189 1.518182 2.530047 3.994884 14 H 3.813791 3.291177 2.159493 3.384988 4.882269 15 H 3.506599 3.298586 2.103545 3.005817 4.526834 16 C 2.485106 1.524289 2.547513 2.891469 3.441284 17 H 3.368215 2.169106 3.345482 3.841710 4.258881 18 H 2.873814 2.093650 3.198323 3.362833 3.700514 19 C 3.744442 2.801054 3.761470 4.160608 4.425893 20 C 4.204289 3.771036 2.852433 3.821969 5.086885 21 O 4.436814 3.599439 3.635492 4.461847 5.292617 22 O 4.374852 3.244025 4.780212 5.053822 4.927296 23 O 5.122952 4.791820 3.320681 4.493643 6.044762 6 7 8 9 10 6 H 0.000000 7 C 3.769794 0.000000 8 H 3.892515 1.064805 0.000000 9 C 3.347522 1.375481 2.178091 0.000000 10 H 3.098884 2.194466 2.642606 1.075495 0.000000 11 H 2.468755 3.674376 4.381735 2.631674 2.594268 12 H 4.215584 2.667332 2.669209 3.718680 4.492473 13 C 3.484292 3.223376 4.093666 2.853746 3.551287 14 H 4.285936 3.367924 4.375075 2.838321 3.598065 15 H 3.829886 4.283905 5.105456 3.868540 4.447562 16 C 3.958785 2.937787 3.626403 3.265464 4.150728 17 H 4.913769 3.051256 3.806875 3.526236 4.541222 18 H 4.360501 3.946469 4.517191 4.294176 5.112614 19 C 5.046711 1.482792 2.219905 2.308917 3.309654 20 C 4.530584 2.312966 3.303725 1.481303 2.204500 21 O 5.335472 2.312566 3.281682 2.308599 3.274699 22 O 5.971056 2.436399 2.829380 3.475462 4.449783 23 O 5.090879 3.479156 4.442135 2.435487 2.804834 11 12 13 14 15 11 H 0.000000 12 H 4.835193 0.000000 13 C 2.196738 3.521279 0.000000 14 H 2.507412 4.148325 1.076271 0.000000 15 H 2.525776 4.225124 1.085045 1.723092 0.000000 16 C 3.511859 2.205315 1.557850 2.193778 2.173188 17 H 4.222148 2.485850 2.191189 2.342260 2.845354 18 H 4.126682 2.563386 2.172076 2.916745 2.277505 19 C 4.472266 2.947936 3.435784 3.256890 4.482244 20 C 3.023436 4.462897 2.859543 2.289550 3.821263 21 O 4.088051 4.017743 3.156073 2.561464 4.140453 22 O 5.571870 2.995750 4.267153 4.122224 5.236134 23 O 3.119368 5.560501 3.323751 2.537995 4.073193 16 17 18 19 20 16 C 0.000000 17 H 1.079562 0.000000 18 H 1.084848 1.733052 0.000000 19 C 2.931067 2.500998 3.939932 0.000000 20 C 3.475220 3.398737 4.519567 2.285804 0.000000 21 O 3.204833 2.719724 4.232229 1.394138 1.393450 22 O 3.402438 2.733937 4.238676 1.191491 3.413311 23 O 4.283282 4.219134 5.243190 3.414002 1.191497 21 22 23 21 O 0.000000 22 O 2.263940 0.000000 23 O 2.264008 4.476946 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.308027 0.675896 -0.616425 2 6 0 1.395621 1.312713 0.147544 3 6 0 1.336802 -1.396950 0.074492 4 6 0 2.291490 -0.715613 -0.670587 5 1 0 2.906895 1.225482 -1.317386 6 1 0 2.887383 -1.232828 -1.397198 7 6 0 -0.346882 0.688520 -1.153681 8 1 0 -0.017699 1.295068 -1.964574 9 6 0 -0.405546 -0.685688 -1.145881 10 1 0 -0.158002 -1.343806 -1.959694 11 1 0 1.211750 -2.452573 -0.055845 12 1 0 1.300764 2.379683 0.087241 13 6 0 0.856118 -0.853975 1.408283 14 1 0 -0.141337 -1.188709 1.634988 15 1 0 1.493502 -1.291629 2.169546 16 6 0 0.965449 0.698614 1.474680 17 1 0 0.048403 1.136971 1.838443 18 1 0 1.738533 0.972606 2.184725 19 6 0 -1.379205 1.189264 -0.214407 20 6 0 -1.484517 -1.094112 -0.216757 21 8 0 -1.975937 0.071649 0.367376 22 8 0 -1.693912 2.299690 0.081504 23 8 0 -1.891942 -2.172874 0.083144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2049876 0.9068361 0.6907460 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.5543641488 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.601121583 A.U. after 16 cycles Convg = 0.5762D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002519905 -0.004655046 -0.024230488 2 6 -0.001735568 0.004659331 0.024749371 3 6 -0.009365357 -0.007919222 -0.006406460 4 6 0.013329255 0.011188345 0.007442621 5 1 0.000445603 -0.001807018 0.000210314 6 1 0.001120896 -0.001824779 0.001129524 7 6 -0.000205168 0.001163787 0.003217663 8 1 -0.000511192 0.002060521 0.001191328 9 6 0.004368149 -0.005094804 -0.009660264 10 1 -0.004517035 0.005520745 0.005148505 11 1 0.001705722 -0.001330868 -0.002174178 12 1 -0.000463322 -0.001648104 0.001301996 13 6 -0.004652863 0.002452899 -0.001434513 14 1 0.001075218 0.001205658 -0.000667729 15 1 -0.001820663 0.000316370 -0.000618857 16 6 0.001675995 -0.001886459 0.000203153 17 1 -0.000986714 -0.001078481 0.000079765 18 1 0.000610998 0.000128833 -0.000343733 19 6 -0.003176965 -0.000846074 0.001031075 20 6 0.000637859 0.002418993 -0.000526044 21 8 -0.000151910 0.000193175 -0.000360042 22 8 -0.000055765 -0.000670179 0.000384811 23 8 0.000152923 -0.002547625 0.000332180 ------------------------------------------------------------------- Cartesian Forces: Max 0.024749371 RMS 0.005556538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021575127 RMS 0.002324916 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04038 -0.00323 0.00282 0.00568 0.00831 Eigenvalues --- 0.01183 0.01234 0.01363 0.01637 0.01766 Eigenvalues --- 0.01950 0.02042 0.02541 0.02606 0.03206 Eigenvalues --- 0.03277 0.03613 0.03854 0.04022 0.04073 Eigenvalues --- 0.04669 0.04834 0.06283 0.06565 0.06636 Eigenvalues --- 0.07376 0.07581 0.07781 0.08901 0.09065 Eigenvalues --- 0.09899 0.11836 0.12371 0.12497 0.12853 Eigenvalues --- 0.14016 0.16368 0.19189 0.20214 0.22290 Eigenvalues --- 0.23291 0.23516 0.24061 0.24293 0.25046 Eigenvalues --- 0.25366 0.26969 0.29069 0.29298 0.29768 Eigenvalues --- 0.30086 0.30437 0.30612 0.31191 0.32491 Eigenvalues --- 0.35354 0.35470 0.37377 0.42103 0.46138 Eigenvalues --- 0.55882 0.85606 0.87015 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 0.43665 0.42693 0.26542 0.24916 0.21545 R10 D60 D66 D72 D71 1 0.21512 -0.14518 0.13659 0.12206 0.12188 RFO step: Lambda0=7.715450131D-05 Lambda=-6.20710539D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.899 Iteration 1 RMS(Cart)= 0.07288247 RMS(Int)= 0.00254113 Iteration 2 RMS(Cart)= 0.00266795 RMS(Int)= 0.00095476 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00095475 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55055 0.02158 0.00000 0.10950 0.10931 2.65986 R2 2.63175 0.00001 0.00000 0.00154 0.00115 2.63290 R3 2.02830 0.00014 0.00000 -0.00081 -0.00081 2.02748 R4 4.27559 -0.00035 0.00000 -0.08668 -0.08789 4.18770 R5 4.80259 -0.00075 0.00000 -0.05588 -0.05612 4.74647 R6 2.02744 0.00140 0.00000 0.00488 0.00639 2.03383 R7 2.88049 -0.00259 0.00000 -0.01037 -0.00956 2.87093 R8 2.62583 -0.01471 0.00000 -0.04522 -0.04541 2.58042 R9 4.23863 0.00118 0.00000 0.10572 0.10446 4.34309 R10 4.77139 -0.00250 0.00000 -0.01653 -0.01603 4.75536 R11 2.02383 0.00199 0.00000 0.00981 0.01137 2.03520 R12 2.86895 0.00215 0.00000 -0.00111 -0.00063 2.86832 R13 2.02700 -0.00036 0.00000 0.00029 0.00029 2.02729 R14 2.01219 -0.00155 0.00000 0.00166 0.00251 2.01471 R15 2.59928 0.00356 0.00000 -0.00106 -0.00218 2.59710 R16 5.04053 -0.00057 0.00000 -0.12379 -0.12412 4.91641 R17 2.80207 -0.00026 0.00000 0.00119 0.00120 2.80327 R18 2.03239 -0.00627 0.00000 -0.04287 -0.04194 1.99045 R19 4.97314 0.00096 0.00000 0.08373 0.08331 5.05646 R20 2.79926 0.00023 0.00000 -0.00357 -0.00345 2.79581 R21 2.03386 -0.00002 0.00000 0.00546 0.00546 2.03932 R22 2.05044 0.00002 0.00000 0.00052 0.00052 2.05095 R23 2.94391 -0.00047 0.00000 -0.00105 0.00064 2.94454 R24 2.04008 0.00018 0.00000 0.00229 0.00229 2.04237 R25 2.05007 -0.00006 0.00000 -0.00032 -0.00032 2.04975 R26 2.63454 0.00080 0.00000 -0.00210 -0.00230 2.63224 R27 2.25159 0.00027 0.00000 -0.00077 -0.00077 2.25082 R28 2.63324 0.00130 0.00000 0.00882 0.00869 2.64192 R29 2.25160 -0.00008 0.00000 0.00006 0.00006 2.25166 A1 2.07764 -0.00373 0.00000 -0.01217 -0.01252 2.06512 A2 2.10047 0.00188 0.00000 -0.00795 -0.00824 2.09223 A3 2.08615 0.00170 0.00000 0.01071 0.01005 2.09620 A4 1.63577 -0.00178 0.00000 -0.01374 -0.01357 1.62220 A5 1.47289 -0.00008 0.00000 -0.03985 -0.03932 1.43356 A6 2.09114 0.00263 0.00000 0.00549 0.00440 2.09554 A7 2.08692 -0.00325 0.00000 -0.01762 -0.01740 2.06952 A8 1.74390 0.00185 0.00000 0.03206 0.03146 1.77536 A9 1.48170 -0.00091 0.00000 -0.00891 -0.00872 1.47298 A10 2.16983 0.00154 0.00000 0.04355 0.04171 2.21154 A11 2.00937 0.00086 0.00000 0.01627 0.01730 2.02666 A12 1.65738 0.00150 0.00000 -0.00106 -0.00097 1.65640 A13 1.53523 0.00028 0.00000 0.02511 0.02533 1.56056 A14 2.09241 -0.00239 0.00000 -0.00532 -0.00603 2.08638 A15 2.10976 0.00081 0.00000 -0.00548 -0.00571 2.10405 A16 1.68972 -0.00014 0.00000 -0.01057 -0.01130 1.67842 A17 1.42384 0.00053 0.00000 -0.02588 -0.02500 1.39884 A18 2.10927 -0.00094 0.00000 -0.02451 -0.02613 2.08314 A19 2.00697 0.00129 0.00000 0.01966 0.02060 2.02757 A20 2.06830 0.00385 0.00000 0.01344 0.01323 2.08153 A21 2.09617 -0.00098 0.00000 -0.01084 -0.01126 2.08492 A22 2.10422 -0.00307 0.00000 -0.01028 -0.01072 2.09350 A23 1.88096 -0.00023 0.00000 0.00278 -0.00016 1.88080 A24 1.64959 -0.00020 0.00000 -0.03231 -0.03056 1.61902 A25 2.19766 0.00038 0.00000 0.01015 0.01194 2.20960 A26 1.37165 -0.00059 0.00000 0.02375 0.02409 1.39574 A27 2.10048 -0.00208 0.00000 -0.01592 -0.01725 2.08323 A28 2.28783 0.00018 0.00000 0.01493 0.01088 2.29871 A29 1.87980 0.00169 0.00000 0.01085 0.01059 1.89039 A30 1.49195 -0.00053 0.00000 -0.06445 -0.06338 1.42857 A31 1.86165 0.00012 0.00000 0.00095 -0.00128 1.86037 A32 1.70834 0.00137 0.00000 0.02469 0.02604 1.73438 A33 2.21086 -0.00003 0.00000 0.00017 0.00100 2.21186 A34 2.27432 0.00055 0.00000 -0.00637 -0.01000 2.26432 A35 1.88608 -0.00167 0.00000 -0.00597 -0.00634 1.87975 A36 1.32959 -0.00025 0.00000 -0.06600 -0.06596 1.26363 A37 2.06412 0.00129 0.00000 0.02374 0.02295 2.08706 A38 1.57352 0.00121 0.00000 0.05635 0.05750 1.63101 A39 1.94685 -0.00046 0.00000 -0.00983 -0.00975 1.93710 A40 1.86099 -0.00089 0.00000 -0.00492 -0.00418 1.85680 A41 1.95160 0.00230 0.00000 0.01161 0.01023 1.96183 A42 1.84541 0.00045 0.00000 0.00311 0.00284 1.84825 A43 1.94553 -0.00160 0.00000 0.00775 0.00789 1.95343 A44 1.90801 0.00013 0.00000 -0.00901 -0.00820 1.89981 A45 1.96515 -0.00078 0.00000 0.00733 0.00613 1.97128 A46 1.94928 -0.00098 0.00000 0.00136 0.00204 1.95132 A47 1.84107 0.00087 0.00000 -0.00541 -0.00544 1.83564 A48 1.93845 0.00136 0.00000 0.00687 0.00647 1.94491 A49 1.90669 -0.00056 0.00000 -0.01310 -0.01199 1.89471 A50 1.85693 0.00010 0.00000 0.00137 0.00121 1.85814 A51 1.86671 -0.00148 0.00000 -0.00985 -0.01022 1.85650 A52 2.28622 0.00080 0.00000 0.00232 0.00252 2.28874 A53 2.12989 0.00068 0.00000 0.00767 0.00781 2.13770 A54 1.86413 0.00020 0.00000 0.00112 0.00092 1.86505 A55 2.28707 -0.00036 0.00000 0.00306 0.00312 2.29019 A56 2.13098 0.00022 0.00000 -0.00344 -0.00345 2.12753 A57 1.92280 0.00125 0.00000 0.00315 0.00295 1.92575 D1 -1.17212 -0.00049 0.00000 -0.02652 -0.02605 -1.19817 D2 -1.57262 -0.00087 0.00000 -0.02214 -0.02142 -1.59405 D3 -2.98341 0.00075 0.00000 0.01309 0.01366 -2.96975 D4 0.63628 -0.00006 0.00000 -0.00092 -0.00101 0.63528 D5 1.76072 -0.00113 0.00000 -0.07644 -0.07607 1.68466 D6 1.36021 -0.00151 0.00000 -0.07206 -0.07143 1.28878 D7 -0.05057 0.00011 0.00000 -0.03683 -0.03635 -0.08693 D8 -2.71406 -0.00070 0.00000 -0.05084 -0.05102 -2.76508 D9 -0.00704 0.00034 0.00000 -0.02256 -0.02237 -0.02940 D10 2.95350 -0.00120 0.00000 -0.07107 -0.07131 2.88219 D11 -2.94161 0.00094 0.00000 0.02918 0.02999 -2.91162 D12 0.01892 -0.00059 0.00000 -0.01933 -0.01895 -0.00003 D13 1.06650 -0.00332 0.00000 0.08222 0.08223 1.14873 D14 2.99022 -0.00163 0.00000 0.08241 0.08235 3.07257 D15 -1.04348 0.00013 0.00000 0.09794 0.09804 -0.94544 D16 0.88024 0.00181 0.00000 0.09813 0.09815 0.97839 D17 -0.65556 0.00167 0.00000 0.06095 0.06055 -0.59501 D18 -2.85056 0.00125 0.00000 0.04487 0.04526 -2.80529 D19 1.42247 0.00112 0.00000 0.04566 0.04593 1.46840 D20 1.09114 -0.00021 0.00000 0.05927 0.05826 1.14940 D21 -1.10385 -0.00064 0.00000 0.04318 0.04297 -1.06088 D22 -3.11401 -0.00077 0.00000 0.04397 0.04364 -3.07037 D23 1.16926 -0.00004 0.00000 0.02213 0.01997 1.18923 D24 -1.02573 -0.00046 0.00000 0.00604 0.00468 -1.02106 D25 -3.03589 -0.00059 0.00000 0.00684 0.00534 -3.03055 D26 2.94266 0.00036 0.00000 0.04988 0.04939 2.99205 D27 0.74767 -0.00006 0.00000 0.03379 0.03409 0.78177 D28 -1.26249 -0.00019 0.00000 0.03458 0.03476 -1.22772 D29 1.18711 -0.00015 0.00000 -0.03000 -0.03033 1.15678 D30 -1.77256 0.00116 0.00000 0.01879 0.01890 -1.75366 D31 1.60987 -0.00174 0.00000 -0.03007 -0.03155 1.57831 D32 -1.34980 -0.00042 0.00000 0.01872 0.01768 -1.33213 D33 2.99006 -0.00060 0.00000 -0.04452 -0.04486 2.94520 D34 0.03039 0.00072 0.00000 0.00428 0.00437 0.03476 D35 -0.57553 -0.00109 0.00000 -0.01572 -0.01526 -0.59079 D36 2.74799 0.00022 0.00000 0.03307 0.03397 2.78196 D37 -0.96045 -0.00332 0.00000 0.07981 0.07877 -0.88167 D38 -2.90832 -0.00207 0.00000 0.07668 0.07604 -2.83228 D39 1.16803 -0.00223 0.00000 0.07213 0.07082 1.23884 D40 -0.77985 -0.00097 0.00000 0.06900 0.06809 -0.71176 D41 2.67713 0.00207 0.00000 0.08775 0.08712 2.76425 D42 -1.59941 0.00186 0.00000 0.08359 0.08318 -1.51622 D43 0.48519 0.00277 0.00000 0.07613 0.07635 0.56154 D44 0.93253 0.00019 0.00000 0.09688 0.09655 1.02907 D45 2.93918 -0.00002 0.00000 0.09272 0.09260 3.03178 D46 -1.25941 0.00089 0.00000 0.08526 0.08577 -1.17364 D47 0.79223 0.00178 0.00000 0.07662 0.07723 0.86946 D48 2.79888 0.00156 0.00000 0.07245 0.07329 2.87216 D49 -1.39971 0.00248 0.00000 0.06499 0.06646 -1.33326 D50 -0.86894 0.00076 0.00000 0.10983 0.10992 -0.75903 D51 1.13770 0.00055 0.00000 0.10566 0.10597 1.24368 D52 -3.06088 0.00146 0.00000 0.09820 0.09914 -2.96174 D53 -0.04877 -0.00066 0.00000 -0.10844 -0.10819 -0.15696 D54 -1.89658 -0.00023 0.00000 -0.04005 -0.03912 -1.93570 D55 -0.08223 -0.00014 0.00000 -0.15407 -0.15259 -0.23482 D56 1.77283 0.00028 0.00000 -0.08267 -0.08198 1.69084 D57 1.81370 -0.00044 0.00000 -0.08378 -0.08442 1.72928 D58 -0.03411 -0.00002 0.00000 -0.01540 -0.01536 -0.04947 D59 1.78024 0.00008 0.00000 -0.12941 -0.12883 1.65141 D60 -2.64789 0.00050 0.00000 -0.05801 -0.05822 -2.70611 D61 -0.06956 -0.00007 0.00000 -0.15109 -0.15234 -0.22190 D62 -1.91736 0.00035 0.00000 -0.08271 -0.08327 -2.00064 D63 -0.10301 0.00045 0.00000 -0.19672 -0.19675 -0.29976 D64 1.75204 0.00086 0.00000 -0.12532 -0.12614 1.62590 D65 -1.80979 -0.00100 0.00000 -0.07757 -0.07798 -1.88777 D66 2.62559 -0.00058 0.00000 -0.00918 -0.00892 2.61668 D67 -1.84324 -0.00048 0.00000 -0.12320 -0.12239 -1.96563 D68 0.01181 -0.00007 0.00000 -0.05180 -0.05178 -0.03997 D69 -1.87745 0.00010 0.00000 0.05704 0.05893 -1.81852 D70 1.23473 0.00025 0.00000 0.06252 0.06396 1.29869 D71 2.73889 0.00032 0.00000 0.06405 0.06418 2.80307 D72 -0.43212 0.00047 0.00000 0.06953 0.06921 -0.36290 D73 0.04727 0.00011 0.00000 0.05027 0.04945 0.09673 D74 -3.12373 0.00026 0.00000 0.05575 0.05448 -3.06925 D75 -2.25336 -0.00019 0.00000 0.05547 0.05773 -2.19563 D76 0.85882 -0.00004 0.00000 0.06095 0.06276 0.92157 D77 1.86119 0.00022 0.00000 0.04490 0.04336 1.90456 D78 -1.23180 -0.00099 0.00000 0.02715 0.02616 -1.20564 D79 -0.06681 -0.00001 0.00000 0.03561 0.03608 -0.03073 D80 3.12338 -0.00122 0.00000 0.01785 0.01888 -3.14092 D81 -2.73194 0.00081 0.00000 0.00441 0.00367 -2.72827 D82 0.45825 -0.00040 0.00000 -0.01335 -0.01352 0.44472 D83 2.25358 0.00061 0.00000 0.05206 0.05003 2.30361 D84 -0.83942 -0.00059 0.00000 0.03430 0.03283 -0.80658 D85 0.09824 0.00025 0.00000 -0.07524 -0.07589 0.02235 D86 2.29908 -0.00059 0.00000 -0.06224 -0.06305 2.23604 D87 -1.94111 0.00000 0.00000 -0.06452 -0.06513 -2.00625 D88 -2.09442 0.00032 0.00000 -0.07717 -0.07710 -2.17152 D89 0.10642 -0.00051 0.00000 -0.06417 -0.06425 0.04217 D90 2.14941 0.00007 0.00000 -0.06646 -0.06634 2.08307 D91 2.15490 0.00063 0.00000 -0.08001 -0.08014 2.07477 D92 -1.92744 -0.00021 0.00000 -0.06701 -0.06729 -1.99473 D93 0.11554 0.00038 0.00000 -0.06929 -0.06938 0.04617 D94 -0.09145 -0.00017 0.00000 -0.02772 -0.02625 -0.11769 D95 3.07633 -0.00031 0.00000 -0.03253 -0.03066 3.04567 D96 0.09836 0.00023 0.00000 -0.00263 -0.00385 0.09451 D97 -3.08650 0.00129 0.00000 0.01338 0.01159 -3.07490 Item Value Threshold Converged? Maximum Force 0.021575 0.000450 NO RMS Force 0.002325 0.000300 NO Maximum Displacement 0.294604 0.001800 NO RMS Displacement 0.072552 0.001200 NO Predicted change in Energy=-4.730188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021449 -0.155844 0.190243 2 6 0 -0.028800 0.059007 1.580380 3 6 0 2.386973 0.079806 0.310699 4 6 0 1.267248 -0.158588 -0.433597 5 1 0 -0.837720 -0.543892 -0.321966 6 1 0 1.358565 -0.551245 -1.427765 7 6 0 0.925517 -1.889519 2.031310 8 1 0 0.113459 -2.448284 1.625122 9 6 0 2.212468 -1.847194 1.550956 10 1 0 2.598906 -2.391338 0.736083 11 1 0 3.358216 -0.098552 -0.119139 12 1 0 -0.950561 -0.089027 2.115885 13 6 0 2.341471 1.036339 1.488344 14 1 0 3.148702 0.840058 2.177141 15 1 0 2.528380 2.026747 1.085766 16 6 0 0.955684 1.035727 2.200762 17 1 0 1.058892 0.879935 3.265257 18 1 0 0.502757 2.013342 2.075648 19 6 0 0.962764 -1.615336 3.488703 20 6 0 3.101765 -1.489712 2.677991 21 8 0 2.282860 -1.291991 3.793712 22 8 0 0.098946 -1.617700 4.308760 23 8 0 4.282686 -1.339566 2.729203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407539 0.000000 3 C 2.380283 2.729191 0.000000 4 C 1.393270 2.404826 1.365501 0.000000 5 H 1.072898 2.153314 3.344834 2.142852 0.000000 6 H 2.135925 3.368401 2.116154 1.072795 2.458966 7 C 2.685609 2.216035 2.995763 3.031281 3.233825 8 H 2.706035 2.511722 3.645246 3.288200 2.884892 9 C 3.084278 2.942406 2.298265 2.771873 3.809210 10 H 3.455237 3.690781 2.516430 2.850726 4.042638 11 H 3.351569 3.792765 1.076979 2.115333 4.224375 12 H 2.158093 1.076255 3.798202 3.379848 2.482490 13 C 2.913566 2.565508 1.517851 2.505127 3.985174 14 H 3.836574 3.326061 2.154488 3.369438 4.904326 15 H 3.442437 3.264325 2.100311 2.945269 4.463242 16 C 2.516908 1.519232 2.556308 2.909176 3.475005 17 H 3.406587 2.166981 3.336677 3.847526 4.300301 18 H 2.914066 2.085011 3.225504 3.405588 3.752983 19 C 3.727738 2.725495 3.873189 4.195148 4.348671 20 C 4.178091 3.661109 2.928888 3.849587 5.041216 21 O 4.403385 3.473875 3.744870 4.492907 5.218858 22 O 4.370951 3.204953 4.909286 5.097439 4.845001 23 O 5.099574 4.675972 3.384894 4.526685 6.013425 6 7 8 9 10 6 H 0.000000 7 C 3.734127 0.000000 8 H 3.803836 1.066136 0.000000 9 C 3.358782 1.374327 2.184640 0.000000 10 H 3.099456 2.174780 2.640281 1.053302 0.000000 11 H 2.432290 3.708101 4.369454 2.675762 2.562190 12 H 4.254782 2.601652 2.634213 3.662657 4.450080 13 C 3.462690 3.295509 4.138277 2.887096 3.518684 14 H 4.258599 3.523408 4.508949 2.913754 3.580620 15 H 3.785809 4.335939 5.113576 3.914540 4.432463 16 C 3.980830 2.930305 3.630295 3.211384 4.073112 17 H 4.915540 3.034845 3.828959 3.421520 4.412436 18 H 4.425316 3.925941 4.501181 4.254663 5.058605 19 C 5.045851 1.483428 2.210895 2.317409 3.294854 20 C 4.558146 2.305233 3.310192 1.479476 2.199273 21 O 5.354143 2.303363 3.278124 2.311528 3.264590 22 O 5.969229 2.438009 2.809269 3.482115 4.428582 23 O 5.143181 3.472763 4.453168 2.435519 2.813159 11 12 13 14 15 11 H 0.000000 12 H 4.853966 0.000000 13 C 2.214893 3.535213 0.000000 14 H 2.489535 4.203678 1.079161 0.000000 15 H 2.580179 4.200081 1.085318 1.727464 0.000000 16 C 3.527136 2.214960 1.558186 2.201857 2.167651 17 H 4.206954 2.509551 2.197018 2.356457 2.867883 18 H 4.175024 2.556112 2.163407 2.896191 2.254594 19 C 4.588611 2.806254 3.596338 3.539418 4.635734 20 C 3.134490 4.324261 2.893827 2.383460 3.902491 21 O 4.229786 3.836306 3.277083 2.812227 4.290370 22 O 5.704116 2.871761 4.475219 4.459304 5.438000 23 O 3.241576 5.415430 3.309527 2.518224 4.136489 16 17 18 19 20 16 C 0.000000 17 H 1.080774 0.000000 18 H 1.084678 1.734667 0.000000 19 C 2.947368 2.507099 3.921178 0.000000 20 C 3.348321 3.183306 4.403300 2.290931 0.000000 21 O 3.117236 2.548456 4.128649 1.392924 1.398046 22 O 3.495473 2.872034 4.281860 1.191084 3.419461 23 O 4.121918 3.950492 5.094800 3.416836 1.191528 21 22 23 21 O 0.000000 22 O 2.267343 0.000000 23 O 2.265998 4.480629 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.193859 -0.978771 -0.556192 2 6 0 -1.150490 -1.414401 0.282124 3 6 0 -1.568319 1.261832 -0.052064 4 6 0 -2.377051 0.391955 -0.725754 5 1 0 -2.666720 -1.671681 -1.225064 6 1 0 -2.993476 0.746449 -1.529025 7 6 0 0.419294 -0.711438 -1.115171 8 1 0 0.129629 -1.396685 -1.878831 9 6 0 0.345301 0.659658 -1.173431 10 1 0 0.030897 1.239198 -1.994850 11 1 0 -1.579324 2.306914 -0.311998 12 1 0 -0.881166 -2.456013 0.310963 13 6 0 -1.057276 0.922644 1.336338 14 1 0 -0.170371 1.490805 1.571245 15 1 0 -1.818569 1.258226 2.033282 16 6 0 -0.836319 -0.607533 1.530454 17 1 0 0.154731 -0.818957 1.906208 18 1 0 -1.532536 -0.964298 2.281804 19 6 0 1.513897 -1.079974 -0.184266 20 6 0 1.354072 1.204731 -0.238484 21 8 0 1.969277 0.110663 0.377204 22 8 0 1.966352 -2.141139 0.112206 23 8 0 1.643296 2.327204 0.037458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2018021 0.9021057 0.6874211 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1724476503 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.601701415 A.U. after 17 cycles Convg = 0.6833D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000392302 0.004577392 0.027169101 2 6 0.000822743 -0.007545859 -0.028675707 3 6 0.008640728 -0.003727322 0.006278092 4 6 -0.006769005 0.000223683 -0.002412785 5 1 0.000050423 0.000275658 0.000214671 6 1 -0.000250310 -0.000200189 -0.000258555 7 6 -0.006444339 0.003858054 0.001128015 8 1 0.002037373 0.000181874 0.001063058 9 6 -0.000440256 0.004953244 0.004782394 10 1 0.002489951 -0.003491355 -0.007527814 11 1 -0.001745194 0.001426947 0.001174490 12 1 0.001361841 -0.000226785 -0.001604146 13 6 0.000774411 0.000787303 -0.001467302 14 1 -0.000292481 0.000235891 -0.000727043 15 1 -0.001085638 0.000120534 -0.000229352 16 6 -0.001072213 -0.000006334 0.001020660 17 1 0.000123169 -0.000712614 -0.001207988 18 1 0.000680453 0.000441933 0.000658961 19 6 0.001863585 -0.000708687 0.000011339 20 6 -0.000988773 0.000083688 -0.000932616 21 8 0.000182626 0.000267216 0.000963770 22 8 -0.000300372 0.000054137 0.000054638 23 8 0.000753581 -0.000868410 0.000524119 ------------------------------------------------------------------- Cartesian Forces: Max 0.028675707 RMS 0.005430514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024747002 RMS 0.002160980 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04025 -0.00360 0.00301 0.00498 0.00833 Eigenvalues --- 0.01176 0.01240 0.01363 0.01620 0.01760 Eigenvalues --- 0.01948 0.02055 0.02534 0.02597 0.03203 Eigenvalues --- 0.03263 0.03606 0.03847 0.04020 0.04073 Eigenvalues --- 0.04660 0.04827 0.06254 0.06542 0.06574 Eigenvalues --- 0.07320 0.07570 0.07780 0.08888 0.09046 Eigenvalues --- 0.09876 0.11762 0.12234 0.12306 0.12836 Eigenvalues --- 0.14004 0.16370 0.19180 0.20209 0.22238 Eigenvalues --- 0.23277 0.23551 0.24167 0.24242 0.25176 Eigenvalues --- 0.25901 0.26946 0.29151 0.29298 0.29773 Eigenvalues --- 0.30276 0.30576 0.30728 0.31529 0.33111 Eigenvalues --- 0.35354 0.35510 0.37379 0.42275 0.46109 Eigenvalues --- 0.55855 0.85605 0.87016 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R10 1 0.43139 0.43130 0.26852 0.24521 0.21865 R5 D60 D66 D81 D72 1 0.21540 -0.14411 0.13794 -0.12182 0.11867 RFO step: Lambda0=2.924791477D-05 Lambda=-5.58523941D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06809069 RMS(Int)= 0.00244138 Iteration 2 RMS(Cart)= 0.00284159 RMS(Int)= 0.00071322 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00071321 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65986 -0.02475 0.00000 -0.13892 -0.13884 2.52102 R2 2.63290 0.00087 0.00000 0.00907 0.00910 2.64200 R3 2.02748 -0.00024 0.00000 0.00109 0.00109 2.02857 R4 4.18770 -0.00078 0.00000 -0.05488 -0.05480 4.13290 R5 4.74647 -0.00129 0.00000 -0.03761 -0.03778 4.70869 R6 2.03383 -0.00075 0.00000 -0.00102 0.00007 2.03390 R7 2.87093 0.00073 0.00000 0.01208 0.01212 2.88305 R8 2.58042 0.00503 0.00000 0.01005 0.01001 2.59044 R9 4.34309 -0.00217 0.00000 0.04915 0.04917 4.39226 R10 4.75536 0.00112 0.00000 -0.03444 -0.03580 4.71957 R11 2.03520 -0.00141 0.00000 -0.00627 -0.00522 2.02998 R12 2.86832 -0.00253 0.00000 -0.00977 -0.00937 2.85895 R13 2.02729 0.00029 0.00000 0.00080 0.00080 2.02809 R14 2.01471 -0.00112 0.00000 -0.01072 -0.01012 2.00458 R15 2.59710 0.00082 0.00000 -0.00974 -0.00994 2.58716 R16 4.91641 -0.00145 0.00000 -0.12167 -0.12225 4.79416 R17 2.80327 0.00049 0.00000 -0.00023 -0.00016 2.80312 R18 1.99045 0.00698 0.00000 0.04448 0.04553 2.03598 R19 5.05646 -0.00119 0.00000 0.05498 0.05503 5.11149 R20 2.79581 -0.00033 0.00000 -0.00758 -0.00744 2.78836 R21 2.03932 -0.00073 0.00000 0.00035 0.00035 2.03966 R22 2.05095 0.00001 0.00000 0.00030 0.00030 2.05125 R23 2.94454 -0.00060 0.00000 0.00847 0.00904 2.95359 R24 2.04237 -0.00108 0.00000 -0.00781 -0.00781 2.03456 R25 2.04975 0.00004 0.00000 -0.00084 -0.00084 2.04890 R26 2.63224 0.00044 0.00000 -0.00296 -0.00326 2.62899 R27 2.25082 0.00026 0.00000 0.00093 0.00093 2.25175 R28 2.64192 0.00051 0.00000 0.00530 0.00502 2.64695 R29 2.25166 0.00066 0.00000 0.00158 0.00158 2.25325 A1 2.06512 0.00406 0.00000 0.01482 0.01434 2.07946 A2 2.09223 -0.00204 0.00000 0.00214 0.00208 2.09431 A3 2.09620 -0.00185 0.00000 -0.02399 -0.02394 2.07226 A4 1.62220 0.00137 0.00000 0.01223 0.01252 1.63471 A5 1.43356 0.00066 0.00000 -0.01483 -0.01425 1.41932 A6 2.09554 -0.00079 0.00000 0.00666 0.00606 2.10160 A7 2.06952 0.00119 0.00000 0.02933 0.02850 2.09802 A8 1.77536 -0.00061 0.00000 -0.01639 -0.01713 1.75823 A9 1.47298 0.00031 0.00000 -0.01470 -0.01460 1.45838 A10 2.21154 -0.00074 0.00000 -0.01401 -0.01492 2.19662 A11 2.02666 -0.00066 0.00000 -0.01507 -0.01481 2.01185 A12 1.65640 -0.00151 0.00000 -0.01190 -0.01223 1.64418 A13 1.56056 -0.00044 0.00000 0.01382 0.01466 1.57521 A14 2.08638 0.00254 0.00000 0.00508 0.00476 2.09114 A15 2.10405 -0.00313 0.00000 -0.03284 -0.03366 2.07039 A16 1.67842 0.00141 0.00000 0.00990 0.00970 1.68812 A17 1.39884 -0.00045 0.00000 -0.02074 -0.02100 1.37784 A18 2.08314 0.00281 0.00000 0.01675 0.01608 2.09922 A19 2.02757 0.00029 0.00000 0.02547 0.02675 2.05432 A20 2.08153 -0.00159 0.00000 0.00107 0.00052 2.08205 A21 2.08492 0.00058 0.00000 -0.00815 -0.00831 2.07660 A22 2.09350 0.00097 0.00000 -0.00002 0.00005 2.09355 A23 1.88080 -0.00049 0.00000 -0.01136 -0.01233 1.86847 A24 1.61902 0.00149 0.00000 0.00167 0.00249 1.62152 A25 2.20960 -0.00035 0.00000 -0.00070 0.00035 2.20995 A26 1.39574 0.00039 0.00000 0.02605 0.02662 1.42236 A27 2.08323 0.00102 0.00000 0.00147 0.00125 2.08448 A28 2.29871 -0.00055 0.00000 -0.00217 -0.00427 2.29444 A29 1.89039 -0.00098 0.00000 -0.00093 -0.00159 1.88880 A30 1.42857 0.00139 0.00000 -0.02922 -0.02875 1.39983 A31 1.86037 -0.00011 0.00000 0.00178 0.00053 1.86090 A32 1.73438 -0.00011 0.00000 0.01612 0.01676 1.75115 A33 2.21186 -0.00047 0.00000 0.00301 0.00252 2.21438 A34 2.26432 -0.00045 0.00000 -0.01062 -0.01297 2.25135 A35 1.87975 0.00077 0.00000 0.00208 0.00195 1.88169 A36 1.26363 0.00011 0.00000 -0.06490 -0.06413 1.19950 A37 2.08706 -0.00030 0.00000 0.01542 0.01501 2.10207 A38 1.63101 0.00012 0.00000 0.04388 0.04429 1.67531 A39 1.93710 -0.00044 0.00000 0.00237 0.00350 1.94060 A40 1.85680 0.00130 0.00000 -0.00391 -0.00345 1.85336 A41 1.96183 -0.00146 0.00000 -0.00728 -0.01017 1.95166 A42 1.84825 -0.00006 0.00000 0.00691 0.00649 1.85474 A43 1.95343 0.00151 0.00000 0.01327 0.01423 1.96766 A44 1.89981 -0.00078 0.00000 -0.01184 -0.01116 1.88866 A45 1.97128 0.00079 0.00000 -0.00103 -0.00428 1.96701 A46 1.95132 -0.00001 0.00000 -0.00168 -0.00075 1.95057 A47 1.83564 -0.00015 0.00000 0.01191 0.01294 1.84857 A48 1.94491 -0.00035 0.00000 0.00722 0.00841 1.95332 A49 1.89471 -0.00049 0.00000 -0.01146 -0.01064 1.88407 A50 1.85814 0.00016 0.00000 -0.00556 -0.00609 1.85205 A51 1.85650 0.00062 0.00000 -0.00146 -0.00168 1.85482 A52 2.28874 -0.00048 0.00000 -0.00324 -0.00312 2.28562 A53 2.13770 -0.00014 0.00000 0.00467 0.00475 2.14245 A54 1.86505 -0.00009 0.00000 -0.00036 -0.00044 1.86461 A55 2.29019 0.00035 0.00000 0.00372 0.00373 2.29391 A56 2.12753 -0.00026 0.00000 -0.00299 -0.00300 2.12453 A57 1.92575 -0.00032 0.00000 -0.00566 -0.00608 1.91967 D1 -1.19817 -0.00034 0.00000 -0.01262 -0.01233 -1.21050 D2 -1.59405 0.00016 0.00000 -0.00093 0.00016 -1.59388 D3 -2.96975 -0.00081 0.00000 0.02732 0.02811 -2.94164 D4 0.63528 -0.00002 0.00000 -0.01864 -0.01888 0.61640 D5 1.68466 0.00015 0.00000 -0.04628 -0.04656 1.63810 D6 1.28878 0.00065 0.00000 -0.03458 -0.03406 1.25472 D7 -0.08693 -0.00032 0.00000 -0.00634 -0.00612 -0.09304 D8 -2.76508 0.00047 0.00000 -0.05230 -0.05310 -2.81818 D9 -0.02940 0.00057 0.00000 -0.01798 -0.01823 -0.04763 D10 2.88219 0.00052 0.00000 -0.05260 -0.05307 2.82912 D11 -2.91162 0.00011 0.00000 0.01174 0.01167 -2.89995 D12 -0.00003 0.00006 0.00000 -0.02288 -0.02317 -0.02320 D13 1.14873 0.00116 0.00000 0.06661 0.06727 1.21601 D14 3.07257 0.00057 0.00000 0.06429 0.06439 3.13696 D15 -0.94544 -0.00033 0.00000 0.03584 0.03759 -0.90785 D16 0.97839 -0.00092 0.00000 0.03353 0.03471 1.01311 D17 -0.59501 -0.00077 0.00000 0.09907 0.09952 -0.49549 D18 -2.80529 -0.00093 0.00000 0.09150 0.09221 -2.71308 D19 1.46840 -0.00103 0.00000 0.09211 0.09241 1.56081 D20 1.14940 0.00085 0.00000 0.11281 0.11263 1.26203 D21 -1.06088 0.00070 0.00000 0.10524 0.10532 -0.95556 D22 -3.07037 0.00059 0.00000 0.10585 0.10552 -2.96485 D23 1.18923 0.00069 0.00000 0.09348 0.09287 1.28210 D24 -1.02106 0.00054 0.00000 0.08591 0.08557 -0.93549 D25 -3.03055 0.00044 0.00000 0.08652 0.08577 -2.94478 D26 2.99205 0.00004 0.00000 0.04979 0.05009 3.04214 D27 0.78177 -0.00011 0.00000 0.04222 0.04279 0.82455 D28 -1.22772 -0.00021 0.00000 0.04283 0.04299 -1.18474 D29 1.15678 -0.00047 0.00000 -0.02183 -0.02206 1.13472 D30 -1.75366 -0.00037 0.00000 0.01404 0.01424 -1.73942 D31 1.57831 0.00130 0.00000 -0.00235 -0.00351 1.57480 D32 -1.33213 0.00141 0.00000 0.03352 0.03279 -1.29934 D33 2.94520 0.00021 0.00000 -0.01896 -0.01987 2.92533 D34 0.03476 0.00031 0.00000 0.01691 0.01643 0.05119 D35 -0.59079 -0.00060 0.00000 -0.01984 -0.02001 -0.61079 D36 2.78196 -0.00050 0.00000 0.01604 0.01629 2.79825 D37 -0.88167 0.00361 0.00000 0.08414 0.08364 -0.79803 D38 -2.83228 0.00285 0.00000 0.07512 0.07479 -2.75749 D39 1.23884 0.00039 0.00000 0.05018 0.04871 1.28756 D40 -0.71176 -0.00037 0.00000 0.04116 0.03986 -0.67190 D41 2.76425 -0.00083 0.00000 0.10539 0.10489 2.86914 D42 -1.51622 -0.00041 0.00000 0.11255 0.11238 -1.40384 D43 0.56154 -0.00135 0.00000 0.09150 0.09110 0.65264 D44 1.02907 0.00073 0.00000 0.12014 0.12029 1.14937 D45 3.03178 0.00116 0.00000 0.12731 0.12779 -3.12362 D46 -1.17364 0.00021 0.00000 0.10625 0.10650 -1.06714 D47 0.86946 -0.00001 0.00000 0.09836 0.09845 0.96791 D48 2.87216 0.00041 0.00000 0.10553 0.10595 2.97812 D49 -1.33326 -0.00054 0.00000 0.08448 0.08466 -1.24859 D50 -0.75903 -0.00109 0.00000 0.10067 0.10036 -0.65867 D51 1.24368 -0.00066 0.00000 0.10784 0.10785 1.35153 D52 -2.96174 -0.00161 0.00000 0.08679 0.08657 -2.87517 D53 -0.15696 0.00113 0.00000 -0.06002 -0.05984 -0.21680 D54 -1.93570 0.00126 0.00000 0.00827 0.00854 -1.92716 D55 -0.23482 0.00060 0.00000 -0.09930 -0.09782 -0.33264 D56 1.69084 0.00127 0.00000 -0.04033 -0.03996 1.65088 D57 1.72928 0.00046 0.00000 -0.05719 -0.05758 1.67169 D58 -0.04947 0.00058 0.00000 0.01109 0.01080 -0.03867 D59 1.65141 -0.00007 0.00000 -0.09648 -0.09556 1.55585 D60 -2.70611 0.00059 0.00000 -0.03751 -0.03770 -2.74381 D61 -0.22190 0.00083 0.00000 -0.09990 -0.10053 -0.32242 D62 -2.00064 0.00096 0.00000 -0.03162 -0.03215 -2.03278 D63 -0.29976 0.00031 0.00000 -0.13919 -0.13850 -0.43826 D64 1.62590 0.00097 0.00000 -0.08021 -0.08064 1.54526 D65 -1.88777 0.00002 0.00000 -0.05713 -0.05730 -1.94506 D66 2.61668 0.00015 0.00000 0.01115 0.01108 2.62776 D67 -1.96563 -0.00051 0.00000 -0.09642 -0.09527 -2.06090 D68 -0.03997 0.00016 0.00000 -0.03745 -0.03741 -0.07738 D69 -1.81852 0.00002 0.00000 0.06580 0.06633 -1.75219 D70 1.29869 0.00017 0.00000 0.06440 0.06466 1.36334 D71 2.80307 -0.00089 0.00000 0.05356 0.05388 2.85696 D72 -0.36290 -0.00074 0.00000 0.05216 0.05221 -0.31070 D73 0.09673 -0.00012 0.00000 0.05413 0.05383 0.15056 D74 -3.06925 0.00003 0.00000 0.05273 0.05216 -3.01710 D75 -2.19563 0.00012 0.00000 0.06572 0.06708 -2.12855 D76 0.92157 0.00027 0.00000 0.06432 0.06541 0.98698 D77 1.90456 -0.00006 0.00000 0.01693 0.01623 1.92079 D78 -1.20564 -0.00032 0.00000 0.00286 0.00234 -1.20330 D79 -0.03073 -0.00012 0.00000 0.00784 0.00816 -0.02256 D80 -3.14092 -0.00038 0.00000 -0.00623 -0.00573 3.13653 D81 -2.72827 -0.00003 0.00000 -0.03294 -0.03284 -2.76111 D82 0.44472 -0.00029 0.00000 -0.04701 -0.04674 0.39799 D83 2.30361 -0.00027 0.00000 0.01868 0.01755 2.32116 D84 -0.80658 -0.00053 0.00000 0.00461 0.00366 -0.80293 D85 0.02235 -0.00105 0.00000 -0.14125 -0.14092 -0.11857 D86 2.23604 -0.00072 0.00000 -0.13841 -0.13848 2.09755 D87 -2.00625 -0.00102 0.00000 -0.14803 -0.14761 -2.15386 D88 -2.17152 -0.00050 0.00000 -0.14923 -0.14885 -2.32037 D89 0.04217 -0.00017 0.00000 -0.14639 -0.14641 -0.10424 D90 2.08307 -0.00047 0.00000 -0.15601 -0.15554 1.92753 D91 2.07477 -0.00082 0.00000 -0.15809 -0.15811 1.91666 D92 -1.99473 -0.00049 0.00000 -0.15525 -0.15567 -2.15040 D93 0.04617 -0.00079 0.00000 -0.16487 -0.16479 -0.11863 D94 -0.11769 0.00001 0.00000 -0.04910 -0.04843 -0.16613 D95 3.04567 -0.00012 0.00000 -0.04772 -0.04680 2.99886 D96 0.09451 0.00003 0.00000 0.02717 0.02661 0.12111 D97 -3.07490 0.00027 0.00000 0.03978 0.03899 -3.03591 Item Value Threshold Converged? Maximum Force 0.024747 0.000450 NO RMS Force 0.002161 0.000300 NO Maximum Displacement 0.260436 0.001800 NO RMS Displacement 0.068161 0.001200 NO Predicted change in Energy=-4.552975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028887 -0.137354 0.246500 2 6 0 0.011729 0.058731 1.565966 3 6 0 2.407951 0.081719 0.280718 4 6 0 1.256053 -0.156819 -0.423073 5 1 0 -0.834937 -0.540003 -0.247496 6 1 0 1.307084 -0.592309 -1.402638 7 6 0 0.910127 -1.885680 2.007849 8 1 0 0.119480 -2.430652 1.557145 9 6 0 2.210862 -1.832651 1.584034 10 1 0 2.640747 -2.360420 0.748905 11 1 0 3.361261 -0.124373 -0.169468 12 1 0 -0.891039 -0.103193 2.129166 13 6 0 2.368424 1.076404 1.419964 14 1 0 3.236225 0.977875 2.054154 15 1 0 2.434058 2.059938 0.965421 16 6 0 1.025916 0.994837 2.216142 17 1 0 1.187346 0.750786 3.252257 18 1 0 0.571165 1.979044 2.206112 19 6 0 0.889225 -1.647240 3.471756 20 6 0 3.046910 -1.453587 2.739259 21 8 0 2.179725 -1.264061 3.822790 22 8 0 -0.000423 -1.715141 4.261544 23 8 0 4.223851 -1.292678 2.842488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334067 0.000000 3 C 2.389375 2.719241 0.000000 4 C 1.398086 2.356073 1.370800 0.000000 5 H 1.073476 2.089011 3.343931 2.133049 0.000000 6 H 2.135516 3.303696 2.121299 1.073221 2.434203 7 C 2.633549 2.187034 3.016143 3.003000 3.153201 8 H 2.642956 2.491730 3.630203 3.222325 2.782480 9 C 3.069861 2.900662 2.324283 2.783622 3.781842 10 H 3.466446 3.664917 2.497486 2.854254 4.048100 11 H 3.358261 3.776854 1.074217 2.120677 4.217454 12 H 2.095677 1.076292 3.786065 3.335687 2.417121 13 C 2.885076 2.571184 1.512892 2.480926 3.956605 14 H 3.846865 3.388293 2.152721 3.368274 4.916900 15 H 3.336134 3.198931 2.093526 2.868732 4.349390 16 C 2.481011 1.525647 2.547483 2.888725 3.447901 17 H 3.341467 2.169008 3.281398 3.786360 4.243117 18 H 2.934840 2.100085 3.268144 3.455951 3.787204 19 C 3.663634 2.704141 3.934279 4.186360 4.246357 20 C 4.129744 3.588322 2.968140 3.858642 4.982377 21 O 4.322664 3.397535 3.795982 4.484028 5.116607 22 O 4.314030 3.226905 4.987579 5.094383 4.733794 23 O 5.066721 4.604106 3.427700 4.556522 5.975438 6 7 8 9 10 6 H 0.000000 7 C 3.669033 0.000000 8 H 3.681063 1.060779 0.000000 9 C 3.357897 1.369066 2.175363 0.000000 10 H 3.087719 2.192114 2.648579 1.077396 0.000000 11 H 2.441172 3.721689 4.336965 2.704885 2.522391 12 H 4.188630 2.536962 2.601042 3.593046 4.412902 13 C 3.446466 3.353533 4.168455 2.917935 3.512299 14 H 4.258694 3.689556 4.645339 3.028438 3.633522 15 H 3.729905 4.356252 5.086533 3.947752 4.430482 16 C 3.961522 2.890359 3.604148 3.130231 4.002276 17 H 4.846266 2.928542 3.759693 3.241095 4.249559 18 H 4.491827 3.884623 4.480022 4.195784 5.023701 19 C 5.004718 1.483346 2.207256 2.311838 3.315173 20 C 4.574287 2.299458 3.304830 1.475538 2.224595 21 O 5.340210 2.300500 3.276994 2.310041 3.295954 22 O 5.920581 2.436663 2.800019 3.474571 4.441936 23 O 5.197994 3.468291 4.448927 2.434626 2.833617 11 12 13 14 15 11 H 0.000000 12 H 4.833862 0.000000 13 C 2.225733 3.538151 0.000000 14 H 2.484970 4.267158 1.079344 0.000000 15 H 2.630379 4.133970 1.085475 1.731956 0.000000 16 C 3.521023 2.210870 1.562972 2.216303 2.163703 17 H 4.147290 2.512031 2.204148 2.384308 2.915097 18 H 4.225207 2.545520 2.159381 2.850961 2.239694 19 C 4.657102 2.712189 3.717004 3.795950 4.734068 20 C 3.213459 4.207519 2.932872 2.533222 3.983334 21 O 4.316600 3.693990 3.359607 3.044756 4.390696 22 O 5.784923 2.817553 4.634516 4.754029 5.571566 23 O 3.343782 5.299604 3.328474 2.598516 4.238723 16 17 18 19 20 16 C 0.000000 17 H 1.076641 0.000000 18 H 1.084233 1.727054 0.000000 19 C 2.928451 2.426435 3.853953 0.000000 20 C 3.217585 2.929233 4.265737 2.286845 0.000000 21 O 3.002535 2.317312 3.964699 1.391201 1.400704 22 O 3.546974 2.917234 4.265972 1.191574 3.416431 23 O 3.981435 3.682936 4.944821 3.411953 1.192366 21 22 23 21 O 0.000000 22 O 2.269146 0.000000 23 O 2.267215 4.476236 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.063988 -1.172986 -0.457072 2 6 0 -1.039684 -1.421262 0.360788 3 6 0 -1.692365 1.167786 -0.154096 4 6 0 -2.392638 0.153193 -0.753521 5 1 0 -2.450901 -1.953180 -1.084722 6 1 0 -3.004015 0.358089 -1.611448 7 6 0 0.457533 -0.735131 -1.078198 8 1 0 0.190933 -1.459841 -1.805502 9 6 0 0.316577 0.622231 -1.187930 10 1 0 -0.055074 1.166839 -2.040022 11 1 0 -1.794682 2.173937 -0.516219 12 1 0 -0.651560 -2.420204 0.460184 13 6 0 -1.216399 0.977556 1.269319 14 1 0 -0.464196 1.706462 1.529839 15 1 0 -2.072145 1.183296 1.904636 16 6 0 -0.752327 -0.491024 1.535386 17 1 0 0.279776 -0.537708 1.838269 18 1 0 -1.328274 -0.877665 2.368666 19 6 0 1.583395 -1.011193 -0.152704 20 6 0 1.272786 1.252048 -0.257229 21 8 0 1.938751 0.212817 0.404935 22 8 0 2.120933 -2.033469 0.140302 23 8 0 1.504415 2.397235 -0.019253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2124085 0.9052145 0.6884261 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.4578944806 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.600169106 A.U. after 16 cycles Convg = 0.4592D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000731397 -0.007646256 -0.037500051 2 6 -0.005533725 0.012618314 0.039738223 3 6 -0.007271796 -0.000470435 -0.004914913 4 6 0.008892448 -0.001271986 -0.001853756 5 1 -0.000439733 0.000984679 -0.000908508 6 1 -0.000021551 0.000646601 -0.000411978 7 6 0.002522146 -0.002970283 0.004263376 8 1 -0.001070479 -0.001996372 -0.000489520 9 6 0.004332087 -0.007691211 -0.010521293 10 1 -0.004117407 0.005695882 0.008883893 11 1 -0.000128695 0.001522631 0.000916510 12 1 0.000584099 0.001595398 -0.000926614 13 6 0.000057031 0.000899398 0.000519207 14 1 -0.001236725 -0.001509963 0.001969750 15 1 0.000265619 -0.000233582 -0.000080276 16 6 -0.000721966 0.001600655 -0.000359866 17 1 0.001462972 -0.000080536 -0.000656276 18 1 -0.000686401 -0.000307427 -0.000359322 19 6 -0.000666071 0.000443661 0.000820422 20 6 0.003956788 0.001743730 0.000524593 21 8 0.001561519 -0.003995324 0.002498628 22 8 0.000743277 0.000577479 -0.000881899 23 8 -0.001752041 -0.000155052 -0.000270330 ------------------------------------------------------------------- Cartesian Forces: Max 0.039738223 RMS 0.007446355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036528852 RMS 0.003155835 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04034 -0.00504 0.00265 0.00628 0.00889 Eigenvalues --- 0.01193 0.01239 0.01362 0.01618 0.01763 Eigenvalues --- 0.01966 0.02060 0.02538 0.02590 0.03198 Eigenvalues --- 0.03252 0.03614 0.03843 0.04020 0.04072 Eigenvalues --- 0.04641 0.04836 0.06299 0.06487 0.06497 Eigenvalues --- 0.07268 0.07558 0.07781 0.08859 0.09011 Eigenvalues --- 0.09866 0.11729 0.12109 0.12227 0.12861 Eigenvalues --- 0.13972 0.16355 0.19140 0.20179 0.22166 Eigenvalues --- 0.23234 0.23525 0.24158 0.24172 0.25123 Eigenvalues --- 0.26279 0.26931 0.29154 0.29296 0.29779 Eigenvalues --- 0.30235 0.30566 0.30872 0.31903 0.34728 Eigenvalues --- 0.35355 0.35819 0.37358 0.42386 0.46047 Eigenvalues --- 0.55780 0.85600 0.87022 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 -0.43373 -0.42982 -0.26294 -0.24757 -0.21470 R10 D60 D66 D81 D72 1 -0.21434 0.14602 -0.13706 0.12144 -0.12109 RFO step: Lambda0=3.089456832D-05 Lambda=-8.12247552D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.928 Iteration 1 RMS(Cart)= 0.05326931 RMS(Int)= 0.00177699 Iteration 2 RMS(Cart)= 0.00201583 RMS(Int)= 0.00049494 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00049494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52102 0.03653 0.00000 0.14460 0.14444 2.66547 R2 2.64200 0.00093 0.00000 -0.00361 -0.00332 2.63868 R3 2.02857 0.00040 0.00000 -0.00078 -0.00078 2.02779 R4 4.13290 0.00404 0.00000 0.08238 0.08173 4.21463 R5 4.70869 0.00232 0.00000 0.07112 0.07114 4.77982 R6 2.03390 -0.00249 0.00000 -0.01380 -0.01374 2.02015 R7 2.88305 -0.00191 0.00000 -0.02107 -0.02106 2.86200 R8 2.59044 -0.00290 0.00000 -0.00143 -0.00105 2.58939 R9 4.39226 0.00368 0.00000 -0.07040 -0.07034 4.32192 R10 4.71957 -0.00195 0.00000 -0.09450 -0.09404 4.62553 R11 2.02998 -0.00101 0.00000 -0.00362 -0.00354 2.02644 R12 2.85895 0.00306 0.00000 0.00637 0.00627 2.86522 R13 2.02809 0.00011 0.00000 0.00055 0.00055 2.02865 R14 2.00458 0.00071 0.00000 0.00684 0.00687 2.01146 R15 2.58716 0.00358 0.00000 0.01905 0.01877 2.60593 R16 4.79416 0.00282 0.00000 0.09749 0.09753 4.89169 R17 2.80312 0.00105 0.00000 0.00373 0.00368 2.80680 R18 2.03598 -0.00914 0.00000 -0.03920 -0.03946 1.99653 R19 5.11149 0.00072 0.00000 -0.08260 -0.08266 5.02883 R20 2.78836 0.00246 0.00000 0.01536 0.01536 2.80373 R21 2.03966 0.00030 0.00000 0.00292 0.00292 2.04259 R22 2.05125 -0.00016 0.00000 -0.00155 -0.00155 2.04970 R23 2.95359 -0.00032 0.00000 -0.00337 -0.00338 2.95021 R24 2.03456 -0.00039 0.00000 -0.00308 -0.00308 2.03147 R25 2.04890 0.00001 0.00000 -0.00056 -0.00056 2.04835 R26 2.62899 0.00094 0.00000 0.00847 0.00852 2.63751 R27 2.25175 -0.00117 0.00000 -0.00182 -0.00182 2.24993 R28 2.64695 0.00039 0.00000 -0.00373 -0.00366 2.64328 R29 2.25325 -0.00177 0.00000 -0.00313 -0.00313 2.25012 A1 2.07946 -0.00542 0.00000 -0.01027 -0.01081 2.06866 A2 2.09431 0.00319 0.00000 -0.00459 -0.00416 2.09015 A3 2.07226 0.00215 0.00000 0.01481 0.01510 2.08736 A4 1.63471 -0.00157 0.00000 -0.00250 -0.00247 1.63224 A5 1.41932 -0.00052 0.00000 -0.00583 -0.00555 1.41376 A6 2.10160 0.00202 0.00000 -0.00159 -0.00126 2.10034 A7 2.09802 -0.00193 0.00000 0.00339 0.00233 2.10035 A8 1.75823 0.00080 0.00000 -0.03509 -0.03537 1.72286 A9 1.45838 0.00001 0.00000 0.02471 0.02488 1.48325 A10 2.19662 0.00076 0.00000 -0.04005 -0.04036 2.15626 A11 2.01185 0.00017 0.00000 0.00628 0.00678 2.01863 A12 1.64418 0.00331 0.00000 0.04266 0.04290 1.68708 A13 1.57521 0.00100 0.00000 0.04127 0.04154 1.61675 A14 2.09114 -0.00200 0.00000 0.01535 0.01478 2.10593 A15 2.07039 0.00364 0.00000 -0.00101 -0.00264 2.06775 A16 1.68812 -0.00169 0.00000 0.01937 0.01892 1.70704 A17 1.37784 0.00141 0.00000 -0.00419 -0.00430 1.37355 A18 2.09922 -0.00321 0.00000 0.01631 0.01567 2.11489 A19 2.05432 -0.00175 0.00000 -0.03455 -0.03393 2.02039 A20 2.08205 0.00080 0.00000 -0.01730 -0.01757 2.06448 A21 2.07660 -0.00033 0.00000 0.00678 0.00719 2.08380 A22 2.09355 -0.00030 0.00000 0.01436 0.01426 2.10781 A23 1.86847 0.00034 0.00000 -0.02407 -0.02467 1.84380 A24 1.62152 0.00080 0.00000 0.03801 0.03814 1.65966 A25 2.20995 0.00107 0.00000 0.00452 0.00443 2.21438 A26 1.42236 -0.00071 0.00000 0.00901 0.00899 1.43135 A27 2.08448 -0.00068 0.00000 0.00112 0.00094 2.08543 A28 2.29444 -0.00052 0.00000 -0.03817 -0.03854 2.25590 A29 1.88880 -0.00047 0.00000 -0.00828 -0.00797 1.88083 A30 1.39983 0.00115 0.00000 0.03761 0.03806 1.43789 A31 1.86090 -0.00030 0.00000 0.01407 0.01379 1.87469 A32 1.75115 0.00204 0.00000 0.02924 0.02939 1.78054 A33 2.21438 0.00073 0.00000 0.00255 0.00247 2.21686 A34 2.25135 0.00000 0.00000 0.02258 0.02234 2.27369 A35 1.88169 -0.00092 0.00000 0.00040 -0.00017 1.88153 A36 1.19950 0.00022 0.00000 -0.00870 -0.00864 1.19085 A37 2.10207 0.00000 0.00000 -0.01757 -0.01753 2.08454 A38 1.67531 0.00037 0.00000 0.01175 0.01178 1.68709 A39 1.94060 0.00042 0.00000 -0.00369 -0.00265 1.93795 A40 1.85336 -0.00174 0.00000 -0.00916 -0.00856 1.84480 A41 1.95166 0.00304 0.00000 0.00833 0.00565 1.95731 A42 1.85474 0.00096 0.00000 0.01994 0.01950 1.87424 A43 1.96766 -0.00326 0.00000 -0.01323 -0.01282 1.95484 A44 1.88866 0.00056 0.00000 -0.00124 0.00001 1.88866 A45 1.96701 -0.00045 0.00000 -0.01102 -0.01305 1.95396 A46 1.95057 0.00030 0.00000 -0.00004 0.00010 1.95067 A47 1.84857 0.00024 0.00000 0.01850 0.01910 1.86767 A48 1.95332 -0.00092 0.00000 -0.01959 -0.01945 1.93387 A49 1.88407 0.00080 0.00000 0.01774 0.01873 1.90280 A50 1.85205 0.00017 0.00000 -0.00173 -0.00197 1.85008 A51 1.85482 0.00094 0.00000 0.00795 0.00756 1.86238 A52 2.28562 -0.00048 0.00000 -0.00177 -0.00164 2.28398 A53 2.14245 -0.00045 0.00000 -0.00576 -0.00564 2.13681 A54 1.86461 0.00072 0.00000 0.00135 0.00103 1.86564 A55 2.29391 -0.00045 0.00000 -0.00454 -0.00448 2.28943 A56 2.12453 -0.00025 0.00000 0.00352 0.00358 2.12811 A57 1.91967 -0.00007 0.00000 0.00245 0.00216 1.92183 D1 -1.21050 0.00043 0.00000 0.03869 0.03833 -1.17217 D2 -1.59388 -0.00014 0.00000 0.04666 0.04613 -1.54776 D3 -2.94164 0.00076 0.00000 0.02037 0.01959 -2.92205 D4 0.61640 -0.00003 0.00000 -0.00344 -0.00430 0.61210 D5 1.63810 0.00046 0.00000 0.04100 0.04137 1.67947 D6 1.25472 -0.00011 0.00000 0.04897 0.04916 1.30388 D7 -0.09304 0.00079 0.00000 0.02268 0.02263 -0.07041 D8 -2.81818 0.00000 0.00000 -0.00113 -0.00126 -2.81945 D9 -0.04763 -0.00031 0.00000 -0.02910 -0.02841 -0.07605 D10 2.82912 0.00032 0.00000 -0.01079 -0.00956 2.81956 D11 -2.89995 -0.00053 0.00000 -0.02818 -0.02821 -2.92816 D12 -0.02320 0.00009 0.00000 -0.00986 -0.00935 -0.03255 D13 1.21601 -0.00162 0.00000 0.01122 0.01092 1.22693 D14 3.13696 -0.00179 0.00000 0.01158 0.01089 -3.13533 D15 -0.90785 0.00063 0.00000 0.01512 0.01545 -0.89240 D16 1.01311 0.00047 0.00000 0.01547 0.01542 1.02853 D17 -0.49549 0.00047 0.00000 0.09462 0.09406 -0.40144 D18 -2.71308 0.00183 0.00000 0.13023 0.13039 -2.58270 D19 1.56081 0.00134 0.00000 0.12168 0.12156 1.68237 D20 1.26203 -0.00150 0.00000 0.07061 0.06972 1.33175 D21 -0.95556 -0.00013 0.00000 0.10623 0.10605 -0.84951 D22 -2.96485 -0.00062 0.00000 0.09767 0.09723 -2.86762 D23 1.28210 -0.00137 0.00000 0.05923 0.05874 1.34084 D24 -0.93549 -0.00001 0.00000 0.09485 0.09507 -0.84042 D25 -2.94478 -0.00050 0.00000 0.08629 0.08625 -2.85853 D26 3.04214 -0.00074 0.00000 0.07374 0.07301 3.11516 D27 0.82455 0.00062 0.00000 0.10935 0.10934 0.93390 D28 -1.18474 0.00013 0.00000 0.10080 0.10052 -1.08422 D29 1.13472 0.00106 0.00000 0.02365 0.02437 1.15909 D30 -1.73942 0.00043 0.00000 0.00638 0.00642 -1.73300 D31 1.57480 -0.00126 0.00000 0.02427 0.02527 1.60007 D32 -1.29934 -0.00189 0.00000 0.00700 0.00733 -1.29202 D33 2.92533 0.00121 0.00000 0.04171 0.04336 2.96869 D34 0.05119 0.00057 0.00000 0.02444 0.02541 0.07661 D35 -0.61079 0.00051 0.00000 -0.02269 -0.02161 -0.63240 D36 2.79825 -0.00012 0.00000 -0.03996 -0.03955 2.75870 D37 -0.79803 -0.00585 0.00000 0.00440 0.00464 -0.79339 D38 -2.75749 -0.00556 0.00000 -0.01214 -0.01209 -2.76958 D39 1.28756 -0.00182 0.00000 0.01385 0.01402 1.30157 D40 -0.67190 -0.00153 0.00000 -0.00269 -0.00272 -0.67462 D41 2.86914 0.00125 0.00000 0.11118 0.11095 2.98009 D42 -1.40384 0.00162 0.00000 0.12776 0.12787 -1.27598 D43 0.65264 0.00288 0.00000 0.12521 0.12571 0.77834 D44 1.14937 -0.00235 0.00000 0.05099 0.05084 1.20021 D45 -3.12362 -0.00198 0.00000 0.06758 0.06776 -3.05586 D46 -1.06714 -0.00072 0.00000 0.06502 0.06560 -1.00154 D47 0.96791 -0.00057 0.00000 0.04176 0.04161 1.00952 D48 2.97812 -0.00020 0.00000 0.05834 0.05852 3.03664 D49 -1.24859 0.00105 0.00000 0.05579 0.05636 -1.19223 D50 -0.65867 0.00048 0.00000 0.05924 0.05976 -0.59891 D51 1.35153 0.00085 0.00000 0.07583 0.07667 1.42821 D52 -2.87517 0.00211 0.00000 0.07327 0.07451 -2.80066 D53 -0.21680 -0.00112 0.00000 -0.03770 -0.03773 -0.25453 D54 -1.92716 0.00013 0.00000 -0.03858 -0.03853 -1.96569 D55 -0.33264 0.00107 0.00000 -0.03213 -0.03219 -0.36483 D56 1.65088 0.00067 0.00000 0.00145 0.00157 1.65246 D57 1.67169 -0.00153 0.00000 -0.06166 -0.06174 1.60995 D58 -0.03867 -0.00027 0.00000 -0.06254 -0.06254 -0.10121 D59 1.55585 0.00066 0.00000 -0.05609 -0.05620 1.49965 D60 -2.74381 0.00027 0.00000 -0.02251 -0.02243 -2.76625 D61 -0.32242 -0.00100 0.00000 -0.03750 -0.03750 -0.35992 D62 -2.03278 0.00025 0.00000 -0.03838 -0.03830 -2.07108 D63 -0.43826 0.00119 0.00000 -0.03192 -0.03196 -0.47022 D64 1.54526 0.00079 0.00000 0.00165 0.00180 1.54707 D65 -1.94506 -0.00198 0.00000 -0.06783 -0.06783 -2.01289 D66 2.62776 -0.00073 0.00000 -0.06871 -0.06863 2.55913 D67 -2.06090 0.00021 0.00000 -0.06226 -0.06229 -2.12319 D68 -0.07738 -0.00018 0.00000 -0.02868 -0.02853 -0.10591 D69 -1.75219 -0.00117 0.00000 0.01395 0.01454 -1.73765 D70 1.36334 -0.00060 0.00000 0.03277 0.03332 1.39667 D71 2.85696 -0.00046 0.00000 -0.00349 -0.00348 2.85348 D72 -0.31070 0.00011 0.00000 0.01532 0.01531 -0.29539 D73 0.15056 -0.00060 0.00000 0.00082 0.00072 0.15128 D74 -3.01710 -0.00002 0.00000 0.01963 0.01950 -2.99759 D75 -2.12855 -0.00036 0.00000 0.03077 0.03067 -2.09788 D76 0.98698 0.00022 0.00000 0.04959 0.04946 1.03644 D77 1.92079 0.00119 0.00000 0.07434 0.07437 1.99516 D78 -1.20330 0.00010 0.00000 0.05189 0.05199 -1.15131 D79 -0.02256 0.00097 0.00000 0.04658 0.04663 0.02407 D80 3.13653 -0.00012 0.00000 0.02413 0.02425 -3.12240 D81 -2.76111 0.00123 0.00000 0.07795 0.07765 -2.68346 D82 0.39799 0.00014 0.00000 0.05550 0.05527 0.45325 D83 2.32116 0.00075 0.00000 0.07913 0.07905 2.40021 D84 -0.80293 -0.00034 0.00000 0.05668 0.05667 -0.74625 D85 -0.11857 0.00124 0.00000 -0.12850 -0.12836 -0.24693 D86 2.09755 0.00052 0.00000 -0.15377 -0.15396 1.94359 D87 -2.15386 0.00070 0.00000 -0.15605 -0.15610 -2.30996 D88 -2.32037 0.00082 0.00000 -0.11966 -0.11911 -2.43948 D89 -0.10424 0.00010 0.00000 -0.14494 -0.14472 -0.24896 D90 1.92753 0.00028 0.00000 -0.14722 -0.14686 1.78068 D91 1.91666 0.00119 0.00000 -0.13568 -0.13558 1.78108 D92 -2.15040 0.00047 0.00000 -0.16096 -0.16118 -2.31158 D93 -0.11863 0.00065 0.00000 -0.16324 -0.16332 -0.28195 D94 -0.16613 0.00119 0.00000 0.02842 0.02867 -0.13745 D95 2.99886 0.00068 0.00000 0.01148 0.01179 3.01066 D96 0.12111 -0.00141 0.00000 -0.04685 -0.04692 0.07420 D97 -3.03591 -0.00045 0.00000 -0.02715 -0.02716 -3.06307 Item Value Threshold Converged? Maximum Force 0.036529 0.000450 NO RMS Force 0.003156 0.000300 NO Maximum Displacement 0.250376 0.001800 NO RMS Displacement 0.053228 0.001200 NO Predicted change in Energy=-6.290965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027604 -0.102916 0.178697 2 6 0 0.004857 0.107480 1.573235 3 6 0 2.396061 0.043790 0.276305 4 6 0 1.264857 -0.179562 -0.464007 5 1 0 -0.851889 -0.462278 -0.320111 6 1 0 1.325533 -0.625304 -1.438719 7 6 0 0.900068 -1.884251 2.026862 8 1 0 0.109677 -2.419663 1.556119 9 6 0 2.211518 -1.806623 1.607679 10 1 0 2.655040 -2.331973 0.805480 11 1 0 3.366340 -0.158171 -0.133201 12 1 0 -0.900784 -0.027368 2.124990 13 6 0 2.348067 1.091150 1.371579 14 1 0 3.240870 1.057555 1.979936 15 1 0 2.338985 2.048569 0.861934 16 6 0 1.049699 0.983987 2.231840 17 1 0 1.278279 0.651558 3.228278 18 1 0 0.614180 1.970824 2.338605 19 6 0 0.884059 -1.703299 3.501003 20 6 0 3.040436 -1.428568 2.778678 21 8 0 2.175232 -1.325750 3.872935 22 8 0 0.001450 -1.823480 4.291011 23 8 0 4.210489 -1.232535 2.880367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410503 0.000000 3 C 2.375003 2.721018 0.000000 4 C 1.396330 2.412540 1.370245 0.000000 5 H 1.073061 2.154855 3.340808 2.140385 0.000000 6 H 2.138585 3.369425 2.129559 1.073513 2.453371 7 C 2.711100 2.230285 3.003297 3.040307 3.255709 8 H 2.696543 2.529374 3.596398 3.230078 2.876840 9 C 3.116744 2.921358 2.287060 2.799175 3.861102 10 H 3.502139 3.682913 2.447723 2.859560 4.130529 11 H 3.353728 3.779161 1.072345 2.127468 4.233305 12 H 2.157700 1.069020 3.780461 3.378768 2.483960 13 C 2.869374 2.549294 1.516209 2.481417 3.938867 14 H 3.862154 3.397032 2.154943 3.377565 4.934652 15 H 3.230818 3.118001 2.089344 2.806500 4.228861 16 C 2.537998 1.514503 2.553581 2.944101 3.495737 17 H 3.381325 2.157960 3.214493 3.784694 4.285944 18 H 3.051175 2.104546 3.337909 3.591960 3.890773 19 C 3.785824 2.787150 3.967008 4.264750 4.376593 20 C 4.194569 3.609331 2.974042 3.902269 5.068176 21 O 4.444662 3.471785 3.854887 4.577291 5.243156 22 O 4.457819 3.333905 5.033759 5.187375 4.882981 23 O 5.106034 4.603430 3.420862 4.579338 6.038545 6 7 8 9 10 6 H 0.000000 7 C 3.711633 0.000000 8 H 3.696902 1.064416 0.000000 9 C 3.385413 1.379001 2.190026 0.000000 10 H 3.117168 2.184527 2.655188 1.056516 0.000000 11 H 2.467282 3.705094 4.309757 2.661141 2.472344 12 H 4.244295 2.588573 2.658518 3.622124 4.438039 13 C 3.448124 3.373293 4.167763 2.910580 3.483170 14 H 4.264707 3.759757 4.698407 3.066212 3.634754 15 H 3.670107 4.346794 5.041508 3.928727 4.392292 16 C 4.017325 2.879443 3.595146 3.086569 3.950597 17 H 4.838747 2.831390 3.687023 3.088678 4.082509 18 H 4.638327 3.878210 4.488115 4.165915 5.002963 19 C 5.075217 1.485292 2.212559 2.314628 3.285947 20 C 4.623046 2.313882 3.326600 1.483668 2.204128 21 O 5.424599 2.312131 3.291018 2.316018 3.263737 22 O 6.001552 2.436715 2.801210 3.476343 4.410105 23 O 5.229359 3.480243 4.469850 2.438277 2.816618 11 12 13 14 15 11 H 0.000000 12 H 4.829584 0.000000 13 C 2.205004 3.517633 0.000000 14 H 2.441122 4.283853 1.080891 0.000000 15 H 2.629725 4.049806 1.084653 1.745117 0.000000 16 C 3.502109 2.199691 1.561182 2.206830 2.161536 17 H 4.039208 2.535054 2.187469 2.361135 2.945560 18 H 4.268117 2.516648 2.171481 2.803962 2.271906 19 C 4.664395 2.808526 3.806141 3.935799 4.812277 20 C 3.193613 4.233660 2.967874 2.618963 4.031925 21 O 4.339482 3.768684 3.482536 3.224775 4.525370 22 O 5.802533 2.954943 4.746026 4.912766 5.675862 23 O 3.308843 5.305481 3.338348 2.644891 4.282784 16 17 18 19 20 16 C 0.000000 17 H 1.075010 0.000000 18 H 1.083938 1.724241 0.000000 19 C 2.976528 2.403152 3.863053 0.000000 20 C 3.175293 2.763016 4.199552 2.290675 0.000000 21 O 3.048754 2.264918 3.957076 1.395709 1.398766 22 O 3.636053 2.980857 4.310924 1.190611 3.417388 23 O 3.914607 3.502671 4.846488 3.416422 1.190711 21 22 23 21 O 0.000000 22 O 2.268888 0.000000 23 O 2.266307 4.478296 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119931 -1.218298 -0.423769 2 6 0 -1.033460 -1.435235 0.449178 3 6 0 -1.716106 1.113010 -0.217443 4 6 0 -2.427467 0.092853 -0.792610 5 1 0 -2.516275 -2.036159 -0.994273 6 1 0 -3.033031 0.267445 -1.661656 7 6 0 0.479280 -0.761904 -1.044949 8 1 0 0.208005 -1.508607 -1.753347 9 6 0 0.299687 0.599791 -1.168141 10 1 0 -0.055829 1.120354 -2.015991 11 1 0 -1.806867 2.116981 -0.583131 12 1 0 -0.645169 -2.420727 0.593534 13 6 0 -1.300171 0.975504 1.234102 14 1 0 -0.615259 1.762157 1.517642 15 1 0 -2.207109 1.111019 1.813387 16 6 0 -0.726484 -0.441627 1.550191 17 1 0 0.327017 -0.389457 1.757705 18 1 0 -1.190968 -0.817113 2.454728 19 6 0 1.649421 -0.986241 -0.158081 20 6 0 1.253717 1.268155 -0.249236 21 8 0 1.996448 0.257927 0.370713 22 8 0 2.238220 -1.983762 0.117278 23 8 0 1.438403 2.420592 -0.013496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210598 0.8766929 0.6721214 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.5690524897 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.600228401 A.U. after 15 cycles Convg = 0.6787D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001402055 0.002299180 0.028062233 2 6 0.003127851 -0.009317570 -0.028759517 3 6 0.004228684 0.000030756 0.003481329 4 6 -0.004204814 -0.002829967 0.003980028 5 1 -0.000568370 0.001073910 0.000841338 6 1 0.000143709 0.001075884 -0.000045728 7 6 0.002355604 0.005400325 0.000522207 8 1 0.001812918 -0.001534621 0.001099215 9 6 -0.003243660 0.005598030 -0.000116284 10 1 0.001767604 -0.003159578 -0.004394114 11 1 0.000098922 -0.000566894 -0.001967603 12 1 -0.004837693 0.000266007 -0.000453608 13 6 -0.002885418 0.001353376 0.000506331 14 1 -0.001753213 -0.000845538 0.000684584 15 1 0.001399093 0.000872804 0.000664773 16 6 0.003477962 0.002142068 -0.001448760 17 1 -0.000454382 0.000159250 0.000806755 18 1 0.000512868 0.000920115 -0.001730226 19 6 -0.000628269 -0.000437543 -0.001138509 20 6 -0.001590248 -0.003626752 -0.000931093 21 8 -0.000701482 -0.001324232 0.000207485 22 8 -0.000616859 0.001134601 0.000440220 23 8 0.001157137 0.001316391 -0.000311057 ------------------------------------------------------------------- Cartesian Forces: Max 0.028759517 RMS 0.005390149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027577658 RMS 0.002353246 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04047 -0.00298 0.00225 0.00629 0.00887 Eigenvalues --- 0.01190 0.01245 0.01363 0.01620 0.01764 Eigenvalues --- 0.01960 0.02057 0.02559 0.02593 0.03206 Eigenvalues --- 0.03262 0.03618 0.03851 0.04024 0.04084 Eigenvalues --- 0.04673 0.04842 0.06343 0.06534 0.06584 Eigenvalues --- 0.07371 0.07566 0.07783 0.08861 0.09042 Eigenvalues --- 0.09898 0.11785 0.12165 0.12289 0.12889 Eigenvalues --- 0.13991 0.16391 0.19117 0.20186 0.22180 Eigenvalues --- 0.23229 0.23599 0.24162 0.24187 0.24921 Eigenvalues --- 0.26418 0.27058 0.29203 0.29308 0.29779 Eigenvalues --- 0.30254 0.30569 0.30905 0.31989 0.35287 Eigenvalues --- 0.35358 0.37369 0.37805 0.42545 0.46042 Eigenvalues --- 0.55770 0.85606 0.87031 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R10 1 -0.43752 -0.42501 -0.25833 -0.25067 -0.21856 R5 D60 D66 D81 D8 1 -0.21128 0.14527 -0.13993 0.12488 0.12108 RFO step: Lambda0=1.617798318D-05 Lambda=-4.69660141D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.02541980 RMS(Int)= 0.00060999 Iteration 2 RMS(Cart)= 0.00067538 RMS(Int)= 0.00021956 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00021956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66547 -0.02758 0.00000 -0.07125 -0.07111 2.59436 R2 2.63868 -0.00052 0.00000 0.00439 0.00466 2.64335 R3 2.02779 -0.00028 0.00000 0.00017 0.00017 2.02796 R4 4.21463 -0.00159 0.00000 0.10491 0.10491 4.31954 R5 4.77982 -0.00088 0.00000 0.07067 0.07056 4.85039 R6 2.02015 0.00332 0.00000 0.01480 0.01478 2.03494 R7 2.86200 0.00313 0.00000 0.00824 0.00822 2.87021 R8 2.58939 -0.00042 0.00000 -0.00024 -0.00012 2.58927 R9 4.32192 -0.00305 0.00000 -0.09971 -0.09965 4.22226 R10 4.62553 0.00076 0.00000 -0.05608 -0.05566 4.56987 R11 2.02644 0.00133 0.00000 0.00327 0.00338 2.02982 R12 2.86522 0.00014 0.00000 0.00684 0.00685 2.87207 R13 2.02865 -0.00040 0.00000 -0.00085 -0.00085 2.02780 R14 2.01146 -0.00072 0.00000 -0.00262 -0.00259 2.00886 R15 2.60593 -0.00218 0.00000 -0.00814 -0.00831 2.59762 R16 4.89169 0.00074 0.00000 0.17771 0.17767 5.06936 R17 2.80680 -0.00097 0.00000 -0.01061 -0.01069 2.79611 R18 1.99653 0.00416 0.00000 0.00448 0.00431 2.00083 R19 5.02883 -0.00088 0.00000 -0.08904 -0.08947 4.93936 R20 2.80373 -0.00188 0.00000 0.00574 0.00587 2.80960 R21 2.04259 -0.00104 0.00000 -0.00048 -0.00048 2.04211 R22 2.04970 0.00045 0.00000 0.00045 0.00045 2.05015 R23 2.95021 -0.00366 0.00000 -0.01165 -0.01162 2.93859 R24 2.03147 0.00060 0.00000 0.00179 0.00179 2.03327 R25 2.04835 0.00046 0.00000 0.00090 0.00090 2.04925 R26 2.63751 -0.00040 0.00000 0.00604 0.00590 2.64341 R27 2.24993 0.00063 0.00000 0.00057 0.00057 2.25050 R28 2.64328 0.00080 0.00000 -0.00494 -0.00495 2.63833 R29 2.25012 0.00133 0.00000 0.00087 0.00087 2.25099 A1 2.06866 0.00391 0.00000 0.01083 0.01078 2.07944 A2 2.09015 -0.00284 0.00000 -0.00234 -0.00255 2.08760 A3 2.08736 -0.00079 0.00000 -0.00042 -0.00060 2.08676 A4 1.63224 0.00010 0.00000 -0.02572 -0.02535 1.60690 A5 1.41376 -0.00034 0.00000 -0.02107 -0.02094 1.39282 A6 2.10034 -0.00177 0.00000 -0.00640 -0.00633 2.09401 A7 2.10035 0.00103 0.00000 0.01680 0.01594 2.11628 A8 1.72286 0.00054 0.00000 -0.03461 -0.03448 1.68838 A9 1.48325 0.00014 0.00000 0.04220 0.04218 1.52543 A10 2.15626 0.00045 0.00000 -0.04172 -0.04150 2.11476 A11 2.01863 0.00038 0.00000 -0.00352 -0.00291 2.01572 A12 1.68708 -0.00311 0.00000 -0.00731 -0.00688 1.68019 A13 1.61675 -0.00165 0.00000 -0.01067 -0.01012 1.60663 A14 2.10593 0.00091 0.00000 -0.00787 -0.00763 2.09830 A15 2.06775 -0.00291 0.00000 -0.02141 -0.02171 2.04604 A16 1.70704 0.00235 0.00000 0.03276 0.03276 1.73980 A17 1.37355 -0.00083 0.00000 -0.00621 -0.00663 1.36692 A18 2.11489 0.00318 0.00000 0.04325 0.04317 2.15807 A19 2.02039 0.00208 0.00000 0.01815 0.01774 2.03813 A20 2.06448 -0.00031 0.00000 0.00390 0.00393 2.06840 A21 2.08380 0.00036 0.00000 -0.00054 -0.00055 2.08325 A22 2.10781 0.00001 0.00000 -0.00083 -0.00088 2.10693 A23 1.84380 -0.00023 0.00000 -0.01316 -0.01356 1.83024 A24 1.65966 0.00028 0.00000 0.01310 0.01344 1.67310 A25 2.21438 -0.00071 0.00000 -0.00440 -0.00469 2.20968 A26 1.43135 0.00003 0.00000 -0.00628 -0.00649 1.42486 A27 2.08543 -0.00035 0.00000 -0.00065 -0.00062 2.08481 A28 2.25590 0.00051 0.00000 -0.02624 -0.02665 2.22926 A29 1.88083 0.00078 0.00000 0.01279 0.01292 1.89374 A30 1.43789 -0.00002 0.00000 0.02104 0.02131 1.45920 A31 1.87469 -0.00002 0.00000 0.02017 0.02013 1.89482 A32 1.78054 -0.00071 0.00000 0.00555 0.00560 1.78614 A33 2.21686 -0.00034 0.00000 -0.01072 -0.01099 2.20587 A34 2.27369 -0.00001 0.00000 0.02752 0.02772 2.30141 A35 1.88153 0.00049 0.00000 -0.00769 -0.00800 1.87353 A36 1.19085 0.00003 0.00000 0.00973 0.00965 1.20051 A37 2.08454 -0.00041 0.00000 -0.00243 -0.00297 2.08157 A38 1.68709 0.00025 0.00000 0.00470 0.00462 1.69171 A39 1.93795 0.00067 0.00000 0.00802 0.00832 1.94627 A40 1.84480 0.00114 0.00000 -0.00361 -0.00360 1.84119 A41 1.95731 -0.00174 0.00000 -0.00142 -0.00195 1.95536 A42 1.87424 -0.00041 0.00000 0.00119 0.00112 1.87535 A43 1.95484 0.00073 0.00000 -0.00974 -0.00957 1.94527 A44 1.88866 -0.00034 0.00000 0.00606 0.00621 1.89487 A45 1.95396 0.00038 0.00000 -0.00410 -0.00478 1.94918 A46 1.95067 -0.00014 0.00000 -0.01091 -0.01085 1.93982 A47 1.86767 0.00002 0.00000 0.01044 0.01078 1.87845 A48 1.93387 0.00020 0.00000 0.00162 0.00186 1.93573 A49 1.90280 -0.00084 0.00000 0.00206 0.00213 1.90493 A50 1.85008 0.00034 0.00000 0.00191 0.00183 1.85191 A51 1.86238 -0.00070 0.00000 -0.00291 -0.00320 1.85918 A52 2.28398 0.00060 0.00000 0.00757 0.00771 2.29169 A53 2.13681 0.00011 0.00000 -0.00465 -0.00451 2.13230 A54 1.86564 -0.00046 0.00000 0.00334 0.00334 1.86898 A55 2.28943 0.00003 0.00000 -0.00702 -0.00707 2.28236 A56 2.12811 0.00044 0.00000 0.00374 0.00369 2.13179 A57 1.92183 -0.00004 0.00000 0.00034 0.00001 1.92184 D1 -1.17217 -0.00079 0.00000 0.01446 0.01449 -1.15768 D2 -1.54776 -0.00042 0.00000 0.01955 0.01953 -1.52822 D3 -2.92205 -0.00087 0.00000 -0.01927 -0.01937 -2.94142 D4 0.61210 0.00011 0.00000 -0.03874 -0.03907 0.57304 D5 1.67947 0.00016 0.00000 0.04526 0.04538 1.72485 D6 1.30388 0.00053 0.00000 0.05036 0.05042 1.35430 D7 -0.07041 0.00008 0.00000 0.01154 0.01152 -0.05889 D8 -2.81945 0.00106 0.00000 -0.00794 -0.00818 -2.82762 D9 -0.07605 0.00035 0.00000 0.00795 0.00793 -0.06812 D10 2.81956 0.00062 0.00000 0.01910 0.01923 2.83879 D11 -2.92816 -0.00025 0.00000 -0.02247 -0.02261 -2.95077 D12 -0.03255 0.00002 0.00000 -0.01132 -0.01131 -0.04386 D13 1.22693 0.00071 0.00000 -0.01271 -0.01232 1.21461 D14 -3.13533 0.00158 0.00000 0.00254 0.00296 -3.13237 D15 -0.89240 -0.00046 0.00000 -0.01861 -0.01891 -0.91131 D16 1.02853 0.00041 0.00000 -0.00336 -0.00363 1.02489 D17 -0.40144 -0.00058 0.00000 0.06826 0.06851 -0.33293 D18 -2.58270 -0.00103 0.00000 0.07768 0.07791 -2.50479 D19 1.68237 -0.00137 0.00000 0.07503 0.07520 1.75757 D20 1.33175 0.00014 0.00000 0.02058 0.02058 1.35233 D21 -0.84951 -0.00031 0.00000 0.03001 0.02997 -0.81953 D22 -2.86762 -0.00065 0.00000 0.02735 0.02726 -2.84036 D23 1.34084 0.00006 0.00000 0.02233 0.02241 1.36325 D24 -0.84042 -0.00039 0.00000 0.03175 0.03180 -0.80861 D25 -2.85853 -0.00073 0.00000 0.02910 0.02909 -2.82944 D26 3.11516 0.00083 0.00000 0.05055 0.05063 -3.11740 D27 0.93390 0.00038 0.00000 0.05998 0.06003 0.99392 D28 -1.08422 0.00004 0.00000 0.05732 0.05732 -1.02690 D29 1.15909 0.00007 0.00000 0.02687 0.02709 1.18618 D30 -1.73300 -0.00026 0.00000 0.01550 0.01556 -1.71743 D31 1.60007 0.00118 0.00000 0.03359 0.03381 1.63388 D32 -1.29202 0.00085 0.00000 0.02223 0.02228 -1.26973 D33 2.96869 -0.00084 0.00000 0.02059 0.02074 2.98944 D34 0.07661 -0.00117 0.00000 0.00923 0.00922 0.08582 D35 -0.63240 -0.00015 0.00000 -0.00180 -0.00161 -0.63401 D36 2.75870 -0.00048 0.00000 -0.01317 -0.01314 2.74556 D37 -0.79339 0.00313 0.00000 -0.00406 -0.00408 -0.79747 D38 -2.76958 0.00290 0.00000 -0.00531 -0.00519 -2.77477 D39 1.30157 -0.00007 0.00000 -0.02078 -0.02109 1.28048 D40 -0.67462 -0.00030 0.00000 -0.02204 -0.02219 -0.69681 D41 2.98009 -0.00254 0.00000 0.02253 0.02245 3.00255 D42 -1.27598 -0.00205 0.00000 0.02592 0.02590 -1.25008 D43 0.77834 -0.00269 0.00000 0.03027 0.03015 0.80850 D44 1.20021 0.00046 0.00000 0.01740 0.01755 1.21776 D45 -3.05586 0.00095 0.00000 0.02079 0.02100 -3.03486 D46 -1.00154 0.00031 0.00000 0.02514 0.02525 -0.97629 D47 1.00952 -0.00026 0.00000 0.02037 0.02061 1.03013 D48 3.03664 0.00022 0.00000 0.02376 0.02405 3.06069 D49 -1.19223 -0.00041 0.00000 0.02811 0.02831 -1.16392 D50 -0.59891 -0.00211 0.00000 -0.00491 -0.00525 -0.60416 D51 1.42821 -0.00162 0.00000 -0.00152 -0.00180 1.42640 D52 -2.80066 -0.00226 0.00000 0.00283 0.00245 -2.79821 D53 -0.25453 0.00154 0.00000 0.01666 0.01699 -0.23754 D54 -1.96569 0.00028 0.00000 -0.01801 -0.01758 -1.98327 D55 -0.36483 0.00002 0.00000 0.00896 0.00909 -0.35574 D56 1.65246 0.00093 0.00000 0.02864 0.02884 1.68129 D57 1.60995 0.00166 0.00000 -0.01486 -0.01473 1.59522 D58 -0.10121 0.00040 0.00000 -0.04953 -0.04930 -0.15051 D59 1.49965 0.00014 0.00000 -0.02256 -0.02263 1.47702 D60 -2.76625 0.00106 0.00000 -0.00288 -0.00289 -2.76913 D61 -0.35992 0.00188 0.00000 0.03173 0.03143 -0.32849 D62 -2.07108 0.00062 0.00000 -0.00294 -0.00314 -2.07422 D63 -0.47022 0.00036 0.00000 0.02404 0.02353 -0.44669 D64 1.54707 0.00128 0.00000 0.04372 0.04327 1.59034 D65 -2.01289 0.00104 0.00000 0.00274 0.00295 -2.00995 D66 2.55913 -0.00022 0.00000 -0.03193 -0.03162 2.52751 D67 -2.12319 -0.00047 0.00000 -0.00495 -0.00495 -2.12815 D68 -0.10591 0.00044 0.00000 0.01473 0.01479 -0.09111 D69 -1.73765 -0.00046 0.00000 -0.02561 -0.02553 -1.76317 D70 1.39667 -0.00018 0.00000 -0.02362 -0.02354 1.37313 D71 2.85348 -0.00116 0.00000 -0.01785 -0.01784 2.83564 D72 -0.29539 -0.00088 0.00000 -0.01586 -0.01586 -0.31125 D73 0.15128 -0.00045 0.00000 -0.03232 -0.03234 0.11893 D74 -2.99759 -0.00017 0.00000 -0.03034 -0.03036 -3.02795 D75 -2.09788 -0.00105 0.00000 -0.01217 -0.01231 -2.11019 D76 1.03644 -0.00077 0.00000 -0.01018 -0.01033 1.02611 D77 1.99516 -0.00053 0.00000 0.02938 0.02929 2.02444 D78 -1.15131 0.00004 0.00000 0.04534 0.04518 -1.10612 D79 0.02407 -0.00037 0.00000 0.00733 0.00740 0.03146 D80 -3.12240 0.00020 0.00000 0.02328 0.02330 -3.09910 D81 -2.68346 0.00023 0.00000 0.05233 0.05235 -2.63112 D82 0.45325 0.00080 0.00000 0.06828 0.06825 0.52150 D83 2.40021 0.00001 0.00000 0.03826 0.03841 2.43862 D84 -0.74625 0.00058 0.00000 0.05421 0.05431 -0.69195 D85 -0.24693 -0.00021 0.00000 -0.06901 -0.06871 -0.31564 D86 1.94359 0.00005 0.00000 -0.08522 -0.08508 1.85851 D87 -2.30996 0.00008 0.00000 -0.08075 -0.08051 -2.39047 D88 -2.43948 -0.00030 0.00000 -0.07092 -0.07076 -2.51024 D89 -0.24896 -0.00005 0.00000 -0.08713 -0.08713 -0.33609 D90 1.78068 -0.00002 0.00000 -0.08266 -0.08256 1.69812 D91 1.78108 -0.00001 0.00000 -0.07048 -0.07039 1.71069 D92 -2.31158 0.00024 0.00000 -0.08669 -0.08677 -2.39835 D93 -0.28195 0.00027 0.00000 -0.08223 -0.08220 -0.36414 D94 -0.13745 0.00028 0.00000 0.03858 0.03848 -0.09898 D95 3.01066 0.00003 0.00000 0.03674 0.03665 3.04731 D96 0.07420 0.00009 0.00000 -0.02917 -0.02917 0.04502 D97 -3.06307 -0.00041 0.00000 -0.04328 -0.04336 -3.10643 Item Value Threshold Converged? Maximum Force 0.027578 0.000450 NO RMS Force 0.002353 0.000300 NO Maximum Displacement 0.137320 0.001800 NO RMS Displacement 0.025458 0.001200 NO Predicted change in Energy=-2.448931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030359 -0.098884 0.196290 2 6 0 -0.014097 0.143949 1.546786 3 6 0 2.404839 0.019871 0.303368 4 6 0 1.273469 -0.204293 -0.436326 5 1 0 -0.852236 -0.439033 -0.310636 6 1 0 1.333678 -0.661675 -1.405163 7 6 0 0.913854 -1.889128 2.026771 8 1 0 0.125024 -2.418991 1.550267 9 6 0 2.215292 -1.793602 1.594723 10 1 0 2.653556 -2.334399 0.796908 11 1 0 3.372960 -0.188460 -0.112687 12 1 0 -0.943929 0.045298 2.080894 13 6 0 2.335908 1.101061 1.369283 14 1 0 3.223547 1.107104 1.985592 15 1 0 2.309508 2.040709 0.827661 16 6 0 1.046078 0.989637 2.230711 17 1 0 1.271344 0.610560 3.212159 18 1 0 0.630697 1.980326 2.378882 19 6 0 0.893542 -1.721250 3.496712 20 6 0 3.048030 -1.433355 2.772546 21 8 0 2.193837 -1.370869 3.875121 22 8 0 0.010606 -1.831113 4.288313 23 8 0 4.214760 -1.210292 2.861321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372874 0.000000 3 C 2.379858 2.722633 0.000000 4 C 1.398798 2.389944 1.370181 0.000000 5 H 1.073149 2.119519 3.346061 2.142316 0.000000 6 H 2.140100 3.343581 2.128608 1.073065 2.454746 7 C 2.708542 2.285800 2.972782 3.005801 3.268841 8 H 2.687957 2.566715 3.563756 3.189101 2.887600 9 C 3.098648 2.954077 2.234325 2.745559 3.856809 10 H 3.498490 3.717646 2.418270 2.821854 4.136380 11 H 3.358046 3.786356 1.074133 2.124348 4.237245 12 H 2.126442 1.076843 3.791370 3.363859 2.441803 13 C 2.851550 2.543638 1.519834 2.468390 3.918963 14 H 3.853888 3.406252 2.163846 3.374649 4.926987 15 H 3.189201 3.084474 2.089918 2.776882 4.176297 16 C 2.520998 1.518852 2.549770 2.930916 3.478956 17 H 3.337487 2.154890 3.177229 3.738373 4.245153 18 H 3.073634 2.116701 3.361356 3.620927 3.909718 19 C 3.777558 2.846925 3.938650 4.232528 4.380379 20 C 4.186198 3.656090 2.936393 3.867367 5.070184 21 O 4.453356 3.548350 3.838762 4.560324 5.259985 22 O 4.443609 3.378972 5.003826 5.153987 4.881877 23 O 5.083978 4.630896 3.366339 4.531855 6.027487 6 7 8 9 10 6 H 0.000000 7 C 3.668933 0.000000 8 H 3.644664 1.063044 0.000000 9 C 3.325330 1.374602 2.182271 0.000000 10 H 3.064180 2.176555 2.639731 1.058794 0.000000 11 H 2.460304 3.676514 4.276654 2.613795 2.439253 12 H 4.223731 2.682591 2.738055 3.687627 4.500386 13 C 3.436459 3.375760 4.160712 2.905932 3.497269 14 H 4.265841 3.783356 4.714201 3.095714 3.685349 15 H 3.638767 4.339278 5.018272 3.911420 4.388722 16 C 4.003639 2.889008 3.595843 3.085120 3.960933 17 H 4.789794 2.789513 3.640619 3.047479 4.051756 18 H 4.668335 3.895746 4.505141 4.167539 5.021100 19 C 5.034362 1.479635 2.205926 2.317287 3.280631 20 C 4.581239 2.306213 3.318043 1.486774 2.206952 21 O 5.396687 2.307237 3.283822 2.319348 3.258086 22 O 5.961022 2.435938 2.802782 3.481016 4.407765 23 O 5.177306 3.471782 4.461586 2.437702 2.821839 11 12 13 14 15 11 H 0.000000 12 H 4.847883 0.000000 13 C 2.221390 3.518289 0.000000 14 H 2.470543 4.301670 1.080637 0.000000 15 H 2.642798 4.017102 1.084892 1.745821 0.000000 16 C 3.506253 2.207793 1.555036 2.194368 2.160916 17 H 4.013704 2.550827 2.184051 2.358414 2.967987 18 H 4.293198 2.512484 2.167981 2.764066 2.286556 19 C 4.639474 2.915739 3.817304 3.963835 4.825053 20 C 3.159100 4.312834 2.983208 2.665339 4.049336 21 O 4.323312 3.882056 3.522761 3.281916 4.575944 22 O 5.776896 3.050370 4.746094 4.925305 5.679091 23 O 3.255378 5.366344 3.331458 2.668282 4.281912 16 17 18 19 20 16 C 0.000000 17 H 1.075958 0.000000 18 H 1.084417 1.726569 0.000000 19 C 2.995820 2.379294 3.875603 0.000000 20 C 3.189403 2.743622 4.201391 2.291096 0.000000 21 O 3.097326 2.283982 3.989066 1.398831 1.396145 22 O 3.641780 2.951158 4.307843 1.190915 3.417851 23 O 3.908696 3.478834 4.822686 3.419838 1.191174 21 22 23 21 O 0.000000 22 O 2.269152 0.000000 23 O 2.266650 4.482927 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.117690 -1.195263 -0.434297 2 6 0 -1.099064 -1.440726 0.452795 3 6 0 -1.666555 1.132641 -0.231653 4 6 0 -2.383197 0.123171 -0.818842 5 1 0 -2.535010 -2.006061 -1.000070 6 1 0 -2.968155 0.306714 -1.699526 7 6 0 0.483374 -0.752040 -1.046031 8 1 0 0.202779 -1.489182 -1.758738 9 6 0 0.298635 0.605725 -1.155014 10 1 0 -0.032822 1.127534 -2.014605 11 1 0 -1.745474 2.137883 -0.601816 12 1 0 -0.760467 -2.449587 0.617546 13 6 0 -1.310837 0.969737 1.236960 14 1 0 -0.633586 1.743652 1.568868 15 1 0 -2.242797 1.099430 1.776978 16 6 0 -0.751396 -0.447452 1.547987 17 1 0 0.310574 -0.412418 1.717332 18 1 0 -1.191447 -0.808846 2.470868 19 6 0 1.644996 -0.998538 -0.163312 20 6 0 1.267071 1.260003 -0.236020 21 8 0 2.021803 0.244919 0.354916 22 8 0 2.216183 -2.003855 0.121928 23 8 0 1.437563 2.409853 0.024120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189551 0.8794020 0.6737094 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.1302167987 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.601243543 A.U. after 14 cycles Convg = 0.8190D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000804224 0.000114874 0.000982264 2 6 -0.002343012 -0.001191303 0.000879212 3 6 0.000792755 0.002558099 -0.000379477 4 6 -0.001691016 -0.001471110 0.000433856 5 1 0.000132634 0.000013526 -0.000138720 6 1 0.000077364 0.000218205 -0.000166636 7 6 -0.000088778 0.000461477 0.000789001 8 1 0.000341580 -0.000720811 0.000401802 9 6 -0.003412887 0.000663456 0.002810160 10 1 0.001672720 -0.001574259 -0.003396183 11 1 -0.000510529 0.000538488 -0.000044118 12 1 0.001393806 -0.000851014 -0.001540710 13 6 0.000076063 0.000633015 0.001113171 14 1 -0.000813248 -0.001372527 0.000147599 15 1 0.001092006 0.000719793 0.000987384 16 6 0.001728144 -0.000641377 -0.000602488 17 1 -0.000002492 0.001583967 0.000547941 18 1 -0.000045942 0.000213975 -0.001831556 19 6 0.000142827 -0.000069855 -0.000022807 20 6 0.000934742 -0.000642341 -0.000375885 21 8 -0.000406413 0.000589653 -0.000595484 22 8 -0.000083606 0.000425482 -0.000190531 23 8 0.000209059 -0.000199414 0.000192203 ------------------------------------------------------------------- Cartesian Forces: Max 0.003412887 RMS 0.001113288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003211746 RMS 0.000455811 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04055 0.00158 0.00204 0.00635 0.00945 Eigenvalues --- 0.01194 0.01247 0.01364 0.01624 0.01769 Eigenvalues --- 0.01962 0.02073 0.02565 0.02596 0.03236 Eigenvalues --- 0.03268 0.03624 0.03855 0.04023 0.04089 Eigenvalues --- 0.04704 0.04842 0.06307 0.06558 0.06672 Eigenvalues --- 0.07394 0.07562 0.07786 0.08832 0.09046 Eigenvalues --- 0.09907 0.11924 0.12212 0.12397 0.12893 Eigenvalues --- 0.14005 0.16404 0.19056 0.20196 0.22261 Eigenvalues --- 0.23285 0.23696 0.24135 0.24217 0.24773 Eigenvalues --- 0.26388 0.27095 0.29170 0.29302 0.29781 Eigenvalues --- 0.30273 0.30574 0.30917 0.31998 0.35323 Eigenvalues --- 0.35362 0.37404 0.38880 0.42679 0.46031 Eigenvalues --- 0.55747 0.85610 0.87034 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 -0.43324 -0.43028 -0.26899 -0.24512 -0.21637 R10 D60 D66 D8 D81 1 -0.21288 0.14539 -0.13677 0.12230 0.12209 RFO step: Lambda0=1.232949394D-06 Lambda=-2.22614826D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05918551 RMS(Int)= 0.00193688 Iteration 2 RMS(Cart)= 0.00229286 RMS(Int)= 0.00054042 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00054042 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59436 -0.00092 0.00000 -0.00389 -0.00366 2.59070 R2 2.64335 -0.00074 0.00000 -0.00246 -0.00203 2.64131 R3 2.02796 -0.00005 0.00000 0.00003 0.00003 2.02798 R4 4.31954 -0.00017 0.00000 -0.03308 -0.03389 4.28564 R5 4.85039 0.00013 0.00000 -0.04609 -0.04599 4.80439 R6 2.03494 -0.00127 0.00000 -0.00441 -0.00372 2.03122 R7 2.87021 0.00127 0.00000 0.00114 0.00106 2.87128 R8 2.58927 0.00079 0.00000 0.00043 0.00061 2.58988 R9 4.22226 0.00010 0.00000 0.03662 0.03591 4.25818 R10 4.56987 0.00101 0.00000 0.06964 0.07001 4.63988 R11 2.02982 -0.00063 0.00000 -0.00211 -0.00159 2.02823 R12 2.87207 0.00059 0.00000 -0.00223 -0.00219 2.86988 R13 2.02780 0.00006 0.00000 0.00005 0.00005 2.02784 R14 2.00886 -0.00019 0.00000 -0.00114 -0.00083 2.00804 R15 2.59762 -0.00048 0.00000 -0.00010 -0.00040 2.59722 R16 5.06936 -0.00078 0.00000 -0.05158 -0.05157 5.01779 R17 2.79611 -0.00042 0.00000 0.00219 0.00227 2.79837 R18 2.00083 0.00321 0.00000 0.00606 0.00630 2.00713 R19 4.93936 0.00025 0.00000 0.03474 0.03467 4.97403 R20 2.80960 -0.00005 0.00000 -0.00519 -0.00523 2.80436 R21 2.04211 -0.00059 0.00000 -0.00162 -0.00162 2.04049 R22 2.05015 0.00010 0.00000 0.00007 0.00007 2.05022 R23 2.93859 -0.00116 0.00000 0.00268 0.00263 2.94123 R24 2.03327 -0.00006 0.00000 0.00225 0.00225 2.03551 R25 2.04925 -0.00004 0.00000 0.00021 0.00021 2.04946 R26 2.64341 -0.00010 0.00000 -0.00380 -0.00380 2.63960 R27 2.25050 -0.00010 0.00000 0.00032 0.00032 2.25083 R28 2.63833 -0.00003 0.00000 0.00047 0.00038 2.63871 R29 2.25099 0.00018 0.00000 0.00028 0.00028 2.25127 A1 2.07944 0.00038 0.00000 0.00018 -0.00044 2.07900 A2 2.08760 -0.00001 0.00000 0.00270 0.00300 2.09060 A3 2.08676 -0.00032 0.00000 -0.00225 -0.00196 2.08481 A4 1.60690 -0.00002 0.00000 0.01226 0.01207 1.61897 A5 1.39282 0.00014 0.00000 0.02996 0.03027 1.42309 A6 2.09401 -0.00036 0.00000 0.00107 0.00159 2.09560 A7 2.11628 -0.00043 0.00000 -0.01215 -0.01304 2.10324 A8 1.68838 0.00005 0.00000 0.02260 0.02243 1.71081 A9 1.52543 -0.00020 0.00000 -0.03199 -0.03167 1.49376 A10 2.11476 -0.00001 0.00000 0.02631 0.02563 2.14039 A11 2.01572 0.00075 0.00000 0.00223 0.00238 2.01810 A12 1.68019 -0.00052 0.00000 -0.01318 -0.01328 1.66691 A13 1.60663 -0.00061 0.00000 -0.03400 -0.03350 1.57314 A14 2.09830 -0.00016 0.00000 -0.00279 -0.00261 2.09569 A15 2.04604 0.00019 0.00000 0.01935 0.01847 2.06451 A16 1.73980 -0.00002 0.00000 -0.01599 -0.01604 1.72376 A17 1.36692 -0.00027 0.00000 0.01909 0.01928 1.38620 A18 2.15807 0.00059 0.00000 -0.01320 -0.01377 2.14430 A19 2.03813 0.00008 0.00000 -0.00352 -0.00319 2.03494 A20 2.06840 -0.00003 0.00000 0.00656 0.00590 2.07430 A21 2.08325 0.00010 0.00000 -0.00113 -0.00080 2.08245 A22 2.10693 -0.00003 0.00000 -0.00633 -0.00601 2.10092 A23 1.83024 -0.00027 0.00000 0.02125 0.02024 1.85048 A24 1.67310 -0.00019 0.00000 -0.00750 -0.00720 1.66590 A25 2.20968 0.00018 0.00000 -0.00234 -0.00177 2.20791 A26 1.42486 0.00003 0.00000 -0.02926 -0.02885 1.39600 A27 2.08481 -0.00009 0.00000 0.00314 0.00285 2.08765 A28 2.22926 -0.00042 0.00000 0.03010 0.02859 2.25784 A29 1.89374 0.00000 0.00000 -0.00304 -0.00318 1.89056 A30 1.45920 0.00015 0.00000 0.00961 0.01023 1.46943 A31 1.89482 0.00044 0.00000 -0.00648 -0.00764 1.88718 A32 1.78614 -0.00045 0.00000 -0.03181 -0.03142 1.75472 A33 2.20587 -0.00015 0.00000 -0.00041 0.00002 2.20589 A34 2.30141 0.00023 0.00000 -0.00402 -0.00583 2.29558 A35 1.87353 0.00037 0.00000 0.00468 0.00454 1.87807 A36 1.20051 -0.00008 0.00000 0.03397 0.03436 1.23486 A37 2.08157 -0.00017 0.00000 0.00409 0.00376 2.08533 A38 1.69171 -0.00040 0.00000 -0.04448 -0.04410 1.64761 A39 1.94627 0.00023 0.00000 -0.00440 -0.00337 1.94290 A40 1.84119 0.00028 0.00000 0.00415 0.00477 1.84596 A41 1.95536 -0.00040 0.00000 0.00910 0.00631 1.96167 A42 1.87535 -0.00012 0.00000 -0.00818 -0.00864 1.86671 A43 1.94527 0.00011 0.00000 0.00151 0.00209 1.94736 A44 1.89487 -0.00009 0.00000 -0.00284 -0.00176 1.89311 A45 1.94918 0.00064 0.00000 0.01529 0.01277 1.96195 A46 1.93982 0.00008 0.00000 0.00068 0.00126 1.94109 A47 1.87845 -0.00011 0.00000 -0.01601 -0.01518 1.86328 A48 1.93573 -0.00029 0.00000 0.00407 0.00449 1.94023 A49 1.90493 -0.00054 0.00000 -0.00869 -0.00757 1.89736 A50 1.85191 0.00017 0.00000 0.00304 0.00261 1.85452 A51 1.85918 -0.00011 0.00000 0.00076 0.00068 1.85987 A52 2.29169 -0.00005 0.00000 -0.00179 -0.00176 2.28993 A53 2.13230 0.00016 0.00000 0.00101 0.00103 2.13333 A54 1.86898 -0.00052 0.00000 -0.00194 -0.00215 1.86683 A55 2.28236 0.00041 0.00000 0.00291 0.00302 2.28538 A56 2.13179 0.00011 0.00000 -0.00102 -0.00092 2.13087 A57 1.92184 0.00028 0.00000 0.00100 0.00087 1.92271 D1 -1.15768 -0.00022 0.00000 -0.01471 -0.01448 -1.17216 D2 -1.52822 -0.00025 0.00000 -0.02927 -0.02877 -1.55699 D3 -2.94142 -0.00019 0.00000 -0.00938 -0.00939 -2.95081 D4 0.57304 -0.00023 0.00000 0.01787 0.01735 0.59038 D5 1.72485 -0.00004 0.00000 -0.01235 -0.01217 1.71267 D6 1.35430 -0.00007 0.00000 -0.02692 -0.02646 1.32784 D7 -0.05889 -0.00001 0.00000 -0.00703 -0.00709 -0.06598 D8 -2.82762 -0.00005 0.00000 0.02022 0.01965 -2.80797 D9 -0.06812 0.00002 0.00000 0.02498 0.02497 -0.04315 D10 2.83879 0.00016 0.00000 0.01990 0.01987 2.85867 D11 -2.95077 -0.00021 0.00000 0.02188 0.02193 -2.92885 D12 -0.04386 -0.00006 0.00000 0.01681 0.01683 -0.02703 D13 1.21461 -0.00017 0.00000 -0.05681 -0.05658 1.15803 D14 -3.13237 -0.00028 0.00000 -0.05795 -0.05807 3.09274 D15 -0.91131 0.00026 0.00000 -0.04909 -0.04836 -0.95967 D16 1.02489 0.00015 0.00000 -0.05023 -0.04985 0.97504 D17 -0.33293 -0.00009 0.00000 -0.10033 -0.10043 -0.43336 D18 -2.50479 -0.00025 0.00000 -0.11750 -0.11696 -2.62175 D19 1.75757 -0.00043 0.00000 -0.11218 -0.11197 1.64559 D20 1.35233 -0.00016 0.00000 -0.07399 -0.07495 1.27738 D21 -0.81953 -0.00032 0.00000 -0.09116 -0.09148 -0.91101 D22 -2.84036 -0.00051 0.00000 -0.08584 -0.08649 -2.92686 D23 1.36325 -0.00019 0.00000 -0.04994 -0.05044 1.31281 D24 -0.80861 -0.00036 0.00000 -0.06711 -0.06697 -0.87558 D25 -2.82944 -0.00054 0.00000 -0.06179 -0.06198 -2.89142 D26 -3.11740 0.00009 0.00000 -0.07417 -0.07485 3.09094 D27 0.99392 -0.00007 0.00000 -0.09133 -0.09137 0.90255 D28 -1.02690 -0.00026 0.00000 -0.08602 -0.08639 -1.11329 D29 1.18618 -0.00015 0.00000 -0.00988 -0.01004 1.17614 D30 -1.71743 -0.00031 0.00000 -0.00548 -0.00564 -1.72307 D31 1.63388 0.00049 0.00000 -0.01956 -0.01996 1.61392 D32 -1.26973 0.00033 0.00000 -0.01517 -0.01556 -1.28529 D33 2.98944 -0.00017 0.00000 -0.01715 -0.01706 2.97237 D34 0.08582 -0.00033 0.00000 -0.01276 -0.01266 0.07316 D35 -0.63401 0.00012 0.00000 0.01117 0.01168 -0.62233 D36 2.74556 -0.00005 0.00000 0.01556 0.01608 2.76164 D37 -0.79747 0.00008 0.00000 -0.05904 -0.05875 -0.85623 D38 -2.77477 -0.00030 0.00000 -0.04719 -0.04705 -2.82182 D39 1.28048 0.00014 0.00000 -0.04586 -0.04625 1.23423 D40 -0.69681 -0.00024 0.00000 -0.03401 -0.03455 -0.73136 D41 3.00255 -0.00066 0.00000 -0.09406 -0.09451 2.90803 D42 -1.25008 -0.00052 0.00000 -0.10360 -0.10372 -1.35380 D43 0.80850 -0.00067 0.00000 -0.09969 -0.09956 0.70894 D44 1.21776 -0.00010 0.00000 -0.07529 -0.07498 1.14278 D45 -3.03486 0.00004 0.00000 -0.08483 -0.08419 -3.11906 D46 -0.97629 -0.00012 0.00000 -0.08092 -0.08002 -1.05632 D47 1.03013 -0.00043 0.00000 -0.05130 -0.05129 0.97883 D48 3.06069 -0.00030 0.00000 -0.06084 -0.06051 3.00019 D49 -1.16392 -0.00045 0.00000 -0.05693 -0.05634 -1.22026 D50 -0.60416 -0.00045 0.00000 -0.06681 -0.06688 -0.67104 D51 1.42640 -0.00032 0.00000 -0.07635 -0.07609 1.35031 D52 -2.79821 -0.00047 0.00000 -0.07244 -0.07192 -2.87013 D53 -0.23754 0.00024 0.00000 0.06759 0.06753 -0.17001 D54 -1.98327 0.00018 0.00000 0.04828 0.04833 -1.93494 D55 -0.35574 0.00010 0.00000 0.09763 0.09743 -0.25831 D56 1.68129 0.00010 0.00000 0.03032 0.03026 1.71155 D57 1.59522 0.00037 0.00000 0.07280 0.07268 1.66790 D58 -0.15051 0.00032 0.00000 0.05350 0.05347 -0.09704 D59 1.47702 0.00024 0.00000 0.10285 0.10257 1.57959 D60 -2.76913 0.00024 0.00000 0.03554 0.03540 -2.73373 D61 -0.32849 0.00058 0.00000 0.09157 0.09214 -0.23635 D62 -2.07422 0.00052 0.00000 0.07226 0.07293 -2.00129 D63 -0.44669 0.00044 0.00000 0.12161 0.12203 -0.32466 D64 1.59034 0.00044 0.00000 0.05430 0.05486 1.64520 D65 -2.00995 0.00056 0.00000 0.06851 0.06862 -1.94132 D66 2.52751 0.00050 0.00000 0.04921 0.04941 2.57693 D67 -2.12815 0.00042 0.00000 0.09856 0.09852 -2.02963 D68 -0.09111 0.00042 0.00000 0.03125 0.03135 -0.05977 D69 -1.76317 0.00010 0.00000 -0.03360 -0.03291 -1.79608 D70 1.37313 -0.00006 0.00000 -0.04033 -0.03987 1.33326 D71 2.83564 -0.00001 0.00000 -0.01974 -0.01959 2.81605 D72 -0.31125 -0.00018 0.00000 -0.02647 -0.02655 -0.33780 D73 0.11893 -0.00026 0.00000 -0.01426 -0.01458 0.10435 D74 -3.02795 -0.00042 0.00000 -0.02100 -0.02155 -3.04950 D75 -2.11019 0.00014 0.00000 -0.04907 -0.04801 -2.15820 D76 1.02611 -0.00003 0.00000 -0.05581 -0.05498 0.97114 D77 2.02444 -0.00003 0.00000 -0.05687 -0.05761 1.96684 D78 -1.10612 0.00020 0.00000 -0.05243 -0.05302 -1.15914 D79 0.03146 -0.00047 0.00000 -0.03741 -0.03720 -0.00573 D80 -3.09910 -0.00024 0.00000 -0.03298 -0.03261 -3.13171 D81 -2.63112 -0.00053 0.00000 -0.05224 -0.05244 -2.68356 D82 0.52150 -0.00030 0.00000 -0.04781 -0.04785 0.47365 D83 2.43862 -0.00023 0.00000 -0.06636 -0.06682 2.37180 D84 -0.69195 0.00000 0.00000 -0.06193 -0.06223 -0.75418 D85 -0.31564 0.00053 0.00000 0.13122 0.13148 -0.18417 D86 1.85851 0.00090 0.00000 0.14643 0.14618 2.00469 D87 -2.39047 0.00062 0.00000 0.14727 0.14739 -2.24308 D88 -2.51024 0.00046 0.00000 0.12884 0.12939 -2.38085 D89 -0.33609 0.00082 0.00000 0.14405 0.14410 -0.19199 D90 1.69812 0.00054 0.00000 0.14489 0.14531 1.84343 D91 1.71069 0.00059 0.00000 0.13975 0.13985 1.85054 D92 -2.39835 0.00095 0.00000 0.15496 0.15456 -2.24379 D93 -0.36414 0.00067 0.00000 0.15580 0.15577 -0.20837 D94 -0.09898 -0.00006 0.00000 -0.01047 -0.00994 -0.10891 D95 3.04731 0.00008 0.00000 -0.00448 -0.00373 3.04358 D96 0.04502 0.00032 0.00000 0.02910 0.02860 0.07363 D97 -3.10643 0.00012 0.00000 0.02517 0.02454 -3.08189 Item Value Threshold Converged? Maximum Force 0.003212 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.239305 0.001800 NO RMS Displacement 0.059089 0.001200 NO Predicted change in Energy=-1.694933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030549 -0.120581 0.189275 2 6 0 -0.033197 0.112932 1.538674 3 6 0 2.404739 0.042686 0.319731 4 6 0 1.281124 -0.182875 -0.431863 5 1 0 -0.835356 -0.483732 -0.330347 6 1 0 1.360790 -0.616296 -1.410290 7 6 0 0.915524 -1.884974 2.040182 8 1 0 0.110461 -2.424530 1.604422 9 6 0 2.205704 -1.820800 1.570852 10 1 0 2.606157 -2.365886 0.751932 11 1 0 3.376125 -0.151076 -0.093575 12 1 0 -0.963562 -0.009038 2.062982 13 6 0 2.332235 1.075912 1.430386 14 1 0 3.182908 1.002168 2.091324 15 1 0 2.395746 2.041343 0.939485 16 6 0 0.989984 1.009383 2.215504 17 1 0 1.151947 0.712973 3.238321 18 1 0 0.558769 2.003821 2.252247 19 6 0 0.941318 -1.664822 3.504335 20 6 0 3.083231 -1.473751 2.716179 21 8 0 2.258432 -1.337360 3.834608 22 8 0 0.075850 -1.717090 4.320986 23 8 0 4.261150 -1.305235 2.774146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370938 0.000000 3 C 2.383370 2.726589 0.000000 4 C 1.397723 2.387040 1.370504 0.000000 5 H 1.073163 2.119601 3.346332 2.140166 0.000000 6 H 2.138664 3.342359 2.125338 1.073089 2.450900 7 C 2.705942 2.267864 2.982211 3.023543 3.263199 8 H 2.705034 2.542375 3.605730 3.246833 2.899068 9 C 3.087199 2.958552 2.253330 2.747456 3.827579 10 H 3.462908 3.705360 2.455318 2.814715 4.069133 11 H 3.357649 3.789117 1.073293 2.122375 4.231228 12 H 2.124024 1.074874 3.793026 3.360519 2.443317 13 C 2.875710 2.556232 1.518673 2.481401 3.945416 14 H 3.849120 3.382232 2.159790 3.374549 4.921264 15 H 3.291031 3.158727 2.092559 2.840796 4.292843 16 C 2.510565 1.519415 2.555384 2.918012 3.470247 17 H 3.353957 2.157177 3.246065 3.780143 4.256391 18 H 3.007981 2.105961 3.314856 3.536649 3.847245 19 C 3.768793 2.823811 3.898574 4.219631 4.388203 20 C 4.187503 3.690014 2.915972 3.850210 5.061303 21 O 4.442124 3.553339 3.778927 4.526670 5.258047 22 O 4.429665 3.331986 4.952835 5.137711 4.897588 23 O 5.097347 4.688177 3.359659 4.518710 6.023879 6 7 8 9 10 6 H 0.000000 7 C 3.703183 0.000000 8 H 3.731155 1.062607 0.000000 9 C 3.324443 1.374392 2.180747 0.000000 10 H 3.047492 2.179244 2.637930 1.062127 0.000000 11 H 2.451885 3.689698 4.326239 2.632144 2.492612 12 H 4.223150 2.655300 2.682984 3.683601 4.473978 13 C 3.446261 3.338528 4.149658 2.902875 3.518709 14 H 4.266245 3.671407 4.628095 3.032320 3.670205 15 H 3.695351 4.338035 5.060502 3.918021 4.416233 16 C 3.990828 2.900618 3.597046 3.146981 4.018271 17 H 4.839437 2.870672 3.687579 3.211053 4.216187 18 H 4.574104 3.910878 4.497882 4.219528 5.053423 19 C 5.042707 1.480836 2.208426 2.315460 3.292249 20 C 4.552996 2.307602 3.313207 1.484004 2.209473 21 O 5.369790 2.307216 3.281683 2.315401 3.268283 22 O 5.975813 2.436248 2.807381 3.479981 4.422842 23 O 5.137726 3.473905 4.455254 2.436920 2.820166 11 12 13 14 15 11 H 0.000000 12 H 4.848071 0.000000 13 C 2.217581 3.526977 0.000000 14 H 2.478122 4.268085 1.079779 0.000000 15 H 2.614395 4.092829 1.084930 1.739610 0.000000 16 C 3.517411 2.208344 1.556430 2.196449 2.160863 17 H 4.098180 2.525489 2.189391 2.350328 2.931936 18 H 4.252524 2.530793 2.163713 2.813417 2.258149 19 C 4.600507 2.906490 3.707767 3.759543 4.735976 20 C 3.119290 4.352997 2.952633 2.555495 3.998145 21 O 4.252897 3.909519 3.407288 3.060569 4.451541 22 O 5.729970 3.016024 4.609523 4.692501 5.562579 23 O 3.215459 5.429871 3.346083 2.636847 4.247976 16 17 18 19 20 16 C 0.000000 17 H 1.077147 0.000000 18 H 1.084529 1.729303 0.000000 19 C 2.968977 2.401882 3.895254 0.000000 20 C 3.286079 2.963825 4.322228 2.290304 0.000000 21 O 3.120523 2.404939 4.068932 1.396818 1.396345 22 O 3.564036 2.869731 4.284632 1.191086 3.417449 23 O 4.045994 3.735742 4.992981 3.418152 1.191323 21 22 23 21 O 0.000000 22 O 2.268132 0.000000 23 O 2.266383 4.480968 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.172489 -1.062999 -0.513106 2 6 0 -1.167604 -1.434802 0.342136 3 6 0 -1.594591 1.216873 -0.127529 4 6 0 -2.375167 0.294953 -0.774867 5 1 0 -2.631139 -1.796880 -1.147720 6 1 0 -2.966594 0.584121 -1.622284 7 6 0 0.452431 -0.731264 -1.080442 8 1 0 0.164792 -1.434690 -1.823133 9 6 0 0.324484 0.635113 -1.155247 10 1 0 -0.004062 1.192024 -1.997874 11 1 0 -1.622626 2.248114 -0.423694 12 1 0 -0.882021 -2.468062 0.420686 13 6 0 -1.184430 0.932377 1.306764 14 1 0 -0.396346 1.596552 1.628816 15 1 0 -2.055624 1.157903 1.912759 16 6 0 -0.801954 -0.559826 1.529291 17 1 0 0.240374 -0.660727 1.781518 18 1 0 -1.358171 -0.938427 2.379872 19 6 0 1.580987 -1.044191 -0.174179 20 6 0 1.319577 1.230480 -0.229182 21 8 0 2.002201 0.170720 0.371413 22 8 0 2.093082 -2.080724 0.112255 23 8 0 1.557711 2.367476 0.034984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2100120 0.8878338 0.6783415 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.6892507027 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.602815737 A.U. after 15 cycles Convg = 0.7034D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163955 0.000007815 -0.000193878 2 6 -0.000369793 -0.000139318 0.000364824 3 6 -0.001210880 0.001017688 0.000225545 4 6 0.000167197 -0.000784953 0.000189374 5 1 0.000045496 0.000054732 -0.000132658 6 1 0.000026249 0.000133431 -0.000134181 7 6 0.000892632 0.000943407 0.000776602 8 1 -0.000191430 -0.000676855 0.000263107 9 6 -0.001921159 -0.000764106 0.000490202 10 1 0.000502307 -0.000086205 -0.001242362 11 1 0.000278638 0.000389873 -0.000061593 12 1 0.000397790 -0.000658735 -0.000511911 13 6 0.000321625 0.000284617 -0.000212255 14 1 -0.000101869 -0.000753565 -0.000033414 15 1 0.000852361 0.000222645 0.000440076 16 6 -0.000098218 -0.000736341 0.000568432 17 1 0.000301881 0.000918225 0.000494189 18 1 -0.000111295 -0.000112015 -0.000639430 19 6 -0.000075737 -0.000042855 0.000129705 20 6 0.000360449 0.000257608 0.000088280 21 8 -0.000252809 0.000402157 -0.000594614 22 8 0.000044520 0.000247697 -0.000328916 23 8 -0.000021910 -0.000124949 0.000054878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921159 RMS 0.000527088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001035742 RMS 0.000222177 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04057 0.00167 0.00211 0.00634 0.00952 Eigenvalues --- 0.01197 0.01248 0.01363 0.01627 0.01770 Eigenvalues --- 0.01953 0.02072 0.02562 0.02598 0.03264 Eigenvalues --- 0.03270 0.03627 0.03860 0.04030 0.04091 Eigenvalues --- 0.04721 0.04847 0.06371 0.06542 0.06647 Eigenvalues --- 0.07380 0.07573 0.07785 0.08880 0.09057 Eigenvalues --- 0.09919 0.11931 0.12204 0.12398 0.12894 Eigenvalues --- 0.14068 0.16394 0.19155 0.20221 0.22301 Eigenvalues --- 0.23325 0.23725 0.24200 0.24285 0.25048 Eigenvalues --- 0.26452 0.27130 0.29242 0.29324 0.29782 Eigenvalues --- 0.30294 0.30585 0.30920 0.32027 0.35324 Eigenvalues --- 0.35362 0.37394 0.38905 0.42721 0.46119 Eigenvalues --- 0.55837 0.85608 0.87035 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 -0.43342 -0.43055 -0.26808 -0.24585 -0.21676 R10 D60 D66 D81 D8 1 -0.21296 0.14518 -0.13716 0.12202 0.12133 RFO step: Lambda0=2.350226786D-08 Lambda=-7.89324811D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04373954 RMS(Int)= 0.00097124 Iteration 2 RMS(Cart)= 0.00114434 RMS(Int)= 0.00029441 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00029441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59070 0.00033 0.00000 -0.00066 -0.00053 2.59017 R2 2.64131 -0.00017 0.00000 -0.00044 -0.00021 2.64110 R3 2.02798 0.00001 0.00000 0.00009 0.00009 2.02807 R4 4.28564 -0.00039 0.00000 -0.02123 -0.02175 4.26389 R5 4.80439 0.00019 0.00000 -0.02573 -0.02568 4.77871 R6 2.03122 -0.00025 0.00000 -0.00141 -0.00091 2.03030 R7 2.87128 0.00061 0.00000 0.00108 0.00109 2.87236 R8 2.58988 -0.00026 0.00000 -0.00308 -0.00300 2.58688 R9 4.25818 -0.00019 0.00000 0.01881 0.01837 4.27655 R10 4.63988 0.00014 0.00000 0.03732 0.03755 4.67743 R11 2.02823 0.00008 0.00000 0.00272 0.00307 2.03130 R12 2.86988 -0.00017 0.00000 -0.00302 -0.00298 2.86689 R13 2.02784 0.00007 0.00000 0.00018 0.00018 2.02803 R14 2.00804 0.00030 0.00000 0.00237 0.00262 2.01065 R15 2.59722 -0.00074 0.00000 -0.00325 -0.00342 2.59381 R16 5.01779 -0.00045 0.00000 -0.04115 -0.04118 4.97661 R17 2.79837 -0.00042 0.00000 -0.00055 -0.00051 2.79786 R18 2.00713 0.00104 0.00000 0.00054 0.00071 2.00784 R19 4.97403 0.00019 0.00000 0.01940 0.01935 4.99338 R20 2.80436 0.00010 0.00000 -0.00213 -0.00211 2.80225 R21 2.04049 -0.00005 0.00000 -0.00043 -0.00043 2.04006 R22 2.05022 0.00005 0.00000 -0.00007 -0.00007 2.05015 R23 2.94123 0.00031 0.00000 0.00656 0.00660 2.94782 R24 2.03551 0.00026 0.00000 0.00191 0.00191 2.03742 R25 2.04946 -0.00008 0.00000 -0.00005 -0.00005 2.04941 R26 2.63960 -0.00019 0.00000 -0.00305 -0.00311 2.63649 R27 2.25083 -0.00027 0.00000 -0.00030 -0.00030 2.25053 R28 2.63871 -0.00019 0.00000 -0.00111 -0.00119 2.63752 R29 2.25127 -0.00004 0.00000 -0.00007 -0.00007 2.25121 A1 2.07900 0.00002 0.00000 -0.00123 -0.00147 2.07752 A2 2.09060 0.00011 0.00000 0.00249 0.00262 2.09322 A3 2.08481 -0.00013 0.00000 -0.00071 -0.00063 2.08418 A4 1.61897 0.00006 0.00000 0.01387 0.01357 1.63254 A5 1.42309 0.00013 0.00000 0.03166 0.03174 1.45483 A6 2.09560 -0.00029 0.00000 -0.00270 -0.00233 2.09327 A7 2.10324 -0.00003 0.00000 -0.00537 -0.00575 2.09749 A8 1.71081 -0.00017 0.00000 0.00986 0.00995 1.72076 A9 1.49376 -0.00019 0.00000 -0.03259 -0.03232 1.46144 A10 2.14039 -0.00013 0.00000 0.01109 0.01054 2.15092 A11 2.01810 0.00035 0.00000 0.00339 0.00337 2.02147 A12 1.66691 -0.00007 0.00000 -0.00791 -0.00808 1.65883 A13 1.57314 -0.00020 0.00000 -0.02539 -0.02520 1.54794 A14 2.09569 -0.00024 0.00000 -0.00030 -0.00022 2.09546 A15 2.06451 0.00049 0.00000 0.01549 0.01525 2.07976 A16 1.72376 -0.00019 0.00000 -0.00743 -0.00746 1.71630 A17 1.38620 0.00000 0.00000 0.01569 0.01585 1.40205 A18 2.14430 -0.00001 0.00000 -0.00539 -0.00572 2.13858 A19 2.03494 -0.00021 0.00000 -0.00850 -0.00839 2.02655 A20 2.07430 -0.00007 0.00000 -0.00016 -0.00043 2.07387 A21 2.08245 0.00005 0.00000 0.00129 0.00139 2.08384 A22 2.10092 0.00004 0.00000 -0.00073 -0.00060 2.10032 A23 1.85048 -0.00009 0.00000 0.01125 0.01066 1.86114 A24 1.66590 -0.00037 0.00000 -0.00688 -0.00682 1.65908 A25 2.20791 -0.00002 0.00000 0.00225 0.00259 2.21051 A26 1.39600 0.00004 0.00000 -0.02515 -0.02486 1.37114 A27 2.08765 -0.00013 0.00000 -0.00158 -0.00181 2.08584 A28 2.25784 -0.00007 0.00000 0.01856 0.01746 2.27530 A29 1.89056 0.00023 0.00000 -0.00104 -0.00105 1.88951 A30 1.46943 -0.00020 0.00000 0.01018 0.01055 1.47998 A31 1.88718 0.00028 0.00000 -0.00402 -0.00485 1.88233 A32 1.75472 -0.00042 0.00000 -0.03568 -0.03540 1.71932 A33 2.20589 -0.00006 0.00000 0.00476 0.00496 2.21086 A34 2.29558 0.00026 0.00000 -0.00082 -0.00226 2.29332 A35 1.87807 0.00005 0.00000 0.00248 0.00234 1.88041 A36 1.23486 -0.00005 0.00000 0.02374 0.02409 1.25895 A37 2.08533 0.00009 0.00000 0.00558 0.00521 2.09054 A38 1.64761 -0.00036 0.00000 -0.04696 -0.04674 1.60087 A39 1.94290 -0.00003 0.00000 -0.00440 -0.00409 1.93881 A40 1.84596 -0.00002 0.00000 0.00404 0.00434 1.85031 A41 1.96167 -0.00013 0.00000 0.00190 0.00087 1.96254 A42 1.86671 -0.00009 0.00000 -0.00865 -0.00882 1.85789 A43 1.94736 0.00011 0.00000 0.00273 0.00296 1.95032 A44 1.89311 0.00017 0.00000 0.00413 0.00452 1.89763 A45 1.96195 -0.00011 0.00000 0.00140 0.00041 1.96236 A46 1.94109 0.00038 0.00000 0.00959 0.00994 1.95103 A47 1.86328 -0.00001 0.00000 -0.01025 -0.01003 1.85325 A48 1.94023 -0.00011 0.00000 0.00227 0.00234 1.94257 A49 1.89736 -0.00009 0.00000 -0.00273 -0.00229 1.89507 A50 1.85452 -0.00007 0.00000 -0.00133 -0.00145 1.85307 A51 1.85987 -0.00015 0.00000 -0.00006 -0.00010 1.85977 A52 2.28993 -0.00009 0.00000 -0.00154 -0.00153 2.28840 A53 2.13333 0.00024 0.00000 0.00152 0.00152 2.13485 A54 1.86683 -0.00027 0.00000 -0.00235 -0.00238 1.86445 A55 2.28538 0.00017 0.00000 0.00204 0.00206 2.28744 A56 2.13087 0.00010 0.00000 0.00024 0.00025 2.13112 A57 1.92271 0.00013 0.00000 0.00081 0.00074 1.92345 D1 -1.17216 0.00005 0.00000 -0.00503 -0.00487 -1.17703 D2 -1.55699 -0.00003 0.00000 -0.01704 -0.01663 -1.57362 D3 -2.95081 0.00004 0.00000 0.00136 0.00151 -2.94930 D4 0.59038 -0.00011 0.00000 0.01411 0.01404 0.60443 D5 1.71267 0.00006 0.00000 -0.00272 -0.00270 1.70997 D6 1.32784 -0.00003 0.00000 -0.01474 -0.01446 1.31338 D7 -0.06598 0.00005 0.00000 0.00366 0.00368 -0.06230 D8 -2.80797 -0.00011 0.00000 0.01641 0.01621 -2.79176 D9 -0.04315 -0.00009 0.00000 0.01306 0.01308 -0.03007 D10 2.85867 0.00000 0.00000 0.01478 0.01466 2.87333 D11 -2.92885 -0.00013 0.00000 0.01029 0.01043 -2.91841 D12 -0.02703 -0.00004 0.00000 0.01201 0.01202 -0.01501 D13 1.15803 -0.00021 0.00000 -0.04984 -0.04969 1.10835 D14 3.09274 -0.00011 0.00000 -0.05093 -0.05094 3.04180 D15 -0.95967 -0.00016 0.00000 -0.04846 -0.04811 -1.00777 D16 0.97504 -0.00006 0.00000 -0.04955 -0.04936 0.92568 D17 -0.43336 0.00007 0.00000 -0.06382 -0.06390 -0.49726 D18 -2.62175 0.00000 0.00000 -0.07540 -0.07521 -2.69696 D19 1.64559 -0.00011 0.00000 -0.07292 -0.07282 1.57278 D20 1.27738 0.00003 0.00000 -0.04257 -0.04309 1.23428 D21 -0.91101 -0.00004 0.00000 -0.05416 -0.05441 -0.96542 D22 -2.92686 -0.00015 0.00000 -0.05167 -0.05201 -2.97887 D23 1.31281 0.00014 0.00000 -0.01614 -0.01638 1.29642 D24 -0.87558 0.00007 0.00000 -0.02773 -0.02770 -0.90328 D25 -2.89142 -0.00004 0.00000 -0.02525 -0.02530 -2.91673 D26 3.09094 0.00006 0.00000 -0.05038 -0.05071 3.04023 D27 0.90255 -0.00001 0.00000 -0.06197 -0.06203 0.84052 D28 -1.11329 -0.00012 0.00000 -0.05948 -0.05963 -1.17292 D29 1.17614 -0.00011 0.00000 -0.00252 -0.00273 1.17341 D30 -1.72307 -0.00020 0.00000 -0.00455 -0.00461 -1.72768 D31 1.61392 0.00010 0.00000 -0.01020 -0.01062 1.60330 D32 -1.28529 0.00000 0.00000 -0.01223 -0.01251 -1.29780 D33 2.97237 0.00001 0.00000 -0.00696 -0.00713 2.96525 D34 0.07316 -0.00009 0.00000 -0.00898 -0.00901 0.06415 D35 -0.62233 0.00005 0.00000 0.00716 0.00731 -0.61503 D36 2.76164 -0.00005 0.00000 0.00513 0.00542 2.76706 D37 -0.85623 -0.00018 0.00000 -0.05349 -0.05330 -0.90953 D38 -2.82182 -0.00015 0.00000 -0.03945 -0.03950 -2.86132 D39 1.23423 0.00026 0.00000 -0.04083 -0.04088 1.19335 D40 -0.73136 0.00029 0.00000 -0.02680 -0.02708 -0.75844 D41 2.90803 -0.00010 0.00000 -0.05726 -0.05753 2.85050 D42 -1.35380 -0.00023 0.00000 -0.06743 -0.06757 -1.42137 D43 0.70894 -0.00012 0.00000 -0.05891 -0.05891 0.65003 D44 1.14278 -0.00003 0.00000 -0.04782 -0.04765 1.09513 D45 -3.11906 -0.00017 0.00000 -0.05798 -0.05768 3.10645 D46 -1.05632 -0.00005 0.00000 -0.04946 -0.04902 -1.10534 D47 0.97883 -0.00022 0.00000 -0.03002 -0.03000 0.94883 D48 3.00019 -0.00036 0.00000 -0.04019 -0.04004 2.96014 D49 -1.22026 -0.00025 0.00000 -0.03167 -0.03138 -1.25164 D50 -0.67104 -0.00008 0.00000 -0.04179 -0.04186 -0.71289 D51 1.35031 -0.00021 0.00000 -0.05196 -0.05189 1.29842 D52 -2.87013 -0.00010 0.00000 -0.04344 -0.04324 -2.91337 D53 -0.17001 0.00008 0.00000 0.05776 0.05760 -0.11241 D54 -1.93494 -0.00004 0.00000 0.04419 0.04416 -1.89078 D55 -0.25831 0.00004 0.00000 0.08552 0.08534 -0.17297 D56 1.71155 -0.00025 0.00000 0.01644 0.01633 1.72788 D57 1.66790 0.00030 0.00000 0.06278 0.06264 1.73053 D58 -0.09704 0.00018 0.00000 0.04921 0.04921 -0.04783 D59 1.57959 0.00026 0.00000 0.09053 0.09038 1.66997 D60 -2.73373 -0.00003 0.00000 0.02145 0.02137 -2.71237 D61 -0.23635 0.00034 0.00000 0.08261 0.08295 -0.15340 D62 -2.00129 0.00022 0.00000 0.06904 0.06952 -1.93177 D63 -0.32466 0.00030 0.00000 0.11036 0.11070 -0.21396 D64 1.64520 0.00000 0.00000 0.04128 0.04168 1.68689 D65 -1.94132 0.00045 0.00000 0.06133 0.06136 -1.87996 D66 2.57693 0.00032 0.00000 0.04777 0.04793 2.62486 D67 -2.02963 0.00040 0.00000 0.08909 0.08910 -1.94053 D68 -0.05977 0.00011 0.00000 0.02001 0.02009 -0.03968 D69 -1.79608 0.00017 0.00000 -0.01756 -0.01716 -1.81325 D70 1.33326 -0.00002 0.00000 -0.02510 -0.02487 1.30839 D71 2.81605 0.00014 0.00000 -0.00845 -0.00834 2.80770 D72 -0.33780 -0.00006 0.00000 -0.01600 -0.01604 -0.35384 D73 0.10435 -0.00002 0.00000 -0.00832 -0.00854 0.09581 D74 -3.04950 -0.00022 0.00000 -0.01587 -0.01624 -3.06574 D75 -2.15820 0.00010 0.00000 -0.03142 -0.03067 -2.18888 D76 0.97114 -0.00010 0.00000 -0.03897 -0.03837 0.93276 D77 1.96684 -0.00003 0.00000 -0.04345 -0.04386 1.92298 D78 -1.15914 0.00007 0.00000 -0.03909 -0.03943 -1.19857 D79 -0.00573 -0.00017 0.00000 -0.02473 -0.02462 -0.03035 D80 -3.13171 -0.00007 0.00000 -0.02037 -0.02019 3.13129 D81 -2.68356 -0.00032 0.00000 -0.05003 -0.05018 -2.73374 D82 0.47365 -0.00021 0.00000 -0.04567 -0.04575 0.42790 D83 2.37180 -0.00005 0.00000 -0.04988 -0.05002 2.32178 D84 -0.75418 0.00006 0.00000 -0.04552 -0.04559 -0.79977 D85 -0.18417 0.00019 0.00000 0.08163 0.08156 -0.10261 D86 2.00469 0.00053 0.00000 0.09721 0.09697 2.10167 D87 -2.24308 0.00033 0.00000 0.09524 0.09517 -2.14791 D88 -2.38085 0.00025 0.00000 0.08385 0.08400 -2.29685 D89 -0.19199 0.00059 0.00000 0.09942 0.09941 -0.09257 D90 1.84343 0.00039 0.00000 0.09746 0.09761 1.94103 D91 1.85054 0.00020 0.00000 0.09028 0.09027 1.94081 D92 -2.24379 0.00053 0.00000 0.10586 0.10568 -2.13810 D93 -0.20837 0.00033 0.00000 0.10389 0.10388 -0.10450 D94 -0.10891 -0.00009 0.00000 -0.00791 -0.00760 -0.11652 D95 3.04358 0.00009 0.00000 -0.00118 -0.00071 3.04286 D96 0.07363 0.00017 0.00000 0.01983 0.01954 0.09317 D97 -3.08189 0.00007 0.00000 0.01596 0.01562 -3.06627 Item Value Threshold Converged? Maximum Force 0.001036 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.182094 0.001800 NO RMS Displacement 0.043731 0.001200 NO Predicted change in Energy=-4.996212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034273 -0.133254 0.179370 2 6 0 -0.045302 0.089741 1.529423 3 6 0 2.403169 0.054134 0.338351 4 6 0 1.291947 -0.169793 -0.429101 5 1 0 -0.819922 -0.505425 -0.353186 6 1 0 1.388269 -0.582312 -1.415142 7 6 0 0.915281 -1.883561 2.053339 8 1 0 0.094114 -2.431966 1.657091 9 6 0 2.192497 -1.844191 1.552180 10 1 0 2.563586 -2.386606 0.717321 11 1 0 3.382407 -0.127385 -0.066113 12 1 0 -0.978391 -0.053465 2.042404 13 6 0 2.325859 1.053255 1.477366 14 1 0 3.148878 0.923979 2.163924 15 1 0 2.452846 2.031744 1.026335 16 6 0 0.949765 1.014753 2.211011 17 1 0 1.069217 0.774360 3.255218 18 1 0 0.512431 2.006600 2.177478 19 6 0 0.979237 -1.615469 3.508022 20 6 0 3.104870 -1.493912 2.667452 21 8 0 2.307072 -1.298445 3.795871 22 8 0 0.130429 -1.620730 4.343369 23 8 0 4.288098 -1.358880 2.697515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370657 0.000000 3 C 2.381608 2.723037 0.000000 4 C 1.397611 2.385667 1.368919 0.000000 5 H 1.073209 2.120961 3.343598 2.139721 0.000000 6 H 2.139492 3.343238 2.123634 1.073185 2.451483 7 C 2.711367 2.256353 2.984904 3.039964 3.271323 8 H 2.733371 2.528783 3.640262 3.302186 2.930570 9 C 3.077311 2.957762 2.263051 2.745919 3.807543 10 H 3.429929 3.687561 2.475190 2.801002 4.016585 11 H 3.357126 3.787092 1.074917 2.122164 4.229054 12 H 2.121969 1.074390 3.788183 3.358021 2.442997 13 C 2.888591 2.559975 1.517094 2.489866 3.959336 14 H 3.841478 3.361745 2.155325 3.371692 4.912272 15 H 3.354707 3.203937 2.094452 2.883182 4.364781 16 C 2.506713 1.519989 2.557739 2.913834 3.466676 17 H 3.369824 2.165462 3.287289 3.809887 4.269342 18 H 2.966487 2.098902 3.281677 3.484047 3.806533 19 C 3.764286 2.805758 3.855123 4.205794 4.402057 20 C 4.179774 3.704950 2.883321 3.824738 5.050283 21 O 4.427456 3.549297 3.713913 4.489401 5.255630 22 O 4.422751 3.297710 4.900071 5.121603 4.919828 23 O 5.092960 4.716069 3.333949 4.490721 6.010577 6 7 8 9 10 6 H 0.000000 7 C 3.734611 0.000000 8 H 3.812436 1.063991 0.000000 9 C 3.323269 1.372585 2.181673 0.000000 10 H 3.030552 2.180575 2.642635 1.062502 0.000000 11 H 2.450188 3.696341 4.369599 2.642382 2.527512 12 H 4.223196 2.633508 2.637424 3.674445 4.443534 13 C 3.452644 3.308528 4.142433 2.901478 3.530839 14 H 4.263610 3.589354 4.566271 2.991933 3.659945 15 H 3.731946 4.329948 5.087846 3.920097 4.430527 16 C 3.986463 2.902804 3.594279 3.186221 4.050281 17 H 4.873870 2.921087 3.712865 3.319474 4.320390 18 H 4.514031 3.912934 4.488504 4.247612 5.063552 19 C 5.047005 1.480564 2.208180 2.312927 3.300429 20 C 4.521648 2.307219 3.311409 1.482886 2.211990 21 O 5.339635 2.305615 3.279701 2.311951 3.275266 22 O 5.985058 2.435018 2.806335 3.477470 4.433401 23 O 5.091759 3.473636 4.452359 2.436979 2.819810 11 12 13 14 15 11 H 0.000000 12 H 4.844365 0.000000 13 C 2.211907 3.530179 0.000000 14 H 2.476483 4.243172 1.079553 0.000000 15 H 2.592173 4.141724 1.084894 1.733699 0.000000 16 C 3.522431 2.210725 1.559920 2.201489 2.167252 17 H 4.146714 2.519704 2.194923 2.353359 2.909186 18 H 4.221890 2.546500 2.165074 2.850106 2.256319 19 C 4.556760 2.901758 3.613730 3.600380 4.651070 20 C 3.068681 4.374768 2.917400 2.470157 3.943178 21 O 4.176440 3.926689 3.302470 2.882890 4.333790 22 O 5.678819 2.996705 4.492670 4.509608 5.453156 23 O 3.158243 5.465271 3.340291 2.606528 4.202062 16 17 18 19 20 16 C 0.000000 17 H 1.078159 0.000000 18 H 1.084503 1.729147 0.000000 19 C 2.932776 2.404847 3.886855 0.000000 20 C 3.338596 3.103935 4.383424 2.289029 0.000000 21 O 3.115277 2.474088 4.094296 1.395173 1.395715 22 O 3.487698 2.793180 4.241997 1.190927 3.416443 23 O 4.124960 3.901659 5.084542 3.416332 1.191288 21 22 23 21 O 0.000000 22 O 2.267465 0.000000 23 O 2.265945 4.479243 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.213027 -0.955770 -0.557597 2 6 0 -1.217089 -1.420916 0.261212 3 6 0 -1.528875 1.266923 -0.044149 4 6 0 -2.361608 0.423326 -0.728867 5 1 0 -2.708936 -1.627139 -1.232220 6 1 0 -2.958358 0.791984 -1.541091 7 6 0 0.430705 -0.716519 -1.109821 8 1 0 0.142253 -1.401644 -1.871055 9 6 0 0.340260 0.652086 -1.162053 10 1 0 0.006544 1.235030 -1.985291 11 1 0 -1.513057 2.315737 -0.279066 12 1 0 -0.973495 -2.467305 0.267981 13 6 0 -1.082180 0.889373 1.355671 14 1 0 -0.224754 1.470578 1.659735 15 1 0 -1.895119 1.172660 2.015878 16 6 0 -0.825226 -0.641862 1.506157 17 1 0 0.193097 -0.841202 1.798916 18 1 0 -1.449645 -1.019834 2.308269 19 6 0 1.530995 -1.073824 -0.185827 20 6 0 1.348046 1.207515 -0.226736 21 8 0 1.977928 0.120217 0.380761 22 8 0 1.999573 -2.130018 0.102610 23 8 0 1.628684 2.333444 0.042881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2060522 0.8981451 0.6847240 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1522135373 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603347359 A.U. after 13 cycles Convg = 0.5858D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126551 -0.000080959 -0.000222915 2 6 -0.000737195 -0.000302801 0.000704197 3 6 0.001645677 0.000322740 -0.000526137 4 6 -0.000558894 0.000085235 -0.000088525 5 1 0.000020834 -0.000038195 0.000085797 6 1 0.000048938 -0.000043898 0.000098048 7 6 -0.001011223 -0.000006784 0.000194331 8 1 0.000586809 0.000099722 0.000149838 9 6 0.000154203 -0.000189835 0.000076213 10 1 0.000218350 -0.000325737 -0.000499295 11 1 -0.000726955 0.000203722 0.000194159 12 1 0.000138102 0.000027912 -0.000082131 13 6 -0.000290994 0.000051305 0.000835547 14 1 -0.000226044 -0.000159171 0.000066072 15 1 -0.000145912 0.000107167 0.000133031 16 6 0.000621228 0.000431926 -0.000678427 17 1 -0.000214186 0.000076172 -0.000192287 18 1 0.000042710 0.000081470 -0.000381217 19 6 0.000002493 0.000116044 -0.000053376 20 6 0.000134215 -0.000243051 -0.000345780 21 8 0.000171319 0.000027004 0.000311681 22 8 -0.000135498 -0.000018977 0.000169766 23 8 0.000135475 -0.000221011 0.000051409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645677 RMS 0.000377497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000658987 RMS 0.000163955 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04056 0.00115 0.00196 0.00635 0.00955 Eigenvalues --- 0.01192 0.01254 0.01363 0.01613 0.01761 Eigenvalues --- 0.01948 0.02064 0.02559 0.02598 0.03256 Eigenvalues --- 0.03274 0.03626 0.03859 0.04033 0.04090 Eigenvalues --- 0.04714 0.04835 0.06381 0.06531 0.06602 Eigenvalues --- 0.07358 0.07575 0.07780 0.08898 0.09055 Eigenvalues --- 0.09907 0.11932 0.12208 0.12389 0.12888 Eigenvalues --- 0.14080 0.16380 0.19195 0.20226 0.22307 Eigenvalues --- 0.23342 0.23733 0.24205 0.24316 0.25153 Eigenvalues --- 0.26480 0.27140 0.29248 0.29325 0.29780 Eigenvalues --- 0.30297 0.30587 0.30918 0.32024 0.35325 Eigenvalues --- 0.35362 0.37384 0.38913 0.42714 0.46154 Eigenvalues --- 0.55876 0.85607 0.87034 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 -0.43305 -0.43117 -0.26621 -0.24560 -0.21999 R10 D60 D66 D81 D8 1 -0.21034 0.14394 -0.14052 0.12399 0.12030 RFO step: Lambda0=2.122389984D-07 Lambda=-3.22821364D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04226211 RMS(Int)= 0.00079869 Iteration 2 RMS(Cart)= 0.00094617 RMS(Int)= 0.00030989 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00030989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59017 0.00012 0.00000 0.00139 0.00145 2.59162 R2 2.64110 -0.00001 0.00000 -0.00042 -0.00031 2.64080 R3 2.02807 -0.00005 0.00000 -0.00021 -0.00021 2.02786 R4 4.26389 0.00023 0.00000 -0.00364 -0.00419 4.25970 R5 4.77871 -0.00011 0.00000 -0.02578 -0.02575 4.75295 R6 2.03030 -0.00015 0.00000 -0.00115 -0.00065 2.02966 R7 2.87236 0.00000 0.00000 -0.00099 -0.00096 2.87140 R8 2.58688 0.00044 0.00000 0.00279 0.00284 2.58972 R9 4.27655 0.00030 0.00000 0.00536 0.00484 4.28138 R10 4.67743 0.00032 0.00000 0.04470 0.04482 4.72225 R11 2.03130 -0.00065 0.00000 -0.00453 -0.00410 2.02719 R12 2.86689 0.00052 0.00000 0.00138 0.00146 2.86835 R13 2.02803 -0.00007 0.00000 -0.00015 -0.00015 2.02788 R14 2.01065 -0.00051 0.00000 -0.00290 -0.00261 2.00804 R15 2.59381 0.00066 0.00000 0.00189 0.00168 2.59549 R16 4.97661 0.00005 0.00000 -0.00461 -0.00459 4.97202 R17 2.79786 0.00023 0.00000 0.00161 0.00166 2.79952 R18 2.00784 0.00044 0.00000 0.00490 0.00519 2.01302 R19 4.99338 -0.00005 0.00000 0.00223 0.00225 4.99563 R20 2.80225 -0.00007 0.00000 -0.00210 -0.00213 2.80012 R21 2.04006 -0.00011 0.00000 -0.00052 -0.00052 2.03954 R22 2.05015 0.00002 0.00000 0.00008 0.00008 2.05024 R23 2.94782 -0.00056 0.00000 -0.00100 -0.00086 2.94696 R24 2.03742 -0.00023 0.00000 0.00094 0.00094 2.03836 R25 2.04941 0.00007 0.00000 0.00026 0.00026 2.04967 R26 2.63649 0.00029 0.00000 0.00010 0.00010 2.63660 R27 2.25053 0.00022 0.00000 0.00037 0.00037 2.25089 R28 2.63752 0.00026 0.00000 0.00002 -0.00004 2.63748 R29 2.25121 0.00011 0.00000 0.00006 0.00006 2.25127 A1 2.07752 0.00003 0.00000 -0.00019 -0.00041 2.07711 A2 2.09322 -0.00006 0.00000 0.00136 0.00147 2.09469 A3 2.08418 0.00005 0.00000 -0.00031 -0.00026 2.08392 A4 1.63254 -0.00006 0.00000 0.00713 0.00680 1.63934 A5 1.45483 0.00000 0.00000 0.02518 0.02521 1.48003 A6 2.09327 0.00019 0.00000 0.00376 0.00388 2.09715 A7 2.09749 -0.00022 0.00000 -0.00832 -0.00840 2.08909 A8 1.72076 0.00017 0.00000 0.00358 0.00355 1.72431 A9 1.46144 0.00006 0.00000 -0.01702 -0.01679 1.44465 A10 2.15092 0.00008 0.00000 0.00288 0.00239 2.15331 A11 2.02147 0.00001 0.00000 0.00038 0.00037 2.02184 A12 1.65883 -0.00013 0.00000 -0.01037 -0.01067 1.64816 A13 1.54794 -0.00011 0.00000 -0.02887 -0.02869 1.51925 A14 2.09546 0.00006 0.00000 -0.00033 -0.00032 2.09514 A15 2.07976 -0.00027 0.00000 0.00473 0.00460 2.08436 A16 1.71630 0.00010 0.00000 0.00036 0.00036 1.71666 A17 1.40205 -0.00005 0.00000 0.01613 0.01631 1.41836 A18 2.13858 0.00020 0.00000 0.00407 0.00345 2.14202 A19 2.02655 0.00022 0.00000 0.00003 0.00015 2.02670 A20 2.07387 0.00010 0.00000 0.00344 0.00321 2.07708 A21 2.08384 0.00002 0.00000 -0.00052 -0.00046 2.08337 A22 2.10032 -0.00012 0.00000 -0.00452 -0.00442 2.09590 A23 1.86114 -0.00004 0.00000 0.00943 0.00864 1.86978 A24 1.65908 0.00021 0.00000 0.00743 0.00772 1.66680 A25 2.21051 0.00004 0.00000 -0.00278 -0.00228 2.20823 A26 1.37114 0.00001 0.00000 -0.02644 -0.02615 1.34499 A27 2.08584 0.00006 0.00000 0.00440 0.00411 2.08995 A28 2.27530 -0.00008 0.00000 0.01158 0.01026 2.28556 A29 1.88951 -0.00013 0.00000 -0.00289 -0.00301 1.88651 A30 1.47998 0.00019 0.00000 0.02465 0.02501 1.50499 A31 1.88233 -0.00001 0.00000 -0.00232 -0.00316 1.87917 A32 1.71932 0.00012 0.00000 -0.02481 -0.02452 1.69480 A33 2.21086 0.00011 0.00000 -0.00062 -0.00024 2.21062 A34 2.29332 -0.00015 0.00000 -0.00042 -0.00191 2.29141 A35 1.88041 0.00005 0.00000 0.00275 0.00272 1.88313 A36 1.25895 0.00001 0.00000 0.03429 0.03451 1.29346 A37 2.09054 -0.00017 0.00000 -0.00094 -0.00123 2.08931 A38 1.60087 0.00010 0.00000 -0.03985 -0.03950 1.56138 A39 1.93881 0.00009 0.00000 0.00178 0.00206 1.94087 A40 1.85031 0.00008 0.00000 -0.00083 -0.00067 1.84964 A41 1.96254 -0.00003 0.00000 0.00176 0.00105 1.96359 A42 1.85789 0.00005 0.00000 -0.00200 -0.00212 1.85577 A43 1.95032 -0.00004 0.00000 0.00192 0.00190 1.95222 A44 1.89763 -0.00015 0.00000 -0.00317 -0.00272 1.89490 A45 1.96236 0.00038 0.00000 0.00520 0.00448 1.96684 A46 1.95103 -0.00026 0.00000 -0.00378 -0.00358 1.94745 A47 1.85325 -0.00006 0.00000 -0.00410 -0.00388 1.84937 A48 1.94257 -0.00012 0.00000 0.00288 0.00293 1.94550 A49 1.89507 -0.00008 0.00000 -0.00138 -0.00096 1.89411 A50 1.85307 0.00013 0.00000 0.00059 0.00046 1.85353 A51 1.85977 0.00003 0.00000 0.00110 0.00106 1.86083 A52 2.28840 0.00001 0.00000 -0.00060 -0.00057 2.28782 A53 2.13485 -0.00004 0.00000 -0.00050 -0.00049 2.13436 A54 1.86445 0.00005 0.00000 -0.00132 -0.00148 1.86297 A55 2.28744 -0.00003 0.00000 0.00072 0.00080 2.28825 A56 2.13112 -0.00002 0.00000 0.00060 0.00067 2.13180 A57 1.92345 0.00001 0.00000 -0.00021 -0.00025 1.92320 D1 -1.17703 -0.00016 0.00000 -0.00438 -0.00411 -1.18114 D2 -1.57362 -0.00007 0.00000 -0.01443 -0.01388 -1.58750 D3 -2.94930 -0.00010 0.00000 -0.00888 -0.00866 -2.95796 D4 0.60443 -0.00004 0.00000 0.00259 0.00254 0.60696 D5 1.70997 -0.00008 0.00000 -0.00062 -0.00056 1.70941 D6 1.31338 0.00000 0.00000 -0.01068 -0.01033 1.30305 D7 -0.06230 -0.00003 0.00000 -0.00513 -0.00511 -0.06741 D8 -2.79176 0.00004 0.00000 0.00634 0.00609 -2.78567 D9 -0.03007 0.00011 0.00000 0.01899 0.01896 -0.01111 D10 2.87333 0.00006 0.00000 0.01090 0.01071 2.88404 D11 -2.91841 0.00005 0.00000 0.01500 0.01518 -2.90323 D12 -0.01501 0.00000 0.00000 0.00692 0.00693 -0.00808 D13 1.10835 -0.00004 0.00000 -0.05551 -0.05541 1.05293 D14 3.04180 -0.00012 0.00000 -0.05401 -0.05399 2.98781 D15 -1.00777 0.00017 0.00000 -0.04910 -0.04888 -1.05665 D16 0.92568 0.00009 0.00000 -0.04760 -0.04746 0.87823 D17 -0.49726 -0.00016 0.00000 -0.04801 -0.04807 -0.54532 D18 -2.69696 -0.00009 0.00000 -0.05298 -0.05269 -2.74965 D19 1.57278 -0.00009 0.00000 -0.04938 -0.04919 1.52359 D20 1.23428 -0.00018 0.00000 -0.03944 -0.03998 1.19430 D21 -0.96542 -0.00011 0.00000 -0.04440 -0.04460 -1.01003 D22 -2.97887 -0.00011 0.00000 -0.04080 -0.04111 -3.01997 D23 1.29642 -0.00027 0.00000 -0.01709 -0.01750 1.27893 D24 -0.90328 -0.00021 0.00000 -0.02206 -0.02212 -0.92540 D25 -2.91673 -0.00020 0.00000 -0.01846 -0.01862 -2.93535 D26 3.04023 -0.00014 0.00000 -0.03787 -0.03826 3.00197 D27 0.84052 -0.00007 0.00000 -0.04284 -0.04288 0.79765 D28 -1.17292 -0.00007 0.00000 -0.03924 -0.03938 -1.21230 D29 1.17341 0.00000 0.00000 -0.00137 -0.00158 1.17183 D30 -1.72768 0.00004 0.00000 0.00622 0.00617 -1.72151 D31 1.60330 0.00008 0.00000 -0.00959 -0.01005 1.59325 D32 -1.29780 0.00011 0.00000 -0.00200 -0.00230 -1.30010 D33 2.96525 -0.00005 0.00000 -0.00798 -0.00817 2.95708 D34 0.06415 -0.00002 0.00000 -0.00039 -0.00042 0.06374 D35 -0.61503 0.00002 0.00000 0.00333 0.00337 -0.61166 D36 2.76706 0.00005 0.00000 0.01092 0.01112 2.77818 D37 -0.90953 -0.00001 0.00000 -0.05561 -0.05548 -0.96501 D38 -2.86132 -0.00010 0.00000 -0.04784 -0.04778 -2.90910 D39 1.19335 -0.00030 0.00000 -0.05299 -0.05303 1.14031 D40 -0.75844 -0.00039 0.00000 -0.04522 -0.04534 -0.80378 D41 2.85050 -0.00019 0.00000 -0.04413 -0.04432 2.80618 D42 -1.42137 -0.00004 0.00000 -0.04607 -0.04617 -1.46754 D43 0.65003 -0.00019 0.00000 -0.04947 -0.04932 0.60071 D44 1.09513 -0.00003 0.00000 -0.03338 -0.03316 1.06197 D45 3.10645 0.00012 0.00000 -0.03532 -0.03501 3.07143 D46 -1.10534 -0.00003 0.00000 -0.03872 -0.03816 -1.14350 D47 0.94883 0.00003 0.00000 -0.01006 -0.00996 0.93887 D48 2.96014 0.00018 0.00000 -0.01200 -0.01182 2.94833 D49 -1.25164 0.00003 0.00000 -0.01540 -0.01496 -1.26661 D50 -0.71289 -0.00016 0.00000 -0.03341 -0.03340 -0.74629 D51 1.29842 -0.00001 0.00000 -0.03535 -0.03525 1.26317 D52 -2.91337 -0.00016 0.00000 -0.03875 -0.03840 -2.95177 D53 -0.11241 0.00011 0.00000 0.06332 0.06334 -0.04907 D54 -1.89078 0.00016 0.00000 0.03792 0.03802 -1.85276 D55 -0.17297 0.00016 0.00000 0.09176 0.09172 -0.08126 D56 1.72788 0.00026 0.00000 0.03543 0.03545 1.76333 D57 1.73053 0.00002 0.00000 0.05402 0.05392 1.78445 D58 -0.04783 0.00007 0.00000 0.02862 0.02860 -0.01923 D59 1.66997 0.00007 0.00000 0.08246 0.08230 1.75227 D60 -2.71237 0.00017 0.00000 0.02612 0.02603 -2.68633 D61 -0.15340 0.00005 0.00000 0.08948 0.08971 -0.06369 D62 -1.93177 0.00010 0.00000 0.06408 0.06439 -1.86738 D63 -0.21396 0.00010 0.00000 0.11792 0.11809 -0.09588 D64 1.68689 0.00020 0.00000 0.06159 0.06182 1.74871 D65 -1.87996 -0.00006 0.00000 0.05237 0.05240 -1.82756 D66 2.62486 -0.00001 0.00000 0.02697 0.02709 2.65194 D67 -1.94053 -0.00001 0.00000 0.08081 0.08078 -1.85974 D68 -0.03968 0.00009 0.00000 0.02448 0.02452 -0.01516 D69 -1.81325 -0.00010 0.00000 -0.02450 -0.02399 -1.83724 D70 1.30839 0.00001 0.00000 -0.02471 -0.02437 1.28402 D71 2.80770 -0.00017 0.00000 -0.01573 -0.01563 2.79207 D72 -0.35384 -0.00006 0.00000 -0.01594 -0.01601 -0.36985 D73 0.09581 -0.00010 0.00000 -0.01216 -0.01240 0.08340 D74 -3.06574 0.00001 0.00000 -0.01237 -0.01278 -3.07852 D75 -2.18888 -0.00006 0.00000 -0.03284 -0.03203 -2.22091 D76 0.93276 0.00005 0.00000 -0.03304 -0.03241 0.90035 D77 1.92298 -0.00001 0.00000 -0.04000 -0.04054 1.88244 D78 -1.19857 -0.00004 0.00000 -0.03979 -0.04019 -1.23876 D79 -0.03035 -0.00005 0.00000 -0.02823 -0.02805 -0.05840 D80 3.13129 -0.00008 0.00000 -0.02801 -0.02770 3.10359 D81 -2.73374 -0.00005 0.00000 -0.03053 -0.03062 -2.76436 D82 0.42790 -0.00008 0.00000 -0.03031 -0.03028 0.39762 D83 2.32178 -0.00015 0.00000 -0.04685 -0.04737 2.27441 D84 -0.79977 -0.00018 0.00000 -0.04663 -0.04702 -0.84679 D85 -0.10261 0.00018 0.00000 0.06549 0.06556 -0.03705 D86 2.10167 0.00004 0.00000 0.06683 0.06666 2.16832 D87 -2.14791 0.00009 0.00000 0.06836 0.06831 -2.07961 D88 -2.29685 0.00012 0.00000 0.06019 0.06044 -2.23641 D89 -0.09257 -0.00003 0.00000 0.06152 0.06154 -0.03104 D90 1.94103 0.00002 0.00000 0.06306 0.06319 2.00422 D91 1.94081 0.00017 0.00000 0.06350 0.06362 2.00443 D92 -2.13810 0.00002 0.00000 0.06483 0.06472 -2.07339 D93 -0.10450 0.00007 0.00000 0.06636 0.06637 -0.03813 D94 -0.11652 0.00006 0.00000 -0.00634 -0.00593 -0.12245 D95 3.04286 -0.00004 0.00000 -0.00615 -0.00559 3.03727 D96 0.09317 -0.00001 0.00000 0.02079 0.02039 0.11356 D97 -3.06627 0.00002 0.00000 0.02060 0.02009 -3.04617 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.166746 0.001800 NO RMS Displacement 0.042284 0.001200 NO Predicted change in Energy=-1.911120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039732 -0.144358 0.166577 2 6 0 -0.063789 0.078042 1.515885 3 6 0 2.407442 0.064965 0.362601 4 6 0 1.306729 -0.157685 -0.422834 5 1 0 -0.799590 -0.529568 -0.379946 6 1 0 1.423336 -0.559916 -1.410847 7 6 0 0.914822 -1.875552 2.069881 8 1 0 0.080803 -2.425598 1.707935 9 6 0 2.179275 -1.860963 1.533811 10 1 0 2.517057 -2.410494 0.686067 11 1 0 3.390905 -0.107194 -0.029755 12 1 0 -1.001441 -0.073399 2.017335 13 6 0 2.311603 1.040574 1.521446 14 1 0 3.104055 0.877306 2.235729 15 1 0 2.480826 2.024962 1.097848 16 6 0 0.907176 1.026282 2.199174 17 1 0 0.980978 0.824732 3.256259 18 1 0 0.471157 2.015362 2.109430 19 6 0 1.024863 -1.574145 3.516156 20 6 0 3.130575 -1.528609 2.620172 21 8 0 2.366639 -1.280831 3.761649 22 8 0 0.198802 -1.539687 4.373598 23 8 0 4.318674 -1.441055 2.621325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371426 0.000000 3 C 2.385014 2.727126 0.000000 4 C 1.397449 2.385899 1.370420 0.000000 5 H 1.073097 2.122444 3.345131 2.139326 0.000000 6 H 2.138998 3.344292 2.122276 1.073106 2.450526 7 C 2.717605 2.254134 2.984682 3.052587 3.279106 8 H 2.753457 2.515155 3.664161 3.344623 2.954534 9 C 3.064915 2.965029 2.265610 2.736960 3.782686 10 H 3.397407 3.679969 2.498908 2.787419 3.959092 11 H 3.357124 3.789225 1.072745 2.121521 4.226261 12 H 2.124708 1.074048 3.791803 3.359937 2.448630 13 C 2.898470 2.563003 1.517867 2.495159 3.969907 14 H 3.836048 3.345480 2.157261 3.371876 4.905048 15 H 3.395903 3.231148 2.094651 2.907736 4.412554 16 C 2.500861 1.519479 2.558893 2.904539 3.462020 17 H 3.372123 2.162866 3.314408 3.821907 4.269255 18 H 2.936868 2.095632 3.256480 3.439865 3.780008 19 C 3.772857 2.813534 3.813544 4.195408 4.427119 20 C 4.182055 3.742291 2.856400 3.803384 5.044303 21 O 4.430644 3.577286 3.656003 4.460355 5.267088 22 O 4.435230 3.294317 4.851916 5.113041 4.961180 23 O 5.100642 4.768190 3.320051 4.470543 6.002921 6 7 8 9 10 6 H 0.000000 7 C 3.755656 0.000000 8 H 3.874270 1.062611 0.000000 9 C 3.306838 1.373472 2.180073 0.000000 10 H 3.002983 2.183634 2.641927 1.065246 0.000000 11 H 2.446160 3.696829 4.399016 2.643575 2.565385 12 H 4.227135 2.631080 2.607646 3.680508 4.428782 13 C 3.456722 3.279569 4.126209 2.904579 3.556675 14 H 4.264732 3.521147 4.508636 2.974227 3.681799 15 H 3.754122 4.314073 5.093113 3.921914 4.454677 16 C 3.976770 2.904724 3.583251 3.224458 4.085663 17 H 4.888231 2.950154 3.711101 3.408181 4.408186 18 H 4.464420 3.916327 4.476126 4.274916 5.079357 19 C 5.046068 1.481441 2.210404 2.311844 3.306890 20 C 4.483541 2.309275 3.307246 1.481760 2.212439 21 O 5.307000 2.307281 3.279219 2.309745 3.279934 22 O 5.993266 2.435693 2.811497 3.477051 4.441901 23 O 5.041606 3.475498 4.445577 2.436398 2.816178 11 12 13 14 15 11 H 0.000000 12 H 4.846073 0.000000 13 C 2.210992 3.530312 0.000000 14 H 2.486753 4.219791 1.079277 0.000000 15 H 2.577949 4.168304 1.084938 1.732138 0.000000 16 C 3.524458 2.210245 1.559466 2.202228 2.164868 17 H 4.180205 2.504308 2.196981 2.356204 2.889434 18 H 4.195984 2.557333 2.164065 2.871111 2.249924 19 C 4.508168 2.933362 3.531476 3.460079 4.574015 20 C 3.018327 4.422059 2.911806 2.436580 3.920141 21 O 4.098937 3.980513 3.226525 2.744042 4.247015 22 O 5.624150 3.023666 4.388217 4.341985 5.352092 23 O 3.109367 5.526202 3.375878 2.645520 4.208555 16 17 18 19 20 16 C 0.000000 17 H 1.078655 0.000000 18 H 1.084641 1.729952 0.000000 19 C 2.917279 2.413314 3.894873 0.000000 20 C 3.412948 3.250167 4.460168 2.288861 0.000000 21 O 3.145494 2.570772 4.145789 1.395228 1.395695 22 O 3.437166 2.729602 4.223625 1.191121 3.416126 23 O 4.231345 4.083766 5.197330 3.415790 1.191321 21 22 23 21 O 0.000000 22 O 2.267378 0.000000 23 O 2.266374 4.478117 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.260299 -0.816277 -0.615388 2 6 0 -1.297863 -1.394442 0.172171 3 6 0 -1.444484 1.325715 0.043858 4 6 0 -2.330759 0.577600 -0.686135 5 1 0 -2.789851 -1.407824 -1.337318 6 1 0 -2.907503 1.036485 -1.466102 7 6 0 0.405418 -0.700541 -1.131077 8 1 0 0.107505 -1.355096 -1.913349 9 6 0 0.364317 0.672130 -1.153664 10 1 0 0.043538 1.285583 -1.963309 11 1 0 -1.368242 2.382570 -0.123555 12 1 0 -1.114951 -2.451118 0.112523 13 6 0 -0.996895 0.831073 1.407278 14 1 0 -0.081873 1.312848 1.716252 15 1 0 -1.761623 1.151461 2.107016 16 6 0 -0.884915 -0.723053 1.471220 17 1 0 0.099016 -1.035427 1.783948 18 1 0 -1.572461 -1.087290 2.226904 19 6 0 1.477338 -1.113296 -0.195509 20 6 0 1.396028 1.174029 -0.215964 21 8 0 1.965571 0.054228 0.392009 22 8 0 1.897440 -2.191497 0.086922 23 8 0 1.734379 2.283540 0.055601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2027394 0.9014201 0.6867936 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3917376915 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603542578 A.U. after 14 cycles Convg = 0.7972D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042447 0.000307653 0.000609162 2 6 0.000534751 -0.000266762 -0.000692434 3 6 -0.001509491 -0.000227269 0.000244526 4 6 0.000224876 -0.000204752 0.000364964 5 1 -0.000031434 0.000005126 -0.000020038 6 1 -0.000072516 0.000047595 -0.000075559 7 6 0.000653730 0.000867011 0.000069470 8 1 -0.000492062 -0.000338024 -0.000052449 9 6 0.000840305 -0.000907128 -0.001135712 10 1 -0.000599688 0.000785635 0.001175535 11 1 0.000808392 -0.000072423 -0.000295054 12 1 -0.000039813 -0.000151971 -0.000195599 13 6 -0.000225806 -0.000012030 -0.000141264 14 1 -0.000241720 0.000065959 0.000156178 15 1 -0.000019305 0.000020386 0.000142075 16 6 0.000269207 0.000371926 0.000145058 17 1 -0.000129284 0.000051661 -0.000048635 18 1 0.000089550 0.000080657 -0.000121737 19 6 -0.000069183 -0.000184002 -0.000019843 20 6 0.000203285 -0.000074568 -0.000267017 21 8 -0.000128786 -0.000173447 0.000164636 22 8 0.000047214 0.000052965 -0.000004834 23 8 -0.000069775 -0.000044199 -0.000001431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509491 RMS 0.000419952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001386210 RMS 0.000173074 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 18 21 22 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04018 0.00080 0.00303 0.00701 0.00923 Eigenvalues --- 0.01163 0.01244 0.01379 0.01579 0.01740 Eigenvalues --- 0.01941 0.02030 0.02555 0.02602 0.03243 Eigenvalues --- 0.03290 0.03619 0.03880 0.04033 0.04092 Eigenvalues --- 0.04705 0.04857 0.06395 0.06535 0.06603 Eigenvalues --- 0.07346 0.07584 0.07779 0.08910 0.09056 Eigenvalues --- 0.09952 0.11940 0.12191 0.12401 0.12892 Eigenvalues --- 0.14086 0.16375 0.19215 0.20234 0.22331 Eigenvalues --- 0.23380 0.23787 0.24201 0.24364 0.25198 Eigenvalues --- 0.26499 0.27157 0.29257 0.29320 0.29778 Eigenvalues --- 0.30303 0.30587 0.30919 0.32032 0.35325 Eigenvalues --- 0.35362 0.37376 0.38938 0.42736 0.46214 Eigenvalues --- 0.55909 0.85606 0.87039 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 0.43362 0.42916 0.25692 0.24651 0.22611 R10 D66 D60 D81 D54 1 0.19268 0.15327 -0.13712 -0.13288 0.12464 RFO step: Lambda0=2.700436715D-10 Lambda=-1.15744558D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03047029 RMS(Int)= 0.00041138 Iteration 2 RMS(Cart)= 0.00046511 RMS(Int)= 0.00017604 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00017604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59162 -0.00075 0.00000 -0.00471 -0.00468 2.58694 R2 2.64080 -0.00028 0.00000 -0.00009 -0.00003 2.64076 R3 2.02786 0.00003 0.00000 0.00009 0.00009 2.02794 R4 4.25970 0.00010 0.00000 0.01033 0.01001 4.26970 R5 4.75295 0.00010 0.00000 -0.01147 -0.01147 4.74149 R6 2.02966 -0.00009 0.00000 -0.00002 0.00028 2.02994 R7 2.87140 0.00008 0.00000 -0.00101 -0.00096 2.87044 R8 2.58972 -0.00041 0.00000 -0.00265 -0.00261 2.58710 R9 4.28138 -0.00003 0.00000 -0.01035 -0.01060 4.27079 R10 4.72225 -0.00024 0.00000 0.01337 0.01334 4.73559 R11 2.02719 0.00087 0.00000 0.00533 0.00560 2.03280 R12 2.86835 0.00017 0.00000 0.00223 0.00227 2.87062 R13 2.02788 0.00004 0.00000 0.00010 0.00010 2.02798 R14 2.00804 0.00043 0.00000 0.00439 0.00459 2.01264 R15 2.59549 -0.00005 0.00000 -0.00116 -0.00127 2.59421 R16 4.97202 0.00004 0.00000 0.00488 0.00488 4.97690 R17 2.79952 -0.00005 0.00000 -0.00103 -0.00101 2.79851 R18 2.01302 -0.00139 0.00000 -0.00916 -0.00895 2.00407 R19 4.99563 0.00004 0.00000 -0.00926 -0.00923 4.98641 R20 2.80012 -0.00014 0.00000 -0.00069 -0.00068 2.79944 R21 2.03954 -0.00008 0.00000 -0.00050 -0.00050 2.03904 R22 2.05024 -0.00004 0.00000 -0.00037 -0.00037 2.04986 R23 2.94696 -0.00052 0.00000 -0.00016 -0.00005 2.94691 R24 2.03836 -0.00007 0.00000 0.00046 0.00046 2.03882 R25 2.04967 0.00005 0.00000 0.00028 0.00028 2.04996 R26 2.63660 -0.00002 0.00000 0.00000 -0.00005 2.63655 R27 2.25089 -0.00003 0.00000 0.00012 0.00012 2.25101 R28 2.63748 0.00017 0.00000 -0.00037 -0.00042 2.63706 R29 2.25127 -0.00007 0.00000 -0.00028 -0.00028 2.25099 A1 2.07711 0.00004 0.00000 -0.00100 -0.00109 2.07602 A2 2.09469 -0.00002 0.00000 0.00167 0.00172 2.09641 A3 2.08392 -0.00002 0.00000 -0.00061 -0.00059 2.08333 A4 1.63934 -0.00007 0.00000 0.00541 0.00519 1.64452 A5 1.48003 -0.00010 0.00000 0.01996 0.02002 1.50005 A6 2.09715 -0.00014 0.00000 -0.00290 -0.00285 2.09430 A7 2.08909 0.00013 0.00000 0.00001 -0.00001 2.08908 A8 1.72431 0.00018 0.00000 -0.00229 -0.00224 1.72207 A9 1.44465 -0.00010 0.00000 -0.01805 -0.01792 1.42673 A10 2.15331 0.00026 0.00000 -0.00346 -0.00384 2.14947 A11 2.02184 -0.00004 0.00000 0.00259 0.00260 2.02444 A12 1.64816 0.00001 0.00000 -0.00324 -0.00347 1.64469 A13 1.51925 0.00004 0.00000 -0.01874 -0.01866 1.50059 A14 2.09514 0.00005 0.00000 0.00027 0.00026 2.09540 A15 2.08436 -0.00004 0.00000 0.00460 0.00459 2.08895 A16 1.71666 0.00024 0.00000 0.00589 0.00592 1.72258 A17 1.41836 0.00004 0.00000 0.01367 0.01377 1.43212 A18 2.14202 -0.00003 0.00000 0.00693 0.00661 2.14864 A19 2.02670 -0.00001 0.00000 -0.00522 -0.00514 2.02156 A20 2.07708 -0.00005 0.00000 -0.00111 -0.00119 2.07589 A21 2.08337 -0.00004 0.00000 0.00049 0.00049 2.08387 A22 2.09590 0.00010 0.00000 0.00047 0.00051 2.09642 A23 1.86978 0.00009 0.00000 0.00682 0.00637 1.87615 A24 1.66680 0.00010 0.00000 0.01046 0.01055 1.67735 A25 2.20823 0.00006 0.00000 0.00100 0.00126 2.20948 A26 1.34499 -0.00013 0.00000 -0.02573 -0.02550 1.31949 A27 2.08995 -0.00010 0.00000 -0.00260 -0.00280 2.08716 A28 2.28556 0.00007 0.00000 0.00717 0.00627 2.29183 A29 1.88651 0.00000 0.00000 0.00025 0.00024 1.88675 A30 1.50499 0.00012 0.00000 0.02435 0.02448 1.52947 A31 1.87917 -0.00029 0.00000 -0.00670 -0.00720 1.87198 A32 1.69480 0.00013 0.00000 -0.01655 -0.01638 1.67841 A33 2.21062 -0.00011 0.00000 -0.00025 -0.00003 2.21059 A34 2.29141 -0.00009 0.00000 -0.00328 -0.00422 2.28719 A35 1.88313 0.00009 0.00000 0.00047 0.00044 1.88356 A36 1.29346 0.00012 0.00000 0.02507 0.02532 1.31878 A37 2.08931 0.00000 0.00000 0.00275 0.00259 2.09190 A38 1.56138 0.00000 0.00000 -0.02990 -0.02977 1.53161 A39 1.94087 0.00014 0.00000 0.00376 0.00381 1.94468 A40 1.84964 0.00008 0.00000 -0.00024 -0.00014 1.84950 A41 1.96359 0.00002 0.00000 0.00087 0.00062 1.96421 A42 1.85577 -0.00001 0.00000 -0.00253 -0.00257 1.85319 A43 1.95222 -0.00015 0.00000 -0.00121 -0.00121 1.95101 A44 1.89490 -0.00007 0.00000 -0.00095 -0.00079 1.89411 A45 1.96684 -0.00018 0.00000 -0.00350 -0.00375 1.96309 A46 1.94745 0.00002 0.00000 -0.00145 -0.00133 1.94612 A47 1.84937 0.00008 0.00000 0.00025 0.00028 1.84966 A48 1.94550 0.00011 0.00000 0.00433 0.00429 1.94978 A49 1.89411 -0.00001 0.00000 0.00004 0.00024 1.89435 A50 1.85353 -0.00002 0.00000 0.00038 0.00034 1.85387 A51 1.86083 -0.00001 0.00000 -0.00018 -0.00019 1.86064 A52 2.28782 0.00006 0.00000 0.00082 0.00083 2.28865 A53 2.13436 -0.00004 0.00000 -0.00067 -0.00067 2.13369 A54 1.86297 -0.00008 0.00000 -0.00087 -0.00087 1.86209 A55 2.28825 0.00003 0.00000 -0.00002 -0.00002 2.28823 A56 2.13180 0.00005 0.00000 0.00089 0.00089 2.13268 A57 1.92320 0.00001 0.00000 0.00015 0.00014 1.92335 D1 -1.18114 -0.00002 0.00000 0.00548 0.00561 -1.17553 D2 -1.58750 -0.00011 0.00000 -0.00256 -0.00225 -1.58975 D3 -2.95796 0.00005 0.00000 0.00585 0.00602 -2.95194 D4 0.60696 0.00017 0.00000 0.00605 0.00609 0.61305 D5 1.70941 -0.00003 0.00000 0.00570 0.00569 1.71511 D6 1.30305 -0.00011 0.00000 -0.00234 -0.00216 1.30089 D7 -0.06741 0.00004 0.00000 0.00607 0.00611 -0.06131 D8 -2.78567 0.00017 0.00000 0.00627 0.00618 -2.77949 D9 -0.01111 -0.00002 0.00000 0.00879 0.00879 -0.00232 D10 2.88404 0.00005 0.00000 0.00815 0.00802 2.89206 D11 -2.90323 -0.00002 0.00000 0.00824 0.00836 -2.89487 D12 -0.00808 0.00005 0.00000 0.00760 0.00760 -0.00049 D13 1.05293 0.00006 0.00000 -0.04238 -0.04241 1.01053 D14 2.98781 0.00011 0.00000 -0.03677 -0.03676 2.95106 D15 -1.05665 -0.00010 0.00000 -0.04319 -0.04315 -1.09981 D16 0.87823 -0.00004 0.00000 -0.03758 -0.03750 0.84072 D17 -0.54532 -0.00012 0.00000 -0.02958 -0.02963 -0.57496 D18 -2.74965 -0.00014 0.00000 -0.03144 -0.03134 -2.78099 D19 1.52359 -0.00017 0.00000 -0.03131 -0.03123 1.49236 D20 1.19430 -0.00006 0.00000 -0.02459 -0.02488 1.16942 D21 -1.01003 -0.00008 0.00000 -0.02646 -0.02659 -1.03661 D22 -3.01997 -0.00011 0.00000 -0.02632 -0.02648 -3.04645 D23 1.27893 0.00005 0.00000 -0.00389 -0.00413 1.27480 D24 -0.92540 0.00003 0.00000 -0.00576 -0.00583 -0.93123 D25 -2.93535 -0.00001 0.00000 -0.00562 -0.00573 -2.94107 D26 3.00197 0.00003 0.00000 -0.02813 -0.02831 2.97366 D27 0.79765 0.00001 0.00000 -0.03000 -0.03002 0.76763 D28 -1.21230 -0.00003 0.00000 -0.02986 -0.02991 -1.24221 D29 1.17183 0.00026 0.00000 0.00808 0.00795 1.17978 D30 -1.72151 0.00020 0.00000 0.00872 0.00873 -1.71278 D31 1.59325 -0.00005 0.00000 -0.00027 -0.00061 1.59264 D32 -1.30010 -0.00011 0.00000 0.00038 0.00017 -1.29992 D33 2.95708 0.00000 0.00000 0.00438 0.00419 2.96127 D34 0.06374 -0.00005 0.00000 0.00502 0.00497 0.06871 D35 -0.61166 -0.00002 0.00000 0.00221 0.00219 -0.60948 D36 2.77818 -0.00007 0.00000 0.00285 0.00297 2.78114 D37 -0.96501 -0.00004 0.00000 -0.04511 -0.04505 -1.01006 D38 -2.90910 -0.00012 0.00000 -0.03741 -0.03748 -2.94658 D39 1.14031 -0.00004 0.00000 -0.04005 -0.04005 1.10027 D40 -0.80378 -0.00012 0.00000 -0.03235 -0.03248 -0.83626 D41 2.80618 -0.00006 0.00000 -0.02408 -0.02421 2.78197 D42 -1.46754 0.00004 0.00000 -0.02534 -0.02543 -1.49297 D43 0.60071 0.00002 0.00000 -0.02616 -0.02614 0.57457 D44 1.06197 -0.00020 0.00000 -0.02494 -0.02485 1.03713 D45 3.07143 -0.00010 0.00000 -0.02619 -0.02607 3.04537 D46 -1.14350 -0.00013 0.00000 -0.02702 -0.02678 -1.17028 D47 0.93887 -0.00005 0.00000 -0.00671 -0.00667 0.93220 D48 2.94833 0.00006 0.00000 -0.00796 -0.00789 2.94044 D49 -1.26661 0.00003 0.00000 -0.00878 -0.00859 -1.27520 D50 -0.74629 -0.00007 0.00000 -0.02498 -0.02497 -0.77126 D51 1.26317 0.00004 0.00000 -0.02623 -0.02619 1.23698 D52 -2.95177 0.00001 0.00000 -0.02705 -0.02690 -2.97866 D53 -0.04907 0.00002 0.00000 0.04861 0.04854 -0.00054 D54 -1.85276 0.00005 0.00000 0.03477 0.03480 -1.81796 D55 -0.08126 0.00004 0.00000 0.07225 0.07219 -0.00907 D56 1.76333 0.00009 0.00000 0.02739 0.02737 1.79070 D57 1.78445 0.00000 0.00000 0.03786 0.03775 1.82221 D58 -0.01923 0.00002 0.00000 0.02402 0.02402 0.00478 D59 1.75227 0.00001 0.00000 0.06150 0.06141 1.81367 D60 -2.68633 0.00006 0.00000 0.01664 0.01659 -2.66974 D61 -0.06369 0.00008 0.00000 0.07242 0.07248 0.00879 D62 -1.86738 0.00010 0.00000 0.05858 0.05874 -1.80863 D63 -0.09588 0.00009 0.00000 0.09606 0.09614 0.00026 D64 1.74871 0.00014 0.00000 0.05120 0.05132 1.80003 D65 -1.82756 -0.00013 0.00000 0.03408 0.03404 -1.79352 D66 2.65194 -0.00010 0.00000 0.02025 0.02030 2.67224 D67 -1.85974 -0.00011 0.00000 0.05772 0.05769 -1.80205 D68 -0.01516 -0.00006 0.00000 0.01286 0.01287 -0.00228 D69 -1.83724 -0.00011 0.00000 -0.02033 -0.02005 -1.85729 D70 1.28402 -0.00008 0.00000 -0.02233 -0.02215 1.26187 D71 2.79207 -0.00004 0.00000 -0.01134 -0.01127 2.78081 D72 -0.36985 -0.00001 0.00000 -0.01334 -0.01337 -0.38322 D73 0.08340 0.00003 0.00000 -0.00893 -0.00906 0.07434 D74 -3.07852 0.00006 0.00000 -0.01094 -0.01116 -3.08968 D75 -2.22091 -0.00009 0.00000 -0.02594 -0.02552 -2.24643 D76 0.90035 -0.00006 0.00000 -0.02794 -0.02762 0.87274 D77 1.88244 -0.00016 0.00000 -0.02598 -0.02624 1.85620 D78 -1.23876 -0.00020 0.00000 -0.02573 -0.02592 -1.26468 D79 -0.05840 0.00008 0.00000 -0.01231 -0.01219 -0.07059 D80 3.10359 0.00004 0.00000 -0.01206 -0.01187 3.09171 D81 -2.76436 0.00016 0.00000 -0.01819 -0.01824 -2.78259 D82 0.39762 0.00011 0.00000 -0.01794 -0.01792 0.37971 D83 2.27441 0.00002 0.00000 -0.02883 -0.02916 2.24525 D84 -0.84679 -0.00003 0.00000 -0.02858 -0.02884 -0.87563 D85 -0.03705 0.00000 0.00000 0.03660 0.03654 -0.00051 D86 2.16832 -0.00002 0.00000 0.03536 0.03523 2.20355 D87 -2.07961 0.00001 0.00000 0.03833 0.03825 -2.04136 D88 -2.23641 -0.00008 0.00000 0.03183 0.03190 -2.20451 D89 -0.03104 -0.00010 0.00000 0.03059 0.03058 -0.00045 D90 2.00422 -0.00007 0.00000 0.03356 0.03360 2.03782 D91 2.00443 0.00007 0.00000 0.03621 0.03623 2.04066 D92 -2.07339 0.00004 0.00000 0.03498 0.03492 -2.03847 D93 -0.03813 0.00007 0.00000 0.03794 0.03794 -0.00019 D94 -0.12245 0.00003 0.00000 0.00098 0.00119 -0.12126 D95 3.03727 0.00000 0.00000 0.00275 0.00304 3.04031 D96 0.11356 -0.00007 0.00000 0.00666 0.00645 0.12001 D97 -3.04617 -0.00003 0.00000 0.00642 0.00615 -3.04002 Item Value Threshold Converged? Maximum Force 0.001386 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.124036 0.001800 NO RMS Displacement 0.030478 0.001200 NO Predicted change in Energy=-6.344722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043943 -0.147827 0.155923 2 6 0 -0.076597 0.075507 1.501140 3 6 0 2.406290 0.065914 0.384417 4 6 0 1.318463 -0.154170 -0.417117 5 1 0 -0.785610 -0.538732 -0.401454 6 1 0 1.449486 -0.550155 -1.405905 7 6 0 0.919177 -1.867601 2.082333 8 1 0 0.070443 -2.417107 1.747658 9 6 0 2.171676 -1.873711 1.520387 10 1 0 2.480203 -2.422944 0.667255 11 1 0 3.398642 -0.097698 0.002813 12 1 0 -1.019133 -0.086975 1.990140 13 6 0 2.297210 1.030865 1.552550 14 1 0 3.066343 0.848956 2.287131 15 1 0 2.495461 2.016404 1.145026 16 6 0 0.875219 1.036284 2.192678 17 1 0 0.915341 0.856636 3.255755 18 1 0 0.444796 2.024241 2.068380 19 6 0 1.061912 -1.547246 3.521111 20 6 0 3.150599 -1.553862 2.585261 21 8 0 2.413383 -1.276212 3.737113 22 8 0 0.253251 -1.482269 4.393332 23 8 0 4.340128 -1.495126 2.563568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368947 0.000000 3 C 2.382977 2.722479 0.000000 4 C 1.397432 2.382993 1.369037 0.000000 5 H 1.073142 2.121285 3.342367 2.138985 0.000000 6 H 2.139328 3.342348 2.121384 1.073160 2.450450 7 C 2.726668 2.259430 2.972021 3.056556 3.292627 8 H 2.771995 2.509087 3.671512 3.371156 2.979899 9 C 3.060667 2.975660 2.260003 2.727401 3.771098 10 H 3.372385 3.670810 2.505968 2.769989 3.918919 11 H 3.358565 3.788439 1.075710 2.122893 4.226808 12 H 2.120893 1.074196 3.786192 3.356153 2.445064 13 C 2.901223 2.559358 1.519067 2.498368 3.973102 14 H 3.830212 3.330777 2.160820 3.372581 4.898133 15 H 3.416454 3.241817 2.095445 2.921816 4.436862 16 C 2.498301 1.518970 2.560392 2.902529 3.459559 17 H 3.373017 2.161661 3.330579 3.830696 4.267958 18 H 2.921653 2.095513 3.243183 3.418547 3.766007 19 C 3.784063 2.830162 3.774717 4.185227 4.451624 20 C 4.186876 3.774249 2.832205 3.785517 5.044274 21 O 4.439867 3.609255 3.611360 4.440209 5.282534 22 O 4.447492 3.301551 4.806646 5.102837 4.995945 23 O 5.105798 4.806568 3.305340 4.451192 5.998269 6 7 8 9 10 6 H 0.000000 7 C 3.766258 0.000000 8 H 3.915639 1.065042 0.000000 9 C 3.291891 1.372798 2.182226 0.000000 10 H 2.977870 2.178911 2.640880 1.060509 0.000000 11 H 2.447123 3.688456 4.415999 2.638692 2.586848 12 H 4.223949 2.633662 2.583696 3.687052 4.410456 13 C 3.459872 3.252807 4.109145 2.907465 3.570158 14 H 4.267347 3.468709 4.464707 2.966688 3.697686 15 H 3.766768 4.295196 5.089194 3.921572 4.465009 16 C 3.974465 2.906314 3.573740 3.255894 4.107206 17 H 4.898515 2.966210 3.702108 3.470543 4.461476 18 H 4.439321 3.920672 4.468621 4.298422 5.087581 19 C 5.041815 1.480906 2.210160 2.311072 3.304979 20 C 4.453159 2.308812 3.306680 1.481402 2.209861 21 O 5.282697 2.306662 3.278558 2.308528 3.277726 22 O 5.994244 2.435704 2.811927 3.476693 4.441602 23 O 5.000550 3.474655 4.443643 2.435926 2.813569 11 12 13 14 15 11 H 0.000000 12 H 4.844205 0.000000 13 C 2.210994 3.526923 0.000000 14 H 2.494932 4.201820 1.079012 0.000000 15 H 2.567064 4.182199 1.084742 1.730100 0.000000 16 C 3.528326 2.211629 1.559439 2.201145 2.164114 17 H 4.202282 2.496873 2.200188 2.359047 2.880454 18 H 4.182630 2.570300 2.164327 2.881259 2.248970 19 C 4.465414 2.967661 3.471002 3.358904 4.516685 20 C 2.975059 4.460112 2.911285 2.422707 3.905161 21 O 4.037899 4.030926 3.179374 2.654269 4.191297 22 O 5.575588 3.056327 4.308556 4.217129 5.274439 23 O 3.065398 5.570762 3.402396 2.682100 4.212588 16 17 18 19 20 16 C 0.000000 17 H 1.078896 0.000000 18 H 1.084791 1.730484 0.000000 19 C 2.911051 2.422921 3.904713 0.000000 20 C 3.469918 3.355062 4.515679 2.288771 0.000000 21 O 3.177871 2.650448 4.189629 1.395202 1.395471 22 O 3.401887 2.683825 4.211615 1.191186 3.415973 23 O 4.307109 4.211777 5.273022 3.415597 1.191175 21 22 23 21 O 0.000000 22 O 2.266992 0.000000 23 O 2.266600 4.477807 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.296895 0.699163 -0.650935 2 6 0 1.369932 1.360706 0.108747 3 6 0 1.370342 -1.361771 0.105787 4 6 0 2.296266 -0.698267 -0.653613 5 1 0 2.852792 1.226606 -1.402211 6 1 0 2.851165 -1.223839 -1.406962 7 6 0 -0.384753 0.685213 -1.144174 8 1 0 -0.076455 1.320952 -1.941107 9 6 0 -0.386267 -0.687583 -1.146176 10 1 0 -0.077137 -1.319927 -1.939434 11 1 0 1.241988 -2.423793 -0.007293 12 1 0 1.237930 2.420410 -0.007438 13 6 0 0.937022 -0.781255 1.441002 14 1 0 -0.014064 -1.182512 1.755160 15 1 0 1.665375 -1.126427 2.166965 16 6 0 0.936301 0.778183 1.442877 17 1 0 -0.015661 1.176533 1.757683 18 1 0 1.664170 1.122542 2.169785 19 6 0 -1.434381 1.145157 -0.206189 20 6 0 -1.436200 -1.143613 -0.205841 21 8 0 -1.961357 0.001445 0.394485 22 8 0 -1.812072 2.240296 0.071198 23 8 0 -1.816702 -2.237509 0.072561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022001 0.9029164 0.6880382 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6912394456 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603567027 A.U. after 17 cycles Convg = 0.3903D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215687 -0.000388578 -0.001043608 2 6 -0.000805574 -0.000047639 0.001503799 3 6 0.002533147 0.000283591 -0.000175381 4 6 -0.000593427 0.000100846 -0.000543716 5 1 -0.000028126 -0.000043542 0.000065391 6 1 0.000010935 0.000078256 -0.000001706 7 6 -0.001958762 -0.001266110 -0.000313454 8 1 0.001037635 0.000786331 0.000183161 9 6 -0.000603569 0.001710355 0.002093244 10 1 0.000683965 -0.001189356 -0.001740876 11 1 -0.001181997 -0.000036666 0.000407955 12 1 0.000082459 0.000275125 -0.000020469 13 6 -0.000329454 0.000107996 -0.000028540 14 1 -0.000196535 -0.000114003 0.000067538 15 1 -0.000096748 0.000026678 -0.000090739 16 6 0.000384175 0.000040457 -0.000368633 17 1 -0.000000031 -0.000160557 -0.000048110 18 1 0.000039208 -0.000010340 -0.000085183 19 6 0.000176957 0.000218191 -0.000098144 20 6 0.000335757 -0.000048035 -0.000057631 21 8 0.000227184 -0.000208114 0.000307634 22 8 0.000018173 -0.000090110 0.000011388 23 8 0.000048941 -0.000024777 -0.000023919 ------------------------------------------------------------------- Cartesian Forces: Max 0.002533147 RMS 0.000700139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001928095 RMS 0.000248337 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 18 20 21 22 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04065 0.00001 0.00207 0.00676 0.00942 Eigenvalues --- 0.01192 0.01277 0.01362 0.01523 0.01725 Eigenvalues --- 0.01934 0.02108 0.02551 0.02609 0.03219 Eigenvalues --- 0.03301 0.03615 0.03879 0.04039 0.04093 Eigenvalues --- 0.04685 0.04857 0.06418 0.06549 0.06618 Eigenvalues --- 0.07338 0.07584 0.07779 0.08930 0.09054 Eigenvalues --- 0.09932 0.11954 0.12202 0.12407 0.12886 Eigenvalues --- 0.14087 0.16382 0.19262 0.20213 0.22332 Eigenvalues --- 0.23444 0.23840 0.24194 0.24418 0.25208 Eigenvalues --- 0.26507 0.27213 0.29257 0.29318 0.29776 Eigenvalues --- 0.30317 0.30590 0.30920 0.32032 0.35327 Eigenvalues --- 0.35362 0.37375 0.38980 0.42751 0.46249 Eigenvalues --- 0.55878 0.85605 0.87040 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 -0.43686 -0.42548 -0.25356 -0.25229 -0.22302 R10 D66 D60 D81 D54 1 -0.19419 -0.15086 0.13851 0.13069 -0.12119 RFO step: Lambda0=6.527497015D-07 Lambda=-1.82391812D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08135488 RMS(Int)= 0.00446134 Iteration 2 RMS(Cart)= 0.00388528 RMS(Int)= 0.00161758 Iteration 3 RMS(Cart)= 0.00001442 RMS(Int)= 0.00161752 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00161752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58694 0.00112 0.00000 0.00656 0.00589 2.59282 R2 2.64076 0.00018 0.00000 0.00044 -0.00082 2.63994 R3 2.02794 0.00000 0.00000 -0.00012 -0.00012 2.02783 R4 4.26970 0.00013 0.00000 0.07388 0.07167 4.34137 R5 4.74149 -0.00031 0.00000 -0.00215 -0.00244 4.73904 R6 2.02994 -0.00007 0.00000 0.00122 0.00378 2.03371 R7 2.87044 -0.00013 0.00000 -0.00428 -0.00330 2.86713 R8 2.58710 0.00086 0.00000 0.01287 0.01232 2.59942 R9 4.27079 0.00018 0.00000 -0.05329 -0.05541 4.21538 R10 4.73559 0.00042 0.00000 0.02414 0.02385 4.75945 R11 2.03280 -0.00115 0.00000 -0.01278 -0.01043 2.02237 R12 2.87062 -0.00003 0.00000 0.00057 0.00132 2.87194 R13 2.02798 -0.00003 0.00000 -0.00007 -0.00007 2.02791 R14 2.01264 -0.00102 0.00000 -0.01725 -0.01494 1.99770 R15 2.59421 0.00052 0.00000 0.00295 0.00214 2.59635 R16 4.97690 0.00004 0.00000 0.09097 0.09094 5.06784 R17 2.79851 0.00017 0.00000 -0.00054 -0.00062 2.79789 R18 2.00407 0.00193 0.00000 0.02802 0.02990 2.03397 R19 4.98641 -0.00017 0.00000 -0.07982 -0.07971 4.90669 R20 2.79944 0.00022 0.00000 0.00151 0.00165 2.80110 R21 2.03904 -0.00007 0.00000 -0.00009 -0.00009 2.03894 R22 2.04986 0.00004 0.00000 0.00011 0.00011 2.04998 R23 2.94691 -0.00017 0.00000 -0.00201 0.00021 2.94712 R24 2.03882 -0.00002 0.00000 0.00197 0.00197 2.04079 R25 2.04996 -0.00002 0.00000 0.00041 0.00041 2.05037 R26 2.63655 0.00025 0.00000 0.00730 0.00712 2.64367 R27 2.25101 -0.00001 0.00000 0.00021 0.00021 2.25122 R28 2.63706 0.00006 0.00000 -0.00549 -0.00552 2.63154 R29 2.25099 0.00005 0.00000 -0.00030 -0.00030 2.25069 A1 2.07602 -0.00002 0.00000 0.00343 0.00317 2.07920 A2 2.09641 -0.00004 0.00000 -0.00153 -0.00138 2.09503 A3 2.08333 0.00008 0.00000 0.00061 0.00033 2.08366 A4 1.64452 0.00003 0.00000 0.00938 0.00838 1.65290 A5 1.50005 0.00011 0.00000 0.05534 0.05535 1.55540 A6 2.09430 0.00017 0.00000 0.00187 0.00008 2.09438 A7 2.08908 -0.00025 0.00000 -0.00389 -0.00315 2.08593 A8 1.72207 0.00000 0.00000 -0.02829 -0.02884 1.69323 A9 1.42673 0.00015 0.00000 -0.02019 -0.01913 1.40760 A10 2.14947 -0.00018 0.00000 -0.04273 -0.04569 2.10378 A11 2.02444 0.00008 0.00000 0.00417 0.00566 2.03010 A12 1.64469 0.00002 0.00000 -0.01643 -0.01735 1.62734 A13 1.50059 -0.00010 0.00000 -0.05958 -0.05936 1.44123 A14 2.09540 0.00010 0.00000 0.00291 0.00148 2.09689 A15 2.08895 -0.00020 0.00000 -0.00572 -0.00485 2.08410 A16 1.72258 -0.00017 0.00000 0.02449 0.02385 1.74643 A17 1.43212 -0.00008 0.00000 0.01823 0.01921 1.45133 A18 2.14864 0.00025 0.00000 0.03995 0.03644 2.18508 A19 2.02156 0.00010 0.00000 0.00547 0.00644 2.02800 A20 2.07589 -0.00003 0.00000 0.00131 0.00091 2.07681 A21 2.08387 0.00004 0.00000 0.00001 -0.00021 2.08365 A22 2.09642 -0.00001 0.00000 -0.00372 -0.00351 2.09291 A23 1.87615 -0.00016 0.00000 -0.01463 -0.01849 1.85766 A24 1.67735 0.00022 0.00000 0.04659 0.04888 1.72623 A25 2.20948 0.00011 0.00000 0.00357 0.00570 2.21519 A26 1.31949 0.00006 0.00000 -0.06124 -0.06047 1.25902 A27 2.08716 0.00016 0.00000 0.01332 0.01155 2.09871 A28 2.29183 -0.00017 0.00000 -0.02433 -0.03117 2.26066 A29 1.88675 -0.00028 0.00000 -0.01168 -0.01167 1.87508 A30 1.52947 0.00022 0.00000 0.09142 0.09358 1.62305 A31 1.87198 0.00026 0.00000 0.01744 0.01323 1.88520 A32 1.67841 0.00009 0.00000 -0.05300 -0.05057 1.62784 A33 2.21059 0.00006 0.00000 -0.00161 0.00111 2.21171 A34 2.28719 0.00001 0.00000 0.02362 0.01609 2.30328 A35 1.88356 0.00011 0.00000 0.01127 0.01079 1.89435 A36 1.31878 -0.00013 0.00000 0.06206 0.06227 1.38105 A37 2.09190 -0.00017 0.00000 -0.01314 -0.01490 2.07700 A38 1.53161 0.00006 0.00000 -0.09533 -0.09281 1.43880 A39 1.94468 -0.00001 0.00000 0.00858 0.00916 1.95385 A40 1.84950 -0.00009 0.00000 -0.00656 -0.00629 1.84321 A41 1.96421 0.00022 0.00000 0.00637 0.00510 1.96931 A42 1.85319 0.00011 0.00000 0.00000 -0.00022 1.85297 A43 1.95101 -0.00022 0.00000 -0.00729 -0.00792 1.94309 A44 1.89411 -0.00001 0.00000 -0.00177 -0.00034 1.89377 A45 1.96309 0.00025 0.00000 0.00266 0.00142 1.96451 A46 1.94612 -0.00017 0.00000 -0.01204 -0.01165 1.93447 A47 1.84966 -0.00003 0.00000 0.00363 0.00404 1.85370 A48 1.94978 -0.00010 0.00000 0.00606 0.00559 1.95537 A49 1.89435 -0.00005 0.00000 0.00056 0.00181 1.89616 A50 1.85387 0.00010 0.00000 -0.00084 -0.00107 1.85279 A51 1.86064 0.00022 0.00000 0.00683 0.00635 1.86699 A52 2.28865 -0.00011 0.00000 0.00035 0.00060 2.28924 A53 2.13369 -0.00011 0.00000 -0.00702 -0.00682 2.12686 A54 1.86209 0.00001 0.00000 -0.00654 -0.00682 1.85527 A55 2.28823 -0.00004 0.00000 -0.00047 -0.00029 2.28794 A56 2.13268 0.00003 0.00000 0.00689 0.00696 2.13964 A57 1.92335 -0.00004 0.00000 0.00035 0.00046 1.92381 D1 -1.17553 -0.00011 0.00000 0.00763 0.00927 -1.16626 D2 -1.58975 0.00008 0.00000 -0.00438 -0.00088 -1.59063 D3 -2.95194 -0.00013 0.00000 -0.01385 -0.01167 -2.96362 D4 0.61305 -0.00014 0.00000 -0.02058 -0.02000 0.59305 D5 1.71511 -0.00004 0.00000 0.01900 0.01906 1.73417 D6 1.30089 0.00016 0.00000 0.00699 0.00891 1.30979 D7 -0.06131 -0.00006 0.00000 -0.00248 -0.00189 -0.06319 D8 -2.77949 -0.00007 0.00000 -0.00921 -0.01022 -2.78971 D9 -0.00232 0.00012 0.00000 0.03740 0.03743 0.03511 D10 2.89206 0.00008 0.00000 0.02609 0.02462 2.91668 D11 -2.89487 0.00007 0.00000 0.02643 0.02796 -2.86691 D12 -0.00049 0.00003 0.00000 0.01512 0.01515 0.01467 D13 1.01053 0.00004 0.00000 -0.12772 -0.12639 0.88413 D14 2.95106 -0.00021 0.00000 -0.12606 -0.12527 2.82579 D15 -1.09981 0.00029 0.00000 -0.12079 -0.11992 -1.21973 D16 0.84072 0.00004 0.00000 -0.11913 -0.11880 0.72193 D17 -0.57496 -0.00001 0.00000 -0.02153 -0.02187 -0.59683 D18 -2.78099 0.00006 0.00000 -0.02209 -0.02115 -2.80214 D19 1.49236 0.00005 0.00000 -0.01712 -0.01634 1.47602 D20 1.16942 -0.00004 0.00000 -0.02859 -0.03009 1.13933 D21 -1.03661 0.00003 0.00000 -0.02915 -0.02936 -1.06598 D22 -3.04645 0.00002 0.00000 -0.02418 -0.02455 -3.07100 D23 1.27480 -0.00020 0.00000 0.02081 0.01797 1.29277 D24 -0.93123 -0.00013 0.00000 0.02026 0.01869 -0.91254 D25 -2.94107 -0.00015 0.00000 0.02522 0.02351 -2.91756 D26 2.97366 -0.00005 0.00000 -0.02756 -0.02869 2.94498 D27 0.76763 0.00002 0.00000 -0.02811 -0.02796 0.73967 D28 -1.24221 0.00001 0.00000 -0.02315 -0.02315 -1.26536 D29 1.17978 -0.00025 0.00000 0.00738 0.00563 1.18541 D30 -1.71278 -0.00021 0.00000 0.01822 0.01802 -1.69476 D31 1.59264 0.00015 0.00000 -0.00329 -0.00644 1.58620 D32 -1.29992 0.00018 0.00000 0.00756 0.00595 -1.29397 D33 2.96127 -0.00003 0.00000 -0.01855 -0.02060 2.94067 D34 0.06871 0.00000 0.00000 -0.00771 -0.00821 0.06049 D35 -0.60948 -0.00002 0.00000 -0.01022 -0.01088 -0.62035 D36 2.78114 0.00001 0.00000 0.00063 0.00151 2.78266 D37 -1.01006 0.00004 0.00000 -0.12449 -0.12575 -1.13580 D38 -2.94658 -0.00017 0.00000 -0.12086 -0.12127 -3.06785 D39 1.10027 -0.00019 0.00000 -0.12967 -0.13059 0.96968 D40 -0.83626 -0.00040 0.00000 -0.12604 -0.12611 -0.96236 D41 2.78197 -0.00010 0.00000 -0.02820 -0.02911 2.75286 D42 -1.49297 -0.00003 0.00000 -0.02763 -0.02841 -1.52138 D43 0.57457 0.00002 0.00000 -0.03038 -0.02998 0.54458 D44 1.03713 0.00003 0.00000 -0.02220 -0.02175 1.01537 D45 3.04537 0.00010 0.00000 -0.02163 -0.02105 3.02432 D46 -1.17028 0.00015 0.00000 -0.02438 -0.02263 -1.19291 D47 0.93220 0.00001 0.00000 0.03042 0.03205 0.96426 D48 2.94044 0.00008 0.00000 0.03099 0.03276 2.97320 D49 -1.27520 0.00013 0.00000 0.02824 0.03118 -1.24402 D50 -0.77126 -0.00009 0.00000 -0.02067 -0.02081 -0.79206 D51 1.23698 -0.00002 0.00000 -0.02010 -0.02010 1.21688 D52 -2.97866 0.00003 0.00000 -0.02285 -0.02168 -3.00034 D53 -0.00054 -0.00007 0.00000 0.14086 0.14094 0.14040 D54 -1.81796 0.00012 0.00000 0.08201 0.08325 -1.73471 D55 -0.00907 -0.00001 0.00000 0.20557 0.20747 0.19840 D56 1.79070 0.00018 0.00000 0.09283 0.09365 1.88435 D57 1.82221 -0.00014 0.00000 0.08451 0.08333 1.90553 D58 0.00478 0.00005 0.00000 0.02566 0.02564 0.03042 D59 1.81367 -0.00008 0.00000 0.14922 0.14985 1.96353 D60 -2.66974 0.00011 0.00000 0.03648 0.03604 -2.63371 D61 0.00879 -0.00018 0.00000 0.20584 0.20310 0.21189 D62 -1.80863 0.00000 0.00000 0.14699 0.14541 -1.66322 D63 0.00026 -0.00013 0.00000 0.27055 0.26963 0.26989 D64 1.80003 0.00006 0.00000 0.15781 0.15581 1.95584 D65 -1.79352 -0.00014 0.00000 0.09905 0.09822 -1.69530 D66 2.67224 0.00004 0.00000 0.04020 0.04053 2.71277 D67 -1.80205 -0.00009 0.00000 0.16376 0.16475 -1.63731 D68 -0.00228 0.00010 0.00000 0.05102 0.05093 0.04865 D69 -1.85729 0.00001 0.00000 -0.04227 -0.03971 -1.89701 D70 1.26187 0.00012 0.00000 -0.03362 -0.03182 1.23005 D71 2.78081 -0.00015 0.00000 -0.03178 -0.03119 2.74962 D72 -0.38322 -0.00004 0.00000 -0.02312 -0.02330 -0.40651 D73 0.07434 -0.00014 0.00000 -0.04266 -0.04362 0.03072 D74 -3.08968 -0.00003 0.00000 -0.03401 -0.03573 -3.12541 D75 -2.24643 0.00002 0.00000 -0.05079 -0.04744 -2.29387 D76 0.87274 0.00013 0.00000 -0.04214 -0.03955 0.83318 D77 1.85620 0.00030 0.00000 -0.04059 -0.04334 1.81286 D78 -1.26468 0.00023 0.00000 -0.03419 -0.03612 -1.30080 D79 -0.07059 -0.00004 0.00000 -0.04162 -0.04050 -0.11109 D80 3.09171 -0.00011 0.00000 -0.03522 -0.03328 3.05843 D81 -2.78259 -0.00005 0.00000 -0.03469 -0.03537 -2.81796 D82 0.37971 -0.00012 0.00000 -0.02829 -0.02815 0.35156 D83 2.24525 0.00003 0.00000 -0.05186 -0.05539 2.18986 D84 -0.87563 -0.00004 0.00000 -0.04546 -0.04817 -0.92380 D85 -0.00051 0.00006 0.00000 0.04146 0.04160 0.04110 D86 2.20355 -0.00005 0.00000 0.03227 0.03157 2.23512 D87 -2.04136 -0.00001 0.00000 0.03508 0.03462 -2.00674 D88 -2.20451 0.00007 0.00000 0.03071 0.03160 -2.17291 D89 -0.00045 -0.00004 0.00000 0.02152 0.02157 0.02111 D90 2.03782 0.00000 0.00000 0.02433 0.02462 2.06244 D91 2.04066 0.00007 0.00000 0.03600 0.03662 2.07728 D92 -2.03847 -0.00004 0.00000 0.02681 0.02658 -2.01188 D93 -0.00019 -0.00001 0.00000 0.02962 0.02964 0.02944 D94 -0.12126 0.00011 0.00000 0.01541 0.01752 -0.10373 D95 3.04031 0.00001 0.00000 0.00761 0.01043 3.05074 D96 0.12001 -0.00006 0.00000 0.01389 0.01178 0.13179 D97 -3.04002 0.00000 0.00000 0.00811 0.00523 -3.03479 Item Value Threshold Converged? Maximum Force 0.001928 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.342440 0.001800 NO RMS Displacement 0.082796 0.001200 NO Predicted change in Energy=-1.339416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066317 -0.157009 0.112456 2 6 0 -0.123569 0.081676 1.450190 3 6 0 2.420267 0.063707 0.454169 4 6 0 1.364780 -0.145463 -0.402772 5 1 0 -0.731291 -0.563644 -0.479124 6 1 0 1.543723 -0.530989 -1.388138 7 6 0 0.913761 -1.850239 2.135384 8 1 0 0.039957 -2.384658 1.873852 9 6 0 2.127797 -1.888404 1.493242 10 1 0 2.369905 -2.449716 0.607352 11 1 0 3.423621 -0.104450 0.122032 12 1 0 -1.089695 -0.083857 1.894479 13 6 0 2.252369 1.016267 1.626399 14 1 0 2.962283 0.815802 2.413797 15 1 0 2.498696 1.999854 1.240818 16 6 0 0.792522 1.050618 2.173992 17 1 0 0.756207 0.889265 3.241192 18 1 0 0.381570 2.040318 2.004110 19 6 0 1.169904 -1.484594 3.547051 20 6 0 3.194648 -1.616529 2.485743 21 8 0 2.548057 -1.279187 3.672049 22 8 0 0.427674 -1.348430 4.468866 23 8 0 4.381120 -1.627168 2.382357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372064 0.000000 3 C 2.388842 2.731938 0.000000 4 C 1.396997 2.387519 1.375556 0.000000 5 H 1.073079 2.123209 3.346181 2.138742 0.000000 6 H 2.138778 3.348332 2.125109 1.073124 2.450115 7 C 2.770817 2.297355 2.959600 3.090617 3.346218 8 H 2.840005 2.507794 3.698089 3.457191 3.073665 9 C 3.025557 2.991942 2.230683 2.686058 3.717472 10 H 3.287544 3.651812 2.518591 2.709283 3.788815 11 H 3.357729 3.792256 1.070192 2.125071 4.223215 12 H 2.125399 1.076194 3.796854 3.362381 2.447987 13 C 2.906445 2.559217 1.519764 2.500993 3.978891 14 H 3.824808 3.315112 2.167849 3.377738 4.890231 15 H 3.441181 3.255690 2.091323 2.930791 4.467946 16 C 2.497132 1.517222 2.565411 2.897896 3.459317 17 H 3.370404 2.152648 3.349349 3.836600 4.261965 18 H 2.916502 2.097205 3.235057 3.396678 3.766368 19 C 3.844063 2.919435 3.677847 4.175207 4.546732 20 C 4.189170 3.868700 2.747754 3.722361 5.031103 21 O 4.482078 3.731782 3.489190 4.391998 5.338386 22 O 4.530824 3.385480 4.699185 5.104719 5.142149 23 O 5.092283 4.907271 3.228299 4.364711 5.954486 6 7 8 9 10 6 H 0.000000 7 C 3.814771 0.000000 8 H 4.042027 1.057135 0.000000 9 C 3.238220 1.373930 2.179497 0.000000 10 H 2.888957 2.194221 2.652717 1.076331 0.000000 11 H 2.448789 3.660705 4.440428 2.596511 2.616511 12 H 4.232067 2.681786 2.563244 3.710746 4.384383 13 C 3.461735 3.204340 4.064762 2.910388 3.614597 14 H 4.275613 3.373682 4.367433 2.975990 3.778593 15 H 3.772075 4.258577 5.066564 3.914055 4.496281 16 C 3.969200 2.903646 3.529526 3.299125 4.146665 17 H 4.905914 2.958466 3.619558 3.556969 4.548618 18 H 4.412433 3.928981 4.440053 4.329566 5.105371 19 C 5.040356 1.480577 2.210540 2.301901 3.318627 20 C 4.348667 2.319443 3.304014 1.482277 2.214216 21 O 5.212867 2.314814 3.278131 2.301079 3.285459 22 O 6.018161 2.435823 2.821026 3.469340 4.460535 23 O 4.844488 3.483294 4.435996 2.436439 2.805747 11 12 13 14 15 11 H 0.000000 12 H 4.848919 0.000000 13 C 2.211551 3.528674 0.000000 14 H 2.512346 4.183015 1.078962 0.000000 15 H 2.556416 4.200676 1.084801 1.729963 0.000000 16 C 3.530921 2.215379 1.559548 2.195565 2.163999 17 H 4.222762 2.483538 2.205036 2.357276 2.875964 18 H 4.170889 2.586264 2.165926 2.885717 2.250883 19 C 4.326059 3.130311 3.333907 3.128691 4.384720 20 C 2.815304 4.588494 2.925402 2.444464 3.887468 21 O 3.840474 4.221589 3.088887 2.478661 4.082331 22 O 5.423849 3.244846 4.123217 3.915539 5.091211 23 O 2.888692 5.705231 3.477183 2.825277 4.242867 16 17 18 19 20 16 C 0.000000 17 H 1.079939 0.000000 18 H 1.085010 1.730793 0.000000 19 C 2.907749 2.428971 3.927740 0.000000 20 C 3.602925 3.577108 4.638740 2.289841 0.000000 21 O 3.279340 2.845795 4.300558 1.398973 1.392552 22 O 3.339909 2.573402 4.190555 1.191297 3.414791 23 O 4.482409 4.495556 5.439662 3.418881 1.191015 21 22 23 21 O 0.000000 22 O 2.266216 0.000000 23 O 2.268153 4.478945 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.368528 0.408339 -0.727102 2 6 0 1.551936 1.278405 -0.049811 3 6 0 1.183622 -1.409380 0.272129 4 6 0 2.195690 -0.966216 -0.547309 5 1 0 2.971059 0.761118 -1.541965 6 1 0 2.678992 -1.649931 -1.218539 7 6 0 -0.353686 0.663842 -1.176203 8 1 0 -0.029720 1.247808 -1.995694 9 6 0 -0.417183 -0.707192 -1.113621 10 1 0 -0.121754 -1.400863 -1.881756 11 1 0 0.914664 -2.445177 0.281892 12 1 0 1.558680 2.325778 -0.297110 13 6 0 0.826972 -0.611881 1.515705 14 1 0 -0.178236 -0.815445 1.850785 15 1 0 1.485497 -0.978090 2.296108 16 6 0 1.068131 0.919155 1.342609 17 1 0 0.196666 1.499132 1.608024 18 1 0 1.854130 1.225770 2.024840 19 6 0 -1.360735 1.198144 -0.231489 20 6 0 -1.506857 -1.086518 -0.183100 21 8 0 -1.960794 0.098265 0.390861 22 8 0 -1.669036 2.317391 0.035764 23 8 0 -1.953730 -2.151942 0.106198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2026553 0.9027754 0.6873176 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4945030082 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.602931297 A.U. after 15 cycles Convg = 0.7821D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001479409 0.001339324 0.003504940 2 6 0.000318632 -0.001100750 -0.002651283 3 6 -0.007098638 -0.000721560 -0.001816778 4 6 0.002564331 -0.000326125 0.002241643 5 1 0.000014234 0.000318336 -0.000242737 6 1 0.000073088 -0.000150876 -0.000009890 7 6 0.007056021 0.003992596 -0.000006166 8 1 -0.004234246 -0.001940047 -0.001411731 9 6 0.004262110 -0.006326653 -0.008293535 10 1 -0.002922215 0.004557184 0.008293248 11 1 0.002661218 0.000359017 -0.001152377 12 1 0.001769276 0.000197891 -0.000651306 13 6 0.000805842 0.000924115 0.000211821 14 1 -0.000446202 -0.000546521 -0.000398175 15 1 -0.000311809 0.000119883 0.000292494 16 6 -0.001086309 0.000078720 0.000660890 17 1 0.000594232 0.000274569 -0.000576890 18 1 0.000138406 0.000074850 -0.000394898 19 6 -0.000608593 -0.000903064 0.000560128 20 6 -0.001852285 0.000345945 0.000290929 21 8 -0.000311457 -0.000641962 0.001243380 22 8 -0.000111807 0.000143601 0.000266279 23 8 0.000205579 -0.000068471 0.000040014 ------------------------------------------------------------------- Cartesian Forces: Max 0.008293535 RMS 0.002495310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008579510 RMS 0.000950935 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 19 20 23 25 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04052 0.00061 0.00217 0.00678 0.00907 Eigenvalues --- 0.01187 0.01267 0.01396 0.01519 0.01721 Eigenvalues --- 0.01924 0.02103 0.02549 0.02608 0.03209 Eigenvalues --- 0.03284 0.03599 0.03872 0.04035 0.04091 Eigenvalues --- 0.04691 0.04871 0.06405 0.06540 0.06623 Eigenvalues --- 0.07317 0.07579 0.07778 0.08917 0.09054 Eigenvalues --- 0.09908 0.11954 0.12196 0.12430 0.12862 Eigenvalues --- 0.14051 0.16388 0.19292 0.20212 0.22257 Eigenvalues --- 0.23504 0.23859 0.24151 0.24647 0.25206 Eigenvalues --- 0.26477 0.27332 0.29250 0.29316 0.29777 Eigenvalues --- 0.30321 0.30589 0.30925 0.32042 0.35326 Eigenvalues --- 0.35361 0.37378 0.38999 0.42683 0.46277 Eigenvalues --- 0.55880 0.85606 0.87039 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 -0.43438 -0.42755 -0.25885 -0.24775 -0.22552 R10 D66 D60 D81 D54 1 -0.19297 -0.15126 0.13875 0.12883 -0.12278 RFO step: Lambda0=3.029430108D-05 Lambda=-1.13506817D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03684954 RMS(Int)= 0.00078035 Iteration 2 RMS(Cart)= 0.00068698 RMS(Int)= 0.00034627 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00034627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59282 -0.00362 0.00000 -0.00638 -0.00660 2.58623 R2 2.63994 0.00013 0.00000 0.00142 0.00098 2.64092 R3 2.02783 0.00000 0.00000 0.00010 0.00010 2.02792 R4 4.34137 0.00050 0.00000 -0.04483 -0.04524 4.29613 R5 4.73904 0.00077 0.00000 -0.02190 -0.02193 4.71711 R6 2.03371 -0.00194 0.00000 -0.00633 -0.00582 2.02790 R7 2.86713 -0.00027 0.00000 0.00015 0.00039 2.86752 R8 2.59942 -0.00325 0.00000 -0.00995 -0.01015 2.58927 R9 4.21538 0.00084 0.00000 0.03272 0.03240 4.24778 R10 4.75945 -0.00163 0.00000 -0.00272 -0.00286 4.75658 R11 2.02237 0.00271 0.00000 0.00690 0.00731 2.02968 R12 2.87194 -0.00011 0.00000 0.00001 0.00019 2.87213 R13 2.02791 0.00008 0.00000 0.00005 0.00005 2.02796 R14 1.99770 0.00400 0.00000 0.01445 0.01493 2.01263 R15 2.59635 -0.00114 0.00000 -0.00100 -0.00109 2.59526 R16 5.06784 -0.00020 0.00000 -0.05374 -0.05377 5.01407 R17 2.79789 0.00046 0.00000 0.00082 0.00083 2.79871 R18 2.03397 -0.00858 0.00000 -0.02882 -0.02840 2.00557 R19 4.90669 0.00079 0.00000 0.04918 0.04921 4.95590 R20 2.80110 -0.00007 0.00000 0.00055 0.00055 2.80165 R21 2.03894 -0.00048 0.00000 -0.00081 -0.00081 2.03814 R22 2.04998 -0.00007 0.00000 -0.00044 -0.00044 2.04953 R23 2.94712 -0.00089 0.00000 -0.00211 -0.00156 2.94556 R24 2.04079 -0.00063 0.00000 -0.00177 -0.00177 2.03902 R25 2.05037 0.00008 0.00000 -0.00023 -0.00023 2.05014 R26 2.64367 -0.00060 0.00000 -0.00456 -0.00456 2.63911 R27 2.25122 0.00029 0.00000 0.00002 0.00002 2.25124 R28 2.63154 0.00073 0.00000 0.00428 0.00426 2.63581 R29 2.25069 0.00020 0.00000 0.00022 0.00022 2.25091 A1 2.07920 -0.00007 0.00000 -0.00155 -0.00161 2.07759 A2 2.09503 0.00015 0.00000 0.00163 0.00166 2.09669 A3 2.08366 -0.00011 0.00000 -0.00130 -0.00137 2.08229 A4 1.65290 -0.00018 0.00000 -0.00084 -0.00087 1.65203 A5 1.55540 -0.00053 0.00000 -0.02367 -0.02374 1.53166 A6 2.09438 0.00008 0.00000 0.00008 -0.00045 2.09393 A7 2.08593 0.00031 0.00000 0.00004 0.00021 2.08614 A8 1.69323 0.00033 0.00000 0.01449 0.01426 1.70749 A9 1.40760 -0.00026 0.00000 0.00590 0.00616 1.41376 A10 2.10378 0.00113 0.00000 0.02717 0.02659 2.13037 A11 2.03010 -0.00053 0.00000 -0.00336 -0.00295 2.02715 A12 1.62734 -0.00007 0.00000 0.00889 0.00885 1.63619 A13 1.44123 0.00052 0.00000 0.02629 0.02622 1.46745 A14 2.09689 0.00011 0.00000 0.00108 0.00067 2.09756 A15 2.08410 0.00014 0.00000 0.00375 0.00400 2.08809 A16 1.74643 0.00089 0.00000 -0.01310 -0.01338 1.73306 A17 1.45133 0.00043 0.00000 -0.00068 -0.00051 1.45082 A18 2.18508 -0.00094 0.00000 -0.02144 -0.02208 2.16300 A19 2.02800 -0.00025 0.00000 -0.00681 -0.00657 2.02144 A20 2.07681 0.00019 0.00000 -0.00034 -0.00040 2.07640 A21 2.08365 -0.00006 0.00000 0.00016 0.00010 2.08375 A22 2.09291 -0.00007 0.00000 0.00190 0.00193 2.09484 A23 1.85766 0.00068 0.00000 0.01864 0.01798 1.87565 A24 1.72623 0.00015 0.00000 -0.01567 -0.01527 1.71096 A25 2.21519 -0.00034 0.00000 -0.00651 -0.00597 2.20921 A26 1.25902 -0.00025 0.00000 0.01915 0.01926 1.27828 A27 2.09871 -0.00064 0.00000 -0.00904 -0.00949 2.08921 A28 2.26066 0.00027 0.00000 0.02563 0.02454 2.28520 A29 1.87508 0.00091 0.00000 0.00946 0.00938 1.88447 A30 1.62305 -0.00023 0.00000 -0.03857 -0.03812 1.58493 A31 1.88520 -0.00125 0.00000 -0.01359 -0.01444 1.87077 A32 1.62784 0.00095 0.00000 0.03253 0.03310 1.66095 A33 2.21171 -0.00032 0.00000 -0.00524 -0.00470 2.20701 A34 2.30328 -0.00069 0.00000 -0.01423 -0.01569 2.28759 A35 1.89435 -0.00081 0.00000 -0.00895 -0.00903 1.88532 A36 1.38105 0.00067 0.00000 -0.02033 -0.02054 1.36051 A37 2.07700 0.00093 0.00000 0.01336 0.01297 2.08997 A38 1.43880 0.00088 0.00000 0.05052 0.05106 1.48986 A39 1.95385 -0.00018 0.00000 -0.00748 -0.00735 1.94649 A40 1.84321 0.00046 0.00000 0.00541 0.00548 1.84869 A41 1.96931 -0.00040 0.00000 -0.00182 -0.00212 1.96719 A42 1.85297 0.00007 0.00000 0.00312 0.00309 1.85606 A43 1.94309 0.00024 0.00000 0.00277 0.00264 1.94573 A44 1.89377 -0.00015 0.00000 -0.00135 -0.00106 1.89270 A45 1.96451 -0.00032 0.00000 -0.00160 -0.00185 1.96267 A46 1.93447 0.00050 0.00000 0.00619 0.00626 1.94073 A47 1.85370 0.00005 0.00000 -0.00118 -0.00110 1.85260 A48 1.95537 -0.00020 0.00000 -0.00501 -0.00509 1.95028 A49 1.89616 -0.00005 0.00000 -0.00145 -0.00120 1.89496 A50 1.85279 0.00004 0.00000 0.00338 0.00332 1.85611 A51 1.86699 -0.00020 0.00000 -0.00390 -0.00398 1.86301 A52 2.28924 0.00022 0.00000 -0.00004 0.00000 2.28924 A53 2.12686 -0.00001 0.00000 0.00391 0.00394 2.13080 A54 1.85527 0.00073 0.00000 0.00607 0.00596 1.86123 A55 2.28794 -0.00032 0.00000 -0.00097 -0.00092 2.28701 A56 2.13964 -0.00041 0.00000 -0.00489 -0.00486 2.13479 A57 1.92381 -0.00058 0.00000 -0.00068 -0.00066 1.92315 D1 -1.16626 0.00033 0.00000 -0.00073 -0.00037 -1.16663 D2 -1.59063 -0.00046 0.00000 -0.00111 -0.00035 -1.59098 D3 -2.96362 0.00017 0.00000 0.00606 0.00653 -2.95709 D4 0.59305 0.00066 0.00000 0.01565 0.01578 0.60883 D5 1.73417 0.00017 0.00000 -0.00666 -0.00665 1.72752 D6 1.30979 -0.00062 0.00000 -0.00704 -0.00662 1.30317 D7 -0.06319 0.00001 0.00000 0.00013 0.00025 -0.06294 D8 -2.78971 0.00050 0.00000 0.00972 0.00951 -2.78020 D9 0.03511 -0.00054 0.00000 -0.02064 -0.02062 0.01449 D10 2.91668 -0.00030 0.00000 -0.01299 -0.01330 2.90338 D11 -2.86691 -0.00041 0.00000 -0.01516 -0.01482 -2.88173 D12 0.01467 -0.00018 0.00000 -0.00751 -0.00751 0.00716 D13 0.88413 -0.00006 0.00000 0.05216 0.05259 0.93672 D14 2.82579 0.00117 0.00000 0.06174 0.06188 2.88767 D15 -1.21973 -0.00040 0.00000 0.04985 0.05009 -1.16964 D16 0.72193 0.00083 0.00000 0.05943 0.05939 0.78131 D17 -0.59683 -0.00013 0.00000 -0.00048 -0.00056 -0.59739 D18 -2.80214 -0.00002 0.00000 0.00252 0.00269 -2.79945 D19 1.47602 -0.00035 0.00000 -0.00389 -0.00375 1.47227 D20 1.13933 -0.00008 0.00000 0.00716 0.00697 1.14630 D21 -1.06598 0.00003 0.00000 0.01015 0.01023 -1.05575 D22 -3.07100 -0.00030 0.00000 0.00375 0.00378 -3.06722 D23 1.29277 0.00027 0.00000 -0.01222 -0.01289 1.27988 D24 -0.91254 0.00038 0.00000 -0.00922 -0.00963 -0.92217 D25 -2.91756 0.00005 0.00000 -0.01563 -0.01607 -2.93364 D26 2.94498 0.00021 0.00000 0.00801 0.00780 2.95278 D27 0.73967 0.00033 0.00000 0.01101 0.01105 0.75072 D28 -1.26536 0.00000 0.00000 0.00460 0.00461 -1.26075 D29 1.18541 0.00112 0.00000 0.00110 0.00066 1.18607 D30 -1.69476 0.00088 0.00000 -0.00632 -0.00642 -1.70119 D31 1.58620 -0.00066 0.00000 0.00199 0.00136 1.58756 D32 -1.29397 -0.00089 0.00000 -0.00544 -0.00572 -1.29969 D33 2.94067 0.00015 0.00000 0.01728 0.01683 2.95749 D34 0.06049 -0.00009 0.00000 0.00986 0.00975 0.07024 D35 -0.62035 0.00010 0.00000 0.01036 0.01019 -0.61016 D36 2.78266 -0.00014 0.00000 0.00293 0.00311 2.78577 D37 -1.13580 -0.00009 0.00000 0.05505 0.05457 -1.08123 D38 -3.06785 0.00065 0.00000 0.05509 0.05494 -3.01291 D39 0.96968 0.00020 0.00000 0.05881 0.05846 1.02814 D40 -0.96236 0.00093 0.00000 0.05885 0.05882 -0.90354 D41 2.75286 0.00001 0.00000 0.00034 0.00015 2.75301 D42 -1.52138 0.00027 0.00000 0.00345 0.00328 -1.51810 D43 0.54458 0.00016 0.00000 0.00423 0.00428 0.54886 D44 1.01537 -0.00048 0.00000 -0.00330 -0.00330 1.01207 D45 3.02432 -0.00022 0.00000 -0.00019 -0.00017 3.02414 D46 -1.19291 -0.00034 0.00000 0.00058 0.00082 -1.19208 D47 0.96426 -0.00017 0.00000 -0.02461 -0.02414 0.94012 D48 2.97320 0.00009 0.00000 -0.02150 -0.02101 2.95219 D49 -1.24402 -0.00002 0.00000 -0.02073 -0.02001 -1.26403 D50 -0.79206 0.00004 0.00000 -0.00458 -0.00464 -0.79670 D51 1.21688 0.00030 0.00000 -0.00148 -0.00151 1.21537 D52 -3.00034 0.00019 0.00000 -0.00070 -0.00051 -3.00085 D53 0.14040 0.00005 0.00000 -0.06056 -0.06051 0.07989 D54 -1.73471 0.00012 0.00000 -0.03112 -0.03081 -1.76552 D55 0.19840 0.00013 0.00000 -0.08966 -0.08899 0.10941 D56 1.88435 0.00031 0.00000 -0.03287 -0.03259 1.85176 D57 1.90553 -0.00048 0.00000 -0.03871 -0.03902 1.86652 D58 0.03042 -0.00041 0.00000 -0.00927 -0.00931 0.02110 D59 1.96353 -0.00040 0.00000 -0.06781 -0.06749 1.89603 D60 -2.63371 -0.00022 0.00000 -0.01103 -0.01109 -2.64480 D61 0.21189 -0.00001 0.00000 -0.08450 -0.08521 0.12668 D62 -1.66322 0.00005 0.00000 -0.05506 -0.05551 -1.71873 D63 0.26989 0.00006 0.00000 -0.11360 -0.11369 0.15620 D64 1.95584 0.00025 0.00000 -0.05681 -0.05729 1.89855 D65 -1.69530 -0.00075 0.00000 -0.05429 -0.05453 -1.74983 D66 2.71277 -0.00068 0.00000 -0.02485 -0.02483 2.68794 D67 -1.63731 -0.00067 0.00000 -0.08339 -0.08301 -1.72031 D68 0.04865 -0.00049 0.00000 -0.02660 -0.02661 0.02204 D69 -1.89701 -0.00077 0.00000 0.00228 0.00278 -1.89422 D70 1.23005 -0.00065 0.00000 -0.00018 0.00012 1.23017 D71 2.74962 0.00009 0.00000 0.00505 0.00525 2.75487 D72 -0.40651 0.00021 0.00000 0.00259 0.00259 -0.40392 D73 0.03072 0.00028 0.00000 0.01905 0.01888 0.04960 D74 -3.12541 0.00040 0.00000 0.01659 0.01622 -3.10919 D75 -2.29387 -0.00024 0.00000 0.00562 0.00644 -2.28743 D76 0.83318 -0.00012 0.00000 0.00316 0.00378 0.83697 D77 1.81286 -0.00061 0.00000 0.02094 0.02029 1.83316 D78 -1.30080 -0.00090 0.00000 0.01199 0.01150 -1.28930 D79 -0.11109 0.00052 0.00000 0.02483 0.02503 -0.08606 D80 3.05843 0.00023 0.00000 0.01589 0.01623 3.07467 D81 -2.81796 0.00104 0.00000 0.02851 0.02846 -2.78950 D82 0.35156 0.00076 0.00000 0.01957 0.01966 0.37122 D83 2.18986 -0.00001 0.00000 0.02537 0.02471 2.21457 D84 -0.92380 -0.00030 0.00000 0.01643 0.01591 -0.90789 D85 0.04110 -0.00028 0.00000 -0.00766 -0.00763 0.03346 D86 2.23512 -0.00002 0.00000 -0.00463 -0.00477 2.23035 D87 -2.00674 -0.00012 0.00000 -0.00432 -0.00441 -2.01115 D88 -2.17291 0.00008 0.00000 0.00164 0.00181 -2.17110 D89 0.02111 0.00034 0.00000 0.00467 0.00468 0.02579 D90 2.06244 0.00025 0.00000 0.00497 0.00504 2.06748 D91 2.07728 -0.00005 0.00000 -0.00292 -0.00280 2.07448 D92 -2.01188 0.00021 0.00000 0.00011 0.00006 -2.01182 D93 0.02944 0.00012 0.00000 0.00042 0.00042 0.02986 D94 -0.10373 0.00011 0.00000 -0.00310 -0.00265 -0.10638 D95 3.05074 0.00000 0.00000 -0.00088 -0.00025 3.05049 D96 0.13179 -0.00033 0.00000 -0.01192 -0.01240 0.11939 D97 -3.03479 -0.00007 0.00000 -0.00386 -0.00449 -3.03928 Item Value Threshold Converged? Maximum Force 0.008580 0.000450 NO RMS Force 0.000951 0.000300 NO Maximum Displacement 0.169006 0.001800 NO RMS Displacement 0.036843 0.001200 NO Predicted change in Energy=-6.162224D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053961 -0.152822 0.132761 2 6 0 -0.102444 0.076653 1.472860 3 6 0 2.410742 0.069334 0.418328 4 6 0 1.341547 -0.148044 -0.410510 5 1 0 -0.757826 -0.553445 -0.443529 6 1 0 1.498086 -0.538685 -1.397703 7 6 0 0.922251 -1.849882 2.110736 8 1 0 0.054335 -2.391143 1.813986 9 6 0 2.153975 -1.882014 1.504168 10 1 0 2.416573 -2.438029 0.639156 11 1 0 3.411413 -0.088805 0.061595 12 1 0 -1.055347 -0.089400 1.937599 13 6 0 2.269672 1.024078 1.592445 14 1 0 3.003003 0.822085 2.357079 15 1 0 2.498315 2.010217 1.203169 16 6 0 0.825553 1.047919 2.178586 17 1 0 0.824265 0.883760 3.245029 18 1 0 0.404979 2.035500 2.021145 19 6 0 1.124749 -1.513520 3.538763 20 6 0 3.180531 -1.597124 2.535204 21 8 0 2.492990 -1.292101 3.709828 22 8 0 0.349408 -1.407681 4.437012 23 8 0 4.369898 -1.583679 2.471791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368571 0.000000 3 C 2.384390 2.725472 0.000000 4 C 1.397513 2.383838 1.370183 0.000000 5 H 1.073130 2.121107 3.342226 2.138413 0.000000 6 H 2.139323 3.343721 2.121461 1.073151 2.449450 7 C 2.747058 2.273417 2.960277 3.070626 3.320795 8 H 2.799393 2.496189 3.681639 3.411274 3.022105 9 C 3.046460 2.988107 2.247829 2.707893 3.746626 10 H 3.325739 3.655699 2.517076 2.738889 3.847165 11 H 3.358816 3.790282 1.074062 2.123849 4.225351 12 H 2.119440 1.073117 3.787763 3.355913 2.444101 13 C 2.902610 2.557118 1.519864 2.499422 3.974860 14 H 3.820325 3.313807 2.162443 3.370628 4.886647 15 H 3.435022 3.251977 2.095392 2.932603 4.459420 16 C 2.494501 1.517427 2.562998 2.898275 3.456435 17 H 3.369582 2.156570 3.342220 3.833428 4.263101 18 H 2.911693 2.096467 3.233870 3.399701 3.758905 19 C 3.820855 2.881424 3.727777 4.184290 4.508268 20 C 4.199188 3.835105 2.801932 3.762834 5.047056 21 O 4.476855 3.689687 3.562898 4.428529 5.325767 22 O 4.493166 3.345686 4.751894 5.105830 5.076945 23 O 5.113289 4.874055 3.284427 4.420364 5.987824 6 7 8 9 10 6 H 0.000000 7 C 3.789454 0.000000 8 H 3.978814 1.065036 0.000000 9 C 3.264289 1.373354 2.182588 0.000000 10 H 2.932562 2.178178 2.638673 1.061300 0.000000 11 H 2.448011 3.673731 4.431885 2.622549 2.615748 12 H 4.224466 2.653332 2.558260 3.701497 4.388194 13 C 3.461005 3.216180 4.076828 2.909733 3.593957 14 H 4.267886 3.395530 4.394818 2.959807 3.731422 15 H 3.776492 4.267086 5.071302 3.919009 4.484606 16 C 3.969818 2.900208 3.543283 3.286952 4.129531 17 H 4.902279 2.961254 3.655909 3.528205 4.512240 18 H 4.416993 3.920688 4.445338 4.321246 5.095966 19 C 5.045629 1.481015 2.211529 2.309690 3.306243 20 C 4.406662 2.311685 3.305106 1.482570 2.210374 21 O 5.257788 2.309856 3.278589 2.308216 3.278417 22 O 6.009868 2.436237 2.816830 3.476065 4.445053 23 O 4.930751 3.476707 4.439458 2.436311 2.811396 11 12 13 14 15 11 H 0.000000 12 H 4.844722 0.000000 13 C 2.210335 3.523452 0.000000 14 H 2.503151 4.180547 1.078536 0.000000 15 H 2.557896 4.192409 1.084567 1.731437 0.000000 16 C 3.529939 2.211188 1.558721 2.196395 2.162311 17 H 4.215860 2.487842 2.199983 2.353542 2.870634 18 H 4.170270 2.579676 2.164218 2.887032 2.247617 19 C 4.398789 3.056904 3.396823 3.221687 4.445043 20 C 2.906385 4.535750 2.930726 2.432245 3.905463 21 O 3.949814 4.144633 3.146087 2.561216 4.145923 22 O 5.500871 3.155673 4.206237 4.042221 5.172772 23 O 2.993725 5.652567 3.461877 2.769343 4.245976 16 17 18 19 20 16 C 0.000000 17 H 1.079004 0.000000 18 H 1.084890 1.732108 0.000000 19 C 2.915573 2.433829 3.926420 0.000000 20 C 3.559403 3.494371 4.600424 2.289183 0.000000 21 O 3.255878 2.781197 4.276023 1.396557 1.394809 22 O 3.370041 2.626218 4.206543 1.191305 3.415848 23 O 4.424213 4.388356 5.387218 3.416774 1.191132 21 22 23 21 O 0.000000 22 O 2.266517 0.000000 23 O 2.267275 4.478550 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.344424 0.526258 -0.702990 2 6 0 1.480614 1.311235 0.011593 3 6 0 1.268115 -1.399249 0.202162 4 6 0 2.241994 -0.863621 -0.599128 5 1 0 2.929087 0.952090 -1.495735 6 1 0 2.754519 -1.483995 -1.309135 7 6 0 -0.361718 0.666581 -1.154022 8 1 0 -0.038615 1.271801 -1.968647 9 6 0 -0.410105 -0.705562 -1.122645 10 1 0 -0.115363 -1.364870 -1.900332 11 1 0 1.059666 -2.452342 0.168207 12 1 0 1.429424 2.365562 -0.181682 13 6 0 0.876653 -0.688044 1.487047 14 1 0 -0.112725 -0.970766 1.810218 15 1 0 1.560824 -1.049022 2.247237 16 6 0 1.023585 0.860480 1.386558 17 1 0 0.118535 1.367907 1.682617 18 1 0 1.793875 1.180244 2.080381 19 6 0 -1.388615 1.181540 -0.219300 20 6 0 -1.490673 -1.105173 -0.189534 21 8 0 -1.972950 0.068648 0.389300 22 8 0 -1.717010 2.294810 0.049018 23 8 0 -1.920649 -2.178868 0.095237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2036893 0.8988610 0.6851551 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0656336763 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603490536 A.U. after 13 cycles Convg = 0.8221D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124313 -0.000370743 -0.000720319 2 6 0.000453451 0.000276706 0.000593043 3 6 0.000290023 0.000325716 -0.000021926 4 6 -0.000197517 -0.000219553 -0.000353485 5 1 -0.000048516 0.000061340 -0.000028747 6 1 -0.000009841 0.000068122 -0.000054524 7 6 -0.001634386 -0.001469443 -0.001071479 8 1 0.001055834 0.000800286 0.000281089 9 6 -0.000562999 0.001433075 0.002758015 10 1 0.000678640 -0.000731137 -0.001325904 11 1 -0.000099189 -0.000096260 -0.000207420 12 1 -0.000462261 -0.000029596 0.000387801 13 6 0.000152020 -0.000052259 -0.000089499 14 1 0.000031424 0.000058418 0.000154943 15 1 0.000207553 -0.000016485 0.000031087 16 6 0.000189112 -0.000050947 0.000032369 17 1 -0.000121555 0.000107097 0.000118042 18 1 -0.000034350 -0.000026680 -0.000003199 19 6 0.000095295 -0.000136654 0.000009648 20 6 0.000201415 -0.000151350 -0.000052100 21 8 0.000023800 0.000094424 -0.000271423 22 8 0.000022888 0.000015438 -0.000114984 23 8 -0.000106529 0.000110484 -0.000051027 ------------------------------------------------------------------- Cartesian Forces: Max 0.002758015 RMS 0.000578590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001424848 RMS 0.000185643 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 16 18 19 20 22 23 25 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04077 -0.00109 0.00257 0.00629 0.00895 Eigenvalues --- 0.01192 0.01235 0.01398 0.01521 0.01722 Eigenvalues --- 0.01899 0.02100 0.02557 0.02606 0.03207 Eigenvalues --- 0.03309 0.03606 0.03869 0.04041 0.04093 Eigenvalues --- 0.04709 0.04890 0.06440 0.06557 0.06695 Eigenvalues --- 0.07343 0.07584 0.07781 0.08928 0.09065 Eigenvalues --- 0.09924 0.11984 0.12221 0.12486 0.12889 Eigenvalues --- 0.14080 0.16408 0.19404 0.20203 0.22298 Eigenvalues --- 0.23644 0.23924 0.24181 0.24856 0.25234 Eigenvalues --- 0.26501 0.27617 0.29256 0.29319 0.29779 Eigenvalues --- 0.30327 0.30592 0.30927 0.32046 0.35328 Eigenvalues --- 0.35363 0.37385 0.39052 0.42756 0.46307 Eigenvalues --- 0.55900 0.85606 0.87043 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 -0.43233 -0.42972 -0.25985 -0.24660 -0.22205 R10 D66 D60 D81 D54 1 -0.19657 -0.15061 0.13746 0.12950 -0.12459 RFO step: Lambda0=1.204270418D-07 Lambda=-1.33196781D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07688879 RMS(Int)= 0.00382012 Iteration 2 RMS(Cart)= 0.00340610 RMS(Int)= 0.00139059 Iteration 3 RMS(Cart)= 0.00001060 RMS(Int)= 0.00139055 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00139055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58623 0.00078 0.00000 0.01406 0.01386 2.60008 R2 2.64092 0.00009 0.00000 0.00135 0.00094 2.64185 R3 2.02792 0.00003 0.00000 0.00022 0.00022 2.02814 R4 4.29613 -0.00006 0.00000 -0.06357 -0.06521 4.23092 R5 4.71711 -0.00025 0.00000 -0.00046 -0.00096 4.71615 R6 2.02790 0.00057 0.00000 0.00860 0.01058 2.03848 R7 2.86752 0.00017 0.00000 0.00685 0.00745 2.87497 R8 2.58927 0.00050 0.00000 0.00584 0.00564 2.59491 R9 4.24778 0.00002 0.00000 0.08095 0.07911 4.32689 R10 4.75658 0.00023 0.00000 -0.01608 -0.01718 4.73941 R11 2.02968 -0.00017 0.00000 -0.00438 -0.00215 2.02753 R12 2.87213 0.00013 0.00000 -0.00562 -0.00512 2.86701 R13 2.02796 0.00002 0.00000 0.00017 0.00017 2.02813 R14 2.01263 -0.00112 0.00000 -0.02525 -0.02352 1.98911 R15 2.59526 -0.00003 0.00000 -0.00168 -0.00252 2.59274 R16 5.01407 0.00008 0.00000 -0.08368 -0.08339 4.93068 R17 2.79871 -0.00014 0.00000 0.00395 0.00396 2.80268 R18 2.00557 0.00142 0.00000 0.02731 0.02952 2.03509 R19 4.95590 0.00014 0.00000 0.07779 0.07818 5.03408 R20 2.80165 -0.00016 0.00000 -0.00956 -0.00946 2.79219 R21 2.03814 0.00012 0.00000 0.00258 0.00258 2.04072 R22 2.04953 0.00002 0.00000 0.00124 0.00124 2.05078 R23 2.94556 0.00021 0.00000 0.00169 0.00312 2.94868 R24 2.03902 0.00010 0.00000 0.00070 0.00070 2.03972 R25 2.05014 -0.00001 0.00000 -0.00064 -0.00064 2.04950 R26 2.63911 0.00003 0.00000 -0.00436 -0.00454 2.63457 R27 2.25124 -0.00010 0.00000 -0.00087 -0.00087 2.25037 R28 2.63581 -0.00020 0.00000 0.00141 0.00130 2.63711 R29 2.25091 -0.00010 0.00000 0.00001 0.00001 2.25093 A1 2.07759 -0.00010 0.00000 -0.00281 -0.00313 2.07446 A2 2.09669 0.00005 0.00000 -0.00115 -0.00095 2.09575 A3 2.08229 0.00006 0.00000 0.00281 0.00265 2.08494 A4 1.65203 0.00001 0.00000 -0.00442 -0.00580 1.64623 A5 1.53166 0.00004 0.00000 -0.04714 -0.04652 1.48513 A6 2.09393 -0.00009 0.00000 0.00272 0.00145 2.09538 A7 2.08614 0.00006 0.00000 -0.00269 -0.00225 2.08389 A8 1.70749 0.00003 0.00000 0.03139 0.03143 1.73892 A9 1.41376 0.00007 0.00000 0.02061 0.02113 1.43489 A10 2.13037 -0.00020 0.00000 0.03988 0.03715 2.16752 A11 2.02715 0.00005 0.00000 -0.00378 -0.00262 2.02454 A12 1.63619 0.00001 0.00000 0.00847 0.00677 1.64296 A13 1.46745 -0.00009 0.00000 0.04896 0.04959 1.51704 A14 2.09756 -0.00008 0.00000 -0.00388 -0.00475 2.09281 A15 2.08809 0.00015 0.00000 0.00080 0.00125 2.08934 A16 1.73306 -0.00016 0.00000 -0.02929 -0.02895 1.70410 A17 1.45082 -0.00011 0.00000 -0.04117 -0.04050 1.41032 A18 2.16300 0.00014 0.00000 -0.02850 -0.03155 2.13145 A19 2.02144 -0.00006 0.00000 0.00986 0.01054 2.03198 A20 2.07640 -0.00007 0.00000 0.00157 0.00131 2.07771 A21 2.08375 0.00002 0.00000 -0.00035 -0.00055 2.08320 A22 2.09484 0.00005 0.00000 0.00138 0.00151 2.09635 A23 1.87565 -0.00013 0.00000 -0.00116 -0.00540 1.87025 A24 1.71096 -0.00003 0.00000 -0.04739 -0.04557 1.66539 A25 2.20921 0.00009 0.00000 0.00293 0.00478 2.21400 A26 1.27828 0.00006 0.00000 0.06097 0.06231 1.34059 A27 2.08921 0.00007 0.00000 0.00648 0.00506 2.09427 A28 2.28520 -0.00001 0.00000 0.01460 0.00705 2.29225 A29 1.88447 -0.00016 0.00000 -0.00678 -0.00685 1.87762 A30 1.58493 -0.00002 0.00000 -0.08427 -0.08274 1.50220 A31 1.87077 0.00023 0.00000 0.01133 0.00756 1.87833 A32 1.66095 -0.00008 0.00000 0.02552 0.02684 1.68779 A33 2.20701 0.00004 0.00000 0.00925 0.01094 2.21794 A34 2.28759 0.00018 0.00000 0.00677 -0.00056 2.28703 A35 1.88532 0.00018 0.00000 0.00848 0.00814 1.89346 A36 1.36051 -0.00023 0.00000 -0.08776 -0.08596 1.27455 A37 2.08997 -0.00019 0.00000 -0.00519 -0.00662 2.08335 A38 1.48986 -0.00009 0.00000 0.06621 0.06743 1.55729 A39 1.94649 0.00011 0.00000 -0.00123 -0.00083 1.94566 A40 1.84869 -0.00006 0.00000 0.00188 0.00213 1.85081 A41 1.96719 -0.00001 0.00000 -0.00356 -0.00452 1.96267 A42 1.85606 -0.00005 0.00000 -0.00558 -0.00577 1.85029 A43 1.94573 -0.00007 0.00000 0.00586 0.00533 1.95106 A44 1.89270 0.00009 0.00000 0.00237 0.00354 1.89625 A45 1.96267 0.00001 0.00000 0.00646 0.00561 1.96828 A46 1.94073 -0.00002 0.00000 0.00563 0.00592 1.94666 A47 1.85260 -0.00003 0.00000 -0.00706 -0.00681 1.84579 A48 1.95028 0.00003 0.00000 -0.00025 -0.00085 1.94943 A49 1.89496 0.00003 0.00000 -0.00336 -0.00225 1.89270 A50 1.85611 -0.00003 0.00000 -0.00261 -0.00275 1.85336 A51 1.86301 0.00003 0.00000 0.00043 0.00013 1.86314 A52 2.28924 -0.00007 0.00000 -0.00485 -0.00468 2.28457 A53 2.13080 0.00004 0.00000 0.00437 0.00449 2.13529 A54 1.86123 -0.00011 0.00000 -0.00257 -0.00274 1.85849 A55 2.28701 0.00002 0.00000 0.00458 0.00465 2.29166 A56 2.13479 0.00009 0.00000 -0.00227 -0.00230 2.13249 A57 1.92315 0.00005 0.00000 0.00126 0.00122 1.92437 D1 -1.16663 -0.00010 0.00000 -0.02615 -0.02500 -1.19163 D2 -1.59098 0.00014 0.00000 -0.00812 -0.00546 -1.59644 D3 -2.95709 0.00002 0.00000 -0.00355 -0.00184 -2.95893 D4 0.60883 -0.00006 0.00000 0.00730 0.00775 0.61658 D5 1.72752 -0.00007 0.00000 -0.03099 -0.03103 1.69649 D6 1.30317 0.00017 0.00000 -0.01296 -0.01149 1.29168 D7 -0.06294 0.00005 0.00000 -0.00839 -0.00787 -0.07081 D8 -2.78020 -0.00002 0.00000 0.00246 0.00172 -2.77848 D9 0.01449 0.00003 0.00000 -0.02828 -0.02822 -0.01373 D10 2.90338 0.00004 0.00000 -0.01663 -0.01778 2.88560 D11 -2.88173 0.00000 0.00000 -0.02292 -0.02172 -2.90345 D12 0.00716 0.00001 0.00000 -0.01127 -0.01127 -0.00411 D13 0.93672 0.00021 0.00000 0.12599 0.12590 1.06262 D14 2.88767 -0.00001 0.00000 0.09958 0.09991 2.98758 D15 -1.16964 0.00015 0.00000 0.12413 0.12378 -1.04586 D16 0.78131 -0.00007 0.00000 0.09772 0.09779 0.87910 D17 -0.59739 -0.00001 0.00000 0.02950 0.02913 -0.56827 D18 -2.79945 -0.00005 0.00000 0.02031 0.02104 -2.77841 D19 1.47227 0.00002 0.00000 0.02455 0.02519 1.49746 D20 1.14630 0.00003 0.00000 0.04247 0.04063 1.18694 D21 -1.05575 0.00000 0.00000 0.03327 0.03254 -1.02320 D22 -3.06722 0.00006 0.00000 0.03752 0.03670 -3.03052 D23 1.27988 -0.00006 0.00000 -0.00815 -0.01015 1.26974 D24 -0.92217 -0.00010 0.00000 -0.01734 -0.01824 -0.94040 D25 -2.93364 -0.00004 0.00000 -0.01309 -0.01408 -2.94772 D26 2.95278 -0.00005 0.00000 0.03841 0.03738 2.99016 D27 0.75072 -0.00009 0.00000 0.02922 0.02929 0.78002 D28 -1.26075 -0.00003 0.00000 0.03347 0.03345 -1.22730 D29 1.18607 -0.00016 0.00000 -0.02435 -0.02538 1.16069 D30 -1.70119 -0.00017 0.00000 -0.03582 -0.03559 -1.73678 D31 1.58756 0.00014 0.00000 0.00179 -0.00111 1.58645 D32 -1.29969 0.00013 0.00000 -0.00968 -0.01133 -1.31102 D33 2.95749 -0.00003 0.00000 -0.01577 -0.01751 2.93998 D34 0.07024 -0.00003 0.00000 -0.02724 -0.02773 0.04251 D35 -0.61016 -0.00001 0.00000 0.00462 0.00413 -0.60603 D36 2.78577 -0.00002 0.00000 -0.00685 -0.00609 2.77968 D37 -1.08123 0.00004 0.00000 0.12490 0.12417 -0.95706 D38 -3.01291 -0.00017 0.00000 0.10412 0.10354 -2.90937 D39 1.02814 0.00017 0.00000 0.12257 0.12201 1.15014 D40 -0.90354 -0.00005 0.00000 0.10178 0.10138 -0.80216 D41 2.75301 0.00000 0.00000 0.03714 0.03627 2.78928 D42 -1.51810 -0.00005 0.00000 0.03097 0.03023 -1.48787 D43 0.54886 0.00001 0.00000 0.03308 0.03337 0.58224 D44 1.01207 0.00004 0.00000 0.04466 0.04545 1.05751 D45 3.02414 -0.00001 0.00000 0.03850 0.03940 3.06354 D46 -1.19208 0.00006 0.00000 0.04060 0.04255 -1.14954 D47 0.94012 -0.00010 0.00000 -0.01164 -0.01089 0.92923 D48 2.95219 -0.00015 0.00000 -0.01780 -0.01693 2.93526 D49 -1.26403 -0.00009 0.00000 -0.01570 -0.01378 -1.27781 D50 -0.79670 0.00000 0.00000 0.05352 0.05365 -0.74305 D51 1.21537 -0.00005 0.00000 0.04736 0.04760 1.26298 D52 -3.00085 0.00002 0.00000 0.04946 0.05075 -2.95010 D53 0.07989 -0.00016 0.00000 -0.13800 -0.13756 -0.05767 D54 -1.76552 -0.00006 0.00000 -0.07573 -0.07455 -1.84008 D55 0.10941 -0.00022 0.00000 -0.20638 -0.20515 -0.09574 D56 1.85176 -0.00009 0.00000 -0.10173 -0.10108 1.75068 D57 1.86652 -0.00003 0.00000 -0.08835 -0.08902 1.77750 D58 0.02110 0.00008 0.00000 -0.02609 -0.02601 -0.00490 D59 1.89603 -0.00008 0.00000 -0.15674 -0.15660 1.73944 D60 -2.64480 0.00004 0.00000 -0.05209 -0.05253 -2.69733 D61 0.12668 -0.00021 0.00000 -0.20207 -0.20329 -0.07661 D62 -1.71873 -0.00010 0.00000 -0.13980 -0.14028 -1.85902 D63 0.15620 -0.00026 0.00000 -0.27045 -0.27087 -0.11468 D64 1.89855 -0.00014 0.00000 -0.16580 -0.16681 1.73174 D65 -1.74983 -0.00001 0.00000 -0.08122 -0.08154 -1.83137 D66 2.68794 0.00010 0.00000 -0.01895 -0.01853 2.66941 D67 -1.72031 -0.00006 0.00000 -0.14960 -0.14912 -1.86944 D68 0.02204 0.00007 0.00000 -0.04495 -0.04506 -0.02302 D69 -1.89422 0.00018 0.00000 0.06079 0.06271 -1.83151 D70 1.23017 0.00011 0.00000 0.05727 0.05873 1.28890 D71 2.75487 0.00001 0.00000 0.04428 0.04464 2.79951 D72 -0.40392 -0.00005 0.00000 0.04076 0.04066 -0.36327 D73 0.04960 -0.00002 0.00000 0.03852 0.03755 0.08716 D74 -3.10919 -0.00009 0.00000 0.03499 0.03357 -3.07562 D75 -2.28743 0.00005 0.00000 0.06375 0.06594 -2.22149 D76 0.83697 -0.00002 0.00000 0.06023 0.06195 0.89892 D77 1.83316 0.00017 0.00000 0.05962 0.05760 1.89076 D78 -1.28930 0.00023 0.00000 0.07578 0.07438 -1.21493 D79 -0.08606 -0.00009 0.00000 0.03597 0.03703 -0.04903 D80 3.07467 -0.00003 0.00000 0.05213 0.05381 3.12847 D81 -2.78950 -0.00018 0.00000 0.00773 0.00767 -2.78183 D82 0.37122 -0.00013 0.00000 0.02389 0.02445 0.39567 D83 2.21457 0.00010 0.00000 0.06884 0.06568 2.28025 D84 -0.90789 0.00016 0.00000 0.08500 0.08246 -0.82543 D85 0.03346 0.00004 0.00000 -0.04474 -0.04472 -0.01126 D86 2.23035 0.00005 0.00000 -0.03229 -0.03295 2.19740 D87 -2.01115 0.00005 0.00000 -0.03771 -0.03818 -2.04933 D88 -2.17110 -0.00003 0.00000 -0.04500 -0.04430 -2.21540 D89 0.02579 -0.00002 0.00000 -0.03255 -0.03253 -0.00674 D90 2.06748 -0.00002 0.00000 -0.03796 -0.03776 2.02971 D91 2.07448 0.00002 0.00000 -0.04300 -0.04250 2.03198 D92 -2.01182 0.00003 0.00000 -0.03054 -0.03073 -2.04255 D93 0.02986 0.00003 0.00000 -0.03596 -0.03597 -0.00610 D94 -0.10638 -0.00004 0.00000 -0.01559 -0.01416 -0.12055 D95 3.05049 0.00002 0.00000 -0.01236 -0.01049 3.04000 D96 0.11939 0.00007 0.00000 -0.01142 -0.01287 0.10652 D97 -3.03928 0.00002 0.00000 -0.02575 -0.02766 -3.06695 Item Value Threshold Converged? Maximum Force 0.001425 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.310561 0.001800 NO RMS Displacement 0.078269 0.001200 NO Predicted change in Energy=-7.487828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039589 -0.148905 0.167369 2 6 0 -0.056120 0.066098 1.522995 3 6 0 2.409994 0.074696 0.354913 4 6 0 1.304677 -0.152388 -0.427584 5 1 0 -0.800431 -0.537033 -0.376305 6 1 0 1.418768 -0.547016 -1.419098 7 6 0 0.905948 -1.879932 2.070808 8 1 0 0.077074 -2.419012 1.709821 9 6 0 2.172601 -1.867774 1.543668 10 1 0 2.522090 -2.409472 0.681010 11 1 0 3.391178 -0.105929 -0.039823 12 1 0 -0.994740 -0.092843 2.030297 13 6 0 2.319121 1.038422 1.523133 14 1 0 3.108116 0.866207 2.240083 15 1 0 2.498933 2.026368 1.111621 16 6 0 0.911747 1.027179 2.196877 17 1 0 0.978940 0.842524 3.258213 18 1 0 0.471628 2.012484 2.088632 19 6 0 1.020194 -1.577182 3.518190 20 6 0 3.125167 -1.528224 2.620941 21 8 0 2.360938 -1.283355 3.762608 22 8 0 0.193905 -1.542403 4.375014 23 8 0 4.311310 -1.419337 2.616113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375904 0.000000 3 C 2.388303 2.728775 0.000000 4 C 1.398008 2.388360 1.373169 0.000000 5 H 1.073246 2.127230 3.348988 2.140575 0.000000 6 H 2.139510 3.347704 2.125128 1.073243 2.452012 7 C 2.714795 2.238907 3.004500 3.063552 3.271616 8 H 2.744804 2.495679 3.673809 3.348596 2.943430 9 C 3.065689 2.950845 2.289691 2.753484 3.781016 10 H 3.396587 3.672132 2.507986 2.793833 3.957662 11 H 3.358263 3.788913 1.072923 2.122735 4.227134 12 H 2.131545 1.078715 3.798316 3.366310 2.454953 13 C 2.905875 2.566551 1.517156 2.500484 3.977628 14 H 3.839591 3.341673 2.160493 3.377332 4.908290 15 H 3.416401 3.246565 2.095123 2.922734 4.435172 16 C 2.502546 1.521368 2.558281 2.904060 3.464041 17 H 3.379147 2.164525 3.326655 3.831586 4.275402 18 H 2.923955 2.094488 3.243157 3.422277 3.767503 19 C 3.772210 2.799933 3.829696 4.204771 4.423085 20 C 4.176522 3.723968 2.866306 3.807967 5.037486 21 O 4.427345 3.560766 3.668664 4.466820 5.261354 22 O 4.435079 3.283869 4.866958 5.121611 4.957267 23 O 5.085071 4.740872 3.310614 4.461960 5.988566 6 7 8 9 10 6 H 0.000000 7 C 3.770821 0.000000 8 H 3.885183 1.052593 0.000000 9 C 3.330262 1.372018 2.173178 0.000000 10 H 3.016042 2.196331 2.652668 1.076921 0.000000 11 H 2.446908 3.711902 4.403963 2.663921 2.565389 12 H 4.234339 2.609203 2.581191 3.663228 4.422153 13 C 3.461354 3.288433 4.124982 2.909959 3.555043 14 H 4.270914 3.524127 4.501228 2.972345 3.674807 15 H 3.767440 4.326293 5.097513 3.931602 4.456751 16 C 3.976234 2.909849 3.579125 3.224467 4.086762 17 H 4.899134 2.971031 3.721357 3.422018 4.427049 18 H 4.444354 3.916612 4.465123 4.271615 5.073410 19 C 5.059340 1.483113 2.206434 2.304609 3.316322 20 C 4.494050 2.313283 3.303712 1.477564 2.214415 21 O 5.317890 2.309780 3.274093 2.302327 3.284868 22 O 6.005233 2.435220 2.808085 3.469528 4.451733 23 O 5.040900 3.479367 4.444037 2.434196 2.815368 11 12 13 14 15 11 H 0.000000 12 H 4.849933 0.000000 13 C 2.213973 3.538171 0.000000 14 H 2.494623 4.218675 1.079902 0.000000 15 H 2.582366 4.188171 1.085224 1.729307 0.000000 16 C 3.526236 2.217407 1.560372 2.202684 2.166868 17 H 4.194699 2.505615 2.201128 2.360199 2.884393 18 H 4.188289 2.566329 2.163751 2.878881 2.250490 19 C 4.521682 2.911537 3.536785 3.458775 4.578626 20 C 3.028754 4.402592 2.905609 2.424591 3.912204 21 O 4.111716 3.959646 3.226088 2.738060 4.242763 22 O 5.637092 3.001965 4.394363 4.341884 5.357146 23 O 3.102528 5.500630 3.347237 2.610131 4.173857 16 17 18 19 20 16 C 0.000000 17 H 1.079374 0.000000 18 H 1.084549 1.730345 0.000000 19 C 2.922384 2.433982 3.902597 0.000000 20 C 3.407219 3.260805 4.456594 2.288748 0.000000 21 O 3.144875 2.585284 4.151414 1.394155 1.395497 22 O 3.444173 2.747981 4.235787 1.190844 3.416032 23 O 4.209302 4.078357 5.176754 3.416153 1.191139 21 22 23 21 O 0.000000 22 O 2.266755 0.000000 23 O 2.266471 4.479052 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.244694 -0.855270 -0.609800 2 6 0 -1.261668 -1.406461 0.179478 3 6 0 -1.474471 1.310367 0.038865 4 6 0 -2.346568 0.536887 -0.686924 5 1 0 -2.762128 -1.462918 -1.327354 6 1 0 -2.938265 0.978846 -1.465652 7 6 0 0.415859 -0.711250 -1.130212 8 1 0 0.124527 -1.372566 -1.895547 9 6 0 0.362753 0.659358 -1.162584 10 1 0 0.019421 1.276817 -1.975373 11 1 0 -1.413273 2.365333 -0.146783 12 1 0 -1.054412 -2.463670 0.124885 13 6 0 -1.003243 0.836058 1.400752 14 1 0 -0.090074 1.330330 1.697412 15 1 0 -1.760772 1.156631 2.108632 16 6 0 -0.872889 -0.716906 1.478679 17 1 0 0.109382 -1.018781 1.808924 18 1 0 -1.568767 -1.082587 2.225859 19 6 0 1.496346 -1.095574 -0.189752 20 6 0 1.376839 1.189732 -0.227955 21 8 0 1.965554 0.083879 0.386792 22 8 0 1.932532 -2.164637 0.101722 23 8 0 1.682511 2.307122 0.049201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2018563 0.9021335 0.6873292 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3083854783 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603118166 A.U. after 17 cycles Convg = 0.5628D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147886 0.000819163 0.004704794 2 6 -0.002658421 -0.000269047 -0.003356416 3 6 -0.004181250 -0.001918695 -0.001185820 4 6 0.002477964 0.000801127 0.002707323 5 1 0.000069989 0.000040711 0.000126365 6 1 0.000122799 -0.000147221 0.000202441 7 6 0.009100080 0.006089905 0.003672841 8 1 -0.006587114 -0.004970117 -0.002704306 9 6 0.005631911 -0.006733275 -0.012609252 10 1 -0.004336397 0.004787901 0.008380875 11 1 0.000752865 0.000544425 -0.000070510 12 1 0.002898062 0.000902313 -0.001747453 13 6 -0.000020903 0.000444134 0.000402868 14 1 -0.000436776 -0.000463994 -0.000641904 15 1 -0.000594173 0.000015380 0.000031971 16 6 -0.000770689 -0.000156413 -0.000063408 17 1 0.000431439 -0.000200845 -0.000494895 18 1 0.000069518 0.000097521 -0.000025547 19 6 -0.000778722 -0.000023939 0.000234833 20 6 -0.001470656 0.001470196 0.000024542 21 8 -0.000288128 -0.000251935 0.001582756 22 8 -0.000267124 0.000116387 0.000518534 23 8 0.000687842 -0.000993680 0.000309371 ------------------------------------------------------------------- Cartesian Forces: Max 0.012609252 RMS 0.003093119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009117574 RMS 0.001132573 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 18 21 22 27 32 33 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04169 -0.00209 0.00095 0.00528 0.00760 Eigenvalues --- 0.01077 0.01228 0.01384 0.01501 0.01706 Eigenvalues --- 0.01761 0.02095 0.02536 0.02605 0.03193 Eigenvalues --- 0.03317 0.03602 0.03871 0.04059 0.04090 Eigenvalues --- 0.04740 0.04885 0.06433 0.06533 0.06818 Eigenvalues --- 0.07305 0.07580 0.07779 0.08923 0.09074 Eigenvalues --- 0.09916 0.12008 0.12238 0.12593 0.12953 Eigenvalues --- 0.14076 0.16426 0.19713 0.20191 0.22358 Eigenvalues --- 0.23805 0.24075 0.24247 0.25164 0.25908 Eigenvalues --- 0.26514 0.29235 0.29318 0.29772 0.30118 Eigenvalues --- 0.30479 0.30830 0.30957 0.32024 0.35332 Eigenvalues --- 0.35373 0.37392 0.39235 0.42839 0.46269 Eigenvalues --- 0.55908 0.85607 0.87045 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 0.42962 0.42219 0.24669 0.24509 0.23697 D66 R10 D54 D81 D60 1 0.16562 0.15831 0.13937 -0.13507 -0.13394 RFO step: Lambda0=2.920153432D-05 Lambda=-2.12309484D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.870 Iteration 1 RMS(Cart)= 0.03535527 RMS(Int)= 0.00116779 Iteration 2 RMS(Cart)= 0.00111996 RMS(Int)= 0.00045664 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00045664 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60008 -0.00489 0.00000 -0.01624 -0.01629 2.58379 R2 2.64185 0.00006 0.00000 0.00045 0.00046 2.64231 R3 2.02814 -0.00013 0.00000 -0.00028 -0.00028 2.02787 R4 4.23092 0.00035 0.00000 -0.11961 -0.12015 4.11077 R5 4.71615 0.00193 0.00000 -0.01730 -0.01649 4.69966 R6 2.03848 -0.00334 0.00000 -0.01953 -0.01960 2.01888 R7 2.87497 -0.00078 0.00000 0.00116 0.00110 2.87607 R8 2.59491 -0.00380 0.00000 -0.01831 -0.01826 2.57665 R9 4.32689 -0.00006 0.00000 0.04113 0.04036 4.36725 R10 4.73941 -0.00160 0.00000 -0.12559 -0.12493 4.61448 R11 2.02753 0.00142 0.00000 0.00235 0.00254 2.03007 R12 2.86701 -0.00059 0.00000 -0.00175 -0.00174 2.86527 R13 2.02813 -0.00012 0.00000 -0.00026 -0.00026 2.02788 R14 1.98911 0.00714 0.00000 0.05542 0.05517 2.04428 R15 2.59274 -0.00027 0.00000 0.00114 0.00161 2.59435 R16 4.93068 -0.00033 0.00000 -0.16921 -0.16921 4.76147 R17 2.80268 0.00081 0.00000 0.01329 0.01341 2.81608 R18 2.03509 -0.00912 0.00000 -0.04778 -0.04734 1.98775 R19 5.03408 -0.00048 0.00000 0.03024 0.02990 5.06398 R20 2.79219 0.00072 0.00000 -0.00940 -0.00927 2.78293 R21 2.04072 -0.00067 0.00000 -0.00247 -0.00247 2.03824 R22 2.05078 -0.00010 0.00000 0.00015 0.00015 2.05092 R23 2.94868 -0.00088 0.00000 0.00066 0.00059 2.94926 R24 2.03972 -0.00043 0.00000 -0.00062 -0.00062 2.03910 R25 2.04950 0.00006 0.00000 -0.00041 -0.00041 2.04909 R26 2.63457 -0.00010 0.00000 -0.00949 -0.00984 2.62473 R27 2.25037 0.00056 0.00000 0.00157 0.00157 2.25194 R28 2.63711 0.00127 0.00000 0.00816 0.00785 2.64495 R29 2.25093 0.00059 0.00000 0.00180 0.00180 2.25273 A1 2.07446 0.00035 0.00000 -0.00511 -0.00539 2.06907 A2 2.09575 -0.00030 0.00000 0.00525 0.00532 2.10107 A3 2.08494 -0.00005 0.00000 0.00267 0.00282 2.08776 A4 1.64623 -0.00021 0.00000 0.01747 0.01758 1.66381 A5 1.48513 -0.00068 0.00000 0.01365 0.01402 1.49915 A6 2.09538 0.00054 0.00000 0.01721 0.01711 2.11249 A7 2.08389 -0.00004 0.00000 -0.01949 -0.02026 2.06364 A8 1.73892 -0.00013 0.00000 0.03375 0.03409 1.77301 A9 1.43489 -0.00014 0.00000 -0.03264 -0.03234 1.40255 A10 2.16752 0.00133 0.00000 0.04782 0.04773 2.21525 A11 2.02454 -0.00061 0.00000 -0.00703 -0.00643 2.01811 A12 1.64296 -0.00005 0.00000 0.00203 0.00167 1.64463 A13 1.51704 0.00049 0.00000 -0.00216 -0.00164 1.51540 A14 2.09281 0.00026 0.00000 -0.00294 -0.00321 2.08959 A15 2.08934 -0.00043 0.00000 0.00443 0.00401 2.09336 A16 1.70410 0.00077 0.00000 -0.03165 -0.03128 1.67283 A17 1.41032 0.00074 0.00000 -0.00334 -0.00274 1.40759 A18 2.13145 -0.00106 0.00000 -0.02960 -0.03067 2.10079 A19 2.03198 0.00015 0.00000 0.01190 0.01194 2.04391 A20 2.07771 0.00048 0.00000 0.00883 0.00860 2.08631 A21 2.08320 -0.00012 0.00000 -0.00305 -0.00308 2.08012 A22 2.09635 -0.00033 0.00000 -0.00061 -0.00060 2.09575 A23 1.87025 0.00086 0.00000 0.01813 0.01790 1.88815 A24 1.66539 -0.00001 0.00000 0.00036 0.00093 1.66633 A25 2.21400 -0.00030 0.00000 -0.00827 -0.00920 2.20480 A26 1.34059 -0.00022 0.00000 0.03085 0.03031 1.37090 A27 2.09427 -0.00057 0.00000 -0.01665 -0.01763 2.07664 A28 2.29225 0.00011 0.00000 0.03055 0.03046 2.32271 A29 1.87762 0.00088 0.00000 -0.00345 -0.00362 1.87399 A30 1.50220 -0.00016 0.00000 -0.01265 -0.01239 1.48980 A31 1.87833 -0.00133 0.00000 -0.01543 -0.01564 1.86269 A32 1.68779 0.00067 0.00000 0.00327 0.00366 1.69145 A33 2.21794 -0.00019 0.00000 0.00745 0.00487 2.22282 A34 2.28703 -0.00094 0.00000 -0.01791 -0.01814 2.26889 A35 1.89346 -0.00085 0.00000 0.00371 0.00295 1.89641 A36 1.27455 0.00092 0.00000 -0.07046 -0.07081 1.20374 A37 2.08335 0.00086 0.00000 0.03313 0.03096 2.11431 A38 1.55729 0.00082 0.00000 0.01047 0.01105 1.56834 A39 1.94566 -0.00042 0.00000 -0.00160 -0.00114 1.94453 A40 1.85081 0.00038 0.00000 0.01023 0.01057 1.86139 A41 1.96267 -0.00019 0.00000 -0.00715 -0.00842 1.95425 A42 1.85029 0.00018 0.00000 -0.00717 -0.00738 1.84291 A43 1.95106 0.00038 0.00000 0.00917 0.00940 1.96046 A44 1.89625 -0.00032 0.00000 -0.00357 -0.00297 1.89327 A45 1.96828 -0.00013 0.00000 0.00448 0.00300 1.97128 A46 1.94666 0.00021 0.00000 0.00182 0.00228 1.94894 A47 1.84579 0.00005 0.00000 -0.01006 -0.00966 1.83613 A48 1.94943 -0.00007 0.00000 0.00441 0.00474 1.95418 A49 1.89270 -0.00012 0.00000 -0.00225 -0.00171 1.89099 A50 1.85336 0.00008 0.00000 0.00032 0.00008 1.85344 A51 1.86314 -0.00015 0.00000 0.00174 0.00147 1.86460 A52 2.28457 0.00029 0.00000 -0.00646 -0.00643 2.27814 A53 2.13529 -0.00013 0.00000 0.00431 0.00434 2.13963 A54 1.85849 0.00058 0.00000 0.00275 0.00254 1.86103 A55 2.29166 -0.00021 0.00000 0.00307 0.00312 2.29478 A56 2.13249 -0.00036 0.00000 -0.00637 -0.00636 2.12613 A57 1.92437 -0.00043 0.00000 0.00299 0.00214 1.92651 D1 -1.19163 0.00050 0.00000 -0.02268 -0.02278 -1.21441 D2 -1.59644 -0.00092 0.00000 -0.03651 -0.03635 -1.63279 D3 -2.95893 -0.00022 0.00000 -0.00289 -0.00319 -2.96212 D4 0.61658 0.00021 0.00000 0.02300 0.02262 0.63920 D5 1.69649 0.00051 0.00000 -0.00986 -0.00988 1.68661 D6 1.29168 -0.00091 0.00000 -0.02370 -0.02345 1.26823 D7 -0.07081 -0.00022 0.00000 0.00992 0.00971 -0.06111 D8 -2.77848 0.00022 0.00000 0.03582 0.03551 -2.74297 D9 -0.01373 -0.00030 0.00000 0.01923 0.01910 0.00537 D10 2.88560 -0.00019 0.00000 0.04290 0.04286 2.92846 D11 -2.90345 -0.00027 0.00000 0.00610 0.00592 -2.89752 D12 -0.00411 -0.00016 0.00000 0.02977 0.02968 0.02556 D13 1.06262 -0.00059 0.00000 0.00469 0.00493 1.06755 D14 2.98758 0.00054 0.00000 0.00504 0.00532 2.99290 D15 -1.04586 -0.00047 0.00000 0.01418 0.01416 -1.03170 D16 0.87910 0.00065 0.00000 0.01453 0.01456 0.89366 D17 -0.56827 0.00023 0.00000 -0.08520 -0.08517 -0.65344 D18 -2.77841 0.00026 0.00000 -0.09623 -0.09592 -2.87433 D19 1.49746 0.00004 0.00000 -0.09181 -0.09167 1.40579 D20 1.18694 -0.00011 0.00000 -0.04957 -0.05009 1.13684 D21 -1.02320 -0.00008 0.00000 -0.06060 -0.06085 -1.08405 D22 -3.03052 -0.00030 0.00000 -0.05618 -0.05660 -3.08712 D23 1.26974 0.00024 0.00000 -0.04553 -0.04564 1.22410 D24 -0.94040 0.00028 0.00000 -0.05656 -0.05639 -0.99680 D25 -2.94772 0.00005 0.00000 -0.05214 -0.05215 -2.99987 D26 2.99016 0.00038 0.00000 -0.06638 -0.06671 2.92345 D27 0.78002 0.00041 0.00000 -0.07741 -0.07746 0.70255 D28 -1.22730 0.00019 0.00000 -0.07299 -0.07322 -1.30052 D29 1.16069 0.00100 0.00000 -0.03973 -0.03931 1.12138 D30 -1.73678 0.00086 0.00000 -0.06325 -0.06295 -1.79973 D31 1.58645 -0.00088 0.00000 -0.04033 -0.04107 1.54538 D32 -1.31102 -0.00102 0.00000 -0.06385 -0.06470 -1.37572 D33 2.93998 0.00023 0.00000 -0.04499 -0.04465 2.89533 D34 0.04251 0.00009 0.00000 -0.06851 -0.06829 -0.02577 D35 -0.60603 0.00021 0.00000 -0.00485 -0.00454 -0.61058 D36 2.77968 0.00007 0.00000 -0.02837 -0.02818 2.75150 D37 -0.95706 0.00002 0.00000 0.01612 0.01572 -0.94134 D38 -2.90937 0.00101 0.00000 0.01476 0.01510 -2.89427 D39 1.15014 -0.00031 0.00000 0.01587 0.01525 1.16540 D40 -0.80216 0.00069 0.00000 0.01451 0.01463 -0.78753 D41 2.78928 -0.00013 0.00000 -0.05612 -0.05631 2.73297 D42 -1.48787 0.00010 0.00000 -0.05961 -0.05963 -1.54751 D43 0.58224 -0.00016 0.00000 -0.06147 -0.06133 0.52091 D44 1.05751 -0.00043 0.00000 -0.04053 -0.04039 1.01712 D45 3.06354 -0.00021 0.00000 -0.04402 -0.04371 3.01983 D46 -1.14954 -0.00046 0.00000 -0.04588 -0.04540 -1.19494 D47 0.92923 0.00036 0.00000 -0.03356 -0.03361 0.89563 D48 2.93526 0.00058 0.00000 -0.03704 -0.03693 2.89834 D49 -1.27781 0.00033 0.00000 -0.03890 -0.03862 -1.31643 D50 -0.74305 -0.00011 0.00000 -0.02062 -0.02059 -0.76364 D51 1.26298 0.00011 0.00000 -0.02411 -0.02391 1.23907 D52 -2.95010 -0.00014 0.00000 -0.02597 -0.02560 -2.97570 D53 -0.05767 0.00048 0.00000 -0.00494 -0.00463 -0.06230 D54 -1.84008 0.00011 0.00000 0.10809 0.10839 -1.73169 D55 -0.09574 0.00054 0.00000 -0.01451 -0.01397 -0.10971 D56 1.75068 0.00033 0.00000 -0.00623 -0.00590 1.74479 D57 1.77750 -0.00011 0.00000 0.05694 0.05667 1.83418 D58 -0.00490 -0.00048 0.00000 0.16997 0.16969 0.16478 D59 1.73944 -0.00005 0.00000 0.04737 0.04733 1.78677 D60 -2.69733 -0.00026 0.00000 0.05565 0.05541 -2.64192 D61 -0.07661 0.00049 0.00000 -0.01743 -0.01774 -0.09435 D62 -1.85902 0.00012 0.00000 0.09561 0.09527 -1.76375 D63 -0.11468 0.00055 0.00000 -0.02700 -0.02709 -0.14176 D64 1.73174 0.00034 0.00000 -0.01871 -0.01901 1.71273 D65 -1.83137 -0.00017 0.00000 -0.01105 -0.01120 -1.84257 D66 2.66941 -0.00054 0.00000 0.10199 0.10181 2.77122 D67 -1.86944 -0.00011 0.00000 -0.02062 -0.02055 -1.88998 D68 -0.02302 -0.00032 0.00000 -0.01234 -0.01247 -0.03549 D69 -1.83151 -0.00097 0.00000 -0.04549 -0.04555 -1.87706 D70 1.28890 -0.00078 0.00000 -0.06787 -0.06786 1.22104 D71 2.79951 0.00012 0.00000 -0.08680 -0.08652 2.71299 D72 -0.36327 0.00031 0.00000 -0.10917 -0.10883 -0.47210 D73 0.08716 0.00013 0.00000 -0.02669 -0.02683 0.06033 D74 -3.07562 0.00032 0.00000 -0.04906 -0.04913 -3.12475 D75 -2.22149 -0.00010 0.00000 -0.05399 -0.05412 -2.27561 D76 0.89892 0.00009 0.00000 -0.07636 -0.07643 0.82249 D77 1.89076 -0.00097 0.00000 0.03294 0.03282 1.92357 D78 -1.21493 -0.00139 0.00000 0.05097 0.05109 -1.16384 D79 -0.04903 0.00042 0.00000 0.04741 0.04756 -0.00147 D80 3.12847 0.00000 0.00000 0.06544 0.06583 -3.08888 D81 -2.78183 0.00089 0.00000 -0.04969 -0.05106 -2.83289 D82 0.39567 0.00047 0.00000 -0.03167 -0.03279 0.36289 D83 2.28025 -0.00049 0.00000 0.03358 0.03355 2.31380 D84 -0.82543 -0.00091 0.00000 0.05161 0.05182 -0.77361 D85 -0.01126 -0.00032 0.00000 0.09652 0.09648 0.08522 D86 2.19740 -0.00020 0.00000 0.10619 0.10595 2.30335 D87 -2.04933 -0.00022 0.00000 0.10773 0.10771 -1.94162 D88 -2.21540 0.00009 0.00000 0.09699 0.09721 -2.11819 D89 -0.00674 0.00021 0.00000 0.10666 0.10667 0.09994 D90 2.02971 0.00018 0.00000 0.10820 0.10844 2.13815 D91 2.03198 -0.00016 0.00000 0.10264 0.10265 2.13463 D92 -2.04255 -0.00004 0.00000 0.11231 0.11212 -1.93043 D93 -0.00610 -0.00007 0.00000 0.11385 0.11388 0.10778 D94 -0.12055 0.00022 0.00000 0.05803 0.05816 -0.06239 D95 3.04000 0.00005 0.00000 0.07821 0.07844 3.11844 D96 0.10652 -0.00035 0.00000 -0.06495 -0.06530 0.04122 D97 -3.06695 0.00003 0.00000 -0.08073 -0.08119 3.13505 Item Value Threshold Converged? Maximum Force 0.009118 0.000450 NO RMS Force 0.001133 0.000300 NO Maximum Displacement 0.176237 0.001800 NO RMS Displacement 0.035366 0.001200 NO Predicted change in Energy=-1.034863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041446 -0.170489 0.185870 2 6 0 -0.037526 0.022889 1.537103 3 6 0 2.408945 0.084324 0.340945 4 6 0 1.300178 -0.134407 -0.421907 5 1 0 -0.798513 -0.559928 -0.356672 6 1 0 1.402547 -0.476248 -1.433948 7 6 0 0.902482 -1.865984 2.066810 8 1 0 0.065244 -2.455370 1.717646 9 6 0 2.173731 -1.872072 1.548482 10 1 0 2.499223 -2.334715 0.661664 11 1 0 3.383360 -0.109682 -0.067623 12 1 0 -0.947914 -0.155798 2.066841 13 6 0 2.333615 1.013759 1.536540 14 1 0 3.105464 0.792361 2.256674 15 1 0 2.554417 2.010986 1.169575 16 6 0 0.910701 1.026406 2.177540 17 1 0 0.949866 0.909463 3.249513 18 1 0 0.462923 1.997015 1.995372 19 6 0 1.016669 -1.564829 3.521796 20 6 0 3.122103 -1.532436 2.622711 21 8 0 2.360765 -1.327447 3.779153 22 8 0 0.176749 -1.476297 4.362501 23 8 0 4.304152 -1.378328 2.612908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367284 0.000000 3 C 2.386216 2.723928 0.000000 4 C 1.398250 2.377376 1.363507 0.000000 5 H 1.073100 2.122537 3.345073 2.142388 0.000000 6 H 2.137731 3.339175 2.115969 1.073108 2.451977 7 C 2.674700 2.175326 3.008611 3.057815 3.236113 8 H 2.750925 2.486951 3.719985 3.389634 2.939655 9 C 3.049383 2.912158 2.311051 2.768575 3.766373 10 H 3.309218 3.572084 2.441877 2.730053 3.880971 11 H 3.352066 3.780897 1.074268 2.113238 4.215961 12 H 2.125347 1.068343 3.782178 3.353840 2.461515 13 C 2.912180 2.569851 1.516235 2.494352 3.983838 14 H 3.821455 3.314853 2.157886 3.360469 4.888691 15 H 3.470091 3.287214 2.102336 2.951041 4.492345 16 C 2.480910 1.521952 2.550556 2.873379 3.443849 17 H 3.373046 2.166403 3.357012 3.832977 4.268549 18 H 2.854823 2.087494 3.191005 3.329744 3.696117 19 C 3.744816 2.751577 3.843950 4.204674 4.398547 20 C 4.157349 3.685219 2.885995 3.813607 5.019335 21 O 4.430517 3.549928 3.717081 4.494118 5.260719 22 O 4.378092 3.205674 4.857072 5.094441 4.905248 23 O 5.051738 4.687316 3.300451 4.447618 5.960316 6 7 8 9 10 6 H 0.000000 7 C 3.799570 0.000000 8 H 3.954472 1.081785 0.000000 9 C 3.382002 1.372871 2.194214 0.000000 10 H 3.008021 2.178009 2.655920 1.051869 0.000000 11 H 2.434098 3.714183 4.438394 2.679742 2.502865 12 H 4.228815 2.519663 2.537018 3.599856 4.313346 13 C 3.451203 3.259179 4.148875 2.890281 3.464839 14 H 4.257932 3.457741 4.481210 2.910131 3.562329 15 H 3.780406 4.308691 5.142442 3.920030 4.375630 16 C 3.942426 2.894520 3.612349 3.223683 4.014775 17 H 4.905091 3.017306 3.801483 3.482570 4.429691 18 H 4.331299 3.888582 4.478729 4.253987 4.968821 19 C 5.088547 1.490207 2.225585 2.308064 3.312257 20 C 4.530882 2.312358 3.318937 1.472661 2.208469 21 O 5.368346 2.312733 3.285033 2.303800 3.279100 22 O 6.008452 2.439005 2.822459 3.473223 4.452748 23 O 5.060643 3.479568 4.464287 2.432176 2.824853 11 12 13 14 15 11 H 0.000000 12 H 4.828871 0.000000 13 C 2.222031 3.523849 0.000000 14 H 2.508638 4.167123 1.078593 0.000000 15 H 2.591339 4.215016 1.085301 1.723510 0.000000 16 C 3.527818 2.205517 1.560682 2.208625 2.164993 17 H 4.238390 2.476906 2.204522 2.376141 2.848523 18 H 4.150069 2.574911 2.162593 2.915904 2.248663 19 C 4.539010 2.821675 3.510656 3.394104 4.547974 20 C 3.054568 4.332340 2.878297 2.353495 3.871656 21 O 4.162492 3.905397 3.242113 2.714056 4.241761 22 O 5.637020 2.877263 4.340335 4.261301 5.292375 23 O 3.105249 5.420053 3.280803 2.505124 4.078264 16 17 18 19 20 16 C 0.000000 17 H 1.079044 0.000000 18 H 1.084330 1.729958 0.000000 19 C 2.921087 2.490125 3.914503 0.000000 20 C 3.411181 3.327818 4.463387 2.289598 0.000000 21 O 3.195070 2.697206 4.223236 1.388948 1.399648 22 O 3.402390 2.743775 4.212967 1.191674 3.421276 23 O 4.181843 4.109805 5.150664 3.415905 1.192093 21 22 23 21 O 0.000000 22 O 2.265475 0.000000 23 O 2.267041 4.483986 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215652 -0.881073 -0.600760 2 6 0 -1.210045 -1.402937 0.164666 3 6 0 -1.501726 1.302641 0.044013 4 6 0 -2.361488 0.508475 -0.655458 5 1 0 -2.731890 -1.496940 -1.311922 6 1 0 -3.008659 0.937918 -1.395937 7 6 0 0.402280 -0.713617 -1.122692 8 1 0 0.141728 -1.393460 -1.922807 9 6 0 0.354286 0.657509 -1.172530 10 1 0 -0.065424 1.254359 -1.930187 11 1 0 -1.458363 2.355271 -0.166088 12 1 0 -0.957675 -2.439617 0.110251 13 6 0 -0.972020 0.844119 1.388683 14 1 0 -0.040082 1.329932 1.631250 15 1 0 -1.681881 1.185425 2.135334 16 6 0 -0.870608 -0.710763 1.476922 17 1 0 0.085311 -1.031749 1.861008 18 1 0 -1.613948 -1.061683 2.184082 19 6 0 1.500565 -1.086664 -0.187104 20 6 0 1.367304 1.198174 -0.250463 21 8 0 2.002466 0.097788 0.336677 22 8 0 1.905514 -2.157397 0.144009 23 8 0 1.638708 2.317779 0.055982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2066065 0.9115635 0.6909732 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.3239710266 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.601400472 A.U. after 14 cycles Convg = 0.9698D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001217002 0.000671507 -0.006590405 2 6 0.002930312 0.001101565 0.005525067 3 6 0.002880595 -0.000589573 0.005655402 4 6 -0.006960264 0.000665845 -0.005708608 5 1 0.000382684 -0.000505750 -0.000271722 6 1 0.000196857 -0.002233193 0.000551439 7 6 -0.008016632 -0.007658889 -0.000357366 8 1 0.009822099 0.008232873 0.003643560 9 6 -0.001078760 0.006374675 -0.000079467 10 1 0.003184762 -0.008522569 -0.004028026 11 1 0.000344146 0.002619598 0.000724525 12 1 -0.004860460 0.000726989 0.000420374 13 6 0.000596342 0.001640577 0.000723090 14 1 -0.000483104 0.000156502 -0.000296669 15 1 -0.000938846 -0.000160679 -0.000874759 16 6 -0.000047188 0.000557753 0.000048599 17 1 0.001002766 -0.001308642 0.000277428 18 1 0.000330331 0.000364036 0.000269418 19 6 -0.001664648 -0.000139459 -0.000065645 20 6 -0.000132734 0.000659132 -0.000089230 21 8 0.000260585 0.001573512 -0.000098697 22 8 0.000802231 -0.001417683 -0.000199056 23 8 0.000231925 -0.002808126 0.000820748 ------------------------------------------------------------------- Cartesian Forces: Max 0.009822099 RMS 0.003214453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010795315 RMS 0.001386863 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04220 -0.00083 0.00220 0.00710 0.00853 Eigenvalues --- 0.01161 0.01311 0.01429 0.01505 0.01709 Eigenvalues --- 0.01768 0.02093 0.02533 0.02621 0.03186 Eigenvalues --- 0.03330 0.03607 0.03865 0.04055 0.04098 Eigenvalues --- 0.04741 0.04898 0.06363 0.06501 0.06729 Eigenvalues --- 0.07317 0.07583 0.07778 0.08897 0.09082 Eigenvalues --- 0.09902 0.12096 0.12292 0.12609 0.12960 Eigenvalues --- 0.14061 0.16428 0.19735 0.20194 0.22375 Eigenvalues --- 0.23823 0.24095 0.24298 0.25155 0.25924 Eigenvalues --- 0.26536 0.29244 0.29315 0.29778 0.30126 Eigenvalues --- 0.30538 0.30923 0.31528 0.32016 0.35336 Eigenvalues --- 0.35383 0.37404 0.39502 0.42807 0.46252 Eigenvalues --- 0.55919 0.85612 0.87043 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R5 R19 1 0.43776 0.41587 0.26835 0.23755 0.23453 R10 D66 D60 D81 D54 1 0.17356 0.15212 -0.14081 -0.12723 0.12533 RFO step: Lambda0=1.410670336D-04 Lambda=-3.51890731D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.848 Iteration 1 RMS(Cart)= 0.06705084 RMS(Int)= 0.00206938 Iteration 2 RMS(Cart)= 0.00251609 RMS(Int)= 0.00075595 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00075595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58379 0.00668 0.00000 0.01209 0.01257 2.59636 R2 2.64231 -0.00236 0.00000 0.00078 0.00163 2.64394 R3 2.02787 0.00002 0.00000 0.00014 0.00014 2.02801 R4 4.11077 0.00117 0.00000 0.06267 0.06142 4.17219 R5 4.69966 -0.00314 0.00000 -0.05516 -0.05428 4.64538 R6 2.01888 0.00323 0.00000 0.01213 0.01321 2.03209 R7 2.87607 0.00016 0.00000 -0.00649 -0.00630 2.86978 R8 2.57665 0.00653 0.00000 0.01315 0.01349 2.59014 R9 4.36725 0.00020 0.00000 0.04777 0.04615 4.41340 R10 4.61448 0.00295 0.00000 0.18787 0.18835 4.80283 R11 2.03007 -0.00021 0.00000 -0.00304 -0.00170 2.02837 R12 2.86527 0.00090 0.00000 0.00221 0.00183 2.86710 R13 2.02788 0.00021 0.00000 -0.00006 -0.00006 2.02782 R14 2.04428 -0.01080 0.00000 -0.04601 -0.04559 1.99869 R15 2.59435 0.00189 0.00000 -0.00098 -0.00151 2.59284 R16 4.76147 0.00195 0.00000 0.08674 0.08649 4.84796 R17 2.81608 -0.00058 0.00000 -0.00320 -0.00316 2.81293 R18 1.98775 0.00615 0.00000 0.02852 0.02920 2.01695 R19 5.06398 0.00049 0.00000 0.05964 0.05934 5.12332 R20 2.78293 0.00027 0.00000 0.00533 0.00531 2.78823 R21 2.03824 -0.00058 0.00000 -0.00339 -0.00339 2.03486 R22 2.05092 -0.00004 0.00000 -0.00084 -0.00084 2.05009 R23 2.94926 -0.00060 0.00000 -0.00359 -0.00384 2.94542 R24 2.03910 0.00045 0.00000 0.00372 0.00372 2.04282 R25 2.04909 0.00014 0.00000 0.00087 0.00087 2.04996 R26 2.62473 0.00041 0.00000 0.00304 0.00302 2.62775 R27 2.25194 -0.00081 0.00000 -0.00105 -0.00105 2.25089 R28 2.64495 0.00017 0.00000 0.00167 0.00163 2.64658 R29 2.25273 -0.00014 0.00000 -0.00135 -0.00135 2.25138 A1 2.06907 0.00004 0.00000 0.00358 0.00300 2.07208 A2 2.10107 0.00045 0.00000 0.00008 0.00027 2.10134 A3 2.08776 -0.00057 0.00000 -0.00729 -0.00715 2.08061 A4 1.66381 -0.00043 0.00000 -0.00582 -0.00669 1.65712 A5 1.49915 0.00004 0.00000 0.01879 0.01888 1.51804 A6 2.11249 -0.00120 0.00000 -0.01135 -0.01094 2.10156 A7 2.06364 0.00063 0.00000 -0.00237 -0.00237 2.06127 A8 1.77301 0.00053 0.00000 -0.00804 -0.00770 1.76531 A9 1.40255 0.00076 0.00000 -0.00827 -0.00734 1.39521 A10 2.21525 -0.00164 0.00000 -0.01596 -0.01701 2.19824 A11 2.01811 0.00070 0.00000 0.01354 0.01330 2.03141 A12 1.64463 0.00033 0.00000 -0.01528 -0.01629 1.62834 A13 1.51540 -0.00018 0.00000 -0.03918 -0.03911 1.47628 A14 2.08959 0.00071 0.00000 0.01064 0.01175 2.10135 A15 2.09336 0.00028 0.00000 0.01594 0.01562 2.10897 A16 1.67283 0.00021 0.00000 -0.00018 0.00029 1.67311 A17 1.40759 -0.00019 0.00000 0.04011 0.04127 1.44886 A18 2.10079 0.00135 0.00000 -0.00234 -0.00335 2.09744 A19 2.04391 -0.00127 0.00000 -0.02432 -0.02494 2.01897 A20 2.08631 -0.00145 0.00000 -0.00436 -0.00518 2.08113 A21 2.08012 0.00093 0.00000 0.00494 0.00503 2.08516 A22 2.09575 0.00043 0.00000 -0.00556 -0.00525 2.09050 A23 1.88815 -0.00039 0.00000 0.03127 0.02975 1.91789 A24 1.66633 0.00035 0.00000 0.01379 0.01386 1.68019 A25 2.20480 -0.00026 0.00000 -0.00591 -0.00460 2.20020 A26 1.37090 0.00008 0.00000 -0.06606 -0.06569 1.30521 A27 2.07664 -0.00028 0.00000 0.00672 0.00571 2.08235 A28 2.32271 0.00020 0.00000 0.02755 0.02433 2.34704 A29 1.87399 0.00023 0.00000 0.00542 0.00524 1.87923 A30 1.48980 0.00019 0.00000 0.04143 0.04146 1.53126 A31 1.86269 0.00002 0.00000 -0.03096 -0.03238 1.83031 A32 1.69145 0.00117 0.00000 0.00399 0.00424 1.69569 A33 2.22282 0.00036 0.00000 0.00063 0.00125 2.22407 A34 2.26889 0.00000 0.00000 -0.03285 -0.03630 2.23259 A35 1.89641 -0.00064 0.00000 -0.00368 -0.00412 1.89229 A36 1.20374 0.00079 0.00000 0.09659 0.09744 1.30118 A37 2.11431 -0.00023 0.00000 -0.01456 -0.01610 2.09822 A38 1.56834 0.00057 0.00000 -0.02696 -0.02601 1.54233 A39 1.94453 -0.00043 0.00000 -0.00255 -0.00208 1.94245 A40 1.86139 -0.00029 0.00000 -0.00055 -0.00017 1.86121 A41 1.95425 0.00086 0.00000 0.00606 0.00472 1.95897 A42 1.84291 0.00046 0.00000 0.00625 0.00601 1.84892 A43 1.96046 -0.00040 0.00000 -0.00643 -0.00643 1.95404 A44 1.89327 -0.00022 0.00000 -0.00249 -0.00165 1.89162 A45 1.97128 -0.00044 0.00000 -0.00364 -0.00487 1.96640 A46 1.94894 0.00036 0.00000 -0.00339 -0.00294 1.94601 A47 1.83613 0.00024 0.00000 0.00073 0.00103 1.83716 A48 1.95418 -0.00030 0.00000 0.00145 0.00142 1.95559 A49 1.89099 0.00001 0.00000 -0.00286 -0.00208 1.88892 A50 1.85344 0.00019 0.00000 0.00849 0.00828 1.86173 A51 1.86460 0.00001 0.00000 -0.00095 -0.00119 1.86342 A52 2.27814 0.00014 0.00000 0.00331 0.00342 2.28156 A53 2.13963 -0.00013 0.00000 -0.00195 -0.00188 2.13774 A54 1.86103 0.00022 0.00000 0.00066 0.00013 1.86116 A55 2.29478 0.00015 0.00000 0.00046 0.00042 2.29520 A56 2.12613 -0.00033 0.00000 0.00065 0.00059 2.12672 A57 1.92651 0.00016 0.00000 -0.00142 -0.00166 1.92485 D1 -1.21441 -0.00058 0.00000 0.01018 0.01034 -1.20407 D2 -1.63279 0.00165 0.00000 0.00461 0.00588 -1.62691 D3 -2.96212 0.00046 0.00000 -0.00007 0.00043 -2.96170 D4 0.63920 -0.00005 0.00000 -0.00318 -0.00307 0.63613 D5 1.68661 -0.00101 0.00000 -0.00782 -0.00813 1.67848 D6 1.26823 0.00122 0.00000 -0.01339 -0.01259 1.25564 D7 -0.06111 0.00002 0.00000 -0.01806 -0.01804 -0.07915 D8 -2.74297 -0.00049 0.00000 -0.02118 -0.02154 -2.76451 D9 0.00537 0.00024 0.00000 0.00979 0.00975 0.01512 D10 2.92846 -0.00019 0.00000 -0.01644 -0.01703 2.91143 D11 -2.89752 0.00052 0.00000 0.02661 0.02697 -2.87055 D12 0.02556 0.00010 0.00000 0.00039 0.00019 0.02576 D13 1.06755 0.00081 0.00000 -0.07568 -0.07662 0.99093 D14 2.99290 0.00111 0.00000 -0.05752 -0.05809 2.93481 D15 -1.03170 0.00016 0.00000 -0.06967 -0.07054 -1.10224 D16 0.89366 0.00045 0.00000 -0.05151 -0.05202 0.84164 D17 -0.65344 0.00015 0.00000 -0.04997 -0.05015 -0.70358 D18 -2.87433 0.00061 0.00000 -0.04613 -0.04567 -2.92000 D19 1.40579 0.00007 0.00000 -0.05492 -0.05460 1.35119 D20 1.13684 0.00017 0.00000 -0.06243 -0.06335 1.07349 D21 -1.08405 0.00063 0.00000 -0.05858 -0.05888 -1.14293 D22 -3.08712 0.00009 0.00000 -0.06737 -0.06781 3.12826 D23 1.22410 -0.00051 0.00000 -0.03713 -0.03810 1.18600 D24 -0.99680 -0.00005 0.00000 -0.03328 -0.03362 -1.03042 D25 -2.99987 -0.00058 0.00000 -0.04207 -0.04255 -3.04242 D26 2.92345 0.00016 0.00000 -0.04670 -0.04740 2.87605 D27 0.70255 0.00062 0.00000 -0.04286 -0.04292 0.65963 D28 -1.30052 0.00008 0.00000 -0.05165 -0.05185 -1.35237 D29 1.12138 0.00036 0.00000 0.03163 0.03125 1.15263 D30 -1.79973 0.00072 0.00000 0.05676 0.05681 -1.74292 D31 1.54538 0.00144 0.00000 0.01484 0.01337 1.55875 D32 -1.37572 0.00180 0.00000 0.03997 0.03893 -1.33679 D33 2.89533 0.00098 0.00000 0.03625 0.03565 2.93098 D34 -0.02577 0.00135 0.00000 0.06138 0.06121 0.03543 D35 -0.61058 -0.00014 0.00000 0.03825 0.03826 -0.57232 D36 2.75150 0.00023 0.00000 0.06339 0.06382 2.81532 D37 -0.94134 -0.00085 0.00000 -0.08716 -0.08714 -1.02848 D38 -2.89427 -0.00061 0.00000 -0.07691 -0.07631 -2.97058 D39 1.16540 -0.00048 0.00000 -0.07349 -0.07384 1.09155 D40 -0.78753 -0.00024 0.00000 -0.06324 -0.06302 -0.85054 D41 2.73297 0.00060 0.00000 -0.09122 -0.09186 2.64111 D42 -1.54751 0.00077 0.00000 -0.08540 -0.08588 -1.63338 D43 0.52091 0.00080 0.00000 -0.08538 -0.08535 0.43556 D44 1.01712 0.00003 0.00000 -0.07624 -0.07579 0.94133 D45 3.01983 0.00019 0.00000 -0.07042 -0.06981 2.95002 D46 -1.19494 0.00023 0.00000 -0.07040 -0.06928 -1.26422 D47 0.89563 -0.00038 0.00000 -0.04740 -0.04707 0.84855 D48 2.89834 -0.00021 0.00000 -0.04158 -0.04109 2.85725 D49 -1.31643 -0.00018 0.00000 -0.04156 -0.04056 -1.35699 D50 -0.76364 -0.00010 0.00000 -0.08240 -0.08234 -0.84599 D51 1.23907 0.00007 0.00000 -0.07659 -0.07636 1.16271 D52 -2.97570 0.00010 0.00000 -0.07656 -0.07583 -3.05153 D53 -0.06230 -0.00038 0.00000 0.08694 0.08700 0.02470 D54 -1.73169 -0.00104 0.00000 0.01657 0.01664 -1.71505 D55 -0.10971 0.00050 0.00000 0.13886 0.13733 0.02763 D56 1.74479 0.00069 0.00000 0.07700 0.07690 1.82169 D57 1.83418 -0.00007 0.00000 0.04239 0.04244 1.87662 D58 0.16478 -0.00072 0.00000 -0.02799 -0.02791 0.13687 D59 1.78677 0.00081 0.00000 0.09430 0.09278 1.87955 D60 -2.64192 0.00101 0.00000 0.03244 0.03234 -2.60958 D61 -0.09435 -0.00010 0.00000 0.13612 0.13720 0.04284 D62 -1.76375 -0.00075 0.00000 0.06575 0.06684 -1.69691 D63 -0.14176 0.00078 0.00000 0.18803 0.18753 0.04577 D64 1.71273 0.00098 0.00000 0.12618 0.12710 1.83983 D65 -1.84257 -0.00071 0.00000 0.05710 0.05710 -1.78547 D66 2.77122 -0.00136 0.00000 -0.01327 -0.01325 2.75797 D67 -1.88998 0.00017 0.00000 0.10901 0.10744 -1.78255 D68 -0.03549 0.00037 0.00000 0.04716 0.04700 0.01151 D69 -1.87706 0.00028 0.00000 -0.06039 -0.05956 -1.93662 D70 1.22104 0.00081 0.00000 -0.04962 -0.04907 1.17197 D71 2.71299 -0.00056 0.00000 -0.01165 -0.01123 2.70176 D72 -0.47210 -0.00003 0.00000 -0.00088 -0.00073 -0.47283 D73 0.06033 0.00003 0.00000 -0.02056 -0.02101 0.03932 D74 -3.12475 0.00057 0.00000 -0.00979 -0.01051 -3.13527 D75 -2.27561 -0.00029 0.00000 -0.06565 -0.06440 -2.34001 D76 0.82249 0.00024 0.00000 -0.05488 -0.05390 0.76859 D77 1.92357 -0.00031 0.00000 -0.09011 -0.09090 1.83267 D78 -1.16384 -0.00107 0.00000 -0.12878 -0.12924 -1.29308 D79 -0.00147 -0.00064 0.00000 -0.05718 -0.05649 -0.05795 D80 -3.08888 -0.00140 0.00000 -0.09585 -0.09482 3.09949 D81 -2.83289 0.00082 0.00000 -0.00450 -0.00508 -2.83797 D82 0.36289 0.00006 0.00000 -0.04316 -0.04341 0.31947 D83 2.31380 -0.00058 0.00000 -0.10674 -0.10841 2.20539 D84 -0.77361 -0.00134 0.00000 -0.14541 -0.14674 -0.92035 D85 0.08522 -0.00039 0.00000 0.08798 0.08794 0.17316 D86 2.30335 -0.00050 0.00000 0.08156 0.08112 2.38447 D87 -1.94162 -0.00043 0.00000 0.09100 0.09078 -1.85084 D88 -2.11819 -0.00018 0.00000 0.09168 0.09209 -2.02610 D89 0.09994 -0.00030 0.00000 0.08526 0.08527 0.18521 D90 2.13815 -0.00022 0.00000 0.09470 0.09493 2.23308 D91 2.13463 -0.00038 0.00000 0.08929 0.08946 2.22409 D92 -1.93043 -0.00049 0.00000 0.08287 0.08264 -1.84779 D93 0.10778 -0.00042 0.00000 0.09231 0.09230 0.20008 D94 -0.06239 -0.00045 0.00000 -0.01586 -0.01509 -0.07747 D95 3.11844 -0.00094 0.00000 -0.02574 -0.02468 3.09376 D96 0.04122 0.00066 0.00000 0.04399 0.04312 0.08435 D97 3.13505 0.00135 0.00000 0.07807 0.07692 -3.07122 Item Value Threshold Converged? Maximum Force 0.010795 0.000450 NO RMS Force 0.001387 0.000300 NO Maximum Displacement 0.409749 0.001800 NO RMS Displacement 0.067022 0.001200 NO Predicted change in Energy=-2.123045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036231 -0.175121 0.163193 2 6 0 -0.075699 0.036363 1.516132 3 6 0 2.398556 0.120064 0.367985 4 6 0 1.305594 -0.122213 -0.422839 5 1 0 -0.777761 -0.605089 -0.388396 6 1 0 1.441576 -0.489580 -1.421859 7 6 0 0.927678 -1.845724 2.086640 8 1 0 0.082834 -2.402638 1.778855 9 6 0 2.177915 -1.897339 1.523766 10 1 0 2.467147 -2.406843 0.631617 11 1 0 3.390116 -0.024479 -0.016772 12 1 0 -1.004013 -0.158743 2.022602 13 6 0 2.291360 1.011752 1.590814 14 1 0 3.008062 0.730757 2.343727 15 1 0 2.570096 2.010637 1.272298 16 6 0 0.840414 1.063603 2.157786 17 1 0 0.823321 0.990875 3.236216 18 1 0 0.411202 2.027015 1.904041 19 6 0 1.094262 -1.510811 3.527412 20 6 0 3.174457 -1.616809 2.575059 21 8 0 2.455825 -1.326747 3.741616 22 8 0 0.286109 -1.370598 4.391120 23 8 0 4.365345 -1.595158 2.548483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373935 0.000000 3 C 2.389488 2.728953 0.000000 4 C 1.399113 2.385943 1.370644 0.000000 5 H 1.073175 2.128750 3.344689 2.138860 0.000000 6 H 2.141558 3.348213 2.119202 1.073075 2.450887 7 C 2.699119 2.207827 2.996928 3.067703 3.251692 8 H 2.752157 2.458228 3.703667 3.397491 2.944280 9 C 3.066595 2.969518 2.335472 2.775120 3.749972 10 H 3.333070 3.635614 2.541548 2.771393 3.849178 11 H 3.362087 3.790167 1.073370 2.125953 4.224501 12 H 2.130676 1.075335 3.793806 3.363897 2.462382 13 C 2.921024 2.561236 1.517204 2.512451 3.993864 14 H 3.795673 3.267520 2.155923 3.358548 4.856072 15 H 3.525355 3.310203 2.102729 3.003582 4.561586 16 C 2.481844 1.518620 2.553715 2.877877 3.447617 17 H 3.379724 2.162874 3.386211 3.854898 4.271812 18 H 2.832060 2.085723 3.153650 3.291427 3.687393 19 C 3.771137 2.794246 3.787204 4.192535 4.433775 20 C 4.212366 3.797081 2.913749 3.835866 5.042388 21 O 4.470547 3.635858 3.671230 4.485156 5.294702 22 O 4.400793 3.221181 4.782272 5.076615 4.955966 23 O 5.142698 4.842570 3.400709 4.512250 6.004751 6 7 8 9 10 6 H 0.000000 7 C 3.796418 0.000000 8 H 3.968696 1.057661 0.000000 9 C 3.346743 1.372073 2.170199 0.000000 10 H 2.990728 2.191327 2.645963 1.067324 0.000000 11 H 2.446916 3.715491 4.451745 2.711142 2.635894 12 H 4.237296 2.565431 2.505138 3.660084 4.363227 13 C 3.471647 3.204784 4.070750 2.912074 3.554961 14 H 4.257082 3.321498 4.323680 2.875477 3.615031 15 H 3.844883 4.269919 5.091176 3.935647 4.464885 16 C 3.948118 2.911505 3.568241 3.310297 4.125463 17 H 4.926627 3.062468 3.766717 3.620661 4.585912 18 H 4.296107 3.911291 4.443571 4.320467 5.050255 19 C 5.065454 1.488536 2.208120 2.310477 3.327659 20 C 4.499875 2.310621 3.287796 1.475470 2.213913 21 O 5.328323 2.311604 3.262063 2.306874 3.292238 22 O 5.991830 2.438849 2.816089 3.475357 4.468176 23 O 5.053152 3.477590 4.425409 2.434380 2.817155 11 12 13 14 15 11 H 0.000000 12 H 4.846178 0.000000 13 C 2.205758 3.523632 0.000000 14 H 2.507648 4.122024 1.076800 0.000000 15 H 2.544765 4.247755 1.084858 1.725650 0.000000 16 C 3.523294 2.216826 1.558650 2.200922 2.161657 17 H 4.266299 2.476617 2.205203 2.374298 2.819240 18 H 4.095373 2.606612 2.159599 2.935523 2.249487 19 C 4.476758 2.914670 3.398055 3.176219 4.434436 20 C 3.049527 4.459908 2.942436 2.364798 3.901385 21 O 4.085863 4.036052 3.181442 2.548015 4.153158 22 O 5.556655 2.956837 4.187880 4.002067 5.135796 23 O 3.162062 5.582996 3.466197 2.700745 4.225319 16 17 18 19 20 16 C 0.000000 17 H 1.081015 0.000000 18 H 1.084791 1.737273 0.000000 19 C 2.927101 2.533109 3.951976 0.000000 20 C 3.578615 3.572812 4.622045 2.290289 0.000000 21 O 3.291176 2.879560 4.336459 1.390545 1.400508 22 O 3.349682 2.683087 4.212479 1.191119 3.420710 23 O 4.432470 4.439198 5.400990 3.415464 1.191381 21 22 23 21 O 0.000000 22 O 2.265269 0.000000 23 O 2.267571 4.481730 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.315769 0.561307 -0.710868 2 6 0 1.415580 1.300152 0.018150 3 6 0 1.341179 -1.421815 0.198559 4 6 0 2.280107 -0.833588 -0.608330 5 1 0 2.865117 1.013516 -1.514253 6 1 0 2.820776 -1.429147 -1.318596 7 6 0 -0.346116 0.657523 -1.147163 8 1 0 -0.034662 1.249992 -1.966079 9 6 0 -0.442624 -0.711054 -1.130837 10 1 0 -0.115867 -1.393441 -1.883670 11 1 0 1.166647 -2.479640 0.146914 12 1 0 1.305492 2.354768 -0.160762 13 6 0 0.869607 -0.738924 1.468672 14 1 0 -0.140865 -1.020432 1.711978 15 1 0 1.487436 -1.120841 2.274491 16 6 0 1.044536 0.808622 1.406289 17 1 0 0.180738 1.330568 1.793611 18 1 0 1.882393 1.081160 2.039132 19 6 0 -1.367585 1.193793 -0.206547 20 6 0 -1.525655 -1.091033 -0.203653 21 8 0 -1.997055 0.096275 0.370373 22 8 0 -1.640662 2.315344 0.087247 23 8 0 -1.978033 -2.153670 0.088830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2037569 0.8944347 0.6828184 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.1923338393 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.602503565 A.U. after 17 cycles Convg = 0.5368D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042187 -0.001209061 0.003462930 2 6 -0.001889406 0.000478668 -0.004400944 3 6 -0.002452540 -0.000750354 -0.000040086 4 6 0.004365811 0.001603740 0.001700439 5 1 -0.000274659 0.000202326 0.000134989 6 1 -0.000247925 -0.000244780 0.000081027 7 6 0.005599951 -0.002097514 0.003137209 8 1 -0.004702093 -0.001479675 -0.001767023 9 6 -0.000448014 0.001196615 -0.004513902 10 1 -0.001480014 0.000082687 0.004160697 11 1 -0.000028017 -0.000315116 -0.001021687 12 1 0.000573951 0.001239037 -0.001087927 13 6 -0.001060214 0.000574965 -0.000484545 14 1 0.000410831 0.000519395 0.000912758 15 1 -0.000387155 0.000077054 -0.000464680 16 6 0.000055669 0.000336977 0.000744605 17 1 0.000893497 -0.000966403 -0.000898999 18 1 0.000143445 0.000356512 0.001138030 19 6 0.000840925 0.000238685 -0.000668308 20 6 0.000555541 0.000267422 0.000344289 21 8 0.000242046 0.001080511 -0.000638919 22 8 -0.000315229 -0.000879145 0.000285364 23 8 -0.000438588 -0.000312545 -0.000115315 ------------------------------------------------------------------- Cartesian Forces: Max 0.005599951 RMS 0.001699565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004047072 RMS 0.000669071 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04258 0.00046 0.00204 0.00693 0.00893 Eigenvalues --- 0.01156 0.01301 0.01463 0.01505 0.01706 Eigenvalues --- 0.01775 0.02096 0.02543 0.02654 0.03191 Eigenvalues --- 0.03335 0.03628 0.03870 0.04056 0.04100 Eigenvalues --- 0.04744 0.04925 0.06431 0.06548 0.06784 Eigenvalues --- 0.07307 0.07589 0.07779 0.08885 0.09073 Eigenvalues --- 0.09993 0.11998 0.12231 0.12603 0.12971 Eigenvalues --- 0.14049 0.16443 0.19659 0.20205 0.22367 Eigenvalues --- 0.23835 0.24087 0.24293 0.25086 0.25936 Eigenvalues --- 0.26543 0.29241 0.29313 0.29785 0.30234 Eigenvalues --- 0.30576 0.30927 0.31801 0.32104 0.35338 Eigenvalues --- 0.35386 0.37414 0.39634 0.42796 0.46306 Eigenvalues --- 0.55903 0.85613 0.87048 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R5 1 0.44126 0.41282 0.27451 0.23572 0.23502 R10 D66 D60 D81 D54 1 0.18297 0.15026 -0.13838 -0.12712 0.12590 RFO step: Lambda0=6.400242609D-05 Lambda=-1.63331531D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03103588 RMS(Int)= 0.00080774 Iteration 2 RMS(Cart)= 0.00080403 RMS(Int)= 0.00036423 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00036423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59636 -0.00340 0.00000 -0.00836 -0.00857 2.58779 R2 2.64394 0.00104 0.00000 -0.00382 -0.00424 2.63970 R3 2.02801 0.00006 0.00000 -0.00007 -0.00007 2.02793 R4 4.17219 0.00055 0.00000 0.07682 0.07706 4.24925 R5 4.64538 0.00129 0.00000 0.04397 0.04356 4.68894 R6 2.03209 -0.00134 0.00000 -0.00543 -0.00537 2.02672 R7 2.86978 0.00090 0.00000 0.00065 0.00073 2.87050 R8 2.59014 -0.00357 0.00000 -0.00094 -0.00113 2.58901 R9 4.41340 -0.00030 0.00000 -0.13023 -0.13018 4.28322 R10 4.80283 -0.00015 0.00000 -0.03627 -0.03656 4.76627 R11 2.02837 0.00052 0.00000 0.00101 0.00097 2.02935 R12 2.86710 0.00021 0.00000 0.00347 0.00359 2.87069 R13 2.02782 -0.00002 0.00000 0.00023 0.00023 2.02805 R14 1.99869 0.00405 0.00000 0.01335 0.01367 2.01236 R15 2.59284 -0.00122 0.00000 0.00266 0.00293 2.59577 R16 4.84796 0.00056 0.00000 0.10844 0.10853 4.95649 R17 2.81293 -0.00032 0.00000 -0.01016 -0.01017 2.80276 R18 2.01695 -0.00357 0.00000 -0.00944 -0.00904 2.00791 R19 5.12332 -0.00019 0.00000 -0.11699 -0.11687 5.00644 R20 2.78823 -0.00001 0.00000 0.00922 0.00930 2.79753 R21 2.03486 0.00078 0.00000 0.00174 0.00174 2.03660 R22 2.05009 0.00011 0.00000 -0.00054 -0.00054 2.04955 R23 2.94542 -0.00078 0.00000 -0.00117 -0.00092 2.94450 R24 2.04282 -0.00085 0.00000 -0.00343 -0.00343 2.03939 R25 2.04996 -0.00001 0.00000 -0.00008 -0.00008 2.04988 R26 2.62775 0.00016 0.00000 0.00900 0.00889 2.63664 R27 2.25089 0.00032 0.00000 0.00014 0.00014 2.25102 R28 2.64658 -0.00053 0.00000 -0.00745 -0.00751 2.63907 R29 2.25138 -0.00044 0.00000 -0.00077 -0.00077 2.25061 A1 2.07208 -0.00006 0.00000 0.00276 0.00264 2.07471 A2 2.10134 -0.00027 0.00000 -0.00258 -0.00255 2.09879 A3 2.08061 0.00038 0.00000 0.00257 0.00258 2.08319 A4 1.65712 -0.00017 0.00000 -0.00317 -0.00288 1.65424 A5 1.51804 -0.00019 0.00000 0.00654 0.00688 1.52492 A6 2.10156 0.00023 0.00000 -0.00460 -0.00517 2.09638 A7 2.06127 -0.00009 0.00000 0.01450 0.01420 2.07547 A8 1.76531 -0.00029 0.00000 -0.03449 -0.03460 1.73071 A9 1.39521 -0.00023 0.00000 0.01565 0.01548 1.41069 A10 2.19824 0.00048 0.00000 -0.03866 -0.03890 2.15934 A11 2.03141 -0.00011 0.00000 -0.00407 -0.00325 2.02816 A12 1.62834 -0.00027 0.00000 0.00860 0.00882 1.63716 A13 1.47628 -0.00012 0.00000 -0.00226 -0.00148 1.47480 A14 2.10135 -0.00094 0.00000 -0.00931 -0.01002 2.09133 A15 2.10897 0.00009 0.00000 -0.01433 -0.01501 2.09397 A16 1.67311 0.00042 0.00000 0.04031 0.04031 1.71342 A17 1.44886 0.00017 0.00000 0.00554 0.00514 1.45400 A18 2.09744 -0.00033 0.00000 0.04495 0.04430 2.14174 A19 2.01897 0.00084 0.00000 0.00609 0.00600 2.02497 A20 2.08113 0.00057 0.00000 -0.00200 -0.00211 2.07902 A21 2.08516 -0.00059 0.00000 -0.00295 -0.00292 2.08223 A22 2.09050 0.00000 0.00000 0.00267 0.00269 2.09319 A23 1.91789 0.00004 0.00000 -0.03364 -0.03402 1.88388 A24 1.68019 0.00008 0.00000 0.02349 0.02404 1.70422 A25 2.20020 0.00032 0.00000 0.00660 0.00613 2.20633 A26 1.30521 -0.00038 0.00000 -0.01616 -0.01649 1.28872 A27 2.08235 0.00014 0.00000 0.00750 0.00725 2.08960 A28 2.34704 -0.00034 0.00000 -0.04696 -0.04740 2.29964 A29 1.87923 -0.00021 0.00000 0.00263 0.00275 1.88198 A30 1.53126 0.00035 0.00000 0.03787 0.03820 1.56946 A31 1.83031 -0.00005 0.00000 0.03432 0.03397 1.86427 A32 1.69569 -0.00051 0.00000 -0.01724 -0.01688 1.67881 A33 2.22407 -0.00052 0.00000 -0.01535 -0.01661 2.20746 A34 2.23259 0.00009 0.00000 0.04411 0.04387 2.27646 A35 1.89229 0.00044 0.00000 -0.00378 -0.00420 1.88809 A36 1.30118 0.00049 0.00000 0.04342 0.04312 1.34430 A37 2.09822 -0.00008 0.00000 -0.00823 -0.00938 2.08884 A38 1.54233 -0.00027 0.00000 -0.02694 -0.02662 1.51571 A39 1.94245 0.00037 0.00000 0.00291 0.00329 1.94574 A40 1.86121 0.00021 0.00000 -0.00417 -0.00384 1.85738 A41 1.95897 -0.00046 0.00000 0.00454 0.00335 1.96232 A42 1.84892 -0.00007 0.00000 0.00487 0.00469 1.85361 A43 1.95404 -0.00005 0.00000 -0.01226 -0.01192 1.94212 A44 1.89162 0.00003 0.00000 0.00464 0.00505 1.89667 A45 1.96640 0.00017 0.00000 0.00061 -0.00070 1.96571 A46 1.94601 0.00012 0.00000 -0.00397 -0.00355 1.94245 A47 1.83716 0.00018 0.00000 0.01016 0.01046 1.84762 A48 1.95559 -0.00028 0.00000 -0.00818 -0.00782 1.94778 A49 1.88892 -0.00021 0.00000 0.00433 0.00469 1.89360 A50 1.86173 0.00002 0.00000 -0.00150 -0.00169 1.86004 A51 1.86342 0.00018 0.00000 0.00027 0.00018 1.86359 A52 2.28156 -0.00034 0.00000 0.00475 0.00474 2.28630 A53 2.13774 0.00016 0.00000 -0.00458 -0.00458 2.13316 A54 1.86116 -0.00016 0.00000 -0.00052 -0.00045 1.86071 A55 2.29520 -0.00014 0.00000 -0.00572 -0.00576 2.28944 A56 2.12672 0.00030 0.00000 0.00624 0.00620 2.13292 A57 1.92485 -0.00028 0.00000 -0.00112 -0.00126 1.92359 D1 -1.20407 0.00014 0.00000 0.02086 0.02100 -1.18307 D2 -1.62691 -0.00073 0.00000 0.01900 0.01918 -1.60774 D3 -2.96170 -0.00030 0.00000 -0.00433 -0.00412 -2.96582 D4 0.63613 -0.00032 0.00000 -0.01748 -0.01761 0.61852 D5 1.67848 0.00043 0.00000 0.03322 0.03327 1.71175 D6 1.25564 -0.00045 0.00000 0.03136 0.03145 1.28709 D7 -0.07915 -0.00002 0.00000 0.00803 0.00816 -0.07099 D8 -2.76451 -0.00003 0.00000 -0.00512 -0.00533 -2.76984 D9 0.01512 -0.00001 0.00000 0.00681 0.00682 0.02194 D10 2.91143 -0.00008 0.00000 -0.00321 -0.00324 2.90819 D11 -2.87055 -0.00020 0.00000 -0.00463 -0.00457 -2.87512 D12 0.02576 -0.00026 0.00000 -0.01464 -0.01463 0.01112 D13 0.99093 -0.00047 0.00000 -0.03340 -0.03284 0.95809 D14 2.93481 -0.00065 0.00000 -0.02913 -0.02888 2.90593 D15 -1.10224 -0.00026 0.00000 -0.04027 -0.03981 -1.14205 D16 0.84164 -0.00044 0.00000 -0.03599 -0.03585 0.80578 D17 -0.70358 0.00043 0.00000 0.06303 0.06310 -0.64048 D18 -2.92000 0.00058 0.00000 0.07685 0.07705 -2.84294 D19 1.35119 0.00039 0.00000 0.07483 0.07490 1.42608 D20 1.07349 0.00003 0.00000 0.04361 0.04346 1.11695 D21 -1.14293 0.00017 0.00000 0.05742 0.05741 -1.08552 D22 3.12826 -0.00002 0.00000 0.05540 0.05525 -3.09968 D23 1.18600 0.00046 0.00000 0.05530 0.05500 1.24099 D24 -1.03042 0.00060 0.00000 0.06911 0.06895 -0.96147 D25 -3.04242 0.00041 0.00000 0.06709 0.06679 -2.97563 D26 2.87605 0.00033 0.00000 0.05080 0.05087 2.92692 D27 0.65963 0.00047 0.00000 0.06462 0.06482 0.72445 D28 -1.35237 0.00028 0.00000 0.06260 0.06266 -1.28971 D29 1.15263 0.00026 0.00000 0.01521 0.01515 1.16778 D30 -1.74292 0.00040 0.00000 0.02606 0.02609 -1.71683 D31 1.55875 -0.00054 0.00000 0.01320 0.01282 1.57158 D32 -1.33679 -0.00039 0.00000 0.02405 0.02376 -1.31304 D33 2.93098 -0.00021 0.00000 0.02034 0.02009 2.95106 D34 0.03543 -0.00006 0.00000 0.03120 0.03102 0.06645 D35 -0.57232 -0.00009 0.00000 -0.03524 -0.03490 -0.60721 D36 2.81532 0.00006 0.00000 -0.02439 -0.02396 2.79136 D37 -1.02848 -0.00007 0.00000 -0.02873 -0.02971 -1.05819 D38 -2.97058 -0.00035 0.00000 -0.02714 -0.02733 -2.99791 D39 1.09155 0.00004 0.00000 -0.03667 -0.03746 1.05409 D40 -0.85054 -0.00025 0.00000 -0.03507 -0.03508 -0.88563 D41 2.64111 -0.00013 0.00000 0.06639 0.06615 2.70725 D42 -1.63338 0.00009 0.00000 0.07130 0.07121 -1.56217 D43 0.43556 0.00000 0.00000 0.07688 0.07683 0.51240 D44 0.94133 -0.00009 0.00000 0.03404 0.03427 0.97560 D45 2.95002 0.00013 0.00000 0.03895 0.03934 2.98936 D46 -1.26422 0.00004 0.00000 0.04454 0.04496 -1.21926 D47 0.84855 0.00021 0.00000 0.04657 0.04662 0.89517 D48 2.85725 0.00043 0.00000 0.05148 0.05168 2.90893 D49 -1.35699 0.00034 0.00000 0.05706 0.05730 -1.29969 D50 -0.84599 -0.00036 0.00000 0.01049 0.01022 -0.83577 D51 1.16271 -0.00014 0.00000 0.01540 0.01528 1.17799 D52 -3.05153 -0.00023 0.00000 0.02099 0.02090 -3.03063 D53 0.02470 0.00041 0.00000 0.03330 0.03357 0.05827 D54 -1.71505 -0.00044 0.00000 -0.04985 -0.04922 -1.76427 D55 0.02763 -0.00007 0.00000 0.04400 0.04509 0.07271 D56 1.82169 -0.00002 0.00000 0.02666 0.02692 1.84860 D57 1.87662 -0.00012 0.00000 -0.01568 -0.01582 1.86080 D58 0.13687 -0.00097 0.00000 -0.09883 -0.09861 0.03826 D59 1.87955 -0.00061 0.00000 -0.00497 -0.00430 1.87524 D60 -2.60958 -0.00055 0.00000 -0.02232 -0.02247 -2.63205 D61 0.04284 0.00050 0.00000 0.05213 0.05101 0.09385 D62 -1.69691 -0.00035 0.00000 -0.03102 -0.03179 -1.72869 D63 0.04577 0.00002 0.00000 0.06284 0.06253 0.10829 D64 1.83983 0.00007 0.00000 0.04550 0.04435 1.88418 D65 -1.78547 0.00039 0.00000 0.01930 0.01923 -1.76624 D66 2.75797 -0.00046 0.00000 -0.06385 -0.06357 2.69440 D67 -1.78255 -0.00009 0.00000 0.03000 0.03075 -1.75180 D68 0.01151 -0.00004 0.00000 0.01266 0.01257 0.02409 D69 -1.93662 0.00018 0.00000 0.03114 0.03127 -1.90535 D70 1.17197 0.00011 0.00000 0.04650 0.04663 1.21861 D71 2.70176 0.00075 0.00000 0.03673 0.03671 2.73847 D72 -0.47283 0.00068 0.00000 0.05208 0.05207 -0.42076 D73 0.03932 0.00020 0.00000 0.00472 0.00471 0.04403 D74 -3.13527 0.00013 0.00000 0.02007 0.02007 -3.11520 D75 -2.34001 0.00048 0.00000 0.03905 0.03899 -2.30101 D76 0.76859 0.00041 0.00000 0.05441 0.05435 0.82294 D77 1.83267 -0.00029 0.00000 0.00365 0.00335 1.83602 D78 -1.29308 -0.00031 0.00000 0.00371 0.00343 -1.28965 D79 -0.05795 -0.00014 0.00000 -0.02579 -0.02574 -0.08369 D80 3.09949 -0.00017 0.00000 -0.02573 -0.02566 3.07383 D81 -2.83797 0.00037 0.00000 0.04622 0.04636 -2.79160 D82 0.31947 0.00035 0.00000 0.04629 0.04644 0.36592 D83 2.20539 -0.00006 0.00000 0.00995 0.00993 2.21533 D84 -0.92035 -0.00008 0.00000 0.01002 0.01001 -0.91034 D85 0.17316 -0.00031 0.00000 -0.08717 -0.08723 0.08593 D86 2.38447 -0.00024 0.00000 -0.09878 -0.09894 2.28553 D87 -1.85084 -0.00050 0.00000 -0.10266 -0.10263 -1.95347 D88 -2.02610 -0.00041 0.00000 -0.08489 -0.08479 -2.11089 D89 0.18521 -0.00033 0.00000 -0.09651 -0.09650 0.08871 D90 2.23308 -0.00060 0.00000 -0.10038 -0.10019 2.13290 D91 2.22409 -0.00031 0.00000 -0.08668 -0.08676 2.13733 D92 -1.84779 -0.00023 0.00000 -0.09830 -0.09847 -1.94626 D93 0.20008 -0.00050 0.00000 -0.10217 -0.10215 0.09793 D94 -0.07747 -0.00029 0.00000 -0.02164 -0.02166 -0.09913 D95 3.09376 -0.00022 0.00000 -0.03565 -0.03557 3.05819 D96 0.08435 0.00024 0.00000 0.02904 0.02899 0.11334 D97 -3.07122 0.00026 0.00000 0.02886 0.02880 -3.04242 Item Value Threshold Converged? Maximum Force 0.004047 0.000450 NO RMS Force 0.000669 0.000300 NO Maximum Displacement 0.125840 0.001800 NO RMS Displacement 0.031025 0.001200 NO Predicted change in Energy=-1.029561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047423 -0.163994 0.144282 2 6 0 -0.093099 0.060389 1.487846 3 6 0 2.406014 0.083938 0.401991 4 6 0 1.327826 -0.138463 -0.413527 5 1 0 -0.765607 -0.574514 -0.423235 6 1 0 1.476396 -0.520577 -1.405327 7 6 0 0.924017 -1.848039 2.103965 8 1 0 0.063740 -2.396359 1.798565 9 6 0 2.162749 -1.877726 1.511087 10 1 0 2.434515 -2.426579 0.642819 11 1 0 3.400437 -0.066604 0.025580 12 1 0 -1.037320 -0.112059 1.966332 13 6 0 2.278095 1.021287 1.590556 14 1 0 2.998474 0.787141 2.357182 15 1 0 2.532259 2.011633 1.228727 16 6 0 0.830775 1.056917 2.166640 17 1 0 0.826422 0.928481 3.238160 18 1 0 0.406388 2.035773 1.970633 19 6 0 1.114271 -1.516470 3.537010 20 6 0 3.179256 -1.600263 2.550933 21 8 0 2.480556 -1.303544 3.723147 22 8 0 0.327929 -1.409095 4.425306 23 8 0 4.369112 -1.588099 2.500825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369401 0.000000 3 C 2.385548 2.724923 0.000000 4 C 1.396867 2.381972 1.370044 0.000000 5 H 1.073136 2.123111 3.342714 2.138387 0.000000 6 H 2.137850 3.342347 2.120383 1.073196 2.448263 7 C 2.728512 2.248605 2.970786 3.069768 3.295972 8 H 2.778556 2.481281 3.686264 3.404315 2.990541 9 C 3.046250 2.974169 2.266583 2.725119 3.743693 10 H 3.326566 3.645259 2.522203 2.752472 3.848038 11 H 3.356528 3.789346 1.073883 2.119834 4.220822 12 H 2.121139 1.072492 3.787100 3.355346 2.449025 13 C 2.910756 2.560555 1.519103 2.502875 3.983223 14 H 3.809237 3.292679 2.160620 3.365210 4.873719 15 H 3.476174 3.281311 2.101294 2.961515 4.504782 16 C 2.488815 1.519005 2.557744 2.886739 3.452168 17 H 3.372302 2.159329 3.354433 3.837264 4.266072 18 H 2.881560 2.093971 3.204497 3.355678 3.730654 19 C 3.804992 2.853647 3.749434 4.189422 4.483834 20 C 4.202763 3.820501 2.837673 3.788492 5.045769 21 O 4.475152 3.671591 3.600103 4.449525 5.316158 22 O 4.467228 3.311392 4.768087 5.101824 5.039911 23 O 5.124292 4.863637 3.324841 4.454695 5.995234 6 7 8 9 10 6 H 0.000000 7 C 3.792414 0.000000 8 H 3.972289 1.064894 0.000000 9 C 3.289134 1.373624 2.181160 0.000000 10 H 2.957319 2.179739 2.637657 1.062538 0.000000 11 H 2.440393 3.691321 4.439007 2.649296 2.623637 12 H 4.225368 2.622863 2.541359 3.683106 4.377480 13 C 3.463435 3.214055 4.077615 2.902396 3.579170 14 H 4.264190 3.363282 4.365706 2.918190 3.685796 15 H 3.803311 4.271949 5.084161 3.917063 4.477786 16 C 3.957810 2.907128 3.556535 3.288774 4.126592 17 H 4.907566 3.000831 3.702524 3.555749 4.536319 18 H 4.367716 3.920422 4.448686 4.314100 5.078285 19 C 5.054664 1.483157 2.213597 2.309584 3.308729 20 C 4.440432 2.312419 3.302464 1.480389 2.208696 21 O 5.284185 2.311069 3.277081 2.307357 3.278986 22 O 6.008720 2.436518 2.818556 3.475465 4.447493 23 O 4.976487 3.477607 4.436517 2.435468 2.810321 11 12 13 14 15 11 H 0.000000 12 H 4.843787 0.000000 13 C 2.211856 3.523871 0.000000 14 H 2.515318 4.153187 1.077722 0.000000 15 H 2.553500 4.218534 1.084575 1.729204 0.000000 16 C 3.528399 2.212784 1.558165 2.192715 2.164765 17 H 4.235141 2.484715 2.197855 2.348171 2.849723 18 H 4.143374 2.587952 2.162620 2.903000 2.251740 19 C 4.433826 3.011436 3.403437 3.201381 4.448187 20 C 2.962843 4.509548 2.933759 2.402066 3.900336 21 O 4.006021 4.108709 3.161293 2.550502 4.149120 22 O 5.531743 3.097219 4.212567 4.028946 5.174802 23 O 3.062697 5.629733 3.465521 2.746097 4.236783 16 17 18 19 20 16 C 0.000000 17 H 1.079199 0.000000 18 H 1.084749 1.734690 0.000000 19 C 2.929267 2.479910 3.946272 0.000000 20 C 3.567023 3.521740 4.609371 2.289876 0.000000 21 O 3.273570 2.820160 4.304011 1.395248 1.396535 22 O 3.381663 2.668721 4.230684 1.191190 3.417586 23 O 4.430307 4.407663 5.395992 3.416548 1.190973 21 22 23 21 O 0.000000 22 O 2.266710 0.000000 23 O 2.267529 4.479603 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.331538 0.548024 -0.707028 2 6 0 1.454468 1.310876 0.016894 3 6 0 1.296209 -1.403762 0.192672 4 6 0 2.258115 -0.843234 -0.605805 5 1 0 2.902640 0.988304 -1.501771 6 1 0 2.782699 -1.450157 -1.318691 7 6 0 -0.358524 0.667815 -1.147475 8 1 0 -0.038315 1.270803 -1.964709 9 6 0 -0.414565 -0.704378 -1.119393 10 1 0 -0.116369 -1.364817 -1.896494 11 1 0 1.112707 -2.460820 0.145961 12 1 0 1.382226 2.365514 -0.164104 13 6 0 0.879116 -0.711114 1.478730 14 1 0 -0.120736 -0.988465 1.770034 15 1 0 1.535890 -1.086382 2.255985 16 6 0 1.035543 0.837074 1.397977 17 1 0 0.143772 1.344460 1.732601 18 1 0 1.832922 1.137844 2.069099 19 6 0 -1.387157 1.183568 -0.211704 20 6 0 -1.498921 -1.103510 -0.193965 21 8 0 -1.981979 0.071715 0.385528 22 8 0 -1.705993 2.298179 0.062013 23 8 0 -1.936073 -2.175448 0.085792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2042781 0.8963681 0.6836911 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.7047560225 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603424548 A.U. after 14 cycles Convg = 0.6486D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061202 -0.000290521 -0.001067123 2 6 0.000953206 0.000666954 0.000511510 3 6 0.000394973 0.000004098 0.000497240 4 6 -0.000622374 -0.000770047 -0.000685069 5 1 -0.000066437 0.000106722 -0.000049209 6 1 0.000064040 0.000115388 -0.000049410 7 6 -0.001083983 -0.000379340 -0.000674341 8 1 0.000827550 0.000642454 0.000551737 9 6 0.000132820 0.000763451 -0.000187857 10 1 0.000295649 -0.000443763 -0.000366393 11 1 0.000271213 -0.000175281 0.000377050 12 1 -0.000897970 0.000063861 0.000512428 13 6 -0.000061978 -0.000582416 0.000280634 14 1 0.000690023 0.000290676 0.000168483 15 1 -0.000319001 -0.000070839 -0.000351180 16 6 -0.000119862 -0.000063553 0.000002286 17 1 -0.000110752 -0.000268845 0.000258254 18 1 -0.000170977 0.000056569 0.000462172 19 6 0.000090271 -0.000283018 0.000028655 20 6 -0.000223183 -0.000193727 0.000130091 21 8 -0.000204746 0.000580628 -0.000365169 22 8 0.000014421 0.000081733 0.000052974 23 8 0.000085896 0.000148816 -0.000037763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083983 RMS 0.000428774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001239886 RMS 0.000215888 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 19 20 22 23 25 34 35 36 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03928 0.00105 0.00221 0.00609 0.00887 Eigenvalues --- 0.01140 0.01293 0.01454 0.01511 0.01711 Eigenvalues --- 0.01791 0.02103 0.02548 0.02655 0.03226 Eigenvalues --- 0.03337 0.03653 0.03878 0.04060 0.04092 Eigenvalues --- 0.04755 0.04935 0.06534 0.06590 0.06866 Eigenvalues --- 0.07314 0.07599 0.07781 0.08939 0.09084 Eigenvalues --- 0.10059 0.12006 0.12240 0.12626 0.13009 Eigenvalues --- 0.14099 0.16445 0.19730 0.20243 0.22384 Eigenvalues --- 0.23855 0.24100 0.24298 0.25177 0.26026 Eigenvalues --- 0.26547 0.29272 0.29326 0.29791 0.30294 Eigenvalues --- 0.30610 0.30931 0.31857 0.32132 0.35338 Eigenvalues --- 0.35388 0.37408 0.39672 0.42886 0.46383 Eigenvalues --- 0.55979 0.85611 0.87054 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R5 1 -0.43316 -0.42357 -0.27177 -0.24613 -0.22672 R10 D66 D60 D54 D81 1 -0.18927 -0.14465 0.13903 -0.12394 0.12122 RFO step: Lambda0=1.020492294D-05 Lambda=-3.14122933D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02822427 RMS(Int)= 0.00050213 Iteration 2 RMS(Cart)= 0.00059174 RMS(Int)= 0.00012647 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00012647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58779 0.00124 0.00000 0.00319 0.00322 2.59101 R2 2.63970 0.00005 0.00000 0.00048 0.00055 2.64025 R3 2.02793 0.00004 0.00000 0.00005 0.00005 2.02799 R4 4.24925 -0.00031 0.00000 0.03011 0.02999 4.27924 R5 4.68894 -0.00033 0.00000 0.03535 0.03540 4.72434 R6 2.02672 0.00084 0.00000 0.00391 0.00397 2.03069 R7 2.87050 -0.00012 0.00000 -0.00170 -0.00172 2.86878 R8 2.58901 0.00092 0.00000 0.00193 0.00197 2.59098 R9 4.28322 -0.00052 0.00000 -0.02479 -0.02489 4.25833 R10 4.76627 -0.00007 0.00000 -0.02429 -0.02426 4.74201 R11 2.02935 0.00022 0.00000 -0.00070 -0.00065 2.02869 R12 2.87069 0.00017 0.00000 0.00029 0.00028 2.87097 R13 2.02805 0.00001 0.00000 -0.00002 -0.00002 2.02803 R14 2.01236 -0.00088 0.00000 -0.00411 -0.00409 2.00827 R15 2.59577 0.00034 0.00000 0.00004 0.00004 2.59581 R16 4.95649 0.00023 0.00000 0.03327 0.03327 4.98976 R17 2.80276 -0.00007 0.00000 -0.00394 -0.00392 2.79884 R18 2.00791 0.00063 0.00000 0.00203 0.00207 2.00998 R19 5.00644 -0.00022 0.00000 -0.04021 -0.04018 4.96627 R20 2.79753 -0.00013 0.00000 0.00242 0.00241 2.79994 R21 2.03660 0.00052 0.00000 0.00182 0.00182 2.03842 R22 2.04955 -0.00002 0.00000 0.00033 0.00033 2.04988 R23 2.94450 0.00042 0.00000 0.00150 0.00145 2.94596 R24 2.03939 0.00029 0.00000 0.00005 0.00005 2.03944 R25 2.04988 0.00003 0.00000 0.00020 0.00020 2.05008 R26 2.63664 -0.00017 0.00000 0.00103 0.00102 2.63766 R27 2.25102 0.00004 0.00000 0.00008 0.00008 2.25110 R28 2.63907 -0.00011 0.00000 -0.00202 -0.00205 2.63702 R29 2.25061 0.00009 0.00000 0.00051 0.00051 2.25113 A1 2.07471 -0.00008 0.00000 0.00219 0.00201 2.07673 A2 2.09879 0.00006 0.00000 -0.00190 -0.00182 2.09697 A3 2.08319 0.00003 0.00000 -0.00124 -0.00115 2.08204 A4 1.65424 -0.00005 0.00000 -0.00518 -0.00513 1.64911 A5 1.52492 0.00001 0.00000 -0.01003 -0.00991 1.51501 A6 2.09638 -0.00017 0.00000 -0.00132 -0.00124 2.09514 A7 2.07547 0.00030 0.00000 0.01058 0.01033 2.08580 A8 1.73071 -0.00015 0.00000 -0.01366 -0.01371 1.71700 A9 1.41069 0.00010 0.00000 0.00954 0.00955 1.42024 A10 2.15934 -0.00035 0.00000 -0.01679 -0.01685 2.14249 A11 2.02816 -0.00007 0.00000 -0.00208 -0.00206 2.02611 A12 1.63716 0.00009 0.00000 0.00457 0.00460 1.64176 A13 1.47480 0.00003 0.00000 0.01233 0.01245 1.48725 A14 2.09133 0.00001 0.00000 0.00864 0.00871 2.10004 A15 2.09397 0.00016 0.00000 -0.00653 -0.00679 2.08718 A16 1.71342 -0.00026 0.00000 0.01504 0.01500 1.72842 A17 1.45400 0.00000 0.00000 -0.01621 -0.01617 1.43783 A18 2.14174 -0.00012 0.00000 0.01619 0.01606 2.15780 A19 2.02497 -0.00013 0.00000 -0.00596 -0.00581 2.01917 A20 2.07902 -0.00020 0.00000 -0.00320 -0.00337 2.07565 A21 2.08223 0.00020 0.00000 0.00268 0.00277 2.08500 A22 2.09319 0.00003 0.00000 0.00216 0.00224 2.09543 A23 1.88388 0.00004 0.00000 -0.00807 -0.00823 1.87565 A24 1.70422 -0.00026 0.00000 -0.01400 -0.01393 1.69029 A25 2.20633 0.00006 0.00000 0.00303 0.00310 2.20943 A26 1.28872 0.00002 0.00000 0.01097 0.01104 1.29976 A27 2.08960 -0.00004 0.00000 0.00004 -0.00002 2.08957 A28 2.29964 0.00020 0.00000 -0.00971 -0.00993 2.28971 A29 1.88198 -0.00002 0.00000 0.00409 0.00398 1.88596 A30 1.56946 -0.00024 0.00000 -0.01758 -0.01756 1.55190 A31 1.86427 0.00005 0.00000 0.00879 0.00861 1.87289 A32 1.67881 -0.00020 0.00000 -0.00895 -0.00891 1.66990 A33 2.20746 0.00008 0.00000 0.00444 0.00445 2.21191 A34 2.27646 0.00011 0.00000 0.01293 0.01275 2.28921 A35 1.88809 -0.00009 0.00000 -0.00382 -0.00378 1.88431 A36 1.34430 0.00005 0.00000 -0.00872 -0.00870 1.33561 A37 2.08884 0.00003 0.00000 -0.00025 -0.00029 2.08855 A38 1.51571 -0.00021 0.00000 -0.00475 -0.00464 1.51107 A39 1.94574 -0.00013 0.00000 0.00001 0.00022 1.94595 A40 1.85738 -0.00014 0.00000 -0.00932 -0.00912 1.84826 A41 1.96232 0.00019 0.00000 0.00455 0.00379 1.96611 A42 1.85361 0.00003 0.00000 0.00133 0.00120 1.85481 A43 1.94212 0.00014 0.00000 0.00575 0.00591 1.94803 A44 1.89667 -0.00012 0.00000 -0.00339 -0.00310 1.89357 A45 1.96571 -0.00018 0.00000 -0.00160 -0.00237 1.96334 A46 1.94245 -0.00003 0.00000 0.00087 0.00114 1.94359 A47 1.84762 0.00001 0.00000 0.00239 0.00260 1.85022 A48 1.94778 0.00019 0.00000 0.00224 0.00242 1.95019 A49 1.89360 0.00012 0.00000 0.00164 0.00194 1.89554 A50 1.86004 -0.00010 0.00000 -0.00578 -0.00591 1.85412 A51 1.86359 -0.00005 0.00000 -0.00208 -0.00207 1.86152 A52 2.28630 0.00009 0.00000 0.00277 0.00276 2.28906 A53 2.13316 -0.00004 0.00000 -0.00074 -0.00075 2.13241 A54 1.86071 0.00000 0.00000 0.00114 0.00110 1.86182 A55 2.28944 0.00000 0.00000 -0.00167 -0.00166 2.28778 A56 2.13292 0.00000 0.00000 0.00040 0.00040 2.13332 A57 1.92359 0.00014 0.00000 0.00038 0.00036 1.92395 D1 -1.18307 0.00005 0.00000 0.01248 0.01250 -1.17057 D2 -1.60774 0.00022 0.00000 0.01874 0.01874 -1.58899 D3 -2.96582 0.00007 0.00000 0.01342 0.01334 -2.95248 D4 0.61852 -0.00009 0.00000 -0.00416 -0.00434 0.61418 D5 1.71175 0.00006 0.00000 0.00798 0.00805 1.71980 D6 1.28709 0.00023 0.00000 0.01424 0.01429 1.30138 D7 -0.07099 0.00008 0.00000 0.00892 0.00889 -0.06211 D8 -2.76984 -0.00008 0.00000 -0.00866 -0.00880 -2.77863 D9 0.02194 -0.00001 0.00000 -0.01796 -0.01797 0.00398 D10 2.90819 0.00010 0.00000 -0.01046 -0.01040 2.89778 D11 -2.87512 -0.00003 0.00000 -0.01340 -0.01345 -2.88857 D12 0.01112 0.00009 0.00000 -0.00589 -0.00589 0.00524 D13 0.95809 0.00015 0.00000 0.01962 0.01961 0.97770 D14 2.90593 0.00003 0.00000 0.01625 0.01627 2.92220 D15 -1.14205 -0.00012 0.00000 0.01255 0.01268 -1.12937 D16 0.80578 -0.00024 0.00000 0.00918 0.00935 0.81513 D17 -0.64048 0.00015 0.00000 0.05381 0.05378 -0.58669 D18 -2.84294 0.00007 0.00000 0.05137 0.05150 -2.79144 D19 1.42608 0.00020 0.00000 0.05643 0.05646 1.48255 D20 1.11695 0.00008 0.00000 0.04248 0.04225 1.15920 D21 -1.08552 0.00000 0.00000 0.04004 0.03997 -1.04555 D22 -3.09968 0.00013 0.00000 0.04510 0.04493 -3.05475 D23 1.24099 0.00014 0.00000 0.03531 0.03518 1.27617 D24 -0.96147 0.00006 0.00000 0.03288 0.03290 -0.92858 D25 -2.97563 0.00019 0.00000 0.03793 0.03786 -2.93777 D26 2.92692 0.00003 0.00000 0.03688 0.03674 2.96366 D27 0.72445 -0.00006 0.00000 0.03444 0.03446 0.75891 D28 -1.28971 0.00007 0.00000 0.03950 0.03942 -1.25029 D29 1.16778 0.00001 0.00000 0.01440 0.01442 1.18220 D30 -1.71683 -0.00013 0.00000 0.00678 0.00674 -1.71009 D31 1.57158 0.00015 0.00000 0.02051 0.02049 1.59207 D32 -1.31304 0.00001 0.00000 0.01289 0.01281 -1.30022 D33 2.95106 0.00016 0.00000 0.00715 0.00728 2.95834 D34 0.06645 0.00003 0.00000 -0.00048 -0.00041 0.06605 D35 -0.60721 0.00023 0.00000 -0.00472 -0.00455 -0.61176 D36 2.79136 0.00009 0.00000 -0.01235 -0.01223 2.77913 D37 -1.05819 -0.00012 0.00000 0.01686 0.01686 -1.04133 D38 -2.99791 0.00003 0.00000 0.02218 0.02222 -2.97569 D39 1.05409 0.00002 0.00000 0.01359 0.01346 1.06755 D40 -0.88563 0.00017 0.00000 0.01891 0.01882 -0.86681 D41 2.70725 0.00018 0.00000 0.06520 0.06510 2.77235 D42 -1.56217 0.00007 0.00000 0.06143 0.06142 -1.50075 D43 0.51240 -0.00005 0.00000 0.05395 0.05401 0.56640 D44 0.97560 0.00019 0.00000 0.05224 0.05229 1.02789 D45 2.98936 0.00008 0.00000 0.04847 0.04861 3.03797 D46 -1.21926 -0.00004 0.00000 0.04099 0.04119 -1.17806 D47 0.89517 0.00010 0.00000 0.04093 0.04085 0.93602 D48 2.90893 -0.00001 0.00000 0.03715 0.03717 2.94610 D49 -1.29969 -0.00013 0.00000 0.02967 0.02976 -1.26993 D50 -0.83577 0.00027 0.00000 0.05716 0.05719 -0.77859 D51 1.17799 0.00016 0.00000 0.05339 0.05351 1.23150 D52 -3.03063 0.00004 0.00000 0.04591 0.04609 -2.98453 D53 0.05827 -0.00010 0.00000 -0.02371 -0.02370 0.03458 D54 -1.76427 -0.00028 0.00000 -0.03133 -0.03133 -1.79560 D55 0.07271 -0.00001 0.00000 -0.02799 -0.02804 0.04467 D56 1.84860 -0.00033 0.00000 -0.03165 -0.03168 1.81693 D57 1.86080 0.00021 0.00000 -0.02163 -0.02164 1.83916 D58 0.03826 0.00003 0.00000 -0.02925 -0.02927 0.00899 D59 1.87524 0.00030 0.00000 -0.02591 -0.02598 1.84926 D60 -2.63205 -0.00003 0.00000 -0.02957 -0.02962 -2.66167 D61 0.09385 -0.00006 0.00000 -0.03371 -0.03361 0.06025 D62 -1.72869 -0.00025 0.00000 -0.04133 -0.04124 -1.76993 D63 0.10829 0.00002 0.00000 -0.03799 -0.03795 0.07034 D64 1.88418 -0.00030 0.00000 -0.04165 -0.04159 1.84259 D65 -1.76624 0.00019 0.00000 -0.00624 -0.00620 -1.77244 D66 2.69440 0.00001 0.00000 -0.01386 -0.01383 2.68057 D67 -1.75180 0.00027 0.00000 -0.01052 -0.01055 -1.76235 D68 0.02409 -0.00005 0.00000 -0.01418 -0.01418 0.00991 D69 -1.90535 0.00022 0.00000 0.02806 0.02820 -1.87715 D70 1.21861 0.00003 0.00000 0.02426 0.02437 1.24298 D71 2.73847 0.00017 0.00000 0.02987 0.02990 2.76837 D72 -0.42076 -0.00002 0.00000 0.02608 0.02607 -0.39469 D73 0.04403 0.00016 0.00000 0.01482 0.01479 0.05882 D74 -3.11520 -0.00003 0.00000 0.01103 0.01096 -3.10423 D75 -2.30101 0.00005 0.00000 0.03208 0.03218 -2.26884 D76 0.82294 -0.00014 0.00000 0.02828 0.02835 0.85129 D77 1.83602 -0.00011 0.00000 0.01358 0.01347 1.84948 D78 -1.28965 0.00006 0.00000 0.02273 0.02265 -1.26700 D79 -0.08369 -0.00007 0.00000 0.00847 0.00850 -0.07519 D80 3.07383 0.00010 0.00000 0.01763 0.01768 3.09151 D81 -2.79160 -0.00014 0.00000 0.00660 0.00658 -2.78503 D82 0.36592 0.00003 0.00000 0.01575 0.01576 0.38168 D83 2.21533 -0.00006 0.00000 0.01968 0.01958 2.23490 D84 -0.91034 0.00011 0.00000 0.02884 0.02876 -0.88158 D85 0.08593 -0.00006 0.00000 -0.07229 -0.07230 0.01363 D86 2.28553 -0.00009 0.00000 -0.07059 -0.07071 2.21482 D87 -1.95347 -0.00003 0.00000 -0.07535 -0.07534 -2.02881 D88 -2.11089 -0.00014 0.00000 -0.08041 -0.08031 -2.19120 D89 0.08871 -0.00017 0.00000 -0.07871 -0.07872 0.00999 D90 2.13290 -0.00012 0.00000 -0.08346 -0.08335 2.04954 D91 2.13733 -0.00019 0.00000 -0.08327 -0.08328 2.05404 D92 -1.94626 -0.00022 0.00000 -0.08157 -0.08169 -2.02795 D93 0.09793 -0.00017 0.00000 -0.08633 -0.08633 0.01160 D94 -0.09913 -0.00022 0.00000 -0.00957 -0.00948 -0.10862 D95 3.05819 -0.00005 0.00000 -0.00623 -0.00612 3.05207 D96 0.11334 0.00019 0.00000 0.00128 0.00120 0.11454 D97 -3.04242 0.00004 0.00000 -0.00689 -0.00701 -3.04943 Item Value Threshold Converged? Maximum Force 0.001240 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.144019 0.001800 NO RMS Displacement 0.028222 0.001200 NO Predicted change in Energy=-1.743545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048287 -0.150423 0.144711 2 6 0 -0.087924 0.074151 1.490425 3 6 0 2.409085 0.065373 0.399835 4 6 0 1.328329 -0.152585 -0.415237 5 1 0 -0.773251 -0.545328 -0.421686 6 1 0 1.471178 -0.544027 -1.404223 7 6 0 0.919764 -1.861258 2.095902 8 1 0 0.063810 -2.404694 1.777441 9 6 0 2.163763 -1.878133 1.513594 10 1 0 2.455878 -2.430748 0.653009 11 1 0 3.405297 -0.096149 0.033833 12 1 0 -1.035200 -0.090834 1.970219 13 6 0 2.284917 1.027554 1.568986 14 1 0 3.038618 0.839498 2.317404 15 1 0 2.495223 2.012735 1.166654 16 6 0 0.853448 1.040731 2.186233 17 1 0 0.875929 0.869328 3.251522 18 1 0 0.425470 2.027808 2.046845 19 6 0 1.088540 -1.531354 3.529875 20 6 0 3.163844 -1.572781 2.563322 21 8 0 2.448445 -1.286047 3.726627 22 8 0 0.293711 -1.442846 4.412736 23 8 0 4.353465 -1.526801 2.521471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371106 0.000000 3 C 2.384329 2.724796 0.000000 4 C 1.397160 2.385105 1.371087 0.000000 5 H 1.073164 2.123581 3.342921 2.137973 0.000000 6 H 2.139799 3.345434 2.122655 1.073185 2.450070 7 C 2.737439 2.264474 2.967596 3.064687 3.306996 8 H 2.783484 2.500015 3.674146 3.388044 2.999012 9 C 3.055169 2.980276 2.253410 2.719532 3.761347 10 H 3.354809 3.666976 2.509364 2.757271 3.890637 11 H 3.359279 3.788569 1.073539 2.125710 4.227236 12 H 2.123669 1.074595 3.788615 3.358643 2.448753 13 C 2.901500 2.558422 1.519251 2.498985 3.973554 14 H 3.826568 3.323389 2.161631 3.372928 4.893946 15 H 3.422151 3.245856 2.094671 2.924487 4.444033 16 C 2.496987 1.518094 2.561746 2.901234 3.458754 17 H 3.373004 2.159348 3.336020 3.833287 4.267728 18 H 2.916346 2.095221 3.240142 3.410442 3.761862 19 C 3.801109 2.849749 3.753735 4.185978 4.478097 20 C 4.192788 3.799669 2.816715 3.775961 5.046449 21 O 4.458758 3.644709 3.591021 4.437841 5.304384 22 O 4.466165 3.314639 4.780472 5.103384 5.031460 23 O 5.106658 4.832394 3.288916 4.434430 5.992385 6 7 8 9 10 6 H 0.000000 7 C 3.780215 0.000000 8 H 3.945346 1.062731 0.000000 9 C 3.282250 1.373646 2.180983 0.000000 10 H 2.959992 2.183095 2.643296 1.063635 0.000000 11 H 2.451411 3.680437 4.419851 2.628034 2.595212 12 H 4.227786 2.640470 2.568840 3.692737 4.404300 13 C 3.460059 3.238289 4.093543 2.908739 3.581632 14 H 4.268667 3.439868 4.434617 2.965974 3.715414 15 H 3.767639 4.284086 5.079224 3.920343 4.473245 16 C 3.972961 2.904152 3.558314 3.269425 4.119432 17 H 4.901822 2.965380 3.681260 3.496777 4.487651 18 H 4.429188 3.920659 4.455385 4.308410 5.093531 19 C 5.046440 1.481081 2.209937 2.311223 3.309816 20 C 4.434509 2.310324 3.304527 1.481665 2.210570 21 O 5.275535 2.308029 3.276764 2.308490 3.279866 22 O 6.002610 2.436131 2.814745 3.477298 4.448198 23 O 4.968349 3.476100 4.441330 2.435989 2.812313 11 12 13 14 15 11 H 0.000000 12 H 4.844340 0.000000 13 C 2.207862 3.526323 0.000000 14 H 2.494911 4.193095 1.078684 0.000000 15 H 2.561036 4.187434 1.084750 1.730893 0.000000 16 C 3.526649 2.212260 1.558932 2.198333 2.163275 17 H 4.205160 2.493203 2.200275 2.355991 2.876834 18 H 4.176455 2.574504 2.164810 2.883371 2.249187 19 C 4.432774 3.002981 3.438664 3.300580 4.485994 20 C 2.938887 4.492205 2.919410 2.428013 3.905593 21 O 3.996017 4.080354 3.167792 2.617662 4.175837 22 O 5.538082 3.091898 4.260832 4.139327 5.227308 23 O 3.022272 5.603890 3.422111 2.714744 4.221008 16 17 18 19 20 16 C 0.000000 17 H 1.079225 0.000000 18 H 1.084857 1.730964 0.000000 19 C 2.911403 2.426099 3.912375 0.000000 20 C 3.508642 3.416441 4.552986 2.289722 0.000000 21 O 3.214145 2.710013 4.230335 1.395789 1.395453 22 O 3.382126 2.652083 4.202409 1.191231 3.416852 23 O 4.353702 4.285751 5.318802 3.417109 1.191245 21 22 23 21 O 0.000000 22 O 2.266762 0.000000 23 O 2.267038 4.479457 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.319684 0.625280 -0.673693 2 6 0 1.415066 1.342499 0.066034 3 6 0 1.324518 -1.379557 0.148072 4 6 0 2.275083 -0.770483 -0.629960 5 1 0 2.890196 1.108517 -1.443550 6 1 0 2.815008 -1.339065 -1.362711 7 6 0 -0.375436 0.677366 -1.150332 8 1 0 -0.059192 1.298512 -1.952556 9 6 0 -0.395722 -0.696065 -1.137023 10 1 0 -0.091398 -1.344426 -1.923366 11 1 0 1.157912 -2.437328 0.071607 12 1 0 1.316399 2.401897 -0.084609 13 6 0 0.908935 -0.740698 1.462330 14 1 0 -0.059511 -1.090953 1.783255 15 1 0 1.619988 -1.092998 2.201905 16 6 0 0.971047 0.816395 1.419056 17 1 0 0.037848 1.262359 1.727247 18 1 0 1.717598 1.152939 2.130614 19 6 0 -1.415178 1.160965 -0.212957 20 6 0 -1.459252 -1.128297 -0.200322 21 8 0 -1.969733 0.029662 0.387751 22 8 0 -1.768844 2.264203 0.064204 23 8 0 -1.856089 -2.214350 0.086162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022238 0.9018762 0.6870485 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4075572753 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603562310 A.U. after 13 cycles Convg = 0.6385D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072806 -0.000384370 0.000512972 2 6 -0.000163526 -0.000688179 -0.000305588 3 6 -0.000243159 -0.000074104 0.000446970 4 6 0.000361300 0.000318001 0.000235773 5 1 -0.000114538 0.000082189 0.000127898 6 1 -0.000093956 -0.000025323 0.000046337 7 6 -0.000591925 0.000190575 -0.000663252 8 1 -0.000374460 -0.000294951 -0.000188454 9 6 0.000319777 0.000825534 0.000548440 10 1 -0.000275871 -0.000065499 0.000278262 11 1 0.000087764 -0.000300286 -0.000645807 12 1 0.000397130 0.000292902 -0.000265291 13 6 -0.000306615 0.000224949 -0.000081695 14 1 0.000069270 -0.000085463 0.000097835 15 1 0.000033943 0.000007986 0.000072368 16 6 0.000037103 0.000061763 0.000149937 17 1 -0.000061118 -0.000037225 -0.000137234 18 1 0.000148366 0.000041611 -0.000081247 19 6 0.000474579 -0.000191848 -0.000251796 20 6 0.000210671 0.000451552 0.000138886 21 8 0.000144699 0.000076201 -0.000084288 22 8 -0.000024113 -0.000146743 0.000001841 23 8 -0.000108127 -0.000279272 0.000047134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825534 RMS 0.000289231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000716305 RMS 0.000129953 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 18 19 20 21 22 23 25 33 34 35 36 37 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03915 0.00057 0.00293 0.00601 0.00921 Eigenvalues --- 0.01147 0.01257 0.01379 0.01489 0.01737 Eigenvalues --- 0.01760 0.02108 0.02547 0.02670 0.03153 Eigenvalues --- 0.03366 0.03643 0.03868 0.04061 0.04089 Eigenvalues --- 0.04724 0.04921 0.06494 0.06639 0.06853 Eigenvalues --- 0.07310 0.07596 0.07783 0.08936 0.09061 Eigenvalues --- 0.10015 0.12035 0.12236 0.12608 0.12988 Eigenvalues --- 0.14085 0.16436 0.19741 0.20188 0.22377 Eigenvalues --- 0.23860 0.24096 0.24299 0.25196 0.26058 Eigenvalues --- 0.26533 0.29275 0.29328 0.29788 0.30300 Eigenvalues --- 0.30619 0.30929 0.31925 0.32118 0.35338 Eigenvalues --- 0.35390 0.37403 0.39687 0.42947 0.46368 Eigenvalues --- 0.55970 0.85611 0.87051 Eigenvectors required to have negative eigenvalues: R9 R4 R19 R16 R5 1 -0.43754 -0.41935 -0.25658 -0.25600 -0.21272 R10 D66 D60 D54 D81 1 -0.19543 -0.14460 0.14157 -0.12607 0.12120 RFO step: Lambda0=2.607195946D-06 Lambda=-7.85461903D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02705757 RMS(Int)= 0.00034159 Iteration 2 RMS(Cart)= 0.00036428 RMS(Int)= 0.00016324 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59101 -0.00072 0.00000 -0.00284 -0.00283 2.58819 R2 2.64025 0.00002 0.00000 0.00073 0.00075 2.64100 R3 2.02799 -0.00001 0.00000 -0.00006 -0.00006 2.02793 R4 4.27924 -0.00022 0.00000 -0.00541 -0.00568 4.27355 R5 4.72434 0.00001 0.00000 0.02017 0.02019 4.74454 R6 2.03069 -0.00038 0.00000 -0.00225 -0.00199 2.02870 R7 2.86878 0.00014 0.00000 0.00148 0.00151 2.87029 R8 2.59098 -0.00028 0.00000 -0.00218 -0.00217 2.58881 R9 4.25833 -0.00026 0.00000 0.01317 0.01290 4.27122 R10 4.74201 -0.00005 0.00000 -0.01066 -0.01069 4.73132 R11 2.02869 0.00035 0.00000 0.00052 0.00080 2.02949 R12 2.87097 0.00004 0.00000 -0.00137 -0.00132 2.86965 R13 2.02803 -0.00005 0.00000 -0.00010 -0.00010 2.02792 R14 2.00827 0.00047 0.00000 0.00238 0.00256 2.01083 R15 2.59581 -0.00017 0.00000 -0.00091 -0.00101 2.59480 R16 4.98976 -0.00014 0.00000 -0.00389 -0.00388 4.98588 R17 2.79884 -0.00011 0.00000 0.00059 0.00059 2.79943 R18 2.00998 -0.00023 0.00000 -0.00116 -0.00097 2.00901 R19 4.96627 -0.00004 0.00000 0.01712 0.01715 4.98341 R20 2.79994 0.00014 0.00000 -0.00009 -0.00008 2.79986 R21 2.03842 0.00013 0.00000 0.00065 0.00065 2.03907 R22 2.04988 -0.00001 0.00000 0.00007 0.00007 2.04995 R23 2.94596 -0.00011 0.00000 -0.00009 0.00002 2.94598 R24 2.03944 -0.00013 0.00000 -0.00060 -0.00060 2.03884 R25 2.05008 -0.00001 0.00000 -0.00020 -0.00020 2.04988 R26 2.63766 0.00009 0.00000 -0.00027 -0.00030 2.63736 R27 2.25110 0.00001 0.00000 -0.00008 -0.00008 2.25102 R28 2.63702 -0.00024 0.00000 -0.00002 -0.00004 2.63698 R29 2.25113 -0.00012 0.00000 -0.00011 -0.00011 2.25102 A1 2.07673 0.00000 0.00000 0.00020 0.00014 2.07686 A2 2.09697 -0.00017 0.00000 -0.00188 -0.00185 2.09513 A3 2.08204 0.00019 0.00000 0.00199 0.00199 2.08403 A4 1.64911 -0.00003 0.00000 -0.00652 -0.00669 1.64242 A5 1.51501 -0.00004 0.00000 -0.02094 -0.02090 1.49412 A6 2.09514 -0.00006 0.00000 0.00093 0.00093 2.09607 A7 2.08580 0.00002 0.00000 0.00241 0.00244 2.08824 A8 1.71700 -0.00004 0.00000 0.00420 0.00422 1.72122 A9 1.42024 0.00005 0.00000 0.01428 0.01441 1.43465 A10 2.14249 0.00006 0.00000 0.00698 0.00665 2.14914 A11 2.02611 -0.00001 0.00000 -0.00281 -0.00280 2.02331 A12 1.64176 -0.00007 0.00000 0.00383 0.00364 1.64540 A13 1.48725 -0.00009 0.00000 0.01721 0.01723 1.50448 A14 2.10004 -0.00030 0.00000 -0.00564 -0.00567 2.09436 A15 2.08718 -0.00002 0.00000 -0.00092 -0.00087 2.08631 A16 1.72842 0.00003 0.00000 -0.00787 -0.00786 1.72056 A17 1.43783 -0.00004 0.00000 -0.01116 -0.01101 1.42683 A18 2.15780 0.00000 0.00000 -0.01003 -0.01030 2.14749 A19 2.01917 0.00033 0.00000 0.00690 0.00693 2.02610 A20 2.07565 0.00011 0.00000 0.00155 0.00149 2.07714 A21 2.08500 -0.00015 0.00000 -0.00212 -0.00213 2.08288 A22 2.09543 0.00004 0.00000 0.00056 0.00059 2.09602 A23 1.87565 0.00003 0.00000 -0.00307 -0.00351 1.87214 A24 1.69029 0.00011 0.00000 -0.01207 -0.01194 1.67835 A25 2.20943 0.00008 0.00000 -0.00002 0.00023 2.20965 A26 1.29976 0.00003 0.00000 0.02458 0.02472 1.32449 A27 2.08957 0.00013 0.00000 0.00084 0.00067 2.09024 A28 2.28971 -0.00005 0.00000 -0.00226 -0.00311 2.28660 A29 1.88596 -0.00027 0.00000 -0.00089 -0.00090 1.88505 A30 1.55190 0.00021 0.00000 -0.02472 -0.02456 1.52734 A31 1.87289 -0.00001 0.00000 0.00458 0.00415 1.87704 A32 1.66990 -0.00007 0.00000 0.01437 0.01451 1.68441 A33 2.21191 -0.00029 0.00000 -0.00368 -0.00343 2.20848 A34 2.28921 0.00008 0.00000 0.00346 0.00250 2.29172 A35 1.88431 0.00022 0.00000 0.00073 0.00071 1.88502 A36 1.33561 0.00003 0.00000 -0.02363 -0.02346 1.31214 A37 2.08855 0.00003 0.00000 0.00106 0.00086 2.08941 A38 1.51107 0.00000 0.00000 0.02904 0.02918 1.54026 A39 1.94595 0.00000 0.00000 -0.00176 -0.00170 1.94425 A40 1.84826 0.00010 0.00000 0.00150 0.00153 1.84979 A41 1.96611 -0.00014 0.00000 -0.00138 -0.00152 1.96459 A42 1.85481 -0.00003 0.00000 -0.00009 -0.00012 1.85469 A43 1.94803 0.00009 0.00000 0.00124 0.00118 1.94921 A44 1.89357 -0.00001 0.00000 0.00066 0.00082 1.89439 A45 1.96334 0.00007 0.00000 0.00241 0.00226 1.96560 A46 1.94359 -0.00010 0.00000 0.00060 0.00066 1.94425 A47 1.85022 0.00007 0.00000 -0.00037 -0.00033 1.84989 A48 1.95019 0.00005 0.00000 -0.00129 -0.00135 1.94885 A49 1.89554 -0.00014 0.00000 -0.00179 -0.00164 1.89390 A50 1.85412 0.00004 0.00000 0.00027 0.00024 1.85437 A51 1.86152 0.00023 0.00000 0.00032 0.00029 1.86182 A52 2.28906 -0.00017 0.00000 -0.00095 -0.00093 2.28812 A53 2.13241 -0.00006 0.00000 0.00066 0.00067 2.13308 A54 1.86182 -0.00008 0.00000 0.00007 0.00006 1.86187 A55 2.28778 0.00001 0.00000 0.00030 0.00030 2.28808 A56 2.13332 0.00007 0.00000 -0.00025 -0.00025 2.13306 A57 1.92395 -0.00011 0.00000 -0.00077 -0.00077 1.92318 D1 -1.17057 -0.00002 0.00000 -0.00749 -0.00735 -1.17792 D2 -1.58899 -0.00013 0.00000 -0.00135 -0.00104 -1.59003 D3 -2.95248 -0.00018 0.00000 -0.00526 -0.00508 -2.95756 D4 0.61418 -0.00008 0.00000 -0.00598 -0.00594 0.60825 D5 1.71980 0.00010 0.00000 -0.00581 -0.00580 1.71400 D6 1.30138 -0.00002 0.00000 0.00033 0.00051 1.30188 D7 -0.06211 -0.00006 0.00000 -0.00357 -0.00354 -0.06564 D8 -2.77863 0.00003 0.00000 -0.00430 -0.00439 -2.78302 D9 0.00398 0.00004 0.00000 -0.00623 -0.00622 -0.00224 D10 2.89778 0.00001 0.00000 -0.00618 -0.00631 2.89147 D11 -2.88857 -0.00002 0.00000 -0.00733 -0.00720 -2.89577 D12 0.00524 -0.00005 0.00000 -0.00728 -0.00729 -0.00205 D13 0.97770 0.00005 0.00000 0.04260 0.04260 1.02030 D14 2.92220 -0.00019 0.00000 0.03622 0.03624 2.95844 D15 -1.12937 0.00004 0.00000 0.04080 0.04082 -1.08855 D16 0.81513 -0.00020 0.00000 0.03442 0.03445 0.84958 D17 -0.58669 0.00002 0.00000 0.02126 0.02121 -0.56548 D18 -2.79144 -0.00002 0.00000 0.02060 0.02070 -2.77074 D19 1.48255 -0.00006 0.00000 0.02018 0.02026 1.50281 D20 1.15920 -0.00003 0.00000 0.01672 0.01648 1.17568 D21 -1.04555 -0.00007 0.00000 0.01606 0.01597 -1.02958 D22 -3.05475 -0.00011 0.00000 0.01565 0.01554 -3.03921 D23 1.27617 0.00003 0.00000 -0.00107 -0.00131 1.27486 D24 -0.92858 -0.00001 0.00000 -0.00173 -0.00182 -0.93040 D25 -2.93777 -0.00005 0.00000 -0.00215 -0.00225 -2.94002 D26 2.96366 0.00013 0.00000 0.01973 0.01957 2.98323 D27 0.75891 0.00008 0.00000 0.01907 0.01906 0.77797 D28 -1.25029 0.00004 0.00000 0.01866 0.01863 -1.23166 D29 1.18220 -0.00002 0.00000 -0.00578 -0.00592 1.17628 D30 -1.71009 0.00004 0.00000 -0.00544 -0.00544 -1.71553 D31 1.59207 -0.00008 0.00000 0.00013 -0.00017 1.59190 D32 -1.30022 -0.00002 0.00000 0.00047 0.00032 -1.29991 D33 2.95834 -0.00012 0.00000 -0.00126 -0.00146 2.95688 D34 0.06605 -0.00006 0.00000 -0.00092 -0.00098 0.06506 D35 -0.61176 -0.00002 0.00000 0.00130 0.00125 -0.61051 D36 2.77913 0.00005 0.00000 0.00164 0.00173 2.78086 D37 -1.04133 0.00014 0.00000 0.04306 0.04309 -0.99824 D38 -2.97569 -0.00007 0.00000 0.03591 0.03587 -2.93982 D39 1.06755 0.00011 0.00000 0.04159 0.04162 1.10917 D40 -0.86681 -0.00010 0.00000 0.03444 0.03440 -0.83240 D41 2.77235 -0.00008 0.00000 0.01330 0.01319 2.78554 D42 -1.50075 -0.00006 0.00000 0.01316 0.01307 -1.48768 D43 0.56640 -0.00009 0.00000 0.01415 0.01419 0.58059 D44 1.02789 -0.00002 0.00000 0.01378 0.01386 1.04175 D45 3.03797 0.00001 0.00000 0.01364 0.01374 3.05171 D46 -1.17806 -0.00003 0.00000 0.01463 0.01486 -1.16320 D47 0.93602 0.00006 0.00000 -0.00276 -0.00267 0.93335 D48 2.94610 0.00009 0.00000 -0.00290 -0.00279 2.94331 D49 -1.26993 0.00005 0.00000 -0.00191 -0.00167 -1.27160 D50 -0.77859 -0.00013 0.00000 0.01286 0.01288 -0.76570 D51 1.23150 -0.00011 0.00000 0.01272 0.01276 1.24426 D52 -2.98453 -0.00014 0.00000 0.01371 0.01388 -2.97065 D53 0.03458 0.00000 0.00000 -0.04661 -0.04662 -0.01204 D54 -1.79560 -0.00006 0.00000 -0.03207 -0.03202 -1.82762 D55 0.04467 -0.00024 0.00000 -0.07217 -0.07220 -0.02752 D56 1.81693 0.00000 0.00000 -0.02838 -0.02838 1.78855 D57 1.83916 0.00008 0.00000 -0.03144 -0.03151 1.80765 D58 0.00899 0.00002 0.00000 -0.01690 -0.01691 -0.00793 D59 1.84926 -0.00017 0.00000 -0.05700 -0.05709 1.79217 D60 -2.66167 0.00008 0.00000 -0.01322 -0.01327 -2.67494 D61 0.06025 -0.00001 0.00000 -0.06935 -0.06931 -0.00906 D62 -1.76993 -0.00007 0.00000 -0.05481 -0.05471 -1.82464 D63 0.07034 -0.00026 0.00000 -0.09490 -0.09488 -0.02454 D64 1.84259 -0.00001 0.00000 -0.05112 -0.05106 1.79153 D65 -1.77244 -0.00002 0.00000 -0.03139 -0.03141 -1.80386 D66 2.68057 -0.00008 0.00000 -0.01686 -0.01682 2.66375 D67 -1.76235 -0.00027 0.00000 -0.05695 -0.05699 -1.81934 D68 0.00991 -0.00002 0.00000 -0.01317 -0.01317 -0.00326 D69 -1.87715 0.00004 0.00000 0.02234 0.02258 -1.85457 D70 1.24298 0.00005 0.00000 0.02408 0.02425 1.26723 D71 2.76837 -0.00005 0.00000 0.01384 0.01390 2.78226 D72 -0.39469 -0.00004 0.00000 0.01557 0.01556 -0.37913 D73 0.05882 0.00005 0.00000 0.01402 0.01390 0.07273 D74 -3.10423 0.00006 0.00000 0.01576 0.01557 -3.08867 D75 -2.26884 0.00009 0.00000 0.02738 0.02772 -2.24112 D76 0.85129 0.00010 0.00000 0.02912 0.02938 0.88067 D77 1.84948 0.00000 0.00000 0.01832 0.01810 1.86758 D78 -1.26700 -0.00014 0.00000 0.01291 0.01275 -1.25424 D79 -0.07519 -0.00002 0.00000 0.00773 0.00784 -0.06735 D80 3.09151 -0.00016 0.00000 0.00231 0.00250 3.09401 D81 -2.78503 0.00014 0.00000 0.01260 0.01256 -2.77247 D82 0.38168 0.00000 0.00000 0.00719 0.00722 0.38889 D83 2.23490 0.00011 0.00000 0.02275 0.02240 2.25730 D84 -0.88158 -0.00003 0.00000 0.01734 0.01705 -0.86452 D85 0.01363 0.00000 0.00000 -0.02375 -0.02375 -0.01011 D86 2.21482 -0.00003 0.00000 -0.02206 -0.02214 2.19268 D87 -2.02881 -0.00004 0.00000 -0.02358 -0.02363 -2.05244 D88 -2.19120 0.00004 0.00000 -0.02129 -0.02119 -2.21240 D89 0.00999 0.00001 0.00000 -0.01959 -0.01959 -0.00961 D90 2.04954 0.00000 0.00000 -0.02111 -0.02108 2.02846 D91 2.05404 0.00003 0.00000 -0.02229 -0.02223 2.03182 D92 -2.02795 0.00000 0.00000 -0.02060 -0.02063 -2.04858 D93 0.01160 -0.00001 0.00000 -0.02212 -0.02212 -0.01051 D94 -0.10862 -0.00006 0.00000 -0.00912 -0.00893 -0.11755 D95 3.05207 -0.00007 0.00000 -0.01065 -0.01039 3.04168 D96 0.11454 0.00003 0.00000 0.00125 0.00106 0.11560 D97 -3.04943 0.00015 0.00000 0.00608 0.00583 -3.04360 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.107022 0.001800 NO RMS Displacement 0.027062 0.001200 NO Predicted change in Energy=-4.069590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042915 -0.148289 0.157244 2 6 0 -0.075753 0.077355 1.502915 3 6 0 2.407610 0.066153 0.379037 4 6 0 1.316220 -0.155396 -0.418782 5 1 0 -0.788465 -0.539309 -0.397308 6 1 0 1.444078 -0.553764 -1.406995 7 6 0 0.918187 -1.869757 2.081765 8 1 0 0.073081 -2.417817 1.738686 9 6 0 2.173559 -1.867645 1.525467 10 1 0 2.488970 -2.418916 0.672918 11 1 0 3.396395 -0.102114 -0.004864 12 1 0 -1.017492 -0.079035 1.993997 13 6 0 2.299319 1.034554 1.543713 14 1 0 3.071968 0.857721 2.275864 15 1 0 2.490701 2.019709 1.131885 16 6 0 0.881307 1.034959 2.191443 17 1 0 0.928407 0.848854 3.253136 18 1 0 0.449948 2.023471 2.075439 19 6 0 1.055466 -1.555914 3.523009 20 6 0 3.147822 -1.547863 2.594935 21 8 0 2.405672 -1.282411 3.746446 22 8 0 0.243671 -1.499480 4.392915 23 8 0 4.337041 -1.481894 2.576633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369609 0.000000 3 C 2.384734 2.725861 0.000000 4 C 1.397556 2.384257 1.369938 0.000000 5 H 1.073135 2.121104 3.344277 2.139521 0.000000 6 H 2.138811 3.343019 2.121933 1.073131 2.450291 7 C 2.726414 2.261467 2.977484 3.057809 3.290678 8 H 2.766338 2.510702 3.669983 3.364314 2.972125 9 C 3.060697 2.973708 2.260234 2.728907 3.772947 10 H 3.377108 3.673973 2.503708 2.773207 3.926817 11 H 3.357714 3.789647 1.073960 2.121626 4.225897 12 H 2.122008 1.073541 3.789524 3.357609 2.445945 13 C 2.900478 2.561027 1.518551 2.496767 3.972281 14 H 3.830896 3.333852 2.160071 3.371968 4.899029 15 H 3.412008 3.239921 2.095249 2.918057 4.431697 16 C 2.498187 1.518894 2.559883 2.901614 3.459493 17 H 3.370895 2.160282 3.325824 3.826473 4.266191 18 H 2.926036 2.095594 3.246740 3.423306 3.770409 19 C 3.786165 2.833374 3.787341 4.191319 4.449995 20 C 4.188268 3.771641 2.839571 3.791598 5.046291 21 O 4.444235 3.611075 3.627406 4.450414 5.284450 22 O 4.450497 3.307648 4.821312 5.109730 4.993342 23 O 5.106023 4.801758 3.308865 4.456172 6.000301 6 7 8 9 10 6 H 0.000000 7 C 3.765614 0.000000 8 H 3.905078 1.064085 0.000000 9 C 3.295112 1.373110 2.181779 0.000000 10 H 2.982722 2.180318 2.640528 1.063121 0.000000 11 H 2.445711 3.690542 4.409860 2.637109 2.578833 12 H 4.225096 2.638416 2.593151 3.688015 4.417643 13 C 3.458449 3.260682 4.112543 2.904980 3.566610 14 H 4.266822 3.480745 4.473369 2.966118 3.694006 15 H 3.763522 4.301514 5.089669 3.920078 4.462292 16 C 3.973601 2.907020 3.574896 3.246313 4.101189 17 H 4.893881 2.960247 3.700848 3.451755 4.446483 18 H 4.444973 3.921291 4.469952 4.291165 5.085223 19 C 5.045817 1.481394 2.211733 2.310299 3.304955 20 C 4.461661 2.310462 3.308174 1.481624 2.210649 21 O 5.292782 2.308409 3.280431 2.308489 3.277981 22 O 5.997859 2.435876 2.813783 3.475956 4.441296 23 O 5.009986 3.476190 4.445162 2.436064 2.813807 11 12 13 14 15 11 H 0.000000 12 H 4.845449 0.000000 13 C 2.212166 3.527615 0.000000 14 H 2.495648 4.204835 1.079028 0.000000 15 H 2.571889 4.177964 1.084786 1.731120 0.000000 16 C 3.527374 2.210295 1.558946 2.199439 2.163919 17 H 4.196412 2.496583 2.199093 2.355842 2.882945 18 H 4.186565 2.565257 2.163531 2.876479 2.248329 19 C 4.476536 2.969210 3.489313 3.383384 4.534585 20 C 2.985118 4.457401 2.914429 2.427838 3.911508 21 O 4.055485 4.029546 3.198698 2.680807 4.212737 22 O 5.588628 3.059902 4.331855 4.247065 5.297938 23 O 3.074531 5.565833 3.398786 2.676691 4.213965 16 17 18 19 20 16 C 0.000000 17 H 1.078909 0.000000 18 H 1.084751 1.730786 0.000000 19 C 2.918223 2.423198 3.908211 0.000000 20 C 3.459894 3.332159 4.505866 2.288960 0.000000 21 O 3.179926 2.639689 4.188792 1.395630 1.395432 22 O 3.417080 2.698635 4.221899 1.191190 3.416016 23 O 4.292438 4.184356 5.258163 3.416115 1.191188 21 22 23 21 O 0.000000 22 O 2.267001 0.000000 23 O 2.266813 4.478266 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.289597 -0.727902 -0.645029 2 6 0 -1.356418 -1.371186 0.123860 3 6 0 -1.389201 1.354272 0.090360 4 6 0 -2.305570 0.669443 -0.663302 5 1 0 -2.838100 -1.270910 -1.390618 6 1 0 -2.864920 1.179002 -1.424280 7 6 0 0.391299 -0.690737 -1.139748 8 1 0 0.083617 -1.330493 -1.932415 9 6 0 0.380519 0.682322 -1.144642 10 1 0 0.069209 1.309969 -1.944248 11 1 0 -1.272409 2.414045 -0.038610 12 1 0 -1.214617 -2.430652 0.024284 13 6 0 -0.954790 0.793078 1.432874 14 1 0 -0.011123 1.211128 1.747561 15 1 0 -1.692601 1.133194 2.151704 16 6 0 -0.928372 -0.765556 1.449390 17 1 0 0.031852 -1.144269 1.763382 18 1 0 -1.646964 -1.114450 2.183273 19 6 0 1.448317 -1.137025 -0.202695 20 6 0 1.427464 1.151835 -0.207266 21 8 0 1.967777 0.013547 0.392392 22 8 0 1.838095 -2.227544 0.076186 23 8 0 1.795898 2.250517 0.068567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023642 0.9008510 0.6865291 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2883860795 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603586493 A.U. after 17 cycles Convg = 0.4640D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098032 -0.000031578 -0.000224993 2 6 0.000277256 0.000220207 0.000208635 3 6 -0.000125613 -0.000064409 -0.000118604 4 6 -0.000043331 -0.000154081 -0.000120774 5 1 0.000036644 -0.000001314 -0.000083503 6 1 0.000039528 0.000026191 -0.000035550 7 6 -0.000197251 -0.000021406 -0.000076133 8 1 0.000501624 0.000314271 0.000248794 9 6 -0.000033893 -0.000302449 0.000003128 10 1 0.000098412 0.000009734 -0.000203514 11 1 0.000063962 0.000107017 0.000126008 12 1 -0.000300640 -0.000145614 0.000115568 13 6 -0.000013793 0.000011220 0.000080995 14 1 0.000018890 -0.000019963 -0.000014989 15 1 -0.000021173 0.000016143 0.000027888 16 6 0.000007677 0.000022337 0.000056134 17 1 0.000067924 0.000075363 0.000012569 18 1 -0.000009228 -0.000000212 -0.000011449 19 6 -0.000166141 -0.000004760 0.000119922 20 6 -0.000038924 -0.000103826 0.000015561 21 8 -0.000089658 0.000030235 -0.000061608 22 8 0.000050599 0.000014935 -0.000051753 23 8 -0.000024837 0.000001961 -0.000012331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501624 RMS 0.000130275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000549919 RMS 0.000069238 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 18 20 21 22 33 34 36 37 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03926 0.00073 0.00264 0.00661 0.00915 Eigenvalues --- 0.01160 0.01288 0.01351 0.01485 0.01726 Eigenvalues --- 0.01753 0.02107 0.02543 0.02702 0.03175 Eigenvalues --- 0.03358 0.03658 0.03867 0.04060 0.04087 Eigenvalues --- 0.04735 0.04924 0.06496 0.06655 0.06853 Eigenvalues --- 0.07293 0.07597 0.07783 0.08933 0.09058 Eigenvalues --- 0.10011 0.12042 0.12244 0.12610 0.12992 Eigenvalues --- 0.14076 0.16438 0.19738 0.20204 0.22435 Eigenvalues --- 0.23895 0.24143 0.24319 0.25194 0.26062 Eigenvalues --- 0.26533 0.29276 0.29329 0.29789 0.30314 Eigenvalues --- 0.30628 0.30930 0.32042 0.32142 0.35339 Eigenvalues --- 0.35393 0.37403 0.39763 0.43003 0.46365 Eigenvalues --- 0.55954 0.85611 0.87056 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 0.43417 0.42438 0.26403 0.25531 0.22424 R10 D66 D60 D54 D81 1 0.19184 0.14443 -0.13624 0.12552 -0.12102 RFO step: Lambda0=6.101532161D-10 Lambda=-9.16698899D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00734119 RMS(Int)= 0.00002427 Iteration 2 RMS(Cart)= 0.00002848 RMS(Int)= 0.00001047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58819 0.00037 0.00000 0.00082 0.00083 2.58901 R2 2.64100 0.00001 0.00000 -0.00006 -0.00006 2.64094 R3 2.02793 0.00002 0.00000 0.00003 0.00003 2.02796 R4 4.27355 0.00003 0.00000 -0.00049 -0.00051 4.27305 R5 4.74454 -0.00013 0.00000 -0.00754 -0.00753 4.73701 R6 2.02870 0.00028 0.00000 0.00077 0.00079 2.02949 R7 2.87029 0.00005 0.00000 -0.00021 -0.00021 2.87009 R8 2.58881 0.00005 0.00000 0.00024 0.00024 2.58905 R9 4.27122 0.00005 0.00000 0.00056 0.00054 4.27176 R10 4.73132 0.00002 0.00000 0.00486 0.00486 4.73618 R11 2.02949 -0.00001 0.00000 -0.00003 -0.00002 2.02947 R12 2.86965 0.00012 0.00000 0.00052 0.00052 2.87016 R13 2.02792 0.00003 0.00000 0.00004 0.00004 2.02797 R14 2.01083 -0.00055 0.00000 -0.00158 -0.00157 2.00926 R15 2.59480 0.00004 0.00000 0.00004 0.00004 2.59484 R16 4.98588 0.00007 0.00000 -0.00117 -0.00117 4.98472 R17 2.79943 -0.00002 0.00000 0.00006 0.00006 2.79949 R18 2.00901 0.00016 0.00000 0.00028 0.00029 2.00930 R19 4.98341 0.00004 0.00000 0.00049 0.00049 4.98391 R20 2.79986 -0.00006 0.00000 -0.00027 -0.00027 2.79959 R21 2.03907 0.00001 0.00000 -0.00013 -0.00013 2.03894 R22 2.04995 0.00000 0.00000 -0.00002 -0.00002 2.04992 R23 2.94598 -0.00005 0.00000 -0.00022 -0.00022 2.94576 R24 2.03884 0.00000 0.00000 0.00011 0.00011 2.03895 R25 2.04988 0.00000 0.00000 0.00005 0.00005 2.04993 R26 2.63736 -0.00008 0.00000 -0.00019 -0.00019 2.63717 R27 2.25102 -0.00007 0.00000 -0.00003 -0.00003 2.25100 R28 2.63698 0.00003 0.00000 0.00018 0.00018 2.63717 R29 2.25102 -0.00002 0.00000 -0.00004 -0.00004 2.25098 A1 2.07686 -0.00002 0.00000 -0.00007 -0.00008 2.07679 A2 2.09513 0.00011 0.00000 0.00073 0.00073 2.09586 A3 2.08403 -0.00009 0.00000 -0.00059 -0.00058 2.08345 A4 1.64242 -0.00004 0.00000 0.00134 0.00133 1.64374 A5 1.49412 -0.00001 0.00000 0.00475 0.00476 1.49888 A6 2.09607 -0.00006 0.00000 -0.00054 -0.00053 2.09554 A7 2.08824 0.00004 0.00000 -0.00087 -0.00087 2.08737 A8 1.72122 0.00006 0.00000 0.00007 0.00008 1.72130 A9 1.43465 0.00000 0.00000 -0.00400 -0.00399 1.43066 A10 2.14914 -0.00006 0.00000 -0.00038 -0.00040 2.14874 A11 2.02331 0.00003 0.00000 0.00107 0.00106 2.02437 A12 1.64540 0.00003 0.00000 -0.00138 -0.00140 1.64400 A13 1.50448 0.00000 0.00000 -0.00493 -0.00492 1.49955 A14 2.09436 0.00006 0.00000 0.00106 0.00106 2.09543 A15 2.08631 0.00005 0.00000 0.00100 0.00100 2.08731 A16 1.72056 -0.00001 0.00000 0.00066 0.00066 1.72123 A17 1.42683 0.00001 0.00000 0.00358 0.00359 1.43041 A18 2.14749 0.00002 0.00000 0.00117 0.00115 2.14864 A19 2.02610 -0.00011 0.00000 -0.00172 -0.00172 2.02438 A20 2.07714 -0.00007 0.00000 -0.00025 -0.00026 2.07689 A21 2.08288 0.00008 0.00000 0.00061 0.00061 2.08349 A22 2.09602 -0.00001 0.00000 -0.00027 -0.00027 2.09575 A23 1.87214 -0.00001 0.00000 0.00214 0.00211 1.87425 A24 1.67835 -0.00004 0.00000 0.00278 0.00279 1.68114 A25 2.20965 -0.00003 0.00000 -0.00020 -0.00019 2.20947 A26 1.32449 0.00000 0.00000 -0.00660 -0.00659 1.31789 A27 2.09024 -0.00007 0.00000 -0.00035 -0.00036 2.08987 A28 2.28660 0.00005 0.00000 0.00242 0.00237 2.28897 A29 1.88505 0.00009 0.00000 0.00015 0.00015 1.88520 A30 1.52734 -0.00007 0.00000 0.00581 0.00581 1.53316 A31 1.87704 -0.00001 0.00000 -0.00211 -0.00214 1.87490 A32 1.68441 0.00005 0.00000 -0.00256 -0.00256 1.68185 A33 2.20848 0.00008 0.00000 0.00082 0.00084 2.20932 A34 2.29172 -0.00002 0.00000 -0.00200 -0.00205 2.28967 A35 1.88502 -0.00009 0.00000 -0.00009 -0.00009 1.88493 A36 1.31214 -0.00002 0.00000 0.00549 0.00550 1.31764 A37 2.08941 0.00002 0.00000 0.00018 0.00017 2.08958 A38 1.54026 0.00002 0.00000 -0.00609 -0.00609 1.53417 A39 1.94425 -0.00003 0.00000 0.00005 0.00006 1.94431 A40 1.84979 -0.00002 0.00000 0.00014 0.00015 1.84994 A41 1.96459 0.00008 0.00000 0.00045 0.00043 1.96503 A42 1.85469 0.00002 0.00000 -0.00003 -0.00003 1.85466 A43 1.94921 -0.00003 0.00000 -0.00028 -0.00028 1.94893 A44 1.89439 -0.00003 0.00000 -0.00035 -0.00034 1.89405 A45 1.96560 -0.00009 0.00000 -0.00046 -0.00048 1.96513 A46 1.94425 0.00009 0.00000 0.00015 0.00016 1.94441 A47 1.84989 0.00002 0.00000 -0.00012 -0.00012 1.84977 A48 1.94885 -0.00003 0.00000 0.00012 0.00012 1.94896 A49 1.89390 0.00004 0.00000 0.00008 0.00009 1.89399 A50 1.85437 -0.00002 0.00000 0.00026 0.00026 1.85463 A51 1.86182 -0.00008 0.00000 -0.00010 -0.00010 1.86171 A52 2.28812 0.00004 0.00000 0.00005 0.00005 2.28818 A53 2.13308 0.00003 0.00000 0.00004 0.00004 2.13312 A54 1.86187 0.00002 0.00000 -0.00005 -0.00006 1.86182 A55 2.28808 -0.00002 0.00000 0.00003 0.00003 2.28811 A56 2.13306 0.00000 0.00000 0.00002 0.00002 2.13308 A57 1.92318 0.00005 0.00000 0.00008 0.00008 1.92326 D1 -1.17792 -0.00004 0.00000 0.00071 0.00072 -1.17720 D2 -1.59003 0.00008 0.00000 -0.00092 -0.00090 -1.59094 D3 -2.95756 0.00008 0.00000 0.00077 0.00078 -2.95678 D4 0.60825 0.00002 0.00000 0.00142 0.00143 0.60967 D5 1.71400 -0.00006 0.00000 0.00096 0.00096 1.71495 D6 1.30188 0.00006 0.00000 -0.00067 -0.00066 1.30122 D7 -0.06564 0.00006 0.00000 0.00102 0.00102 -0.06463 D8 -2.78302 -0.00001 0.00000 0.00167 0.00167 -2.78136 D9 -0.00224 0.00001 0.00000 0.00216 0.00216 -0.00008 D10 2.89147 0.00003 0.00000 0.00254 0.00253 2.89400 D11 -2.89577 0.00000 0.00000 0.00172 0.00173 -2.89404 D12 -0.00205 0.00002 0.00000 0.00210 0.00210 0.00005 D13 1.02030 0.00003 0.00000 -0.01025 -0.01025 1.01005 D14 2.95844 0.00011 0.00000 -0.00855 -0.00855 2.94989 D15 -1.08855 -0.00002 0.00000 -0.00967 -0.00967 -1.09822 D16 0.84958 0.00006 0.00000 -0.00796 -0.00796 0.84162 D17 -0.56548 0.00000 0.00000 -0.00773 -0.00773 -0.57322 D18 -2.77074 0.00003 0.00000 -0.00765 -0.00764 -2.77838 D19 1.50281 0.00001 0.00000 -0.00797 -0.00796 1.49485 D20 1.17568 0.00000 0.00000 -0.00632 -0.00634 1.16934 D21 -1.02958 0.00003 0.00000 -0.00624 -0.00625 -1.03583 D22 -3.03921 0.00001 0.00000 -0.00656 -0.00657 -3.04578 D23 1.27486 -0.00003 0.00000 -0.00199 -0.00200 1.27286 D24 -0.93040 0.00001 0.00000 -0.00191 -0.00191 -0.93231 D25 -2.94002 -0.00002 0.00000 -0.00223 -0.00223 -2.94226 D26 2.98323 -0.00004 0.00000 -0.00675 -0.00676 2.97647 D27 0.77797 0.00000 0.00000 -0.00666 -0.00667 0.77130 D28 -1.23166 -0.00003 0.00000 -0.00698 -0.00699 -1.23865 D29 1.17628 0.00002 0.00000 0.00101 0.00100 1.17728 D30 -1.71553 -0.00001 0.00000 0.00050 0.00050 -1.71503 D31 1.59190 0.00005 0.00000 -0.00063 -0.00065 1.59126 D32 -1.29991 0.00002 0.00000 -0.00114 -0.00115 -1.30106 D33 2.95688 0.00005 0.00000 0.00038 0.00037 2.95725 D34 0.06506 0.00002 0.00000 -0.00013 -0.00013 0.06493 D35 -0.61051 0.00001 0.00000 0.00086 0.00086 -0.60965 D36 2.78086 -0.00003 0.00000 0.00036 0.00036 2.78122 D37 -0.99824 -0.00008 0.00000 -0.01071 -0.01071 -1.00895 D38 -2.93982 -0.00001 0.00000 -0.00911 -0.00911 -2.94893 D39 1.10917 -0.00003 0.00000 -0.00988 -0.00988 1.09930 D40 -0.83240 0.00005 0.00000 -0.00828 -0.00828 -0.84068 D41 2.78554 0.00004 0.00000 -0.00709 -0.00710 2.77845 D42 -1.48768 0.00004 0.00000 -0.00702 -0.00702 -1.49471 D43 0.58059 0.00004 0.00000 -0.00711 -0.00711 0.57348 D44 1.04175 0.00001 0.00000 -0.00611 -0.00610 1.03565 D45 3.05171 0.00000 0.00000 -0.00604 -0.00603 3.04568 D46 -1.16320 0.00000 0.00000 -0.00613 -0.00612 -1.16932 D47 0.93335 -0.00002 0.00000 -0.00182 -0.00182 0.93153 D48 2.94331 -0.00003 0.00000 -0.00175 -0.00174 2.94157 D49 -1.27160 -0.00002 0.00000 -0.00184 -0.00183 -1.27343 D50 -0.76570 0.00004 0.00000 -0.00600 -0.00599 -0.77170 D51 1.24426 0.00003 0.00000 -0.00593 -0.00592 1.23834 D52 -2.97065 0.00004 0.00000 -0.00602 -0.00601 -2.97666 D53 -0.01204 -0.00003 0.00000 0.01146 0.01146 -0.00058 D54 -1.82762 0.00001 0.00000 0.00969 0.00969 -1.81793 D55 -0.02752 0.00005 0.00000 0.01767 0.01765 -0.00987 D56 1.78855 -0.00001 0.00000 0.00768 0.00768 1.79623 D57 1.80765 0.00001 0.00000 0.00841 0.00840 1.81606 D58 -0.00793 0.00005 0.00000 0.00663 0.00663 -0.00130 D59 1.79217 0.00009 0.00000 0.01461 0.01459 1.80677 D60 -2.67494 0.00003 0.00000 0.00462 0.00462 -2.67032 D61 -0.00906 -0.00001 0.00000 0.01715 0.01716 0.00810 D62 -1.82464 0.00004 0.00000 0.01537 0.01539 -1.80925 D63 -0.02454 0.00008 0.00000 0.02335 0.02335 -0.00119 D64 1.79153 0.00002 0.00000 0.01336 0.01337 1.80491 D65 -1.80386 -0.00002 0.00000 0.00742 0.00742 -1.79643 D66 2.66375 0.00002 0.00000 0.00565 0.00565 2.66940 D67 -1.81934 0.00006 0.00000 0.01362 0.01361 -1.80572 D68 -0.00326 0.00000 0.00000 0.00364 0.00364 0.00038 D69 -1.85457 0.00001 0.00000 -0.00627 -0.00625 -1.86082 D70 1.26723 0.00001 0.00000 -0.00665 -0.00664 1.26059 D71 2.78226 -0.00001 0.00000 -0.00372 -0.00372 2.77854 D72 -0.37913 -0.00001 0.00000 -0.00410 -0.00410 -0.38323 D73 0.07273 0.00001 0.00000 -0.00285 -0.00286 0.06987 D74 -3.08867 0.00001 0.00000 -0.00323 -0.00324 -3.09191 D75 -2.24112 -0.00004 0.00000 -0.00783 -0.00781 -2.24893 D76 0.88067 -0.00004 0.00000 -0.00821 -0.00819 0.87248 D77 1.86758 -0.00002 0.00000 -0.00646 -0.00647 1.86111 D78 -1.25424 0.00001 0.00000 -0.00605 -0.00606 -1.26030 D79 -0.06735 -0.00001 0.00000 -0.00315 -0.00314 -0.07049 D80 3.09401 0.00002 0.00000 -0.00274 -0.00273 3.09129 D81 -2.77247 -0.00005 0.00000 -0.00521 -0.00521 -2.77768 D82 0.38889 -0.00002 0.00000 -0.00480 -0.00480 0.38410 D83 2.25730 -0.00004 0.00000 -0.00788 -0.00790 2.24940 D84 -0.86452 -0.00001 0.00000 -0.00747 -0.00748 -0.87201 D85 -0.01011 0.00001 0.00000 0.00990 0.00990 -0.00021 D86 2.19268 0.00004 0.00000 0.00984 0.00983 2.20251 D87 -2.05244 0.00001 0.00000 0.01027 0.01027 -2.04217 D88 -2.21240 0.00001 0.00000 0.00970 0.00971 -2.20269 D89 -0.00961 0.00003 0.00000 0.00963 0.00963 0.00003 D90 2.02846 0.00001 0.00000 0.01007 0.01007 2.03853 D91 2.03182 0.00002 0.00000 0.01012 0.01012 2.04194 D92 -2.04858 0.00005 0.00000 0.01005 0.01005 -2.03853 D93 -0.01051 0.00002 0.00000 0.01049 0.01049 -0.00003 D94 -0.11755 -0.00001 0.00000 0.00084 0.00085 -0.11670 D95 3.04168 -0.00001 0.00000 0.00118 0.00119 3.04287 D96 0.11560 0.00002 0.00000 0.00134 0.00133 0.11693 D97 -3.04360 -0.00001 0.00000 0.00098 0.00096 -3.04264 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.029215 0.001800 NO RMS Displacement 0.007341 0.001200 NO Predicted change in Energy=-4.610521D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043895 -0.149901 0.154587 2 6 0 -0.078753 0.075908 1.500319 3 6 0 2.407565 0.067453 0.383346 4 6 0 1.318695 -0.154283 -0.418077 5 1 0 -0.784839 -0.542718 -0.402685 6 1 0 1.450290 -0.550352 -1.406749 7 6 0 0.919026 -1.867159 2.085076 8 1 0 0.071573 -2.413965 1.748427 9 6 0 2.171696 -1.870649 1.522678 10 1 0 2.480858 -2.421596 0.667439 11 1 0 3.398137 -0.098111 0.002916 12 1 0 -1.021803 -0.083371 1.988864 13 6 0 2.295642 1.032745 1.550614 14 1 0 3.062694 0.850442 2.287197 15 1 0 2.493660 2.018472 1.143350 16 6 0 0.873748 1.037421 2.189479 17 1 0 0.914074 0.857536 3.252580 18 1 0 0.443210 2.025243 2.064650 19 6 0 1.064067 -1.549267 3.524706 20 6 0 3.152395 -1.555563 2.587449 21 8 0 2.416680 -1.282937 3.741527 22 8 0 0.256208 -1.484821 4.397695 23 8 0 4.341911 -1.497354 2.564106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370046 0.000000 3 C 2.384640 2.725707 0.000000 4 C 1.397526 2.384553 1.370066 0.000000 5 H 1.073153 2.121952 3.343889 2.139153 0.000000 6 H 2.139178 3.343833 2.121909 1.073154 2.450307 7 C 2.727933 2.261198 2.975627 3.059323 3.293366 8 H 2.768948 2.506716 3.671204 3.369750 2.976960 9 C 3.059442 2.975585 2.260520 2.727646 3.769817 10 H 3.370816 3.671897 2.506281 2.769418 3.916647 11 H 3.358069 3.789626 1.073951 2.122373 4.226047 12 H 2.122430 1.073960 3.789591 3.358024 2.446765 13 C 2.901363 2.560433 1.518825 2.497840 3.973263 14 H 3.829081 3.329831 2.160304 3.371870 4.896925 15 H 3.417725 3.243191 2.095589 2.922235 4.438296 16 C 2.497834 1.518785 2.560380 2.901290 3.459345 17 H 3.371899 2.160340 3.329752 3.828997 4.267081 18 H 2.922164 2.095429 3.243211 3.417710 3.766998 19 C 3.789020 2.836436 3.779803 4.190030 4.456006 20 C 4.190164 3.779400 2.836727 3.789357 5.046639 21 O 4.447473 3.618931 3.619533 4.447666 5.288870 22 O 4.453207 3.308000 4.811745 5.107922 5.001499 23 O 5.108263 4.811348 3.308479 4.453885 5.999729 6 7 8 9 10 6 H 0.000000 7 C 3.769492 0.000000 8 H 3.915233 1.063253 0.000000 9 C 3.293198 1.373130 2.180980 0.000000 10 H 2.977563 2.180920 2.640691 1.063276 0.000000 11 H 2.446586 3.689297 4.413164 2.637371 2.584874 12 H 4.226051 2.637798 2.585526 3.689191 4.413852 13 C 3.459308 3.254253 4.106753 2.906173 3.570262 14 H 4.267002 3.467207 4.460205 2.963563 3.697077 15 H 3.767025 4.297028 5.087152 3.920818 4.465518 16 C 3.973195 2.906809 3.570725 3.253638 4.106605 17 H 4.896838 2.964297 3.697973 3.466579 4.459873 18 H 4.438301 3.921431 4.465947 4.296438 5.087100 19 C 5.046409 1.481427 2.210862 2.310464 3.306392 20 C 4.456593 2.310282 3.306399 1.481482 2.210749 21 O 5.289172 2.308270 3.278902 2.308401 3.278823 22 O 5.999219 2.435922 2.813542 3.476159 4.443132 23 O 5.002597 3.475969 4.443118 2.435930 2.813376 11 12 13 14 15 11 H 0.000000 12 H 4.845625 0.000000 13 C 2.211267 3.527495 0.000000 14 H 2.496039 4.200492 1.078961 0.000000 15 H 2.568772 4.182239 1.084773 1.731034 0.000000 16 C 3.527467 2.211230 1.558830 2.199089 2.163553 17 H 4.200493 2.495978 2.199117 2.355543 2.879534 18 H 4.182221 2.568708 2.163513 2.879477 2.247929 19 C 4.467297 2.976325 3.475715 3.359247 4.521432 20 C 2.977309 4.466495 2.916914 2.426326 3.910636 21 O 4.042806 4.041528 3.190161 2.661525 4.201874 22 O 5.577523 3.065916 4.313154 4.217111 5.279206 23 O 3.067293 5.576709 3.408194 2.687977 4.218485 16 17 18 19 20 16 C 0.000000 17 H 1.078967 0.000000 18 H 1.084776 1.731021 0.000000 19 C 2.917191 2.426777 3.910799 0.000000 20 C 3.474791 3.357905 4.520528 2.289018 0.000000 21 O 3.189600 2.660548 4.201257 1.395531 1.395528 22 O 3.408706 2.688998 4.218841 1.191176 3.416123 23 O 4.312028 4.215397 5.278070 3.416096 1.191168 21 22 23 21 O 0.000000 22 O 2.266926 0.000000 23 O 2.266894 4.478300 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297603 -0.699549 -0.654452 2 6 0 -1.372396 -1.362977 0.107703 3 6 0 -1.373121 1.362729 0.106371 4 6 0 -2.297923 0.697977 -0.655160 5 1 0 -2.851638 -1.226429 -1.407512 6 1 0 -2.852223 1.223877 -1.408712 7 6 0 0.386332 -0.686573 -1.142245 8 1 0 0.076239 -1.320417 -1.937601 9 6 0 0.385885 0.686556 -1.142084 10 1 0 0.076370 1.320273 -1.937796 11 1 0 -1.243776 2.422692 -0.008169 12 1 0 -1.242106 -2.422932 -0.005924 13 6 0 -0.942239 0.780071 1.441167 14 1 0 0.009603 1.178884 1.755973 15 1 0 -1.671059 1.124695 2.166969 16 6 0 -0.941681 -0.778758 1.441825 17 1 0 0.010429 -1.176659 1.756991 18 1 0 -1.670252 -1.123234 2.167952 19 6 0 1.438268 -1.144468 -0.205021 20 6 0 1.438008 1.144550 -0.205031 21 8 0 1.967903 0.000105 0.392427 22 8 0 1.817286 -2.239083 0.072581 23 8 0 1.816965 2.239217 0.072417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022558 0.9007114 0.6864800 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2545769163 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603591121 A.U. after 11 cycles Convg = 0.9479D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057250 -0.000024432 0.000049611 2 6 0.000014909 -0.000011287 -0.000043819 3 6 -0.000064046 0.000019799 0.000001539 4 6 0.000086791 0.000003146 -0.000035544 5 1 -0.000003519 0.000003618 0.000005436 6 1 -0.000003642 0.000001730 -0.000000436 7 6 0.000027088 0.000076045 -0.000024814 8 1 -0.000037535 -0.000023273 0.000002816 9 6 -0.000023556 -0.000055353 0.000072112 10 1 0.000016677 0.000001744 -0.000036884 11 1 0.000017967 -0.000002638 -0.000002076 12 1 -0.000013030 0.000007274 -0.000000139 13 6 0.000001118 -0.000034709 0.000007713 14 1 0.000020950 0.000012106 0.000009911 15 1 0.000010734 -0.000009865 -0.000002391 16 6 0.000002237 -0.000008373 0.000010000 17 1 -0.000001373 0.000000074 0.000017434 18 1 -0.000006479 -0.000004127 0.000014612 19 6 -0.000005217 0.000007022 0.000001206 20 6 0.000027348 0.000032007 0.000005562 21 8 -0.000012917 0.000018950 -0.000039059 22 8 0.000008955 -0.000005298 -0.000009953 23 8 -0.000006209 -0.000004162 -0.000002837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086791 RMS 0.000026706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065411 RMS 0.000011378 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 18 20 21 22 33 34 36 37 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03977 0.00063 0.00276 0.00547 0.00721 Eigenvalues --- 0.01131 0.01264 0.01339 0.01436 0.01717 Eigenvalues --- 0.01740 0.02090 0.02539 0.02714 0.03168 Eigenvalues --- 0.03361 0.03631 0.03879 0.04064 0.04104 Eigenvalues --- 0.04827 0.04917 0.06496 0.06669 0.06828 Eigenvalues --- 0.07294 0.07604 0.07785 0.08979 0.09056 Eigenvalues --- 0.09974 0.12042 0.12271 0.12607 0.12956 Eigenvalues --- 0.14078 0.16440 0.19742 0.20227 0.22497 Eigenvalues --- 0.23929 0.24283 0.24336 0.25196 0.26053 Eigenvalues --- 0.26545 0.29280 0.29336 0.29791 0.30400 Eigenvalues --- 0.30680 0.30930 0.32096 0.32459 0.35345 Eigenvalues --- 0.35400 0.37405 0.40024 0.43026 0.46384 Eigenvalues --- 0.55946 0.85611 0.87058 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 0.43133 0.42748 0.27631 0.25152 0.21865 R10 D66 D60 D54 D62 1 0.18739 0.14022 -0.13556 0.12597 0.12060 RFO step: Lambda0=4.417403318D-10 Lambda=-2.74496542D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055864 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58901 -0.00002 0.00000 -0.00002 -0.00002 2.58899 R2 2.64094 0.00007 0.00000 0.00013 0.00013 2.64107 R3 2.02796 0.00000 0.00000 -0.00001 -0.00001 2.02796 R4 4.27305 -0.00003 0.00000 -0.00058 -0.00058 4.27247 R5 4.73701 0.00000 0.00000 -0.00021 -0.00021 4.73680 R6 2.02949 0.00001 0.00000 -0.00001 -0.00001 2.02948 R7 2.87009 0.00001 0.00000 0.00006 0.00006 2.87014 R8 2.58905 -0.00002 0.00000 -0.00007 -0.00007 2.58898 R9 4.27176 -0.00002 0.00000 0.00040 0.00040 4.27217 R10 4.73618 0.00000 0.00000 0.00078 0.00078 4.73697 R11 2.02947 0.00002 0.00000 -0.00001 -0.00001 2.02947 R12 2.87016 0.00000 0.00000 -0.00005 -0.00005 2.87011 R13 2.02797 0.00000 0.00000 -0.00001 -0.00001 2.02796 R14 2.00926 0.00004 0.00000 0.00020 0.00020 2.00945 R15 2.59484 -0.00001 0.00000 0.00001 0.00001 2.59485 R16 4.98472 0.00000 0.00000 -0.00068 -0.00068 4.98404 R17 2.79949 -0.00002 0.00000 0.00001 0.00001 2.79950 R18 2.00930 0.00003 0.00000 0.00016 0.00016 2.00946 R19 4.98391 0.00000 0.00000 0.00034 0.00034 4.98425 R20 2.79959 0.00000 0.00000 -0.00005 -0.00005 2.79954 R21 2.03894 0.00002 0.00000 0.00003 0.00003 2.03897 R22 2.04992 -0.00001 0.00000 0.00000 0.00000 2.04992 R23 2.94576 0.00002 0.00000 0.00001 0.00001 2.94577 R24 2.03895 0.00002 0.00000 0.00003 0.00003 2.03898 R25 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04992 R26 2.63717 0.00000 0.00000 -0.00001 -0.00001 2.63716 R27 2.25100 -0.00001 0.00000 -0.00001 -0.00001 2.25098 R28 2.63717 -0.00002 0.00000 -0.00002 -0.00002 2.63715 R29 2.25098 -0.00001 0.00000 -0.00001 -0.00001 2.25097 A1 2.07679 0.00000 0.00000 -0.00001 -0.00001 2.07677 A2 2.09586 -0.00001 0.00000 -0.00005 -0.00005 2.09581 A3 2.08345 0.00001 0.00000 0.00007 0.00007 2.08352 A4 1.64374 0.00000 0.00000 0.00021 0.00021 1.64395 A5 1.49888 0.00000 0.00000 0.00058 0.00058 1.49945 A6 2.09554 -0.00001 0.00000 0.00004 0.00004 2.09558 A7 2.08737 0.00001 0.00000 0.00003 0.00003 2.08740 A8 1.72130 -0.00002 0.00000 -0.00016 -0.00016 1.72114 A9 1.43066 0.00000 0.00000 -0.00043 -0.00043 1.43023 A10 2.14874 -0.00001 0.00000 -0.00020 -0.00020 2.14854 A11 2.02437 0.00000 0.00000 -0.00006 -0.00006 2.02431 A12 1.64400 0.00001 0.00000 -0.00015 -0.00015 1.64385 A13 1.49955 0.00000 0.00000 -0.00038 -0.00038 1.49917 A14 2.09543 -0.00001 0.00000 0.00003 0.00003 2.09545 A15 2.08731 0.00002 0.00000 0.00013 0.00013 2.08743 A16 1.72123 -0.00002 0.00000 0.00005 0.00005 1.72128 A17 1.43041 0.00000 0.00000 0.00022 0.00022 1.43063 A18 2.14864 -0.00001 0.00000 0.00007 0.00007 2.14871 A19 2.02438 0.00000 0.00000 -0.00011 -0.00011 2.02427 A20 2.07689 -0.00001 0.00000 -0.00007 -0.00007 2.07682 A21 2.08349 0.00000 0.00000 -0.00002 -0.00002 2.08347 A22 2.09575 0.00001 0.00000 0.00006 0.00006 2.09581 A23 1.87425 0.00001 0.00000 0.00027 0.00027 1.87452 A24 1.68114 -0.00002 0.00000 -0.00005 -0.00005 1.68109 A25 2.20947 0.00000 0.00000 0.00007 0.00007 2.20954 A26 1.31789 0.00000 0.00000 -0.00022 -0.00022 1.31767 A27 2.08987 0.00000 0.00000 -0.00014 -0.00015 2.08973 A28 2.28897 0.00001 0.00000 0.00033 0.00033 2.28930 A29 1.88520 0.00000 0.00000 -0.00011 -0.00011 1.88509 A30 1.53316 -0.00001 0.00000 0.00024 0.00024 1.53340 A31 1.87490 0.00000 0.00000 -0.00028 -0.00028 1.87462 A32 1.68185 -0.00002 0.00000 -0.00088 -0.00088 1.68097 A33 2.20932 0.00000 0.00000 0.00022 0.00022 2.20954 A34 2.28967 0.00000 0.00000 -0.00031 -0.00031 2.28936 A35 1.88493 0.00001 0.00000 0.00011 0.00011 1.88504 A36 1.31764 0.00000 0.00000 0.00041 0.00041 1.31805 A37 2.08958 0.00000 0.00000 0.00008 0.00008 2.08966 A38 1.53417 -0.00002 0.00000 -0.00103 -0.00103 1.53314 A39 1.94431 0.00000 0.00000 0.00018 0.00018 1.94449 A40 1.84994 -0.00001 0.00000 -0.00020 -0.00020 1.84974 A41 1.96503 0.00000 0.00000 0.00001 0.00001 1.96504 A42 1.85466 0.00000 0.00000 -0.00014 -0.00014 1.85451 A43 1.94893 0.00001 0.00000 0.00011 0.00011 1.94904 A44 1.89405 0.00000 0.00000 0.00001 0.00001 1.89406 A45 1.96513 -0.00001 0.00000 -0.00005 -0.00005 1.96507 A46 1.94441 0.00000 0.00000 -0.00003 -0.00003 1.94438 A47 1.84977 0.00000 0.00000 0.00002 0.00002 1.84979 A48 1.94896 0.00001 0.00000 0.00012 0.00012 1.94908 A49 1.89399 0.00000 0.00000 0.00005 0.00005 1.89404 A50 1.85463 -0.00001 0.00000 -0.00011 -0.00011 1.85451 A51 1.86171 0.00000 0.00000 0.00000 0.00000 1.86172 A52 2.28818 0.00000 0.00000 -0.00001 -0.00001 2.28816 A53 2.13312 0.00000 0.00000 0.00001 0.00001 2.13313 A54 1.86182 -0.00002 0.00000 -0.00010 -0.00010 1.86172 A55 2.28811 0.00001 0.00000 0.00005 0.00005 2.28816 A56 2.13308 0.00001 0.00000 0.00005 0.00004 2.13313 A57 1.92326 0.00001 0.00000 0.00002 0.00002 1.92328 D1 -1.17720 0.00001 0.00000 0.00002 0.00002 -1.17719 D2 -1.59094 0.00000 0.00000 -0.00018 -0.00018 -1.59112 D3 -2.95678 -0.00001 0.00000 -0.00002 -0.00002 -2.95680 D4 0.60967 -0.00001 0.00000 -0.00004 -0.00004 0.60964 D5 1.71495 0.00001 0.00000 0.00006 0.00006 1.71501 D6 1.30122 0.00000 0.00000 -0.00014 -0.00014 1.30108 D7 -0.06463 0.00000 0.00000 0.00002 0.00002 -0.06461 D8 -2.78136 -0.00001 0.00000 0.00000 0.00000 -2.78135 D9 -0.00008 0.00000 0.00000 0.00011 0.00011 0.00002 D10 2.89400 0.00000 0.00000 -0.00001 -0.00001 2.89399 D11 -2.89404 0.00000 0.00000 0.00009 0.00009 -2.89395 D12 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00001 D13 1.01005 0.00000 0.00000 -0.00082 -0.00082 1.00923 D14 2.94989 0.00000 0.00000 -0.00089 -0.00089 2.94900 D15 -1.09822 -0.00001 0.00000 -0.00087 -0.00087 -1.09909 D16 0.84162 -0.00002 0.00000 -0.00094 -0.00094 0.84069 D17 -0.57322 0.00001 0.00000 -0.00019 -0.00019 -0.57341 D18 -2.77838 0.00000 0.00000 -0.00028 -0.00028 -2.77867 D19 1.49485 0.00001 0.00000 -0.00015 -0.00015 1.49471 D20 1.16934 0.00000 0.00000 -0.00003 -0.00003 1.16931 D21 -1.03583 0.00000 0.00000 -0.00012 -0.00012 -1.03595 D22 -3.04578 0.00000 0.00000 0.00001 0.00001 -3.04576 D23 1.27286 0.00001 0.00000 0.00051 0.00051 1.27337 D24 -0.93231 0.00001 0.00000 0.00041 0.00041 -0.93190 D25 -2.94226 0.00001 0.00000 0.00055 0.00055 -2.94171 D26 2.97647 0.00001 0.00000 -0.00023 -0.00023 2.97624 D27 0.77130 0.00000 0.00000 -0.00032 -0.00032 0.77098 D28 -1.23865 0.00001 0.00000 -0.00018 -0.00018 -1.23883 D29 1.17728 -0.00001 0.00000 0.00002 0.00002 1.17730 D30 -1.71503 -0.00001 0.00000 0.00015 0.00015 -1.71488 D31 1.59126 0.00000 0.00000 -0.00011 -0.00011 1.59115 D32 -1.30106 0.00000 0.00000 0.00003 0.00003 -1.30103 D33 2.95725 0.00000 0.00000 -0.00009 -0.00009 2.95716 D34 0.06493 0.00000 0.00000 0.00005 0.00005 0.06498 D35 -0.60965 0.00001 0.00000 0.00002 0.00002 -0.60963 D36 2.78122 0.00001 0.00000 0.00015 0.00015 2.78137 D37 -1.00895 0.00000 0.00000 -0.00089 -0.00089 -1.00984 D38 -2.94893 -0.00001 0.00000 -0.00061 -0.00061 -2.94954 D39 1.09930 0.00001 0.00000 -0.00078 -0.00078 1.09852 D40 -0.84068 0.00001 0.00000 -0.00050 -0.00050 -0.84119 D41 2.77845 0.00000 0.00000 0.00008 0.00008 2.77853 D42 -1.49471 0.00000 0.00000 -0.00011 -0.00011 -1.49482 D43 0.57348 -0.00001 0.00000 -0.00022 -0.00022 0.57326 D44 1.03565 0.00000 0.00000 0.00019 0.00019 1.03584 D45 3.04568 -0.00001 0.00000 0.00000 0.00000 3.04568 D46 -1.16932 -0.00001 0.00000 -0.00011 -0.00011 -1.16943 D47 0.93153 0.00000 0.00000 0.00047 0.00047 0.93200 D48 2.94157 -0.00001 0.00000 0.00027 0.00027 2.94184 D49 -1.27343 -0.00001 0.00000 0.00016 0.00017 -1.27327 D50 -0.77170 0.00001 0.00000 0.00021 0.00021 -0.77149 D51 1.23834 0.00000 0.00000 0.00001 0.00001 1.23835 D52 -2.97666 0.00000 0.00000 -0.00009 -0.00009 -2.97676 D53 -0.00058 0.00000 0.00000 0.00092 0.00092 0.00034 D54 -1.81793 0.00000 0.00000 0.00079 0.00079 -1.81714 D55 -0.00987 0.00000 0.00000 0.00140 0.00140 -0.00847 D56 1.79623 -0.00002 0.00000 -0.00013 -0.00013 1.79610 D57 1.81606 0.00001 0.00000 0.00136 0.00136 1.81742 D58 -0.00130 0.00001 0.00000 0.00123 0.00123 -0.00006 D59 1.80677 0.00001 0.00000 0.00184 0.00184 1.80860 D60 -2.67032 -0.00001 0.00000 0.00031 0.00031 -2.67001 D61 0.00810 0.00000 0.00000 0.00133 0.00133 0.00943 D62 -1.80925 0.00000 0.00000 0.00120 0.00120 -1.80805 D63 -0.00119 0.00000 0.00000 0.00180 0.00180 0.00061 D64 1.80491 -0.00002 0.00000 0.00028 0.00028 1.80519 D65 -1.79643 0.00001 0.00000 0.00091 0.00091 -1.79552 D66 2.66940 0.00001 0.00000 0.00078 0.00078 2.67018 D67 -1.80572 0.00001 0.00000 0.00138 0.00138 -1.80434 D68 0.00038 -0.00001 0.00000 -0.00015 -0.00015 0.00023 D69 -1.86082 0.00000 0.00000 0.00019 0.00019 -1.86063 D70 1.26059 0.00000 0.00000 0.00020 0.00020 1.26079 D71 2.77854 0.00001 0.00000 0.00009 0.00009 2.77863 D72 -0.38323 0.00000 0.00000 0.00010 0.00010 -0.38313 D73 0.06987 0.00001 0.00000 0.00044 0.00044 0.07030 D74 -3.09191 0.00000 0.00000 0.00045 0.00045 -3.09146 D75 -2.24893 0.00000 0.00000 0.00001 0.00001 -2.24892 D76 0.87248 0.00000 0.00000 0.00002 0.00002 0.87251 D77 1.86111 -0.00001 0.00000 -0.00081 -0.00082 1.86029 D78 -1.26030 0.00000 0.00000 -0.00092 -0.00092 -1.26122 D79 -0.07049 0.00000 0.00000 -0.00019 -0.00019 -0.07069 D80 3.09129 0.00001 0.00000 -0.00030 -0.00030 3.09098 D81 -2.77768 -0.00001 0.00000 -0.00109 -0.00109 -2.77877 D82 0.38410 -0.00001 0.00000 -0.00120 -0.00120 0.38290 D83 2.24940 0.00000 0.00000 -0.00092 -0.00092 2.24848 D84 -0.87201 0.00000 0.00000 -0.00103 -0.00103 -0.87303 D85 -0.00021 0.00000 0.00000 0.00031 0.00031 0.00010 D86 2.20251 0.00001 0.00000 0.00032 0.00032 2.20283 D87 -2.04217 0.00001 0.00000 0.00028 0.00028 -2.04189 D88 -2.20269 -0.00001 0.00000 -0.00003 -0.00003 -2.20272 D89 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D90 2.03853 0.00000 0.00000 -0.00006 -0.00006 2.03848 D91 2.04194 -0.00001 0.00000 0.00007 0.00007 2.04201 D92 -2.03853 0.00000 0.00000 0.00009 0.00009 -2.03844 D93 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00003 D94 -0.11670 -0.00001 0.00000 -0.00058 -0.00058 -0.11727 D95 3.04287 -0.00001 0.00000 -0.00059 -0.00059 3.04228 D96 0.11693 0.00000 0.00000 0.00048 0.00048 0.11741 D97 -3.04264 0.00000 0.00000 0.00058 0.00058 -3.04206 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002381 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-1.370208D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044085 -0.149994 0.154354 2 6 0 -0.078886 0.075656 1.500072 3 6 0 2.407663 0.067495 0.383731 4 6 0 1.319083 -0.154161 -0.418043 5 1 0 -0.784520 -0.542815 -0.403101 6 1 0 1.450940 -0.550122 -1.406719 7 6 0 0.918835 -1.866968 2.085220 8 1 0 0.071096 -2.414011 1.749342 9 6 0 2.171352 -1.871144 1.522480 10 1 0 2.480175 -2.422087 0.667011 11 1 0 3.398368 -0.097968 0.003615 12 1 0 -1.022008 -0.083757 1.988423 13 6 0 2.295484 1.032462 1.551208 14 1 0 3.062385 0.850179 2.287977 15 1 0 2.493706 2.018198 1.144065 16 6 0 0.873377 1.037183 2.189605 17 1 0 0.913223 0.857327 3.252746 18 1 0 0.442873 2.025003 2.064674 19 6 0 1.064525 -1.548347 3.524627 20 6 0 3.152529 -1.555615 2.586644 21 8 0 2.417211 -1.281784 3.740678 22 8 0 0.257069 -1.483561 4.397953 23 8 0 4.342063 -1.497996 2.562934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370035 0.000000 3 C 2.384621 2.725657 0.000000 4 C 1.397597 2.384596 1.370029 0.000000 5 H 1.073149 2.121907 3.343892 2.139257 0.000000 6 H 2.139227 3.343859 2.121904 1.073150 2.450425 7 C 2.727899 2.260892 2.975537 3.059449 3.293408 8 H 2.769565 2.506605 3.671826 3.370749 2.977661 9 C 3.059313 2.975585 2.260733 2.727641 3.769549 10 H 3.370424 3.671716 2.506696 2.769289 3.915997 11 H 3.358072 3.789568 1.073948 2.122352 4.226092 12 H 2.122439 1.073954 3.789532 3.358085 2.446737 13 C 2.901415 2.560416 1.518798 2.497876 3.973317 14 H 3.829208 3.329905 2.160419 3.371995 4.897042 15 H 3.417782 3.243215 2.095413 2.922168 4.438387 16 C 2.497872 1.518814 2.560373 2.901342 3.459356 17 H 3.371962 2.160360 3.329929 3.829167 4.267077 18 H 2.922152 2.095463 3.243117 3.417658 3.766975 19 C 3.788856 2.836124 3.778914 4.189654 4.456131 20 C 4.189777 3.779382 2.835866 3.788633 5.046255 21 O 4.446842 3.618489 3.617974 4.446614 5.288484 22 O 4.453302 3.307830 4.810905 5.107739 5.002003 23 O 5.107933 4.811533 3.307808 4.453147 5.999299 6 7 8 9 10 6 H 0.000000 7 C 3.769729 0.000000 8 H 3.916475 1.063358 0.000000 9 C 3.293068 1.373133 2.181111 0.000000 10 H 2.977235 2.181113 2.641054 1.063361 0.000000 11 H 2.446621 3.689245 4.413882 2.637550 2.585479 12 H 4.226104 2.637438 2.584979 3.689092 4.413524 13 C 3.459358 3.253772 4.106743 2.906400 3.570689 14 H 4.267127 3.466816 4.460143 2.964039 3.697868 15 H 3.766978 4.296570 5.087227 3.920981 4.465859 16 C 3.973243 2.906382 3.570466 3.253946 4.106901 17 H 4.897005 2.963938 3.697438 3.467169 4.460483 18 H 4.438247 3.921021 4.465703 4.296694 5.087305 19 C 5.046181 1.481431 2.210862 2.310380 3.306577 20 C 4.455711 2.310358 3.306530 1.481455 2.210842 21 O 5.288166 2.308271 3.278965 2.308288 3.278976 22 O 5.999238 2.435913 2.813443 3.476068 4.443305 23 O 5.001519 3.476038 4.443216 2.435932 2.813378 11 12 13 14 15 11 H 0.000000 12 H 4.845553 0.000000 13 C 2.211170 3.527443 0.000000 14 H 2.496033 4.200504 1.078978 0.000000 15 H 2.568502 4.182272 1.084773 1.730953 0.000000 16 C 3.527421 2.211213 1.558833 2.199183 2.163564 17 H 4.200641 2.495850 2.199216 2.355786 2.879598 18 H 4.182096 2.568766 2.163551 2.879570 2.247995 19 C 4.466313 2.976334 3.474222 3.357630 4.519942 20 C 2.976107 4.466653 2.916298 2.425938 3.909888 21 O 4.041006 4.041521 3.188155 2.659296 4.199778 22 O 5.576544 3.066158 4.311551 4.215228 5.277561 23 O 3.066065 5.577041 3.408121 2.688327 4.218203 16 17 18 19 20 16 C 0.000000 17 H 1.078983 0.000000 18 H 1.084772 1.730957 0.000000 19 C 2.916125 2.425711 3.909827 0.000000 20 C 3.474878 3.358641 4.520566 2.289023 0.000000 21 O 3.188551 2.660047 4.200219 1.395526 1.395518 22 O 3.407461 2.687340 4.217670 1.191168 3.416098 23 O 4.312573 4.216673 5.278586 3.416086 1.191165 21 22 23 21 O 0.000000 22 O 2.266923 0.000000 23 O 2.266911 4.478245 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.297975 0.698009 -0.654688 2 6 0 1.372985 1.362607 0.106693 3 6 0 1.372027 -1.363050 0.107593 4 6 0 2.297479 -0.699587 -0.654204 5 1 0 2.852478 1.223989 -1.408028 6 1 0 2.851633 -1.226436 -1.407194 7 6 0 -0.385909 0.686459 -1.142606 8 1 0 -0.076019 1.320255 -1.938218 9 6 0 -0.386088 -0.686674 -1.142393 10 1 0 -0.076412 -1.320798 -1.937832 11 1 0 1.241970 -2.423017 -0.006075 12 1 0 1.243313 2.422536 -0.007815 13 6 0 0.940943 -0.779071 1.441715 14 1 0 -0.011220 -1.177046 1.756665 15 1 0 1.669314 -1.123721 2.167956 16 6 0 0.941566 0.779762 1.441222 17 1 0 -0.010265 1.178740 1.755925 18 1 0 1.670233 1.124274 2.167228 19 6 0 -1.437506 1.144716 -0.205172 20 6 0 -1.438054 -1.144306 -0.205030 21 8 0 -1.967063 0.000364 0.392758 22 8 0 -1.816327 2.239443 0.072226 23 8 0 -1.817551 -2.238802 0.072341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022368 0.9009526 0.6866309 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2961258222 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) 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=46074651. SCF Done: E(RHF) = -605.603591233 A.U. after 17 cycles Convg = 0.3846D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022908 -0.000012167 0.000030913 2 6 0.000032633 0.000002495 -0.000022504 3 6 -0.000025585 0.000007462 -0.000009413 4 6 0.000009018 -0.000008414 -0.000007112 5 1 0.000002009 0.000000912 -0.000004245 6 1 0.000000493 0.000006040 -0.000002795 7 6 -0.000008052 -0.000013823 -0.000027883 8 1 0.000029327 0.000022564 0.000009543 9 6 0.000003666 -0.000027464 0.000004735 10 1 -0.000014913 0.000024324 0.000028177 11 1 0.000020185 -0.000009728 -0.000008295 12 1 -0.000022026 0.000010769 -0.000006018 13 6 -0.000003084 0.000003788 0.000005423 14 1 -0.000002589 -0.000002895 0.000001640 15 1 -0.000000183 0.000001855 0.000003534 16 6 -0.000004471 0.000000700 0.000013403 17 1 0.000006330 0.000005949 -0.000004209 18 1 -0.000003347 0.000000325 0.000001034 19 6 0.000006436 -0.000009482 -0.000004219 20 6 -0.000000881 -0.000010205 0.000001246 21 8 -0.000003271 -0.000001807 0.000001165 22 8 0.000001058 0.000001244 -0.000000104 23 8 0.000000153 0.000007559 -0.000004017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032633 RMS 0.000012692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033911 RMS 0.000005435 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 18 20 21 22 33 34 36 37 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03985 -0.00064 0.00275 0.00623 0.00747 Eigenvalues --- 0.01121 0.01258 0.01336 0.01433 0.01705 Eigenvalues --- 0.01732 0.02074 0.02537 0.02717 0.03178 Eigenvalues --- 0.03356 0.03629 0.03880 0.04067 0.04108 Eigenvalues --- 0.04832 0.04916 0.06504 0.06675 0.06826 Eigenvalues --- 0.07291 0.07606 0.07786 0.08981 0.09054 Eigenvalues --- 0.09956 0.12049 0.12276 0.12604 0.12948 Eigenvalues --- 0.14071 0.16439 0.19742 0.20221 0.22520 Eigenvalues --- 0.23944 0.24293 0.24404 0.25196 0.26050 Eigenvalues --- 0.26549 0.29278 0.29338 0.29792 0.30419 Eigenvalues --- 0.30707 0.30935 0.32108 0.32542 0.35346 Eigenvalues --- 0.35403 0.37406 0.40073 0.43054 0.46391 Eigenvalues --- 0.55947 0.85611 0.87059 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 -0.43522 -0.42232 -0.27150 -0.25397 -0.21481 R10 D66 D54 D62 D60 1 -0.18981 -0.14641 -0.13513 -0.13297 0.13032 RFO step: Lambda0=4.147801169D-09 Lambda=-6.35719074D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07780843 RMS(Int)= 0.00345009 Iteration 2 RMS(Cart)= 0.00333916 RMS(Int)= 0.00126630 Iteration 3 RMS(Cart)= 0.00000827 RMS(Int)= 0.00126627 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58899 -0.00002 0.00000 -0.00730 -0.00737 2.58162 R2 2.64107 0.00001 0.00000 -0.00071 -0.00089 2.64019 R3 2.02796 0.00000 0.00000 -0.00004 -0.00004 2.02791 R4 4.27247 0.00001 0.00000 -0.01193 -0.01398 4.25848 R5 4.73680 -0.00001 0.00000 -0.08631 -0.08646 4.65033 R6 2.02948 0.00001 0.00000 0.00783 0.00987 2.03935 R7 2.87014 0.00000 0.00000 -0.00065 -0.00013 2.87001 R8 2.58898 0.00000 0.00000 0.00042 0.00032 2.58929 R9 4.27217 0.00001 0.00000 -0.02774 -0.02956 4.24260 R10 4.73697 -0.00001 0.00000 0.01042 0.01017 4.74714 R11 2.02947 0.00002 0.00000 0.01300 0.01502 2.04449 R12 2.87011 0.00001 0.00000 0.00654 0.00693 2.87704 R13 2.02796 0.00000 0.00000 -0.00001 -0.00001 2.02795 R14 2.00945 -0.00003 0.00000 -0.01051 -0.00897 2.00048 R15 2.59485 -0.00002 0.00000 -0.00340 -0.00414 2.59070 R16 4.98404 0.00001 0.00000 0.03985 0.03997 5.02401 R17 2.79950 0.00000 0.00000 0.00193 0.00193 2.80142 R18 2.00946 -0.00003 0.00000 -0.01679 -0.01526 1.99420 R19 4.98425 0.00001 0.00000 -0.03398 -0.03383 4.95042 R20 2.79954 0.00000 0.00000 -0.00496 -0.00479 2.79476 R21 2.03897 0.00000 0.00000 -0.00071 -0.00071 2.03827 R22 2.04992 0.00000 0.00000 -0.00066 -0.00066 2.04926 R23 2.94577 -0.00001 0.00000 0.00039 0.00161 2.94737 R24 2.03898 0.00000 0.00000 -0.00004 -0.00004 2.03895 R25 2.04992 0.00000 0.00000 0.00056 0.00056 2.05049 R26 2.63716 0.00000 0.00000 0.00013 -0.00016 2.63700 R27 2.25098 0.00000 0.00000 0.00017 0.00017 2.25115 R28 2.63715 0.00000 0.00000 -0.00233 -0.00248 2.63466 R29 2.25097 0.00000 0.00000 -0.00004 -0.00004 2.25093 A1 2.07677 0.00000 0.00000 -0.00055 -0.00091 2.07586 A2 2.09581 0.00001 0.00000 0.00549 0.00565 2.10146 A3 2.08352 0.00000 0.00000 -0.00185 -0.00197 2.08155 A4 1.64395 0.00000 0.00000 0.02268 0.02141 1.66536 A5 1.49945 0.00000 0.00000 0.05791 0.05833 1.55779 A6 2.09558 -0.00001 0.00000 -0.01744 -0.01838 2.07720 A7 2.08740 0.00001 0.00000 -0.00072 -0.00075 2.08665 A8 1.72114 0.00000 0.00000 -0.00962 -0.00962 1.71152 A9 1.43023 0.00000 0.00000 -0.01297 -0.01175 1.41847 A10 2.14854 0.00000 0.00000 -0.01381 -0.01641 2.13214 A11 2.02431 0.00000 0.00000 0.00138 0.00185 2.02616 A12 1.64385 0.00000 0.00000 -0.01088 -0.01228 1.63157 A13 1.49917 0.00000 0.00000 -0.05418 -0.05376 1.44541 A14 2.09545 0.00000 0.00000 -0.00371 -0.00431 2.09114 A15 2.08743 0.00000 0.00000 0.00869 0.00881 2.09624 A16 1.72128 0.00000 0.00000 0.00710 0.00711 1.72839 A17 1.43063 0.00000 0.00000 0.02948 0.03015 1.46078 A18 2.14871 0.00000 0.00000 0.01310 0.01044 2.15915 A19 2.02427 0.00000 0.00000 0.00038 0.00112 2.02540 A20 2.07682 -0.00001 0.00000 -0.00499 -0.00554 2.07128 A21 2.08347 0.00000 0.00000 0.00427 0.00426 2.08774 A22 2.09581 0.00000 0.00000 0.00158 0.00189 2.09770 A23 1.87452 0.00000 0.00000 0.00254 -0.00078 1.87375 A24 1.68109 0.00000 0.00000 0.06018 0.06173 1.74282 A25 2.20954 0.00000 0.00000 -0.00149 -0.00004 2.20950 A26 1.31767 0.00000 0.00000 -0.06885 -0.06755 1.25012 A27 2.08973 0.00000 0.00000 0.00408 0.00282 2.09255 A28 2.28930 0.00000 0.00000 -0.00206 -0.00894 2.28036 A29 1.88509 0.00000 0.00000 -0.00911 -0.00909 1.87600 A30 1.53340 0.00000 0.00000 0.09813 0.09949 1.63289 A31 1.87462 0.00000 0.00000 -0.00290 -0.00616 1.86845 A32 1.68097 0.00000 0.00000 -0.03459 -0.03302 1.64796 A33 2.20954 0.00000 0.00000 -0.00688 -0.00503 2.20451 A34 2.28936 0.00000 0.00000 0.00440 -0.00142 2.28794 A35 1.88504 0.00000 0.00000 0.01044 0.01031 1.89535 A36 1.31805 0.00000 0.00000 0.05259 0.05395 1.37200 A37 2.08966 0.00000 0.00000 0.00051 -0.00080 2.08886 A38 1.53314 0.00000 0.00000 -0.07403 -0.07252 1.46063 A39 1.94449 0.00000 0.00000 0.00366 0.00401 1.94850 A40 1.84974 0.00000 0.00000 0.00435 0.00484 1.85458 A41 1.96504 0.00000 0.00000 -0.00073 -0.00208 1.96296 A42 1.85451 0.00000 0.00000 -0.00027 -0.00053 1.85398 A43 1.94904 0.00000 0.00000 -0.00671 -0.00695 1.94209 A44 1.89406 0.00000 0.00000 0.00027 0.00139 1.89545 A45 1.96507 -0.00001 0.00000 -0.00654 -0.00817 1.95691 A46 1.94438 0.00001 0.00000 -0.00137 -0.00065 1.94373 A47 1.84979 0.00000 0.00000 0.00131 0.00163 1.85142 A48 1.94908 0.00000 0.00000 0.00178 0.00147 1.95055 A49 1.89404 0.00000 0.00000 0.00513 0.00645 1.90049 A50 1.85451 0.00000 0.00000 0.00033 0.00004 1.85455 A51 1.86172 0.00000 0.00000 0.00468 0.00446 1.86618 A52 2.28816 0.00000 0.00000 -0.00123 -0.00110 2.28707 A53 2.13313 0.00000 0.00000 -0.00342 -0.00334 2.12979 A54 1.86172 0.00000 0.00000 -0.00449 -0.00454 1.85718 A55 2.28816 0.00000 0.00000 0.00050 0.00052 2.28868 A56 2.13313 0.00000 0.00000 0.00371 0.00362 2.13674 A57 1.92328 0.00000 0.00000 0.00068 0.00065 1.92393 D1 -1.17719 0.00000 0.00000 0.00058 0.00169 -1.17549 D2 -1.59112 0.00000 0.00000 -0.01820 -0.01621 -1.60733 D3 -2.95680 0.00000 0.00000 -0.04148 -0.03959 -2.99639 D4 0.60964 0.00000 0.00000 0.00276 0.00313 0.61276 D5 1.71501 0.00000 0.00000 0.01423 0.01425 1.72926 D6 1.30108 0.00000 0.00000 -0.00455 -0.00365 1.29742 D7 -0.06461 0.00000 0.00000 -0.02784 -0.02703 -0.09163 D8 -2.78135 0.00000 0.00000 0.01641 0.01569 -2.76566 D9 0.00002 0.00000 0.00000 0.03525 0.03520 0.03523 D10 2.89399 0.00000 0.00000 0.03935 0.03823 2.93222 D11 -2.89395 0.00000 0.00000 0.02064 0.02168 -2.87227 D12 0.00001 0.00000 0.00000 0.02473 0.02471 0.02473 D13 1.00923 0.00001 0.00000 -0.11464 -0.11460 0.89462 D14 2.94900 0.00001 0.00000 -0.10102 -0.10043 2.84858 D15 -1.09909 0.00000 0.00000 -0.11720 -0.11678 -1.21587 D16 0.84069 0.00000 0.00000 -0.10359 -0.10261 0.73808 D17 -0.57341 0.00000 0.00000 -0.06433 -0.06472 -0.63812 D18 -2.77867 0.00000 0.00000 -0.06044 -0.05973 -2.83840 D19 1.49471 0.00000 0.00000 -0.06089 -0.06038 1.43433 D20 1.16931 0.00000 0.00000 -0.04361 -0.04551 1.12380 D21 -1.03595 0.00000 0.00000 -0.03971 -0.04052 -1.07648 D22 -3.04576 0.00000 0.00000 -0.04016 -0.04117 -3.08693 D23 1.27337 0.00000 0.00000 0.00679 0.00508 1.27845 D24 -0.93190 0.00000 0.00000 0.01069 0.01006 -0.92183 D25 -2.94171 0.00000 0.00000 0.01024 0.00942 -2.93229 D26 2.97624 0.00000 0.00000 -0.01740 -0.01844 2.95780 D27 0.77098 0.00000 0.00000 -0.01350 -0.01346 0.75752 D28 -1.23883 0.00000 0.00000 -0.01395 -0.01410 -1.25293 D29 1.17730 0.00000 0.00000 -0.00479 -0.00595 1.17134 D30 -1.71488 0.00000 0.00000 -0.00929 -0.00934 -1.72422 D31 1.59115 0.00000 0.00000 -0.02509 -0.02777 1.56338 D32 -1.30103 0.00000 0.00000 -0.02959 -0.03116 -1.33219 D33 2.95716 0.00000 0.00000 -0.02266 -0.02411 2.93305 D34 0.06498 0.00000 0.00000 -0.02717 -0.02749 0.03749 D35 -0.60963 0.00000 0.00000 -0.00831 -0.00859 -0.61822 D36 2.78137 0.00000 0.00000 -0.01282 -0.01197 2.76940 D37 -1.00984 0.00000 0.00000 -0.11583 -0.11596 -1.12580 D38 -2.94954 -0.00001 0.00000 -0.11325 -0.11347 -3.06301 D39 1.09852 0.00000 0.00000 -0.10805 -0.10842 0.99010 D40 -0.84119 0.00000 0.00000 -0.10548 -0.10593 -0.94711 D41 2.77853 0.00000 0.00000 -0.06070 -0.06157 2.71696 D42 -1.49482 0.00000 0.00000 -0.05672 -0.05740 -1.55222 D43 0.57326 0.00000 0.00000 -0.05406 -0.05381 0.51944 D44 1.03584 0.00000 0.00000 -0.05437 -0.05363 0.98221 D45 3.04568 0.00000 0.00000 -0.05039 -0.04947 2.99621 D46 -1.16943 0.00000 0.00000 -0.04773 -0.04588 -1.21531 D47 0.93200 0.00000 0.00000 -0.00103 -0.00054 0.93146 D48 2.94184 0.00000 0.00000 0.00296 0.00363 2.94547 D49 -1.27327 0.00000 0.00000 0.00561 0.00721 -1.26605 D50 -0.77149 0.00000 0.00000 -0.04800 -0.04799 -0.81948 D51 1.23835 0.00000 0.00000 -0.04401 -0.04382 1.19453 D52 -2.97676 0.00000 0.00000 -0.04136 -0.04024 -3.01699 D53 0.00034 0.00000 0.00000 0.12926 0.12922 0.12956 D54 -1.81714 0.00000 0.00000 0.10343 0.10429 -1.71285 D55 -0.00847 0.00000 0.00000 0.18700 0.18752 0.17904 D56 1.79610 0.00000 0.00000 0.09336 0.09368 1.88978 D57 1.81742 0.00000 0.00000 0.07794 0.07712 1.89453 D58 -0.00006 0.00000 0.00000 0.05212 0.05219 0.05212 D59 1.80860 0.00000 0.00000 0.13568 0.13541 1.94401 D60 -2.67001 0.00000 0.00000 0.04204 0.04157 -2.62844 D61 0.00943 0.00000 0.00000 0.19502 0.19387 0.20330 D62 -1.80805 0.00000 0.00000 0.16920 0.16894 -1.63912 D63 0.00061 0.00000 0.00000 0.25276 0.25216 0.25277 D64 1.80519 0.00000 0.00000 0.15912 0.15832 1.96351 D65 -1.79552 0.00000 0.00000 0.06422 0.06371 -1.73182 D66 2.67018 0.00000 0.00000 0.03839 0.03878 2.70896 D67 -1.80434 0.00000 0.00000 0.12196 0.12200 -1.68234 D68 0.00023 0.00000 0.00000 0.02832 0.02816 0.02840 D69 -1.86063 0.00000 0.00000 -0.05708 -0.05510 -1.91573 D70 1.26079 0.00000 0.00000 -0.05503 -0.05358 1.20721 D71 2.77863 0.00000 0.00000 -0.04716 -0.04679 2.73184 D72 -0.38313 0.00000 0.00000 -0.04511 -0.04527 -0.42840 D73 0.07030 0.00000 0.00000 -0.03311 -0.03384 0.03646 D74 -3.09146 0.00000 0.00000 -0.03107 -0.03232 -3.12378 D75 -2.24892 0.00000 0.00000 -0.06873 -0.06639 -2.31531 D76 0.87251 0.00000 0.00000 -0.06668 -0.06488 0.80763 D77 1.86029 0.00000 0.00000 -0.02758 -0.02966 1.83064 D78 -1.26122 0.00000 0.00000 -0.01152 -0.01291 -1.27413 D79 -0.07069 0.00000 0.00000 -0.01351 -0.01254 -0.08322 D80 3.09098 0.00000 0.00000 0.00255 0.00421 3.09519 D81 -2.77877 0.00000 0.00000 -0.02016 -0.02070 -2.79946 D82 0.38290 0.00000 0.00000 -0.00410 -0.00395 0.37895 D83 2.24848 0.00000 0.00000 -0.03638 -0.03949 2.20899 D84 -0.87303 0.00000 0.00000 -0.02032 -0.02275 -0.89578 D85 0.00010 0.00000 0.00000 0.08275 0.08248 0.08258 D86 2.20283 0.00000 0.00000 0.07714 0.07631 2.27914 D87 -2.04189 0.00000 0.00000 0.08171 0.08120 -1.96068 D88 -2.20272 0.00000 0.00000 0.08382 0.08432 -2.11840 D89 0.00001 0.00000 0.00000 0.07821 0.07815 0.07816 D90 2.03848 0.00000 0.00000 0.08279 0.08304 2.12152 D91 2.04201 0.00000 0.00000 0.08785 0.08810 2.13011 D92 -2.03844 0.00000 0.00000 0.08224 0.08193 -1.95651 D93 0.00003 0.00000 0.00000 0.08681 0.08682 0.08685 D94 -0.11727 0.00000 0.00000 0.02443 0.02604 -0.09123 D95 3.04228 0.00000 0.00000 0.02259 0.02467 3.06695 D96 0.11741 0.00000 0.00000 -0.00823 -0.00985 0.10757 D97 -3.04206 0.00000 0.00000 -0.02257 -0.02482 -3.06688 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.310763 0.001800 NO RMS Displacement 0.078719 0.001200 NO Predicted change in Energy=-1.922824D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064196 -0.171795 0.121712 2 6 0 -0.106159 0.058727 1.457440 3 6 0 2.410935 0.072700 0.437357 4 6 0 1.355988 -0.143897 -0.409761 5 1 0 -0.735832 -0.580461 -0.465269 6 1 0 1.528444 -0.509125 -1.403997 7 6 0 0.918533 -1.831568 2.131989 8 1 0 0.044287 -2.363974 1.862005 9 6 0 2.134995 -1.884550 1.501994 10 1 0 2.363241 -2.431607 0.628922 11 1 0 3.422240 -0.092270 0.090158 12 1 0 -1.080567 -0.095031 1.895060 13 6 0 2.256689 1.013984 1.623989 14 1 0 2.959415 0.782931 2.408959 15 1 0 2.519238 2.002483 1.263556 16 6 0 0.795060 1.054334 2.166779 17 1 0 0.762041 0.921393 3.237013 18 1 0 0.373926 2.034654 1.969301 19 6 0 1.167423 -1.491949 3.553386 20 6 0 3.194639 -1.622007 2.499710 21 8 0 2.543856 -1.309304 3.692398 22 8 0 0.416596 -1.356774 4.468309 23 8 0 4.381444 -1.613723 2.398485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366137 0.000000 3 C 2.380461 2.715976 0.000000 4 C 1.397128 2.380203 1.370196 0.000000 5 H 1.073126 2.121758 3.338187 2.137610 0.000000 6 H 2.141401 3.343980 2.123180 1.073144 2.452191 7 C 2.743347 2.253492 2.953859 3.082222 3.323844 8 H 2.799047 2.460851 3.683480 3.436600 3.034091 9 C 3.021079 2.966662 2.245089 2.700284 3.716506 10 H 3.263376 3.603629 2.512076 2.706851 3.772035 11 H 3.359134 3.787065 1.081897 2.126496 4.223315 12 H 2.112141 1.079178 3.787297 3.354309 2.434264 13 C 2.910315 2.554076 1.522466 2.507606 3.982767 14 H 3.811206 3.290533 2.166211 3.372709 4.875948 15 H 3.472539 3.272383 2.101998 2.959744 4.500657 16 C 2.493964 1.518746 2.562335 2.896369 3.455989 17 H 3.374485 2.159825 3.358155 3.845331 4.266858 18 H 2.894466 2.096847 3.216445 3.372012 3.741326 19 C 3.838790 2.901655 3.701903 4.190386 4.539028 20 C 4.190187 3.847917 2.782000 3.745727 5.032348 21 O 4.493601 3.726813 3.538771 4.426840 5.345443 22 O 4.518990 3.367826 4.719042 5.113618 5.125519 23 O 5.089350 4.880701 3.251608 4.381783 5.954429 6 7 8 9 10 6 H 0.000000 7 C 3.824140 0.000000 8 H 4.038558 1.058609 0.000000 9 C 3.271771 1.370941 2.174974 0.000000 10 H 2.919860 2.169433 2.627282 1.055283 0.000000 11 H 2.448006 3.669167 4.439667 2.619647 2.623784 12 H 4.226369 2.658590 2.532685 3.700908 4.350001 13 C 3.466828 3.185262 4.044994 2.903651 3.587981 14 H 4.272671 3.328291 4.324366 2.935593 3.722527 15 H 3.795482 4.244571 5.054648 3.913249 4.481992 16 C 3.966447 2.888752 3.513029 3.297636 4.120192 17 H 4.916577 2.970583 3.633105 3.573319 4.539668 18 H 4.379824 3.907779 4.412267 4.322024 5.069662 19 C 5.066747 1.482450 2.209668 2.301855 3.296275 20 C 4.387897 2.315124 3.298773 1.478923 2.201482 21 O 5.257813 2.312859 3.272692 2.301292 3.267579 22 O 6.036447 2.436342 2.818845 3.468496 4.436844 23 O 4.880432 3.479976 4.434142 2.433840 2.805963 11 12 13 14 15 11 H 0.000000 12 H 4.851078 0.000000 13 C 2.221473 3.527134 0.000000 14 H 2.521313 4.166097 1.078604 0.000000 15 H 2.565203 4.213901 1.084423 1.730031 0.000000 16 C 3.539652 2.216494 1.559683 2.194708 2.165084 17 H 4.243450 2.495828 2.200998 2.352297 2.855001 18 H 4.164997 2.580042 2.169287 2.906004 2.258644 19 C 4.363169 3.123281 3.344962 3.113845 4.391102 20 C 2.863187 4.579809 2.931738 2.418118 3.888595 21 O 3.902418 4.223900 3.123852 2.489449 4.107044 22 O 5.459036 3.233436 4.134803 3.909628 5.096681 23 O 2.926306 5.691523 3.466882 2.786796 4.222892 16 17 18 19 20 16 C 0.000000 17 H 1.078964 0.000000 18 H 1.085071 1.731206 0.000000 19 C 2.923164 2.467518 3.946630 0.000000 20 C 3.609934 3.595836 4.648540 2.288396 0.000000 21 O 3.312490 2.891064 4.342778 1.395440 1.394204 22 O 3.354656 2.612560 4.212914 1.191259 3.415151 23 O 4.475977 4.497780 5.436456 3.417390 1.191142 21 22 23 21 O 0.000000 22 O 2.264846 0.000000 23 O 2.267953 4.479979 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354674 0.446617 -0.729096 2 6 0 1.516388 1.282811 -0.047637 3 6 0 1.224486 -1.399740 0.260971 4 6 0 2.220913 -0.933241 -0.555697 5 1 0 2.950507 0.818019 -1.540664 6 1 0 2.732298 -1.603290 -1.219895 7 6 0 -0.347035 0.663269 -1.153099 8 1 0 -0.021374 1.254439 -1.968645 9 6 0 -0.411964 -0.705466 -1.110319 10 1 0 -0.104547 -1.369693 -1.870529 11 1 0 0.977336 -2.453029 0.260235 12 1 0 1.525436 2.336592 -0.280208 13 6 0 0.834778 -0.622493 1.510738 14 1 0 -0.178110 -0.837186 1.812979 15 1 0 1.472816 -0.988834 2.307404 16 6 0 1.065475 0.912096 1.354446 17 1 0 0.196872 1.479368 1.650917 18 1 0 1.868009 1.216114 2.018442 19 6 0 -1.378211 1.187343 -0.225910 20 6 0 -1.503569 -1.097375 -0.192702 21 8 0 -1.986960 0.082626 0.370979 22 8 0 -1.691448 2.304314 0.044935 23 8 0 -1.930950 -2.168868 0.104060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2065307 0.9001157 0.6854881 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6256731367 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603006219 A.U. after 15 cycles Convg = 0.6226D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002331946 0.000657159 -0.005457359 2 6 -0.006654941 0.001418062 0.005946191 3 6 0.007334060 -0.001381720 -0.000455648 4 6 -0.002615940 0.000023886 -0.000084897 5 1 -0.000330885 0.000423904 0.000223300 6 1 0.000183530 -0.000839983 0.000442757 7 6 0.000610919 0.002054432 0.001566465 8 1 -0.002979464 -0.002396526 -0.000476623 9 6 0.002067123 0.002952204 0.001419538 10 1 0.001834898 -0.003684639 -0.005158946 11 1 -0.005054517 0.002023609 0.001950639 12 1 0.004118828 -0.000441691 0.000252776 13 6 -0.000299490 -0.000425058 0.000059414 14 1 -0.000097250 0.000032959 -0.000387759 15 1 -0.000073234 -0.000149012 -0.000504111 16 6 0.000401618 -0.000097645 -0.001311176 17 1 -0.000163272 -0.000854964 0.000165596 18 1 0.000489084 0.000035928 -0.000443407 19 6 -0.001666086 0.000374091 0.000738799 20 6 -0.000238839 0.001195386 0.000099759 21 8 0.000603773 0.000170562 0.000780512 22 8 -0.000030556 -0.000157138 0.000205957 23 8 0.000228695 -0.000933806 0.000428222 ------------------------------------------------------------------- Cartesian Forces: Max 0.007334060 RMS 0.002165049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005635207 RMS 0.000902510 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 19 20 23 25 35 36 40 41 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04071 0.00088 0.00291 0.00539 0.00747 Eigenvalues --- 0.01125 0.01280 0.01342 0.01491 0.01610 Eigenvalues --- 0.01736 0.02087 0.02554 0.02710 0.03200 Eigenvalues --- 0.03326 0.03638 0.03879 0.04066 0.04119 Eigenvalues --- 0.04831 0.04932 0.06562 0.06638 0.06816 Eigenvalues --- 0.07287 0.07619 0.07788 0.08989 0.09092 Eigenvalues --- 0.10016 0.12079 0.12323 0.12654 0.12981 Eigenvalues --- 0.14072 0.16445 0.19742 0.20290 0.22720 Eigenvalues --- 0.24058 0.24233 0.24912 0.25177 0.26029 Eigenvalues --- 0.26547 0.29289 0.29349 0.29794 0.30462 Eigenvalues --- 0.30855 0.30957 0.32130 0.32586 0.35353 Eigenvalues --- 0.35404 0.37416 0.40323 0.43030 0.46513 Eigenvalues --- 0.55996 0.85613 0.87061 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 -0.43088 -0.42926 -0.26815 -0.25427 -0.22642 R10 D66 D60 D54 D81 1 -0.18382 -0.14561 0.13433 -0.12313 0.12177 RFO step: Lambda0=5.155231980D-05 Lambda=-9.95522090D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03887488 RMS(Int)= 0.00074068 Iteration 2 RMS(Cart)= 0.00077345 RMS(Int)= 0.00032486 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00032486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58162 0.00474 0.00000 0.00767 0.00762 2.58925 R2 2.64019 -0.00018 0.00000 0.00085 0.00073 2.64092 R3 2.02791 -0.00004 0.00000 0.00000 0.00000 2.02792 R4 4.25848 0.00006 0.00000 0.02090 0.02039 4.27888 R5 4.65033 0.00088 0.00000 0.05540 0.05528 4.70561 R6 2.03935 -0.00260 0.00000 -0.01170 -0.01120 2.02815 R7 2.87001 -0.00072 0.00000 -0.00131 -0.00116 2.86886 R8 2.58929 0.00209 0.00000 0.00144 0.00137 2.59067 R9 4.24260 -0.00008 0.00000 0.02316 0.02276 4.26537 R10 4.74714 0.00119 0.00000 0.01100 0.01090 4.75803 R11 2.04449 -0.00467 0.00000 -0.01668 -0.01619 2.02830 R12 2.87704 -0.00092 0.00000 -0.00570 -0.00558 2.87147 R13 2.02795 -0.00009 0.00000 -0.00001 -0.00001 2.02794 R14 2.00048 0.00338 0.00000 0.01047 0.01086 2.01134 R15 2.59070 0.00324 0.00000 0.00585 0.00567 2.59637 R16 5.02401 -0.00128 0.00000 -0.02409 -0.02400 5.00001 R17 2.80142 0.00067 0.00000 -0.00104 -0.00106 2.80036 R18 1.99420 0.00564 0.00000 0.01602 0.01643 2.01063 R19 4.95042 -0.00109 0.00000 0.02403 0.02407 4.97448 R20 2.79476 0.00089 0.00000 0.00470 0.00476 2.79952 R21 2.03827 -0.00035 0.00000 -0.00005 -0.00005 2.03822 R22 2.04926 0.00001 0.00000 0.00046 0.00046 2.04972 R23 2.94737 0.00027 0.00000 -0.00250 -0.00213 2.94524 R24 2.03895 0.00027 0.00000 0.00048 0.00048 2.03942 R25 2.05049 -0.00008 0.00000 -0.00038 -0.00038 2.05011 R26 2.63700 0.00080 0.00000 0.00102 0.00094 2.63794 R27 2.25115 0.00016 0.00000 -0.00001 -0.00001 2.25115 R28 2.63466 0.00093 0.00000 0.00205 0.00203 2.63669 R29 2.25093 0.00018 0.00000 0.00002 0.00002 2.25095 A1 2.07586 -0.00015 0.00000 0.00112 0.00104 2.07690 A2 2.10146 -0.00035 0.00000 -0.00464 -0.00461 2.09685 A3 2.08155 0.00049 0.00000 0.00177 0.00173 2.08327 A4 1.66536 0.00031 0.00000 -0.01236 -0.01262 1.65274 A5 1.55779 0.00041 0.00000 -0.02972 -0.02959 1.52819 A6 2.07720 0.00141 0.00000 0.01688 0.01641 2.09361 A7 2.08665 -0.00136 0.00000 -0.00344 -0.00350 2.08316 A8 1.71152 -0.00061 0.00000 0.00315 0.00309 1.71461 A9 1.41847 -0.00022 0.00000 -0.00186 -0.00146 1.41701 A10 2.13214 0.00017 0.00000 0.00827 0.00755 2.13969 A11 2.02616 0.00005 0.00000 0.00054 0.00067 2.02683 A12 1.63157 0.00029 0.00000 0.00521 0.00486 1.63643 A13 1.44541 0.00011 0.00000 0.02603 0.02615 1.47155 A14 2.09114 0.00089 0.00000 0.00566 0.00541 2.09655 A15 2.09624 -0.00074 0.00000 -0.00617 -0.00614 2.09010 A16 1.72839 -0.00056 0.00000 -0.00399 -0.00401 1.72438 A17 1.46078 0.00017 0.00000 -0.01295 -0.01285 1.44794 A18 2.15915 0.00063 0.00000 -0.00387 -0.00452 2.15463 A19 2.02540 -0.00037 0.00000 -0.00261 -0.00233 2.02307 A20 2.07128 0.00061 0.00000 0.00606 0.00595 2.07723 A21 2.08774 -0.00004 0.00000 -0.00342 -0.00345 2.08429 A22 2.09770 -0.00052 0.00000 -0.00318 -0.00311 2.09459 A23 1.87375 -0.00003 0.00000 0.00586 0.00507 1.87882 A24 1.74282 0.00010 0.00000 -0.03538 -0.03492 1.70790 A25 2.20950 0.00025 0.00000 0.00039 0.00071 2.21021 A26 1.25012 0.00027 0.00000 0.03239 0.03266 1.28278 A27 2.09255 -0.00056 0.00000 -0.00396 -0.00431 2.08825 A28 2.28036 -0.00041 0.00000 0.01154 0.00974 2.29009 A29 1.87600 0.00040 0.00000 0.00684 0.00692 1.88292 A30 1.63289 -0.00033 0.00000 -0.05555 -0.05506 1.57783 A31 1.86845 0.00026 0.00000 0.00106 0.00028 1.86873 A32 1.64796 0.00058 0.00000 0.01813 0.01857 1.66653 A33 2.20451 0.00084 0.00000 0.00440 0.00482 2.20933 A34 2.28794 -0.00075 0.00000 -0.00279 -0.00411 2.28383 A35 1.89535 -0.00105 0.00000 -0.00839 -0.00845 1.88691 A36 1.37200 -0.00008 0.00000 -0.02340 -0.02300 1.34899 A37 2.08886 0.00019 0.00000 0.00076 0.00049 2.08934 A38 1.46063 0.00095 0.00000 0.03876 0.03909 1.49972 A39 1.94850 -0.00043 0.00000 -0.00284 -0.00280 1.94570 A40 1.85458 -0.00040 0.00000 -0.00391 -0.00376 1.85082 A41 1.96296 0.00078 0.00000 0.00408 0.00376 1.96671 A42 1.85398 0.00024 0.00000 0.00026 0.00019 1.85417 A43 1.94209 -0.00010 0.00000 0.00304 0.00301 1.94510 A44 1.89545 -0.00012 0.00000 -0.00117 -0.00093 1.89452 A45 1.95691 0.00091 0.00000 0.00726 0.00693 1.96384 A46 1.94373 -0.00067 0.00000 -0.00260 -0.00242 1.94131 A47 1.85142 -0.00009 0.00000 -0.00064 -0.00061 1.85081 A48 1.95055 -0.00013 0.00000 -0.00128 -0.00139 1.94915 A49 1.90049 -0.00049 0.00000 -0.00545 -0.00513 1.89536 A50 1.85455 0.00044 0.00000 0.00233 0.00226 1.85682 A51 1.86618 -0.00022 0.00000 -0.00282 -0.00290 1.86328 A52 2.28707 0.00019 0.00000 0.00113 0.00118 2.28825 A53 2.12979 0.00003 0.00000 0.00169 0.00173 2.13152 A54 1.85718 0.00050 0.00000 0.00377 0.00377 1.86095 A55 2.28868 0.00000 0.00000 -0.00065 -0.00068 2.28800 A56 2.13674 -0.00049 0.00000 -0.00271 -0.00275 2.13399 A57 1.92393 0.00039 0.00000 -0.00003 -0.00002 1.92392 D1 -1.17549 0.00061 0.00000 0.00337 0.00363 -1.17187 D2 -1.60733 -0.00015 0.00000 0.01104 0.01142 -1.59592 D3 -2.99639 0.00003 0.00000 0.03196 0.03259 -2.96380 D4 0.61276 -0.00022 0.00000 -0.00115 -0.00105 0.61171 D5 1.72926 0.00064 0.00000 -0.00475 -0.00477 1.72449 D6 1.29742 -0.00013 0.00000 0.00292 0.00302 1.30044 D7 -0.09163 0.00005 0.00000 0.02384 0.02419 -0.06744 D8 -2.76566 -0.00020 0.00000 -0.00927 -0.00945 -2.77511 D9 0.03523 -0.00035 0.00000 -0.02162 -0.02164 0.01359 D10 2.93222 -0.00017 0.00000 -0.02451 -0.02481 2.90741 D11 -2.87227 -0.00026 0.00000 -0.01271 -0.01244 -2.88471 D12 0.02473 -0.00008 0.00000 -0.01559 -0.01561 0.00912 D13 0.89462 -0.00058 0.00000 0.05433 0.05434 0.94896 D14 2.84858 -0.00012 0.00000 0.04924 0.04932 2.89790 D15 -1.21587 0.00087 0.00000 0.06000 0.06012 -1.15575 D16 0.73808 0.00133 0.00000 0.05491 0.05510 0.79318 D17 -0.63812 0.00033 0.00000 0.03132 0.03119 -0.60694 D18 -2.83840 0.00032 0.00000 0.02941 0.02954 -2.80887 D19 1.43433 0.00019 0.00000 0.02832 0.02841 1.46274 D20 1.12380 -0.00002 0.00000 0.01779 0.01733 1.14113 D21 -1.07648 -0.00004 0.00000 0.01588 0.01568 -1.06080 D22 -3.08693 -0.00017 0.00000 0.01479 0.01455 -3.07238 D23 1.27845 -0.00012 0.00000 -0.00773 -0.00817 1.27028 D24 -0.92183 -0.00014 0.00000 -0.00963 -0.00982 -0.93165 D25 -2.93229 -0.00027 0.00000 -0.01072 -0.01094 -2.94323 D26 2.95780 -0.00028 0.00000 -0.00515 -0.00537 2.95243 D27 0.75752 -0.00030 0.00000 -0.00706 -0.00702 0.75050 D28 -1.25293 -0.00043 0.00000 -0.00815 -0.00814 -1.26108 D29 1.17134 -0.00021 0.00000 0.00922 0.00892 1.18026 D30 -1.72422 -0.00045 0.00000 0.01216 0.01214 -1.71208 D31 1.56338 0.00104 0.00000 0.02192 0.02119 1.58457 D32 -1.33219 0.00080 0.00000 0.02485 0.02442 -1.30777 D33 2.93305 0.00109 0.00000 0.02116 0.02079 2.95384 D34 0.03749 0.00085 0.00000 0.02409 0.02402 0.06151 D35 -0.61822 0.00042 0.00000 0.01192 0.01185 -0.60637 D36 2.76940 0.00017 0.00000 0.01485 0.01507 2.78447 D37 -1.12580 0.00021 0.00000 0.05769 0.05758 -1.06822 D38 -3.06301 0.00106 0.00000 0.05992 0.05981 -3.00320 D39 0.99010 -0.00058 0.00000 0.05185 0.05167 1.04177 D40 -0.94711 0.00028 0.00000 0.05408 0.05391 -0.89321 D41 2.71696 0.00014 0.00000 0.02426 0.02404 2.74100 D42 -1.55222 -0.00003 0.00000 0.02086 0.02069 -1.53153 D43 0.51944 0.00001 0.00000 0.01924 0.01927 0.53872 D44 0.98221 0.00033 0.00000 0.02213 0.02230 1.00451 D45 2.99621 0.00016 0.00000 0.01873 0.01895 3.01516 D46 -1.21531 0.00020 0.00000 0.01711 0.01753 -1.19778 D47 0.93146 0.00012 0.00000 -0.00462 -0.00453 0.92694 D48 2.94547 -0.00005 0.00000 -0.00802 -0.00788 2.93759 D49 -1.26605 -0.00001 0.00000 -0.00964 -0.00929 -1.27535 D50 -0.81948 -0.00022 0.00000 0.01728 0.01726 -0.80221 D51 1.19453 -0.00039 0.00000 0.01388 0.01391 1.20844 D52 -3.01699 -0.00035 0.00000 0.01226 0.01250 -3.00449 D53 0.12956 -0.00001 0.00000 -0.06309 -0.06307 0.06649 D54 -1.71285 0.00029 0.00000 -0.05327 -0.05296 -1.76581 D55 0.17904 0.00033 0.00000 -0.09091 -0.09056 0.08848 D56 1.88978 0.00035 0.00000 -0.04552 -0.04537 1.84441 D57 1.89453 -0.00030 0.00000 -0.03465 -0.03490 1.85964 D58 0.05212 -0.00001 0.00000 -0.02484 -0.02479 0.02733 D59 1.94401 0.00003 0.00000 -0.06247 -0.06239 1.88162 D60 -2.62844 0.00006 0.00000 -0.01708 -0.01719 -2.64563 D61 0.20330 -0.00062 0.00000 -0.09570 -0.09619 0.10710 D62 -1.63912 -0.00032 0.00000 -0.08588 -0.08609 -1.72520 D63 0.25277 -0.00028 0.00000 -0.12352 -0.12369 0.12909 D64 1.96351 -0.00026 0.00000 -0.07813 -0.07849 1.88502 D65 -1.73182 -0.00027 0.00000 -0.02847 -0.02864 -1.76046 D66 2.70896 0.00002 0.00000 -0.01865 -0.01853 2.69042 D67 -1.68234 0.00006 0.00000 -0.05629 -0.05613 -1.73847 D68 0.02840 0.00009 0.00000 -0.01090 -0.01094 0.01746 D69 -1.91573 -0.00033 0.00000 0.01978 0.02026 -1.89547 D70 1.20721 -0.00018 0.00000 0.01995 0.02030 1.22752 D71 2.73184 0.00007 0.00000 0.02070 0.02077 2.75261 D72 -0.42840 0.00022 0.00000 0.02087 0.02082 -0.40758 D73 0.03646 -0.00020 0.00000 0.01386 0.01368 0.05014 D74 -3.12378 -0.00005 0.00000 0.01402 0.01372 -3.11005 D75 -2.31531 0.00027 0.00000 0.02624 0.02680 -2.28851 D76 0.80763 0.00041 0.00000 0.02640 0.02685 0.83448 D77 1.83064 0.00034 0.00000 0.01045 0.00991 1.84055 D78 -1.27413 0.00003 0.00000 -0.00255 -0.00291 -1.27704 D79 -0.08322 0.00004 0.00000 0.00403 0.00427 -0.07895 D80 3.09519 -0.00026 0.00000 -0.00897 -0.00855 3.08664 D81 -2.79946 -0.00013 0.00000 0.00983 0.00968 -2.78978 D82 0.37895 -0.00044 0.00000 -0.00317 -0.00314 0.37581 D83 2.20899 -0.00058 0.00000 0.01341 0.01261 2.22160 D84 -0.89578 -0.00088 0.00000 0.00041 -0.00021 -0.89599 D85 0.08258 0.00002 0.00000 -0.03657 -0.03669 0.04589 D86 2.27914 -0.00026 0.00000 -0.03534 -0.03556 2.24358 D87 -1.96068 -0.00010 0.00000 -0.03664 -0.03679 -1.99747 D88 -2.11840 0.00007 0.00000 -0.03839 -0.03831 -2.15672 D89 0.07816 -0.00021 0.00000 -0.03716 -0.03719 0.04098 D90 2.12152 -0.00005 0.00000 -0.03846 -0.03841 2.08311 D91 2.13011 -0.00008 0.00000 -0.03973 -0.03970 2.09041 D92 -1.95651 -0.00036 0.00000 -0.03850 -0.03858 -1.99509 D93 0.08685 -0.00020 0.00000 -0.03980 -0.03980 0.04705 D94 -0.09123 0.00021 0.00000 -0.01149 -0.01108 -0.10232 D95 3.06695 0.00008 0.00000 -0.01163 -0.01112 3.05583 D96 0.10757 -0.00009 0.00000 0.00541 0.00501 0.11257 D97 -3.06688 0.00019 0.00000 0.01705 0.01647 -3.05042 Item Value Threshold Converged? Maximum Force 0.005635 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.166573 0.001800 NO RMS Displacement 0.038971 0.001200 NO Predicted change in Energy=-5.396331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051216 -0.157279 0.136540 2 6 0 -0.098031 0.070744 1.479337 3 6 0 2.409959 0.073210 0.409167 4 6 0 1.335872 -0.147859 -0.413566 5 1 0 -0.763344 -0.557956 -0.435781 6 1 0 1.488321 -0.533479 -1.403358 7 6 0 0.921586 -1.850729 2.108070 8 1 0 0.056678 -2.392897 1.806676 9 6 0 2.158076 -1.881204 1.509840 10 1 0 2.429213 -2.433773 0.641969 11 1 0 3.407750 -0.084901 0.046607 12 1 0 -1.049489 -0.092875 1.948192 13 6 0 2.274330 1.022824 1.587625 14 1 0 3.007582 0.813064 2.350300 15 1 0 2.508489 2.010477 1.205245 16 6 0 0.831346 1.048281 2.176052 17 1 0 0.833457 0.892076 3.243901 18 1 0 0.408028 2.033534 2.011674 19 6 0 1.116397 -1.517844 3.538885 20 6 0 3.177799 -1.593116 2.545134 21 8 0 2.482975 -1.296586 3.718201 22 8 0 0.335190 -1.413572 4.432155 23 8 0 4.367228 -1.566967 2.486632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370172 0.000000 3 C 2.385606 2.726772 0.000000 4 C 1.397515 2.384732 1.370921 0.000000 5 H 1.073127 2.122635 3.343973 2.139014 0.000000 6 H 2.139646 3.345374 2.121965 1.073141 2.450877 7 C 2.740847 2.264284 2.966996 3.070838 3.313824 8 H 2.790586 2.490103 3.684107 3.406759 3.011321 9 C 3.049053 2.983463 2.257135 2.716614 3.751149 10 H 3.330578 3.655237 2.517842 2.744986 3.856508 11 H 3.358518 3.790441 1.073329 2.123299 4.225459 12 H 2.120797 1.073251 3.789981 3.357212 2.445711 13 C 2.905258 2.558570 1.519515 2.501193 3.977499 14 H 3.818690 3.309751 2.161604 3.370006 4.884856 15 H 3.446663 3.260619 2.096772 2.941767 4.471544 16 C 2.494311 1.518135 2.562160 2.896795 3.456111 17 H 3.371756 2.157764 3.345388 3.835486 4.265258 18 H 2.905702 2.095716 3.227790 3.391336 3.752062 19 C 3.815979 2.870573 3.741643 4.188902 4.500309 20 C 4.199818 3.825627 2.815772 3.772979 5.048764 21 O 4.476579 3.680176 3.582091 4.439247 5.323506 22 O 4.484553 3.333168 4.764411 5.107290 5.063166 23 O 5.112544 4.861613 3.291951 4.428784 5.990105 6 7 8 9 10 6 H 0.000000 7 C 3.792949 0.000000 8 H 3.976349 1.064355 0.000000 9 C 3.278972 1.373941 2.183075 0.000000 10 H 2.946143 2.182277 2.643319 1.063977 0.000000 11 H 2.447004 3.680868 4.433326 2.632383 2.613272 12 H 4.226996 2.645892 2.556117 3.698478 4.391740 13 C 3.462061 3.218398 4.078372 2.907395 3.586965 14 H 4.267468 3.392027 4.391076 2.947391 3.714143 15 H 3.783816 4.271096 5.075707 3.919279 4.480505 16 C 3.968093 2.901211 3.546585 3.284195 4.126899 17 H 4.904903 2.969993 3.668795 3.528834 4.514174 18 H 4.406703 3.919251 4.445084 4.317370 5.090984 19 C 5.053026 1.481889 2.211170 2.309578 3.309764 20 C 4.423546 2.312550 3.305506 1.481440 2.211136 21 O 5.272763 2.310309 3.277613 2.307422 3.280135 22 O 6.013110 2.436460 2.815988 3.475848 4.448736 23 O 4.948558 3.477970 4.441322 2.435820 2.812478 11 12 13 14 15 11 H 0.000000 12 H 4.845933 0.000000 13 C 2.210528 3.524565 0.000000 14 H 2.504691 4.176391 1.078579 0.000000 15 H 2.557678 4.199436 1.084667 1.730330 0.000000 16 C 3.529376 2.211718 1.558556 2.195835 2.163584 17 H 4.219498 2.488870 2.199196 2.351933 2.865776 18 H 4.165043 2.578760 2.164355 2.891694 2.250066 19 C 4.415839 3.041694 3.406351 3.228382 4.453409 20 C 2.927495 4.525155 2.928519 2.420048 3.902455 21 O 3.975424 4.130393 3.156351 2.568460 4.153585 22 O 5.517158 3.135546 4.217540 4.053851 5.182692 23 O 3.011784 5.639475 3.448979 2.744408 4.230245 16 17 18 19 20 16 C 0.000000 17 H 1.079215 0.000000 18 H 1.084869 1.732714 0.000000 19 C 2.919515 2.444338 3.930197 0.000000 20 C 3.552329 3.487176 4.594432 2.289670 0.000000 21 O 3.256456 2.781387 4.278708 1.395939 1.395276 22 O 3.375929 2.641256 4.212668 1.191255 3.416652 23 O 4.408905 4.371258 5.372566 3.417243 1.191153 21 22 23 21 O 0.000000 22 O 2.266362 0.000000 23 O 2.267218 4.479500 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337020 0.554477 -0.698147 2 6 0 1.459873 1.320225 0.024081 3 6 0 1.289583 -1.396154 0.190129 4 6 0 2.255230 -0.837646 -0.606752 5 1 0 2.916969 0.996966 -1.485208 6 1 0 2.780084 -1.444465 -1.319444 7 6 0 -0.363736 0.670795 -1.150515 8 1 0 -0.042875 1.281440 -1.961078 9 6 0 -0.407897 -0.702214 -1.125800 10 1 0 -0.106012 -1.360535 -1.905241 11 1 0 1.096011 -2.450835 0.143070 12 1 0 1.397186 2.376517 -0.155320 13 6 0 0.882322 -0.703160 1.479633 14 1 0 -0.107160 -0.998423 1.791207 15 1 0 1.561770 -1.066834 2.242911 16 6 0 1.014511 0.847542 1.396291 17 1 0 0.106098 1.342205 1.704187 18 1 0 1.786514 1.166647 2.088481 19 6 0 -1.396997 1.176211 -0.216213 20 6 0 -1.485186 -1.111661 -0.194958 21 8 0 -1.978289 0.058057 0.384184 22 8 0 -1.729875 2.286886 0.057065 23 8 0 -1.903951 -2.189090 0.092495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2033101 0.8985082 0.6847619 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8937663380 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603516502 A.U. after 13 cycles Convg = 0.8630D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085112 -0.000036394 0.000254303 2 6 0.000661551 0.000345629 -0.000609033 3 6 -0.001084474 -0.000249184 0.000178874 4 6 0.000204989 0.000202691 0.000153163 5 1 -0.000004513 0.000013832 -0.000031048 6 1 -0.000014716 -0.000134729 0.000036800 7 6 -0.000558270 -0.000966852 -0.000867613 8 1 0.000725944 0.000366008 0.000115948 9 6 -0.000370213 0.000263182 0.000085518 10 1 -0.000093502 0.000180068 0.000559930 11 1 0.000432261 -0.000056916 -0.000277150 12 1 -0.000320802 -0.000172333 0.000417979 13 6 0.000329721 -0.000021580 0.000065324 14 1 0.000100705 0.000138033 0.000028439 15 1 -0.000062983 -0.000014539 -0.000070169 16 6 0.000044921 -0.000151186 0.000040962 17 1 -0.000134018 0.000026183 0.000047438 18 1 0.000026871 0.000004920 0.000080383 19 6 0.000123062 -0.000049349 -0.000013747 20 6 -0.000049048 0.000379559 -0.000026934 21 8 0.000004733 0.000264206 -0.000154973 22 8 0.000004899 -0.000061626 -0.000060833 23 8 -0.000052232 -0.000269624 0.000046441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084474 RMS 0.000313147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000723129 RMS 0.000124596 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 13 15 16 18 19 20 22 23 25 34 35 36 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04064 -0.00019 0.00290 0.00540 0.00926 Eigenvalues --- 0.01166 0.01281 0.01338 0.01498 0.01610 Eigenvalues --- 0.01733 0.02066 0.02555 0.02708 0.03198 Eigenvalues --- 0.03339 0.03637 0.03879 0.04067 0.04119 Eigenvalues --- 0.04836 0.04953 0.06524 0.06657 0.06818 Eigenvalues --- 0.07286 0.07616 0.07788 0.08997 0.09081 Eigenvalues --- 0.10035 0.12060 0.12305 0.12658 0.12987 Eigenvalues --- 0.14069 0.16449 0.19748 0.20306 0.22801 Eigenvalues --- 0.24082 0.24289 0.25192 0.25253 0.26068 Eigenvalues --- 0.26554 0.29295 0.29357 0.29796 0.30469 Eigenvalues --- 0.30892 0.30969 0.32139 0.32653 0.35355 Eigenvalues --- 0.35406 0.37418 0.40412 0.43142 0.46550 Eigenvalues --- 0.56064 0.85612 0.87063 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 -0.43235 -0.42763 -0.26715 -0.25598 -0.22246 R10 D66 D60 D54 D81 1 -0.18622 -0.14548 0.13554 -0.12321 0.12235 RFO step: Lambda0=1.369921354D-08 Lambda=-5.15320595D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09956139 RMS(Int)= 0.00763372 Iteration 2 RMS(Cart)= 0.00687071 RMS(Int)= 0.00202530 Iteration 3 RMS(Cart)= 0.00004069 RMS(Int)= 0.00202491 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00202491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58925 -0.00033 0.00000 -0.00551 -0.00548 2.58377 R2 2.64092 -0.00025 0.00000 0.00058 0.00036 2.64128 R3 2.02792 0.00001 0.00000 0.00036 0.00036 2.02828 R4 4.27888 -0.00009 0.00000 -0.06193 -0.06419 4.21469 R5 4.70561 -0.00007 0.00000 0.03701 0.03633 4.74195 R6 2.02815 0.00050 0.00000 0.01032 0.01319 2.04134 R7 2.86886 0.00003 0.00000 0.00460 0.00529 2.87415 R8 2.59067 -0.00038 0.00000 -0.01177 -0.01201 2.57866 R9 4.26537 -0.00011 0.00000 0.05725 0.05372 4.31908 R10 4.75803 -0.00014 0.00000 -0.03426 -0.03430 4.72373 R11 2.02830 0.00041 0.00000 0.01026 0.01386 2.04216 R12 2.87147 0.00003 0.00000 -0.00493 -0.00415 2.86731 R13 2.02794 0.00001 0.00000 0.00028 0.00028 2.02823 R14 2.01134 -0.00072 0.00000 -0.02241 -0.01984 1.99150 R15 2.59637 -0.00061 0.00000 -0.01383 -0.01506 2.58132 R16 5.00001 0.00000 0.00000 -0.09960 -0.09918 4.90083 R17 2.80036 -0.00006 0.00000 0.00084 0.00089 2.80126 R18 2.01063 -0.00049 0.00000 -0.01531 -0.01271 1.99791 R19 4.97448 0.00011 0.00000 0.06469 0.06432 5.03881 R20 2.79952 -0.00005 0.00000 -0.00358 -0.00333 2.79619 R21 2.03822 0.00006 0.00000 0.00205 0.00205 2.04027 R22 2.04972 0.00000 0.00000 0.00076 0.00076 2.05048 R23 2.94524 0.00006 0.00000 0.00326 0.00521 2.95045 R24 2.03942 0.00004 0.00000 -0.00093 -0.00093 2.03849 R25 2.05011 -0.00002 0.00000 -0.00081 -0.00081 2.04929 R26 2.63794 -0.00006 0.00000 -0.00495 -0.00542 2.63252 R27 2.25115 -0.00005 0.00000 -0.00088 -0.00088 2.25027 R28 2.63669 -0.00015 0.00000 0.00171 0.00141 2.63810 R29 2.25095 -0.00006 0.00000 -0.00014 -0.00014 2.25081 A1 2.07690 -0.00003 0.00000 -0.00190 -0.00271 2.07420 A2 2.09685 0.00003 0.00000 -0.00087 -0.00046 2.09638 A3 2.08327 -0.00001 0.00000 -0.00110 -0.00123 2.08204 A4 1.65274 -0.00006 0.00000 -0.01195 -0.01387 1.63887 A5 1.52819 -0.00006 0.00000 -0.06452 -0.06307 1.46513 A6 2.09361 -0.00006 0.00000 0.00488 0.00322 2.09683 A7 2.08316 0.00013 0.00000 0.01079 0.01083 2.09399 A8 1.71461 0.00007 0.00000 0.02526 0.02496 1.73957 A9 1.41701 0.00002 0.00000 0.02110 0.02209 1.43910 A10 2.13969 -0.00009 0.00000 0.03255 0.02824 2.16793 A11 2.02683 -0.00003 0.00000 -0.00910 -0.00707 2.01976 A12 1.63643 -0.00005 0.00000 0.00958 0.00746 1.64389 A13 1.47155 -0.00003 0.00000 0.05944 0.05929 1.53084 A14 2.09655 -0.00014 0.00000 -0.00276 -0.00301 2.09354 A15 2.09010 0.00019 0.00000 -0.00295 -0.00278 2.08732 A16 1.72438 0.00006 0.00000 -0.01018 -0.00987 1.71451 A17 1.44794 0.00002 0.00000 -0.04012 -0.03836 1.40958 A18 2.15463 -0.00005 0.00000 -0.01956 -0.02314 2.13149 A19 2.02307 -0.00005 0.00000 0.00415 0.00477 2.02783 A20 2.07723 0.00000 0.00000 -0.00091 -0.00175 2.07548 A21 2.08429 -0.00003 0.00000 -0.00478 -0.00478 2.07951 A22 2.09459 0.00002 0.00000 0.00440 0.00482 2.09941 A23 1.87882 -0.00005 0.00000 -0.00520 -0.01114 1.86768 A24 1.70790 -0.00013 0.00000 -0.06945 -0.06659 1.64131 A25 2.21021 -0.00008 0.00000 -0.00644 -0.00378 2.20643 A26 1.28278 0.00010 0.00000 0.08602 0.08826 1.37104 A27 2.08825 0.00008 0.00000 0.00921 0.00764 2.09588 A28 2.29009 0.00006 0.00000 0.01326 0.00254 2.29263 A29 1.88292 0.00000 0.00000 0.00154 0.00089 1.88381 A30 1.57783 -0.00013 0.00000 -0.11401 -0.11183 1.46600 A31 1.86873 0.00006 0.00000 0.01410 0.00897 1.87770 A32 1.66653 -0.00012 0.00000 0.01760 0.01952 1.68605 A33 2.20933 -0.00011 0.00000 -0.00028 0.00301 2.21234 A34 2.28383 0.00014 0.00000 0.01338 0.00380 2.28763 A35 1.88691 0.00010 0.00000 0.00124 0.00088 1.88779 A36 1.34899 0.00001 0.00000 -0.08231 -0.08049 1.26850 A37 2.08934 -0.00002 0.00000 0.00774 0.00529 2.09464 A38 1.49972 -0.00011 0.00000 0.06715 0.06935 1.56907 A39 1.94570 0.00008 0.00000 -0.00050 0.00094 1.94663 A40 1.85082 0.00004 0.00000 -0.00495 -0.00459 1.84622 A41 1.96671 -0.00020 0.00000 -0.00656 -0.00954 1.95717 A42 1.85417 -0.00005 0.00000 0.00118 0.00069 1.85486 A43 1.94510 0.00008 0.00000 0.01598 0.01565 1.96075 A44 1.89452 0.00004 0.00000 -0.00608 -0.00395 1.89057 A45 1.96384 -0.00008 0.00000 0.00254 -0.00003 1.96381 A46 1.94131 0.00001 0.00000 0.00926 0.00978 1.95109 A47 1.85081 0.00001 0.00000 -0.00447 -0.00343 1.84738 A48 1.94915 0.00008 0.00000 0.00539 0.00522 1.95438 A49 1.89536 0.00002 0.00000 -0.00673 -0.00501 1.89035 A50 1.85682 -0.00005 0.00000 -0.00769 -0.00811 1.84870 A51 1.86328 0.00003 0.00000 -0.00214 -0.00281 1.86046 A52 2.28825 -0.00007 0.00000 -0.00398 -0.00360 2.28464 A53 2.13152 0.00004 0.00000 0.00608 0.00636 2.13788 A54 1.86095 -0.00001 0.00000 0.00017 -0.00012 1.86083 A55 2.28800 -0.00002 0.00000 0.00270 0.00282 2.29082 A56 2.13399 0.00003 0.00000 -0.00257 -0.00250 2.13149 A57 1.92392 -0.00013 0.00000 -0.00418 -0.00442 1.91949 D1 -1.17187 -0.00006 0.00000 -0.02147 -0.01978 -1.19164 D2 -1.59592 0.00011 0.00000 0.00312 0.00714 -1.58877 D3 -2.96380 0.00011 0.00000 0.01785 0.02018 -2.94362 D4 0.61171 0.00002 0.00000 0.00311 0.00331 0.61502 D5 1.72449 -0.00010 0.00000 -0.03946 -0.03940 1.68510 D6 1.30044 0.00007 0.00000 -0.01487 -0.01248 1.28797 D7 -0.06744 0.00007 0.00000 -0.00015 0.00056 -0.06688 D8 -2.77511 -0.00002 0.00000 -0.01489 -0.01631 -2.79142 D9 0.01359 -0.00002 0.00000 -0.04151 -0.04130 -0.02771 D10 2.90741 -0.00008 0.00000 -0.04669 -0.04816 2.85925 D11 -2.88471 0.00002 0.00000 -0.02369 -0.02195 -2.90666 D12 0.00912 -0.00004 0.00000 -0.02887 -0.02882 -0.01970 D13 0.94896 0.00009 0.00000 0.15076 0.15036 1.09932 D14 2.89790 0.00003 0.00000 0.12342 0.12384 3.02174 D15 -1.15575 -0.00004 0.00000 0.13770 0.13785 -1.01791 D16 0.79318 -0.00011 0.00000 0.11036 0.11133 0.90451 D17 -0.60694 0.00003 0.00000 0.08028 0.07978 -0.52716 D18 -2.80887 -0.00002 0.00000 0.06369 0.06486 -2.74401 D19 1.46274 0.00002 0.00000 0.07068 0.07153 1.53428 D20 1.14113 0.00004 0.00000 0.08401 0.08140 1.22253 D21 -1.06080 -0.00001 0.00000 0.06743 0.06648 -0.99432 D22 -3.07238 0.00003 0.00000 0.07442 0.07316 -2.99922 D23 1.27028 -0.00001 0.00000 0.02314 0.02083 1.29111 D24 -0.93165 -0.00006 0.00000 0.00656 0.00591 -0.92574 D25 -2.94323 -0.00002 0.00000 0.01355 0.01259 -2.93065 D26 2.95243 -0.00005 0.00000 0.06292 0.06137 3.01380 D27 0.75050 -0.00010 0.00000 0.04634 0.04645 0.79695 D28 -1.26108 -0.00006 0.00000 0.05333 0.05313 -1.20795 D29 1.18026 0.00002 0.00000 -0.01380 -0.01537 1.16489 D30 -1.71208 0.00009 0.00000 -0.00726 -0.00701 -1.71909 D31 1.58457 -0.00008 0.00000 0.00638 0.00233 1.58690 D32 -1.30777 -0.00001 0.00000 0.01292 0.01069 -1.29708 D33 2.95384 -0.00004 0.00000 -0.00383 -0.00613 2.94771 D34 0.06151 0.00003 0.00000 0.00272 0.00222 0.06373 D35 -0.60637 -0.00005 0.00000 -0.00710 -0.00777 -0.61414 D36 2.78447 0.00002 0.00000 -0.00055 0.00059 2.78506 D37 -1.06822 0.00001 0.00000 0.14387 0.14285 -0.92537 D38 -3.00320 -0.00006 0.00000 0.13302 0.13247 -2.87073 D39 1.04177 0.00020 0.00000 0.14123 0.13993 1.18170 D40 -0.89321 0.00013 0.00000 0.13038 0.12955 -0.76366 D41 2.74100 0.00005 0.00000 0.10474 0.10335 2.84435 D42 -1.53153 0.00006 0.00000 0.10307 0.10202 -1.42951 D43 0.53872 0.00003 0.00000 0.08888 0.08918 0.62790 D44 1.00451 0.00003 0.00000 0.10034 0.10121 1.10572 D45 3.01516 0.00004 0.00000 0.09867 0.09988 3.11504 D46 -1.19778 0.00002 0.00000 0.08449 0.08704 -1.11074 D47 0.92694 -0.00002 0.00000 0.03776 0.03943 0.96636 D48 2.93759 -0.00001 0.00000 0.03609 0.03809 2.97568 D49 -1.27535 -0.00004 0.00000 0.02191 0.02525 -1.25009 D50 -0.80221 0.00002 0.00000 0.10008 0.10005 -0.70216 D51 1.20844 0.00003 0.00000 0.09841 0.09872 1.30716 D52 -3.00449 0.00000 0.00000 0.08423 0.08588 -2.91861 D53 0.06649 -0.00007 0.00000 -0.16404 -0.16318 -0.09669 D54 -1.76581 -0.00019 0.00000 -0.11652 -0.11478 -1.88059 D55 0.08848 -0.00015 0.00000 -0.24082 -0.23956 -0.15108 D56 1.84441 -0.00014 0.00000 -0.13824 -0.13727 1.70714 D57 1.85964 0.00007 0.00000 -0.09655 -0.09729 1.76234 D58 0.02733 -0.00005 0.00000 -0.04903 -0.04889 -0.02156 D59 1.88162 -0.00001 0.00000 -0.17333 -0.17367 1.70795 D60 -2.64563 0.00000 0.00000 -0.07076 -0.07138 -2.71701 D61 0.10710 -0.00005 0.00000 -0.24103 -0.24229 -0.13519 D62 -1.72520 -0.00018 0.00000 -0.19350 -0.19389 -1.91909 D63 0.12909 -0.00013 0.00000 -0.31781 -0.31867 -0.18958 D64 1.88502 -0.00012 0.00000 -0.21523 -0.21638 1.66864 D65 -1.76046 0.00010 0.00000 -0.08409 -0.08441 -1.84487 D66 2.69042 -0.00003 0.00000 -0.03656 -0.03601 2.65442 D67 -1.73847 0.00002 0.00000 -0.16086 -0.16079 -1.89926 D68 0.01746 0.00003 0.00000 -0.05829 -0.05850 -0.04104 D69 -1.89547 0.00014 0.00000 0.10298 0.10605 -1.78942 D70 1.22752 0.00010 0.00000 0.10054 0.10288 1.33040 D71 2.75261 0.00001 0.00000 0.07648 0.07709 2.82970 D72 -0.40758 -0.00004 0.00000 0.07404 0.07392 -0.33366 D73 0.05014 0.00004 0.00000 0.06990 0.06871 0.11885 D74 -3.11005 -0.00001 0.00000 0.06746 0.06553 -3.04452 D75 -2.28851 0.00003 0.00000 0.10675 0.11001 -2.17850 D76 0.83448 -0.00002 0.00000 0.10430 0.10683 0.94132 D77 1.84055 -0.00005 0.00000 0.04862 0.04556 1.88611 D78 -1.27704 -0.00011 0.00000 0.03368 0.03171 -1.24533 D79 -0.07895 -0.00009 0.00000 0.02645 0.02809 -0.05087 D80 3.08664 -0.00015 0.00000 0.01150 0.01423 3.10088 D81 -2.78978 0.00000 0.00000 0.00885 0.00800 -2.78178 D82 0.37581 -0.00006 0.00000 -0.00610 -0.00585 0.36996 D83 2.22160 0.00005 0.00000 0.06620 0.06104 2.28264 D84 -0.89599 -0.00001 0.00000 0.05126 0.04719 -0.84880 D85 0.04589 -0.00004 0.00000 -0.11558 -0.11487 -0.06899 D86 2.24358 -0.00002 0.00000 -0.09683 -0.09747 2.14611 D87 -1.99747 -0.00002 0.00000 -0.10727 -0.10746 -2.10493 D88 -2.15672 -0.00005 0.00000 -0.12257 -0.12112 -2.27783 D89 0.04098 -0.00004 0.00000 -0.10383 -0.10372 -0.06274 D90 2.08311 -0.00004 0.00000 -0.11427 -0.11370 1.96941 D91 2.09041 -0.00007 0.00000 -0.12947 -0.12854 1.96186 D92 -1.99509 -0.00006 0.00000 -0.11073 -0.11114 -2.10623 D93 0.04705 -0.00006 0.00000 -0.12116 -0.12113 -0.07408 D94 -0.10232 -0.00008 0.00000 -0.05332 -0.05082 -0.15313 D95 3.05583 -0.00004 0.00000 -0.05102 -0.04786 3.00797 D96 0.11257 0.00010 0.00000 0.01865 0.01623 0.12880 D97 -3.05042 0.00015 0.00000 0.03206 0.02861 -3.02180 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.394391 0.001800 NO RMS Displacement 0.103037 0.001200 NO Predicted change in Energy=-5.176523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042702 -0.141810 0.185644 2 6 0 -0.035508 0.068974 1.534307 3 6 0 2.407296 0.067031 0.344175 4 6 0 1.301185 -0.159267 -0.422212 5 1 0 -0.804168 -0.527647 -0.349102 6 1 0 1.400555 -0.575427 -1.406534 7 6 0 0.905599 -1.886634 2.048328 8 1 0 0.090807 -2.433792 1.664474 9 6 0 2.175564 -1.863299 1.545805 10 1 0 2.535478 -2.402343 0.710539 11 1 0 3.391754 -0.117652 -0.061493 12 1 0 -0.967704 -0.093190 2.055466 13 6 0 2.331821 1.050900 1.496805 14 1 0 3.153827 0.919616 2.184372 15 1 0 2.459109 2.033631 1.054752 16 6 0 0.945729 1.011288 2.214356 17 1 0 1.042159 0.797322 3.267238 18 1 0 0.500918 1.998262 2.150856 19 6 0 0.982827 -1.587512 3.498141 20 6 0 3.098487 -1.493418 2.641638 21 8 0 2.306166 -1.242370 3.763282 22 8 0 0.141287 -1.589907 4.340629 23 8 0 4.284738 -1.389585 2.668031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367274 0.000000 3 C 2.379086 2.717299 0.000000 4 C 1.397703 2.380507 1.364566 0.000000 5 H 1.073319 2.119912 3.338829 2.138589 0.000000 6 H 2.137012 3.335578 2.119260 1.073291 2.445659 7 C 2.694178 2.230315 2.996004 3.040371 3.243119 8 H 2.728083 2.509330 3.655602 3.315530 2.913564 9 C 3.059847 2.936436 2.285561 2.746153 3.775373 10 H 3.405797 3.660051 2.499692 2.799642 3.973734 11 H 3.358245 3.785173 1.080663 2.121869 4.225705 12 H 2.125916 1.080228 3.787455 3.360225 2.448968 13 C 2.895127 2.563168 1.517316 2.491855 3.966562 14 H 3.847159 3.364229 2.161142 3.374989 4.917193 15 H 3.365548 3.211381 2.091679 2.886349 4.379490 16 C 2.502152 1.520937 2.554482 2.906552 3.464359 17 H 3.372996 2.166773 3.307751 3.820235 4.271110 18 H 2.941416 2.095241 3.260065 3.451962 3.785929 19 C 3.734505 2.763621 3.835900 4.184544 4.372408 20 C 4.146874 3.672761 2.862006 3.794394 5.010784 21 O 4.374242 3.488752 3.662656 4.438633 5.205450 22 O 4.401205 3.264749 4.883840 5.106541 4.900598 23 O 5.070902 4.698643 3.323676 4.468207 5.978544 6 7 8 9 10 6 H 0.000000 7 C 3.728313 0.000000 8 H 3.821001 1.053856 0.000000 9 C 3.312938 1.365974 2.164662 0.000000 10 H 3.017892 2.170746 2.624385 1.057249 0.000000 11 H 2.446133 3.709664 4.386311 2.666422 2.559112 12 H 4.222161 2.593407 2.598411 3.643237 4.406053 13 C 3.455658 3.311705 4.146484 2.918796 3.547474 14 H 4.266582 3.598344 4.571404 3.018175 3.686455 15 H 3.739739 4.332328 5.092984 3.937968 4.449964 16 C 3.979369 2.902952 3.591913 3.197296 4.054829 17 H 4.884366 2.950934 3.730150 3.365537 4.359422 18 H 4.481991 3.907262 4.477484 4.252315 5.057595 19 C 5.025401 1.482362 2.207765 2.304408 3.293235 20 C 4.484794 2.305513 3.299287 1.479678 2.207321 21 O 5.290741 2.306020 3.276018 2.306472 3.273738 22 O 5.970328 2.434516 2.806510 3.467574 4.423772 23 O 5.058008 3.471263 4.436953 2.435654 2.813781 11 12 13 14 15 11 H 0.000000 12 H 4.846338 0.000000 13 C 2.217490 3.536652 0.000000 14 H 2.485245 4.246106 1.079666 0.000000 15 H 2.596892 4.155460 1.085069 1.731965 0.000000 16 C 3.526618 2.215027 1.561313 2.210203 2.163374 17 H 4.175910 2.510170 2.204986 2.376278 2.903671 18 H 4.210524 2.557366 2.162749 2.864006 2.244372 19 C 4.542512 2.849366 3.575801 3.567201 4.611100 20 C 3.047237 4.340293 2.893435 2.456601 3.920087 21 O 4.131875 3.867231 3.224385 2.808144 4.253435 22 O 5.666723 2.948219 4.456415 4.474657 5.412885 23 O 3.140945 5.444632 3.337906 2.616351 4.201666 16 17 18 19 20 16 C 0.000000 17 H 1.078721 0.000000 18 H 1.084439 1.726704 0.000000 19 C 2.898835 2.396721 3.860724 0.000000 20 C 3.330237 3.141233 4.379504 2.284396 0.000000 21 O 3.054330 2.450330 4.044816 1.393071 1.396024 22 O 3.454617 2.768141 4.218934 1.190791 3.411878 23 O 4.137509 3.956757 5.105122 3.410406 1.191079 21 22 23 21 O 0.000000 22 O 2.267336 0.000000 23 O 2.266273 4.472796 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196237 -0.947230 -0.568240 2 6 0 -1.193252 -1.419193 0.232205 3 6 0 -1.524233 1.266623 -0.013880 4 6 0 -2.354450 0.434540 -0.707002 5 1 0 -2.686410 -1.604140 -1.261215 6 1 0 -2.949094 0.813993 -1.515931 7 6 0 0.429250 -0.714088 -1.125963 8 1 0 0.151116 -1.388619 -1.886398 9 6 0 0.342453 0.648107 -1.178657 10 1 0 0.001697 1.229322 -1.993427 11 1 0 -1.507616 2.323227 -0.240030 12 1 0 -0.932836 -2.467409 0.214316 13 6 0 -1.055236 0.871470 1.373977 14 1 0 -0.196009 1.448557 1.681189 15 1 0 -1.861447 1.144710 2.046835 16 6 0 -0.812631 -0.665925 1.497497 17 1 0 0.194736 -0.891818 1.810263 18 1 0 -1.459850 -1.051349 2.277603 19 6 0 1.516296 -1.066013 -0.181571 20 6 0 1.329051 1.210183 -0.229899 21 8 0 1.930000 0.125097 0.410672 22 8 0 1.992667 -2.120129 0.101083 23 8 0 1.622288 2.336617 0.022745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2048223 0.9096502 0.6933563 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.4633134216 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.602862201 A.U. after 17 cycles Convg = 0.5834D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000901673 -0.000369156 -0.002582613 2 6 -0.006298079 0.001204865 0.005052429 3 6 0.008588999 0.000090227 -0.001315154 4 6 -0.002098142 -0.001301325 -0.001945000 5 1 -0.000081188 0.000155881 0.000231895 6 1 0.000251551 0.000529543 -0.000121768 7 6 0.003647170 0.003858903 0.006090489 8 1 -0.006252719 -0.004157836 -0.002097076 9 6 0.004926980 0.001895743 0.000780496 10 1 0.001798457 -0.002153203 -0.003911948 11 1 -0.004389484 0.001035111 0.001982906 12 1 0.003427712 0.001496402 -0.002532935 13 6 -0.001715529 0.000357496 -0.000323892 14 1 -0.000888607 -0.000991071 0.000245625 15 1 0.000181311 0.000061323 0.000217134 16 6 -0.000304353 0.001084849 0.000061976 17 1 0.000897139 -0.000112159 -0.001049487 18 1 -0.000137261 0.000072226 -0.000484717 19 6 -0.001920180 -0.000271052 0.000007943 20 6 0.000621087 -0.001864496 -0.000419166 21 8 0.000474015 -0.001795367 0.001575046 22 8 -0.000313890 0.000434884 0.000630501 23 8 0.000486685 0.000738213 -0.000092682 ------------------------------------------------------------------- Cartesian Forces: Max 0.008588999 RMS 0.002426413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006427222 RMS 0.001103786 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 21 22 32 33 37 42 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04045 0.00113 0.00306 0.00569 0.00832 Eigenvalues --- 0.01084 0.01271 0.01332 0.01472 0.01605 Eigenvalues --- 0.01731 0.02054 0.02577 0.02710 0.03180 Eigenvalues --- 0.03345 0.03630 0.03875 0.04063 0.04113 Eigenvalues --- 0.04821 0.04963 0.06498 0.06635 0.06794 Eigenvalues --- 0.07260 0.07613 0.07787 0.08990 0.09061 Eigenvalues --- 0.10086 0.11996 0.12264 0.12639 0.13010 Eigenvalues --- 0.14067 0.16430 0.19751 0.20309 0.22918 Eigenvalues --- 0.24073 0.24304 0.25156 0.25871 0.26341 Eigenvalues --- 0.26542 0.29287 0.29369 0.29802 0.30476 Eigenvalues --- 0.30936 0.30996 0.32124 0.32637 0.35359 Eigenvalues --- 0.35406 0.37393 0.40507 0.43201 0.46510 Eigenvalues --- 0.56139 0.85608 0.87064 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 -0.43076 -0.42776 -0.26415 -0.25323 -0.22761 R10 D66 D60 D54 D81 1 -0.18308 -0.14841 0.13450 -0.12590 0.12530 RFO step: Lambda0=4.650016092D-06 Lambda=-1.44686060D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03674775 RMS(Int)= 0.00062646 Iteration 2 RMS(Cart)= 0.00067397 RMS(Int)= 0.00023584 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00023584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58377 0.00332 0.00000 0.00655 0.00655 2.59033 R2 2.64128 0.00212 0.00000 -0.00038 -0.00047 2.64081 R3 2.02828 -0.00011 0.00000 -0.00033 -0.00033 2.02795 R4 4.21469 0.00158 0.00000 0.04523 0.04521 4.25989 R5 4.74195 0.00183 0.00000 0.00618 0.00601 4.74796 R6 2.04134 -0.00428 0.00000 -0.01281 -0.01255 2.02878 R7 2.87415 -0.00018 0.00000 -0.00343 -0.00331 2.87085 R8 2.57866 0.00381 0.00000 0.01045 0.01037 2.58903 R9 4.31908 0.00099 0.00000 -0.03455 -0.03497 4.28411 R10 4.72373 0.00098 0.00000 -0.00297 -0.00297 4.72077 R11 2.04216 -0.00394 0.00000 -0.01409 -0.01363 2.02853 R12 2.86731 0.00006 0.00000 0.00193 0.00203 2.86935 R13 2.02823 -0.00007 0.00000 -0.00027 -0.00027 2.02795 R14 1.99150 0.00643 0.00000 0.01847 0.01879 2.01029 R15 2.58132 0.00571 0.00000 0.01489 0.01475 2.59606 R16 4.90083 0.00018 0.00000 0.06736 0.06740 4.96823 R17 2.80126 0.00055 0.00000 -0.00104 -0.00106 2.80020 R18 1.99791 0.00401 0.00000 0.01155 0.01185 2.00976 R19 5.03881 -0.00104 0.00000 -0.04006 -0.04022 4.99859 R20 2.79619 0.00024 0.00000 0.00310 0.00316 2.79935 R21 2.04027 -0.00040 0.00000 -0.00102 -0.00102 2.03926 R22 2.05048 -0.00001 0.00000 -0.00039 -0.00039 2.05009 R23 2.95045 -0.00039 0.00000 -0.00529 -0.00498 2.94548 R24 2.03849 -0.00092 0.00000 -0.00050 -0.00050 2.03799 R25 2.04929 0.00015 0.00000 0.00048 0.00048 2.04978 R26 2.63252 0.00122 0.00000 0.00415 0.00405 2.63658 R27 2.25027 0.00067 0.00000 0.00066 0.00066 2.25093 R28 2.63810 0.00165 0.00000 0.00026 0.00023 2.63833 R29 2.25081 0.00055 0.00000 0.00030 0.00030 2.25111 A1 2.07420 0.00002 0.00000 0.00264 0.00261 2.07681 A2 2.09638 -0.00021 0.00000 -0.00129 -0.00131 2.09507 A3 2.08204 0.00028 0.00000 0.00165 0.00158 2.08363 A4 1.63887 0.00019 0.00000 0.00148 0.00131 1.64018 A5 1.46513 -0.00010 0.00000 0.01657 0.01681 1.48193 A6 2.09683 0.00101 0.00000 -0.00043 -0.00076 2.09607 A7 2.09399 -0.00084 0.00000 -0.00475 -0.00480 2.08919 A8 1.73957 -0.00033 0.00000 -0.01406 -0.01415 1.72542 A9 1.43910 -0.00009 0.00000 0.00125 0.00129 1.44039 A10 2.16793 0.00101 0.00000 -0.01236 -0.01285 2.15508 A11 2.01976 -0.00031 0.00000 0.00266 0.00306 2.02282 A12 1.64389 0.00053 0.00000 0.00433 0.00417 1.64807 A13 1.53084 0.00043 0.00000 -0.01426 -0.01436 1.51648 A14 2.09354 0.00106 0.00000 0.00173 0.00165 2.09519 A15 2.08732 -0.00146 0.00000 -0.00311 -0.00312 2.08420 A16 1.71451 -0.00032 0.00000 0.00292 0.00298 1.71749 A17 1.40958 -0.00026 0.00000 0.01103 0.01128 1.42086 A18 2.13149 0.00061 0.00000 0.01193 0.01160 2.14309 A19 2.02783 0.00027 0.00000 -0.00137 -0.00126 2.02658 A20 2.07548 -0.00003 0.00000 0.00148 0.00138 2.07686 A21 2.07951 0.00043 0.00000 0.00387 0.00385 2.08336 A22 2.09941 -0.00027 0.00000 -0.00304 -0.00302 2.09638 A23 1.86768 0.00029 0.00000 0.00530 0.00457 1.87224 A24 1.64131 0.00112 0.00000 0.03085 0.03122 1.67253 A25 2.20643 0.00095 0.00000 0.00194 0.00215 2.20858 A26 1.37104 -0.00064 0.00000 -0.03145 -0.03111 1.33994 A27 2.09588 -0.00085 0.00000 -0.00761 -0.00763 2.08825 A28 2.29263 -0.00074 0.00000 -0.00304 -0.00427 2.28836 A29 1.88381 -0.00004 0.00000 0.00231 0.00211 1.88591 A30 1.46600 0.00092 0.00000 0.04531 0.04546 1.51146 A31 1.87770 -0.00051 0.00000 -0.00116 -0.00168 1.87602 A32 1.68605 0.00158 0.00000 0.01153 0.01177 1.69783 A33 2.21234 0.00078 0.00000 -0.00289 -0.00252 2.20982 A34 2.28763 -0.00120 0.00000 0.00177 0.00081 2.28843 A35 1.88779 -0.00068 0.00000 -0.00391 -0.00401 1.88378 A36 1.26850 -0.00006 0.00000 0.02561 0.02577 1.29427 A37 2.09464 -0.00011 0.00000 -0.00371 -0.00420 2.09044 A38 1.56907 0.00131 0.00000 -0.00749 -0.00714 1.56193 A39 1.94663 -0.00059 0.00000 -0.00425 -0.00403 1.94261 A40 1.84622 -0.00025 0.00000 0.00376 0.00369 1.84991 A41 1.95717 0.00154 0.00000 0.00766 0.00735 1.96452 A42 1.85486 0.00047 0.00000 0.00211 0.00207 1.85693 A43 1.96075 -0.00072 0.00000 -0.01093 -0.01098 1.94977 A44 1.89057 -0.00049 0.00000 0.00255 0.00275 1.89332 A45 1.96381 0.00070 0.00000 0.00216 0.00188 1.96570 A46 1.95109 0.00014 0.00000 -0.00495 -0.00499 1.94610 A47 1.84738 -0.00030 0.00000 0.00277 0.00294 1.85032 A48 1.95438 -0.00085 0.00000 -0.00811 -0.00806 1.94632 A49 1.89035 -0.00005 0.00000 0.00319 0.00328 1.89363 A50 1.84870 0.00037 0.00000 0.00624 0.00621 1.85492 A51 1.86046 -0.00033 0.00000 0.00084 0.00067 1.86113 A52 2.28464 0.00055 0.00000 0.00311 0.00320 2.28784 A53 2.13788 -0.00021 0.00000 -0.00389 -0.00381 2.13407 A54 1.86083 0.00006 0.00000 0.00214 0.00208 1.86291 A55 2.29082 0.00006 0.00000 -0.00245 -0.00243 2.28839 A56 2.13149 -0.00012 0.00000 0.00025 0.00026 2.13175 A57 1.91949 0.00111 0.00000 0.00392 0.00373 1.92322 D1 -1.19164 0.00030 0.00000 0.01107 0.01123 -1.18042 D2 -1.58877 -0.00105 0.00000 0.00002 0.00047 -1.58831 D3 -2.94362 -0.00064 0.00000 -0.01179 -0.01154 -2.95516 D4 0.61502 -0.00015 0.00000 -0.00552 -0.00552 0.60950 D5 1.68510 0.00073 0.00000 0.02404 0.02403 1.70913 D6 1.28797 -0.00062 0.00000 0.01299 0.01327 1.30124 D7 -0.06688 -0.00022 0.00000 0.00118 0.00126 -0.06562 D8 -2.79142 0.00027 0.00000 0.00746 0.00728 -2.78414 D9 -0.02771 0.00010 0.00000 0.01705 0.01706 -0.01065 D10 2.85925 0.00059 0.00000 0.02655 0.02641 2.88566 D11 -2.90666 -0.00025 0.00000 0.00464 0.00479 -2.90187 D12 -0.01970 0.00024 0.00000 0.01414 0.01414 -0.00556 D13 1.09932 -0.00017 0.00000 -0.05054 -0.05054 1.04879 D14 3.02174 0.00024 0.00000 -0.03624 -0.03604 2.98570 D15 -1.01791 0.00072 0.00000 -0.04342 -0.04338 -1.06128 D16 0.90451 0.00113 0.00000 -0.02912 -0.02888 0.87563 D17 -0.52716 -0.00017 0.00000 -0.02355 -0.02358 -0.55074 D18 -2.74401 0.00031 0.00000 -0.01026 -0.01016 -2.75417 D19 1.53428 -0.00003 0.00000 -0.01679 -0.01672 1.51756 D20 1.22253 -0.00038 0.00000 -0.03179 -0.03195 1.19058 D21 -0.99432 0.00009 0.00000 -0.01850 -0.01853 -1.01285 D22 -2.99922 -0.00025 0.00000 -0.02503 -0.02509 -3.02431 D23 1.29111 -0.00025 0.00000 -0.01333 -0.01346 1.27764 D24 -0.92574 0.00023 0.00000 -0.00004 -0.00005 -0.92579 D25 -2.93065 -0.00011 0.00000 -0.00657 -0.00660 -2.93725 D26 3.01380 -0.00001 0.00000 -0.01693 -0.01702 2.99679 D27 0.79695 0.00046 0.00000 -0.00364 -0.00360 0.79335 D28 -1.20795 0.00012 0.00000 -0.01017 -0.01016 -1.21811 D29 1.16489 0.00012 0.00000 0.00864 0.00851 1.17340 D30 -1.71909 -0.00048 0.00000 -0.00202 -0.00195 -1.72104 D31 1.58690 0.00096 0.00000 0.00691 0.00644 1.59334 D32 -1.29708 0.00037 0.00000 -0.00375 -0.00401 -1.30110 D33 2.94771 0.00075 0.00000 0.01096 0.01072 2.95843 D34 0.06373 0.00015 0.00000 0.00030 0.00026 0.06399 D35 -0.61414 0.00047 0.00000 0.00326 0.00317 -0.61097 D36 2.78506 -0.00013 0.00000 -0.00739 -0.00729 2.77777 D37 -0.92537 0.00002 0.00000 -0.04429 -0.04446 -0.96984 D38 -2.87073 0.00027 0.00000 -0.04424 -0.04427 -2.91500 D39 1.18170 -0.00142 0.00000 -0.04607 -0.04624 1.13545 D40 -0.76366 -0.00117 0.00000 -0.04602 -0.04605 -0.80971 D41 2.84435 -0.00032 0.00000 -0.04277 -0.04291 2.80144 D42 -1.42951 -0.00020 0.00000 -0.04025 -0.04037 -1.46988 D43 0.62790 -0.00012 0.00000 -0.03078 -0.03077 0.59712 D44 1.10572 -0.00039 0.00000 -0.04885 -0.04883 1.05689 D45 3.11504 -0.00027 0.00000 -0.04634 -0.04629 3.06875 D46 -1.11074 -0.00019 0.00000 -0.03687 -0.03670 -1.14743 D47 0.96636 -0.00020 0.00000 -0.02934 -0.02900 0.93736 D48 2.97568 -0.00008 0.00000 -0.02682 -0.02646 2.94922 D49 -1.25009 0.00001 0.00000 -0.01736 -0.01687 -1.26696 D50 -0.70216 -0.00039 0.00000 -0.04944 -0.04946 -0.75162 D51 1.30716 -0.00027 0.00000 -0.04692 -0.04692 1.26024 D52 -2.91861 -0.00018 0.00000 -0.03745 -0.03732 -2.95594 D53 -0.09669 0.00009 0.00000 0.05252 0.05266 -0.04402 D54 -1.88059 0.00126 0.00000 0.03754 0.03782 -1.84277 D55 -0.15108 0.00088 0.00000 0.07723 0.07752 -0.07356 D56 1.70714 0.00139 0.00000 0.06346 0.06361 1.77076 D57 1.76234 -0.00110 0.00000 0.02491 0.02481 1.78716 D58 -0.02156 0.00007 0.00000 0.00993 0.00997 -0.01159 D59 1.70795 -0.00032 0.00000 0.04962 0.04967 1.75762 D60 -2.71701 0.00019 0.00000 0.03584 0.03577 -2.68125 D61 -0.13519 -0.00033 0.00000 0.07978 0.07941 -0.05578 D62 -1.91909 0.00084 0.00000 0.06480 0.06457 -1.85452 D63 -0.18958 0.00045 0.00000 0.10449 0.10427 -0.08532 D64 1.66864 0.00096 0.00000 0.09072 0.09036 1.75900 D65 -1.84487 -0.00126 0.00000 0.01527 0.01518 -1.82969 D66 2.65442 -0.00009 0.00000 0.00029 0.00034 2.65475 D67 -1.89926 -0.00047 0.00000 0.03998 0.04004 -1.85922 D68 -0.04104 0.00004 0.00000 0.02621 0.02613 -0.01491 D69 -1.78942 -0.00126 0.00000 -0.05447 -0.05416 -1.84359 D70 1.33040 -0.00084 0.00000 -0.05150 -0.05124 1.27916 D71 2.82970 -0.00014 0.00000 -0.04316 -0.04308 2.78662 D72 -0.33366 0.00029 0.00000 -0.04018 -0.04016 -0.37382 D73 0.11885 -0.00055 0.00000 -0.03703 -0.03707 0.08177 D74 -3.04452 -0.00012 0.00000 -0.03405 -0.03415 -3.07867 D75 -2.17850 -0.00007 0.00000 -0.04953 -0.04940 -2.22791 D76 0.94132 0.00036 0.00000 -0.04655 -0.04648 0.89484 D77 1.88611 0.00036 0.00000 -0.00418 -0.00447 1.88164 D78 -1.24533 0.00035 0.00000 0.00305 0.00288 -1.24245 D79 -0.05087 0.00045 0.00000 -0.00651 -0.00628 -0.05715 D80 3.10088 0.00044 0.00000 0.00071 0.00107 3.10195 D81 -2.78178 0.00028 0.00000 0.01709 0.01693 -2.76486 D82 0.36996 0.00027 0.00000 0.02431 0.02428 0.39424 D83 2.28264 -0.00048 0.00000 -0.00918 -0.00979 2.27285 D84 -0.84880 -0.00049 0.00000 -0.00195 -0.00244 -0.85124 D85 -0.06899 -0.00005 0.00000 0.03710 0.03730 -0.03169 D86 2.14611 0.00000 0.00000 0.02548 0.02552 2.17163 D87 -2.10493 -0.00006 0.00000 0.03043 0.03050 -2.07443 D88 -2.27783 0.00007 0.00000 0.04548 0.04568 -2.23215 D89 -0.06274 0.00013 0.00000 0.03387 0.03391 -0.02883 D90 1.96941 0.00006 0.00000 0.03882 0.03888 2.00829 D91 1.96186 0.00022 0.00000 0.04764 0.04780 2.00966 D92 -2.10623 0.00028 0.00000 0.03603 0.03602 -2.07020 D93 -0.07408 0.00021 0.00000 0.04098 0.04100 -0.03308 D94 -0.15313 0.00073 0.00000 0.03291 0.03315 -0.11999 D95 3.00797 0.00033 0.00000 0.03014 0.03044 3.03841 D96 0.12880 -0.00070 0.00000 -0.01733 -0.01757 0.11123 D97 -3.02180 -0.00068 0.00000 -0.02376 -0.02413 -3.04593 Item Value Threshold Converged? Maximum Force 0.006427 0.000450 NO RMS Force 0.001104 0.000300 NO Maximum Displacement 0.133426 0.001800 NO RMS Displacement 0.036795 0.001200 NO Predicted change in Energy=-8.224489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040167 -0.145352 0.164930 2 6 0 -0.064871 0.078561 1.513174 3 6 0 2.406974 0.066154 0.363882 4 6 0 1.307947 -0.158080 -0.422825 5 1 0 -0.797742 -0.532990 -0.382138 6 1 0 1.425986 -0.560078 -1.410806 7 6 0 0.916445 -1.872273 2.072514 8 1 0 0.079546 -2.421825 1.712986 9 6 0 2.180492 -1.861967 1.534607 10 1 0 2.512872 -2.408947 0.685248 11 1 0 3.391898 -0.104355 -0.027458 12 1 0 -1.002299 -0.075909 2.013131 13 6 0 2.307981 1.042330 1.522674 14 1 0 3.096025 0.878738 2.241521 15 1 0 2.478825 2.026634 1.099724 16 6 0 0.902108 1.030998 2.195630 17 1 0 0.971553 0.833052 3.253487 18 1 0 0.466474 2.019683 2.099254 19 6 0 1.030632 -1.573868 3.519460 20 6 0 3.135169 -1.536090 2.619410 21 8 0 2.374407 -1.288803 3.763659 22 8 0 0.206381 -1.537273 4.378581 23 8 0 4.323654 -1.455168 2.618853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370741 0.000000 3 C 2.384553 2.725994 0.000000 4 C 1.397456 2.385103 1.370055 0.000000 5 H 1.073144 2.122098 3.344507 2.139190 0.000000 6 H 2.139027 3.343676 2.122269 1.073146 2.450276 7 C 2.718271 2.254239 2.983052 3.052613 3.279853 8 H 2.753245 2.512511 3.664293 3.345923 2.954129 9 C 3.066557 2.967788 2.267056 2.737902 3.782852 10 H 3.392472 3.676672 2.498122 2.783177 3.952049 11 H 3.357498 3.788965 1.073450 2.121805 4.226418 12 H 2.123065 1.073587 3.789900 3.358253 2.447056 13 C 2.897764 2.561127 1.518393 2.495199 3.969314 14 H 3.833962 3.340964 2.158845 3.372085 4.902855 15 H 3.396824 3.230530 2.095258 2.908966 4.414009 16 C 2.500097 1.519188 2.559462 2.904293 3.461277 17 H 3.371044 2.161509 3.316381 3.822404 4.267815 18 H 2.934403 2.096133 3.254740 3.436802 3.777789 19 C 3.778167 2.820608 3.813353 4.197972 4.432702 20 C 4.187800 3.751148 2.860920 3.806948 5.048098 21 O 4.439257 3.589490 3.659979 4.465705 5.274601 22 O 4.440712 3.300765 4.850917 5.115576 4.968027 23 O 5.107408 4.778494 3.327608 4.475347 6.007084 6 7 8 9 10 6 H 0.000000 7 C 3.756994 0.000000 8 H 3.877767 1.063799 0.000000 9 C 3.307514 1.373778 2.181567 0.000000 10 H 2.998846 2.181996 2.641493 1.063520 0.000000 11 H 2.446660 3.696388 4.401305 2.645138 2.567446 12 H 4.225438 2.629073 2.600730 3.680916 4.422981 13 C 3.457012 3.276219 4.123410 2.907119 3.557327 14 H 4.265995 3.513858 4.502468 2.974793 3.683874 15 H 3.755304 4.311476 5.091308 3.924199 4.455034 16 C 3.976475 2.905915 3.582114 3.231170 4.087669 17 H 4.889064 2.952375 3.709858 3.417486 4.413850 18 H 4.460533 3.917973 4.475032 4.280641 5.079362 19 C 5.048920 1.481802 2.210643 2.311887 3.305625 20 C 4.485148 2.309730 3.308015 1.481352 2.211361 21 O 5.310897 2.307826 3.279540 2.309717 3.278797 22 O 5.996611 2.436055 2.811391 3.477173 4.440769 23 O 5.043394 3.475851 4.446063 2.436025 2.815574 11 12 13 14 15 11 H 0.000000 12 H 4.844975 0.000000 13 C 2.211939 3.528308 0.000000 14 H 2.490438 4.214235 1.079128 0.000000 15 H 2.577858 4.168120 1.084863 1.732714 0.000000 16 C 3.525649 2.210275 1.558678 2.199673 2.162947 17 H 4.183468 2.502156 2.196714 2.353624 2.887075 18 H 4.194347 2.560511 2.163056 2.869936 2.246924 19 C 4.507292 2.940359 3.530335 3.451703 4.573401 20 C 3.020213 4.429260 2.921527 2.444530 3.928515 21 O 4.100094 3.992192 3.234286 2.745154 4.254359 22 O 5.622629 3.031805 4.384892 4.330609 5.349424 23 O 3.113813 5.534892 3.391466 2.663939 4.223042 16 17 18 19 20 16 C 0.000000 17 H 1.078456 0.000000 18 H 1.084695 1.730737 0.000000 19 C 2.924785 2.422291 3.904979 0.000000 20 C 3.428716 3.270493 4.476161 2.289235 0.000000 21 O 3.163519 2.594328 4.166117 1.395216 1.396143 22 O 3.441703 2.733087 4.232601 1.191141 3.416502 23 O 4.250543 4.107955 5.217510 3.416018 1.191237 21 22 23 21 O 0.000000 22 O 2.267201 0.000000 23 O 2.266676 4.478317 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266558 -0.799062 -0.624630 2 6 0 -1.311345 -1.388557 0.162132 3 6 0 -1.437322 1.332242 0.050653 4 6 0 -2.326718 0.595722 -0.686615 5 1 0 -2.797350 -1.381859 -1.352810 6 1 0 -2.898726 1.063762 -1.464682 7 6 0 0.402592 -0.697951 -1.129023 8 1 0 0.102753 -1.349958 -1.914295 9 6 0 0.370689 0.675311 -1.148964 10 1 0 0.050999 1.290711 -1.955286 11 1 0 -1.353555 2.390474 -0.108795 12 1 0 -1.134724 -2.445312 0.093850 13 6 0 -0.996723 0.824554 1.412139 14 1 0 -0.076789 1.293060 1.726370 15 1 0 -1.759586 1.147319 2.112704 16 6 0 -0.900515 -0.730144 1.468134 17 1 0 0.078313 -1.054748 1.783718 18 1 0 -1.596825 -1.091258 2.217341 19 6 0 1.473492 -1.118940 -0.195385 20 6 0 1.406800 1.169259 -0.212538 21 8 0 1.971626 0.044551 0.391794 22 8 0 1.887144 -2.200201 0.084944 23 8 0 1.753623 2.276050 0.059070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2028406 0.8986270 0.6851690 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9339529821 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603557909 A.U. after 15 cycles Convg = 0.8066D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033204 0.000004057 0.000150796 2 6 0.000264141 -0.000152918 -0.000275483 3 6 -0.000690578 0.000053265 0.000258060 4 6 0.000229511 -0.000084294 0.000076823 5 1 -0.000019647 0.000003788 0.000011236 6 1 -0.000032005 0.000015669 -0.000018333 7 6 0.000260284 0.000058285 -0.000076633 8 1 0.000293293 0.000155928 0.000156013 9 6 -0.000501810 -0.000049582 -0.000391119 10 1 -0.000050965 0.000057534 0.000190509 11 1 0.000331678 -0.000012897 -0.000061075 12 1 -0.000354941 -0.000032253 0.000037448 13 6 -0.000036407 -0.000106180 -0.000109434 14 1 0.000112169 -0.000047778 0.000013406 15 1 0.000237682 -0.000035400 0.000082526 16 6 -0.000026761 -0.000034642 -0.000063074 17 1 -0.000055898 0.000042651 0.000234314 18 1 -0.000027713 -0.000039124 0.000022806 19 6 0.000065466 -0.000063403 0.000020669 20 6 0.000088153 -0.000065266 0.000100527 21 8 -0.000091521 0.000112259 -0.000193576 22 8 0.000013019 0.000110251 -0.000117402 23 8 -0.000040355 0.000110052 -0.000049007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690578 RMS 0.000170881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000418324 RMS 0.000086128 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 18 21 22 32 33 34 37 41 42 43 44 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04066 0.00117 0.00256 0.00606 0.00846 Eigenvalues --- 0.01202 0.01270 0.01312 0.01466 0.01597 Eigenvalues --- 0.01734 0.02032 0.02584 0.02706 0.03169 Eigenvalues --- 0.03322 0.03591 0.03883 0.04071 0.04128 Eigenvalues --- 0.04769 0.04965 0.06521 0.06683 0.06807 Eigenvalues --- 0.07291 0.07622 0.07788 0.09007 0.09071 Eigenvalues --- 0.10064 0.12063 0.12296 0.12696 0.12992 Eigenvalues --- 0.14070 0.16446 0.19762 0.20330 0.22952 Eigenvalues --- 0.24112 0.24289 0.25188 0.25979 0.26370 Eigenvalues --- 0.26573 0.29289 0.29365 0.29810 0.30487 Eigenvalues --- 0.30940 0.31069 0.32132 0.32781 0.35360 Eigenvalues --- 0.35410 0.37415 0.40560 0.43203 0.46566 Eigenvalues --- 0.56141 0.85610 0.87071 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 0.42916 0.42751 0.26386 0.24965 0.23521 R10 D66 D60 D81 D54 1 0.18322 0.15195 -0.13434 -0.13091 0.12089 RFO step: Lambda0=2.096852149D-07 Lambda=-5.47028027D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02004762 RMS(Int)= 0.00017794 Iteration 2 RMS(Cart)= 0.00019283 RMS(Int)= 0.00007736 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59033 -0.00017 0.00000 -0.00174 -0.00175 2.58857 R2 2.64081 -0.00004 0.00000 0.00020 0.00018 2.64099 R3 2.02795 0.00001 0.00000 0.00004 0.00004 2.02799 R4 4.25989 -0.00016 0.00000 0.01104 0.01091 4.27081 R5 4.74796 -0.00011 0.00000 -0.00761 -0.00763 4.74032 R6 2.02878 0.00026 0.00000 0.00112 0.00126 2.03004 R7 2.87085 0.00005 0.00000 -0.00017 -0.00014 2.87071 R8 2.58903 -0.00020 0.00000 -0.00054 -0.00054 2.58848 R9 4.28411 -0.00022 0.00000 -0.01205 -0.01214 4.27198 R10 4.72077 -0.00007 0.00000 0.01010 0.01008 4.73085 R11 2.02853 0.00030 0.00000 0.00165 0.00176 2.03028 R12 2.86935 -0.00009 0.00000 0.00021 0.00025 2.86959 R13 2.02795 0.00001 0.00000 0.00002 0.00002 2.02797 R14 2.01029 -0.00025 0.00000 -0.00256 -0.00246 2.00782 R15 2.59606 -0.00042 0.00000 -0.00191 -0.00196 2.59411 R16 4.96823 0.00007 0.00000 0.01582 0.01582 4.98405 R17 2.80020 -0.00013 0.00000 -0.00101 -0.00100 2.79920 R18 2.00976 -0.00014 0.00000 -0.00179 -0.00169 2.00807 R19 4.99859 -0.00002 0.00000 -0.01299 -0.01297 4.98562 R20 2.79935 0.00000 0.00000 0.00065 0.00065 2.80000 R21 2.03926 0.00010 0.00000 -0.00019 -0.00019 2.03906 R22 2.05009 -0.00003 0.00000 -0.00014 -0.00014 2.04995 R23 2.94548 0.00015 0.00000 0.00027 0.00035 2.94582 R24 2.03799 0.00022 0.00000 0.00120 0.00120 2.03918 R25 2.04978 -0.00003 0.00000 0.00009 0.00009 2.04987 R26 2.63658 -0.00009 0.00000 0.00046 0.00046 2.63703 R27 2.25093 -0.00009 0.00000 -0.00002 -0.00002 2.25092 R28 2.63833 -0.00010 0.00000 -0.00118 -0.00120 2.63713 R29 2.25111 -0.00003 0.00000 -0.00013 -0.00013 2.25098 A1 2.07681 0.00001 0.00000 0.00027 0.00024 2.07704 A2 2.09507 -0.00002 0.00000 0.00031 0.00032 2.09540 A3 2.08363 0.00001 0.00000 -0.00006 -0.00006 2.08357 A4 1.64018 0.00000 0.00000 0.00242 0.00235 1.64253 A5 1.48193 0.00003 0.00000 0.01224 0.01224 1.49418 A6 2.09607 -0.00013 0.00000 -0.00074 -0.00077 2.09530 A7 2.08919 0.00009 0.00000 -0.00095 -0.00094 2.08826 A8 1.72542 -0.00009 0.00000 -0.00401 -0.00401 1.72141 A9 1.44039 0.00003 0.00000 -0.00579 -0.00573 1.43467 A10 2.15508 -0.00015 0.00000 -0.00585 -0.00599 2.14908 A11 2.02282 0.00006 0.00000 0.00107 0.00111 2.02393 A12 1.64807 0.00001 0.00000 -0.00258 -0.00264 1.64542 A13 1.51648 -0.00001 0.00000 -0.01198 -0.01194 1.50455 A14 2.09519 -0.00010 0.00000 0.00023 0.00018 2.09537 A15 2.08420 0.00015 0.00000 0.00296 0.00296 2.08717 A16 1.71749 -0.00007 0.00000 0.00265 0.00263 1.72012 A17 1.42086 0.00002 0.00000 0.00702 0.00706 1.42792 A18 2.14309 -0.00010 0.00000 0.00386 0.00371 2.14680 A19 2.02658 -0.00003 0.00000 -0.00248 -0.00240 2.02417 A20 2.07686 -0.00003 0.00000 -0.00032 -0.00034 2.07652 A21 2.08336 -0.00002 0.00000 -0.00011 -0.00011 2.08324 A22 2.09638 0.00005 0.00000 0.00000 0.00001 2.09640 A23 1.87224 0.00003 0.00000 0.00112 0.00092 1.87316 A24 1.67253 -0.00016 0.00000 0.00470 0.00479 1.67733 A25 2.20858 -0.00005 0.00000 0.00036 0.00049 2.20906 A26 1.33994 0.00000 0.00000 -0.01614 -0.01608 1.32386 A27 2.08825 0.00001 0.00000 0.00214 0.00205 2.09030 A28 2.28836 0.00008 0.00000 0.00009 -0.00028 2.28808 A29 1.88591 0.00005 0.00000 -0.00024 -0.00026 1.88565 A30 1.51146 -0.00010 0.00000 0.01482 0.01491 1.52637 A31 1.87602 0.00004 0.00000 0.00029 0.00007 1.87609 A32 1.69783 -0.00019 0.00000 -0.01356 -0.01346 1.68437 A33 2.20982 -0.00007 0.00000 -0.00057 -0.00049 2.20933 A34 2.28843 0.00010 0.00000 0.00269 0.00229 2.29073 A35 1.88378 0.00006 0.00000 0.00088 0.00087 1.88465 A36 1.29427 0.00005 0.00000 0.01782 0.01788 1.31216 A37 2.09044 0.00002 0.00000 -0.00076 -0.00082 2.08962 A38 1.56193 -0.00017 0.00000 -0.02217 -0.02208 1.53986 A39 1.94261 -0.00002 0.00000 0.00103 0.00106 1.94367 A40 1.84991 0.00000 0.00000 -0.00003 0.00001 1.84992 A41 1.96452 -0.00006 0.00000 0.00023 0.00013 1.96464 A42 1.85693 -0.00006 0.00000 -0.00259 -0.00261 1.85433 A43 1.94977 0.00009 0.00000 -0.00010 -0.00010 1.94967 A44 1.89332 0.00006 0.00000 0.00129 0.00136 1.89468 A45 1.96570 -0.00009 0.00000 -0.00039 -0.00050 1.96520 A46 1.94610 0.00000 0.00000 -0.00120 -0.00116 1.94495 A47 1.85032 0.00003 0.00000 -0.00048 -0.00046 1.84986 A48 1.94632 0.00008 0.00000 0.00226 0.00225 1.94856 A49 1.89363 0.00002 0.00000 0.00026 0.00034 1.89397 A50 1.85492 -0.00004 0.00000 -0.00057 -0.00059 1.85433 A51 1.86113 -0.00002 0.00000 0.00042 0.00041 1.86154 A52 2.28784 -0.00004 0.00000 0.00024 0.00025 2.28808 A53 2.13407 0.00006 0.00000 -0.00069 -0.00069 2.13338 A54 1.86291 -0.00008 0.00000 -0.00100 -0.00102 1.86189 A55 2.28839 0.00002 0.00000 -0.00017 -0.00016 2.28824 A56 2.13175 0.00006 0.00000 0.00112 0.00112 2.13287 A57 1.92322 -0.00001 0.00000 -0.00001 -0.00001 1.92322 D1 -1.18042 0.00005 0.00000 0.00263 0.00270 -1.17772 D2 -1.58831 0.00009 0.00000 -0.00136 -0.00121 -1.58951 D3 -2.95516 0.00001 0.00000 -0.00219 -0.00209 -2.95726 D4 0.60950 -0.00004 0.00000 -0.00078 -0.00076 0.60874 D5 1.70913 0.00003 0.00000 0.00494 0.00494 1.71407 D6 1.30124 0.00008 0.00000 0.00095 0.00104 1.30227 D7 -0.06562 0.00000 0.00000 0.00012 0.00015 -0.06547 D8 -2.78414 -0.00006 0.00000 0.00153 0.00148 -2.78266 D9 -0.01065 0.00000 0.00000 0.00796 0.00796 -0.00269 D10 2.88566 0.00000 0.00000 0.00604 0.00598 2.89164 D11 -2.90187 0.00002 0.00000 0.00561 0.00567 -2.89620 D12 -0.00556 0.00002 0.00000 0.00369 0.00369 -0.00187 D13 1.04879 -0.00004 0.00000 -0.02863 -0.02859 1.02019 D14 2.98570 -0.00004 0.00000 -0.02688 -0.02687 2.95883 D15 -1.06128 -0.00011 0.00000 -0.02750 -0.02745 -1.08873 D16 0.87563 -0.00011 0.00000 -0.02575 -0.02573 0.84990 D17 -0.55074 0.00004 0.00000 -0.01540 -0.01542 -0.56615 D18 -2.75417 -0.00001 0.00000 -0.01716 -0.01711 -2.77128 D19 1.51756 0.00003 0.00000 -0.01561 -0.01557 1.50199 D20 1.19058 0.00000 0.00000 -0.01522 -0.01531 1.17527 D21 -1.01285 -0.00004 0.00000 -0.01697 -0.01700 -1.02986 D22 -3.02431 0.00000 0.00000 -0.01542 -0.01546 -3.03978 D23 1.27764 0.00004 0.00000 -0.00327 -0.00339 1.27425 D24 -0.92579 -0.00001 0.00000 -0.00502 -0.00509 -0.93088 D25 -2.93725 0.00003 0.00000 -0.00347 -0.00355 -2.94080 D26 2.99679 0.00003 0.00000 -0.01366 -0.01372 2.98306 D27 0.79335 -0.00001 0.00000 -0.01542 -0.01541 0.77794 D28 -1.21811 0.00002 0.00000 -0.01386 -0.01387 -1.23198 D29 1.17340 -0.00003 0.00000 0.00310 0.00304 1.17644 D30 -1.72104 -0.00001 0.00000 0.00505 0.00505 -1.71599 D31 1.59334 -0.00006 0.00000 -0.00130 -0.00145 1.59189 D32 -1.30110 -0.00004 0.00000 0.00065 0.00056 -1.30054 D33 2.95843 -0.00002 0.00000 -0.00035 -0.00043 2.95799 D34 0.06399 -0.00001 0.00000 0.00160 0.00158 0.06557 D35 -0.61097 0.00001 0.00000 0.00095 0.00094 -0.61003 D36 2.77777 0.00003 0.00000 0.00290 0.00296 2.78073 D37 -0.96984 -0.00004 0.00000 -0.02891 -0.02892 -0.99876 D38 -2.91500 -0.00004 0.00000 -0.02466 -0.02469 -2.93969 D39 1.13545 0.00010 0.00000 -0.02596 -0.02599 1.10946 D40 -0.80971 0.00010 0.00000 -0.02171 -0.02176 -0.83147 D41 2.80144 0.00001 0.00000 -0.01627 -0.01631 2.78513 D42 -1.46988 -0.00008 0.00000 -0.01883 -0.01886 -1.48875 D43 0.59712 -0.00005 0.00000 -0.01715 -0.01713 0.57999 D44 1.05689 0.00000 0.00000 -0.01557 -0.01553 1.04136 D45 3.06875 -0.00009 0.00000 -0.01813 -0.01808 3.05067 D46 -1.14743 -0.00005 0.00000 -0.01645 -0.01635 -1.16378 D47 0.93736 -0.00003 0.00000 -0.00473 -0.00470 0.93265 D48 2.94922 -0.00011 0.00000 -0.00729 -0.00725 2.94197 D49 -1.26696 -0.00008 0.00000 -0.00561 -0.00552 -1.27248 D50 -0.75162 0.00002 0.00000 -0.01444 -0.01444 -0.76606 D51 1.26024 -0.00006 0.00000 -0.01700 -0.01699 1.24325 D52 -2.95594 -0.00003 0.00000 -0.01532 -0.01526 -2.97120 D53 -0.04402 0.00003 0.00000 0.03197 0.03196 -0.01206 D54 -1.84277 -0.00011 0.00000 0.01601 0.01605 -1.82671 D55 -0.07356 -0.00001 0.00000 0.04685 0.04692 -0.02664 D56 1.77076 -0.00014 0.00000 0.01717 0.01719 1.78795 D57 1.78716 0.00014 0.00000 0.02078 0.02073 1.80789 D58 -0.01159 0.00000 0.00000 0.00483 0.00482 -0.00676 D59 1.75762 0.00010 0.00000 0.03566 0.03569 1.79332 D60 -2.68125 -0.00004 0.00000 0.00598 0.00596 -2.67528 D61 -0.05578 0.00012 0.00000 0.04723 0.04718 -0.00860 D62 -1.85452 -0.00002 0.00000 0.03127 0.03127 -1.82325 D63 -0.08532 0.00008 0.00000 0.06211 0.06214 -0.02317 D64 1.75900 -0.00005 0.00000 0.03243 0.03241 1.79141 D65 -1.82969 0.00017 0.00000 0.02633 0.02631 -1.80338 D66 2.65475 0.00003 0.00000 0.01038 0.01041 2.66516 D67 -1.85922 0.00014 0.00000 0.04122 0.04128 -1.81795 D68 -0.01491 0.00000 0.00000 0.01153 0.01154 -0.00336 D69 -1.84359 0.00005 0.00000 -0.01189 -0.01178 -1.85536 D70 1.27916 -0.00003 0.00000 -0.01382 -0.01375 1.26541 D71 2.78662 0.00005 0.00000 -0.00433 -0.00430 2.78232 D72 -0.37382 -0.00003 0.00000 -0.00626 -0.00627 -0.38009 D73 0.08177 0.00004 0.00000 -0.00893 -0.00899 0.07278 D74 -3.07867 -0.00005 0.00000 -0.01086 -0.01097 -3.08963 D75 -2.22791 -0.00002 0.00000 -0.01471 -0.01451 -2.24241 D76 0.89484 -0.00010 0.00000 -0.01664 -0.01648 0.87836 D77 1.88164 -0.00006 0.00000 -0.01496 -0.01508 1.86656 D78 -1.24245 0.00002 0.00000 -0.01191 -0.01200 -1.25445 D79 -0.05715 -0.00004 0.00000 -0.01013 -0.01009 -0.06723 D80 3.10195 0.00004 0.00000 -0.00709 -0.00701 3.09493 D81 -2.76486 -0.00004 0.00000 -0.00909 -0.00910 -2.77396 D82 0.39424 0.00004 0.00000 -0.00604 -0.00603 0.38821 D83 2.27285 0.00001 0.00000 -0.01664 -0.01677 2.25608 D84 -0.85124 0.00009 0.00000 -0.01360 -0.01370 -0.86494 D85 -0.03169 0.00003 0.00000 0.02253 0.02251 -0.00918 D86 2.17163 0.00003 0.00000 0.02242 0.02237 2.19400 D87 -2.07443 0.00003 0.00000 0.02318 0.02315 -2.05128 D88 -2.23215 0.00004 0.00000 0.02103 0.02106 -2.21109 D89 -0.02883 0.00003 0.00000 0.02093 0.02092 -0.00791 D90 2.00829 0.00004 0.00000 0.02169 0.02170 2.03000 D91 2.00966 0.00003 0.00000 0.02345 0.02346 2.03313 D92 -2.07020 0.00002 0.00000 0.02335 0.02333 -2.04688 D93 -0.03308 0.00003 0.00000 0.02411 0.02411 -0.00897 D94 -0.11999 -0.00006 0.00000 0.00238 0.00248 -0.11751 D95 3.03841 0.00001 0.00000 0.00409 0.00422 3.04263 D96 0.11123 0.00006 0.00000 0.00440 0.00430 0.11553 D97 -3.04593 -0.00001 0.00000 0.00167 0.00155 -3.04438 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.079828 0.001800 NO RMS Displacement 0.020058 0.001200 NO Predicted change in Energy=-2.823816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042948 -0.148623 0.157469 2 6 0 -0.075362 0.076575 1.503455 3 6 0 2.407074 0.066064 0.378776 4 6 0 1.315992 -0.155668 -0.419120 5 1 0 -0.788436 -0.539492 -0.397241 6 1 0 1.443732 -0.553494 -1.407593 7 6 0 0.918307 -1.869311 2.081215 8 1 0 0.074485 -2.416378 1.738319 9 6 0 2.173402 -1.868251 1.525197 10 1 0 2.488958 -2.418717 0.672800 11 1 0 3.396798 -0.100807 -0.004489 12 1 0 -1.017873 -0.080519 1.994386 13 6 0 2.299476 1.033733 1.544088 14 1 0 3.072496 0.855679 2.275547 15 1 0 2.491737 2.019066 1.133095 16 6 0 0.881675 1.034479 2.192079 17 1 0 0.929310 0.848918 3.254026 18 1 0 0.450283 2.022935 2.075794 19 6 0 1.054716 -1.554717 3.522254 20 6 0 3.147357 -1.548141 2.594943 21 8 0 2.404781 -1.281696 3.746045 22 8 0 0.242225 -1.496599 4.391321 23 8 0 4.336547 -1.481862 2.577131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369814 0.000000 3 C 2.384147 2.725344 0.000000 4 C 1.397550 2.384554 1.369767 0.000000 5 H 1.073164 2.121476 3.343678 2.139256 0.000000 6 H 2.139051 3.343477 2.122027 1.073156 2.450221 7 C 2.725402 2.260013 2.976642 3.057188 3.290005 8 H 2.764560 2.508471 3.667676 3.362542 2.971187 9 C 3.060495 2.973174 2.260632 2.729186 3.772778 10 H 3.376663 3.673174 2.503456 2.772999 3.926549 11 H 3.358098 3.789624 1.074380 2.122423 4.226450 12 H 2.122320 1.074252 3.789715 3.358211 2.446054 13 C 2.900448 2.560793 1.518523 2.497219 3.972279 14 H 3.830540 3.333488 2.159633 3.371847 4.898683 15 H 3.412813 3.240438 2.095324 2.919112 4.432571 16 C 2.498566 1.519113 2.559831 2.902316 3.459947 17 H 3.371853 2.161106 3.326215 3.827625 4.267328 18 H 2.926014 2.095756 3.246266 3.423501 3.770459 19 C 3.784514 2.830855 3.786457 4.190468 4.448633 20 C 4.187754 3.770539 2.839907 3.791761 5.045890 21 O 4.442970 3.609047 3.626977 4.449944 5.283401 22 O 4.447724 3.303863 4.819647 5.107975 4.990856 23 O 5.105612 4.800671 3.309336 4.456462 6.000033 6 7 8 9 10 6 H 0.000000 7 C 3.765532 0.000000 8 H 3.904093 1.062495 0.000000 9 C 3.295794 1.372742 2.179751 0.000000 10 H 2.983218 2.180006 2.639132 1.062624 0.000000 11 H 2.447058 3.690621 4.408743 2.638275 2.579845 12 H 4.225716 2.637443 2.591341 3.687866 4.417196 13 C 3.458903 3.259417 4.109936 2.904783 3.565734 14 H 4.266633 3.479061 4.470239 2.964994 3.692016 15 H 3.764502 4.300476 5.087492 3.919990 4.461592 16 C 3.974318 2.906137 3.572935 3.246403 4.100747 17 H 4.895108 2.960469 3.700034 3.452481 4.446647 18 H 4.445101 3.920288 4.467954 4.291111 5.084571 19 C 5.045510 1.481273 2.210370 2.310411 3.304986 20 C 4.462282 2.309920 3.306083 1.481694 2.210436 21 O 5.292815 2.307934 3.278528 2.308626 3.277917 22 O 5.996705 2.435691 2.812925 3.475951 4.441341 23 O 5.010815 3.475689 4.443208 2.436198 2.813851 11 12 13 14 15 11 H 0.000000 12 H 4.846156 0.000000 13 C 2.211196 3.528332 0.000000 14 H 2.493712 4.205548 1.079025 0.000000 15 H 2.570427 4.179407 1.084787 1.730881 0.000000 16 C 3.526985 2.211467 1.558862 2.199689 2.164061 17 H 4.196236 2.498413 2.198954 2.355995 2.882495 18 H 4.185667 2.566443 2.163503 2.877219 2.248607 19 C 4.476284 2.967029 3.487498 3.381675 4.532664 20 C 2.985640 4.456873 2.913635 2.426101 3.910474 21 O 4.055257 4.028113 3.197017 2.678914 4.210713 22 O 5.587729 3.055884 4.329157 4.245015 5.294927 23 O 3.074931 5.565354 3.397801 2.674486 4.212489 16 17 18 19 20 16 C 0.000000 17 H 1.079090 0.000000 18 H 1.084743 1.730900 0.000000 19 C 2.916033 2.421804 3.906045 0.000000 20 C 3.459124 3.331668 4.505142 2.288906 0.000000 21 O 3.177944 2.637918 4.186931 1.395457 1.395510 22 O 3.413491 2.695733 4.218066 1.191133 3.416053 23 O 4.291430 4.183298 5.257184 3.415989 1.191169 21 22 23 21 O 0.000000 22 O 2.266983 0.000000 23 O 2.266748 4.478278 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.289512 -0.726729 -0.644485 2 6 0 -1.355592 -1.370451 0.123503 3 6 0 -1.388784 1.354500 0.091268 4 6 0 -2.305603 0.670613 -0.662393 5 1 0 -2.838747 -1.269176 -1.389987 6 1 0 -2.865652 1.180681 -1.422550 7 6 0 0.390196 -0.689854 -1.140091 8 1 0 0.082047 -1.328061 -1.931692 9 6 0 0.380503 0.682843 -1.145242 10 1 0 0.068812 1.311011 -1.943630 11 1 0 -1.271532 2.414898 -0.035617 12 1 0 -1.214244 -2.430570 0.022574 13 6 0 -0.952822 0.792966 1.433106 14 1 0 -0.008710 1.211182 1.746221 15 1 0 -1.689289 1.133493 2.153121 16 6 0 -0.926796 -0.765594 1.449393 17 1 0 0.033581 -1.144370 1.763462 18 1 0 -1.645368 -1.114482 2.183286 19 6 0 1.446676 -1.137614 -0.203325 20 6 0 1.428005 1.151212 -0.207806 21 8 0 1.967267 0.012259 0.391719 22 8 0 1.834498 -2.228685 0.075879 23 8 0 1.797168 2.249432 0.068808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024365 0.9014227 0.6868819 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4077697370 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603586990 A.U. after 13 cycles Convg = 0.3245D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094200 -0.000030991 -0.000234317 2 6 -0.000155410 0.000117597 0.000309293 3 6 0.000519108 -0.000000872 -0.000118973 4 6 -0.000126294 -0.000058832 -0.000083043 5 1 0.000009482 0.000008339 -0.000012588 6 1 0.000033876 0.000032150 0.000001065 7 6 0.000265835 0.000400382 0.000292164 8 1 -0.000538095 -0.000341843 -0.000130466 9 6 0.000278843 0.000078205 0.000374653 10 1 0.000173580 -0.000239071 -0.000488634 11 1 -0.000278722 0.000021020 0.000101356 12 1 0.000192640 -0.000008491 -0.000056264 13 6 -0.000050144 0.000009354 0.000057487 14 1 -0.000027282 0.000002944 0.000022391 15 1 -0.000062213 0.000021744 -0.000001665 16 6 -0.000010729 0.000030749 0.000107752 17 1 -0.000017094 0.000065123 -0.000144929 18 1 -0.000014829 -0.000001781 -0.000017038 19 6 -0.000048843 0.000022041 0.000014138 20 6 -0.000038224 -0.000028339 -0.000051716 21 8 -0.000019586 -0.000013512 0.000005326 22 8 -0.000012556 -0.000036916 0.000063547 23 8 0.000020859 -0.000049002 -0.000009539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538095 RMS 0.000170120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000525769 RMS 0.000078219 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 18 20 21 22 33 34 36 37 40 41 42 43 44 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04000 -0.00030 0.00091 0.00511 0.00964 Eigenvalues --- 0.01200 0.01278 0.01363 0.01492 0.01597 Eigenvalues --- 0.01719 0.02026 0.02564 0.02757 0.03115 Eigenvalues --- 0.03333 0.03567 0.03878 0.04075 0.04134 Eigenvalues --- 0.04762 0.04953 0.06538 0.06656 0.06812 Eigenvalues --- 0.07387 0.07641 0.07788 0.09003 0.09065 Eigenvalues --- 0.10045 0.12076 0.12295 0.12699 0.12984 Eigenvalues --- 0.14037 0.16439 0.19764 0.20383 0.23099 Eigenvalues --- 0.24120 0.24409 0.25193 0.26078 0.26542 Eigenvalues --- 0.27756 0.29290 0.29383 0.29822 0.30531 Eigenvalues --- 0.30946 0.31455 0.32292 0.33185 0.35366 Eigenvalues --- 0.35424 0.37414 0.40617 0.43205 0.46608 Eigenvalues --- 0.56170 0.85613 0.87085 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 0.43200 0.42353 0.26309 0.25463 0.22326 R10 D66 D60 D81 D54 1 0.17801 0.15448 -0.13652 -0.13041 0.12423 RFO step: Lambda0=1.857802332D-08 Lambda=-3.15226127D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.02957228 RMS(Int)= 0.00061196 Iteration 2 RMS(Cart)= 0.00071093 RMS(Int)= 0.00021374 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00021374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58857 0.00028 0.00000 0.00595 0.00603 2.59461 R2 2.64099 0.00010 0.00000 -0.00134 -0.00114 2.63985 R3 2.02799 0.00000 0.00000 -0.00005 -0.00005 2.02793 R4 4.27081 0.00004 0.00000 -0.11748 -0.11763 4.15317 R5 4.74032 0.00013 0.00000 -0.08459 -0.08445 4.65587 R6 2.03004 -0.00017 0.00000 -0.00354 -0.00371 2.02633 R7 2.87071 -0.00003 0.00000 0.00455 0.00449 2.87520 R8 2.58848 0.00019 0.00000 -0.00199 -0.00189 2.58660 R9 4.27198 0.00004 0.00000 0.10883 0.10873 4.38070 R10 4.73085 0.00012 0.00000 0.06329 0.06340 4.79425 R11 2.03028 -0.00023 0.00000 -0.00213 -0.00223 2.02805 R12 2.86959 0.00012 0.00000 -0.00238 -0.00244 2.86715 R13 2.02797 -0.00001 0.00000 -0.00029 -0.00029 2.02768 R14 2.00782 0.00053 0.00000 0.01720 0.01702 2.02484 R15 2.59411 0.00033 0.00000 0.00567 0.00570 2.59981 R16 4.98405 -0.00003 0.00000 -0.13705 -0.13691 4.84713 R17 2.79920 0.00004 0.00000 0.00834 0.00832 2.80752 R18 2.00807 0.00047 0.00000 0.00559 0.00553 2.01360 R19 4.98562 -0.00006 0.00000 0.13166 0.13170 5.11732 R20 2.80000 -0.00008 0.00000 -0.01144 -0.01137 2.78862 R21 2.03906 0.00000 0.00000 -0.00095 -0.00095 2.03811 R22 2.04995 0.00001 0.00000 0.00085 0.00085 2.05080 R23 2.94582 0.00000 0.00000 -0.00159 -0.00175 2.94407 R24 2.03918 -0.00015 0.00000 -0.00139 -0.00139 2.03779 R25 2.04987 0.00001 0.00000 -0.00037 -0.00037 2.04950 R26 2.63703 0.00002 0.00000 -0.00783 -0.00791 2.62912 R27 2.25092 0.00005 0.00000 0.00079 0.00079 2.25171 R28 2.63713 0.00006 0.00000 0.00710 0.00706 2.64419 R29 2.25098 0.00002 0.00000 0.00060 0.00060 2.25158 A1 2.07704 -0.00003 0.00000 -0.00353 -0.00363 2.07341 A2 2.09540 0.00003 0.00000 0.00163 0.00166 2.09706 A3 2.08357 0.00000 0.00000 0.00200 0.00210 2.08567 A4 1.64253 0.00000 0.00000 0.01663 0.01691 1.65944 A5 1.49418 -0.00001 0.00000 0.01503 0.01521 1.50939 A6 2.09530 0.00006 0.00000 0.00431 0.00423 2.09953 A7 2.08826 -0.00003 0.00000 -0.01716 -0.01799 2.07027 A8 1.72141 0.00001 0.00000 0.03481 0.03490 1.75631 A9 1.43467 -0.00005 0.00000 -0.02446 -0.02455 1.41012 A10 2.14908 0.00012 0.00000 0.04643 0.04666 2.19574 A11 2.02393 -0.00004 0.00000 -0.00174 -0.00158 2.02236 A12 1.64542 0.00002 0.00000 -0.01278 -0.01260 1.63282 A13 1.50455 0.00000 0.00000 -0.01022 -0.00990 1.49465 A14 2.09537 0.00004 0.00000 -0.00081 -0.00071 2.09466 A15 2.08717 -0.00009 0.00000 0.01189 0.01117 2.09834 A16 1.72012 -0.00001 0.00000 -0.03133 -0.03126 1.68886 A17 1.42792 -0.00004 0.00000 0.02140 0.02134 1.44925 A18 2.14680 0.00009 0.00000 -0.03629 -0.03631 2.11049 A19 2.02417 0.00004 0.00000 -0.00076 -0.00054 2.02364 A20 2.07652 0.00002 0.00000 0.00398 0.00388 2.08040 A21 2.08324 0.00003 0.00000 -0.00024 -0.00018 2.08307 A22 2.09640 -0.00005 0.00000 -0.00190 -0.00186 2.09454 A23 1.87316 0.00002 0.00000 0.02878 0.02861 1.90177 A24 1.67733 0.00006 0.00000 -0.01206 -0.01191 1.66542 A25 2.20906 0.00006 0.00000 -0.00063 -0.00119 2.20787 A26 1.32386 -0.00004 0.00000 -0.00140 -0.00169 1.32217 A27 2.09030 -0.00005 0.00000 -0.00646 -0.00649 2.08381 A28 2.28808 -0.00001 0.00000 0.04117 0.04125 2.32933 A29 1.88565 -0.00002 0.00000 -0.00568 -0.00551 1.88014 A30 1.52637 0.00005 0.00000 -0.01636 -0.01628 1.51009 A31 1.87609 -0.00003 0.00000 -0.02919 -0.02926 1.84683 A32 1.68437 0.00007 0.00000 0.00093 0.00101 1.68538 A33 2.20933 0.00006 0.00000 0.01290 0.01218 2.22151 A34 2.29073 -0.00007 0.00000 -0.04253 -0.04232 2.24841 A35 1.88465 -0.00004 0.00000 0.00422 0.00399 1.88864 A36 1.31216 -0.00002 0.00000 -0.01149 -0.01159 1.30057 A37 2.08962 -0.00001 0.00000 0.00709 0.00651 2.09613 A38 1.53986 0.00007 0.00000 0.00721 0.00712 1.54697 A39 1.94367 0.00000 0.00000 -0.00211 -0.00175 1.94192 A40 1.84992 -0.00002 0.00000 0.00577 0.00604 1.85597 A41 1.96464 0.00008 0.00000 -0.00188 -0.00292 1.96173 A42 1.85433 0.00003 0.00000 -0.00705 -0.00722 1.84711 A43 1.94967 -0.00005 0.00000 0.00253 0.00283 1.95250 A44 1.89468 -0.00005 0.00000 0.00275 0.00307 1.89775 A45 1.96520 0.00003 0.00000 0.00319 0.00213 1.96733 A46 1.94495 0.00000 0.00000 0.00290 0.00324 1.94819 A47 1.84986 -0.00002 0.00000 -0.00814 -0.00785 1.84202 A48 1.94856 -0.00002 0.00000 -0.00066 -0.00034 1.94823 A49 1.89397 0.00001 0.00000 0.00037 0.00068 1.89465 A50 1.85433 0.00000 0.00000 0.00178 0.00161 1.85594 A51 1.86154 -0.00004 0.00000 0.00102 0.00096 1.86250 A52 2.28808 0.00004 0.00000 -0.00612 -0.00617 2.28191 A53 2.13338 -0.00001 0.00000 0.00477 0.00472 2.13810 A54 1.86189 0.00002 0.00000 0.00000 0.00012 1.86201 A55 2.28824 -0.00003 0.00000 0.00546 0.00539 2.29363 A56 2.13287 0.00001 0.00000 -0.00556 -0.00563 2.12725 A57 1.92322 0.00007 0.00000 0.00095 0.00093 1.92415 D1 -1.17772 0.00001 0.00000 -0.02302 -0.02299 -1.20071 D2 -1.58951 -0.00010 0.00000 -0.03553 -0.03571 -1.62523 D3 -2.95726 -0.00002 0.00000 -0.01512 -0.01535 -2.97261 D4 0.60874 0.00002 0.00000 0.02417 0.02379 0.63252 D5 1.71407 0.00003 0.00000 -0.02228 -0.02212 1.69194 D6 1.30227 -0.00008 0.00000 -0.03479 -0.03485 1.26743 D7 -0.06547 0.00000 0.00000 -0.01438 -0.01448 -0.07995 D8 -2.78266 0.00004 0.00000 0.02491 0.02465 -2.75801 D9 -0.00269 0.00001 0.00000 0.00151 0.00143 -0.00127 D10 2.89164 0.00004 0.00000 0.00950 0.00958 2.90122 D11 -2.89620 -0.00002 0.00000 0.00083 0.00062 -2.89558 D12 -0.00187 0.00001 0.00000 0.00881 0.00878 0.00691 D13 1.02019 -0.00001 0.00000 0.00047 0.00068 1.02087 D14 2.95883 0.00000 0.00000 -0.00340 -0.00322 2.95561 D15 -1.08873 0.00002 0.00000 0.00836 0.00836 -1.08038 D16 0.84990 0.00003 0.00000 0.00449 0.00446 0.85436 D17 -0.56615 -0.00003 0.00000 -0.07434 -0.07422 -0.64037 D18 -2.77128 -0.00003 0.00000 -0.07832 -0.07809 -2.84937 D19 1.50199 -0.00002 0.00000 -0.07725 -0.07715 1.42484 D20 1.17527 -0.00003 0.00000 -0.03806 -0.03837 1.13689 D21 -1.02986 -0.00003 0.00000 -0.04204 -0.04225 -1.07210 D22 -3.03978 -0.00002 0.00000 -0.04097 -0.04131 -3.08108 D23 1.27425 0.00001 0.00000 -0.03149 -0.03135 1.24290 D24 -0.93088 0.00001 0.00000 -0.03547 -0.03523 -0.96610 D25 -2.94080 0.00003 0.00000 -0.03441 -0.03428 -2.97508 D26 2.98306 -0.00002 0.00000 -0.03823 -0.03838 2.94468 D27 0.77794 -0.00002 0.00000 -0.04221 -0.04226 0.73568 D28 -1.23198 0.00000 0.00000 -0.04115 -0.04131 -1.27329 D29 1.17644 0.00000 0.00000 -0.02507 -0.02497 1.15147 D30 -1.71599 -0.00004 0.00000 -0.03336 -0.03343 -1.74942 D31 1.59189 0.00010 0.00000 -0.02942 -0.02930 1.56259 D32 -1.30054 0.00006 0.00000 -0.03771 -0.03776 -1.33830 D33 2.95799 0.00004 0.00000 -0.01040 -0.01017 2.94782 D34 0.06557 0.00000 0.00000 -0.01869 -0.01863 0.04693 D35 -0.61003 0.00002 0.00000 0.01676 0.01705 -0.59298 D36 2.78073 -0.00002 0.00000 0.00846 0.00859 2.78932 D37 -0.99876 0.00000 0.00000 0.00197 0.00182 -0.99694 D38 -2.93969 0.00001 0.00000 0.00421 0.00416 -2.93553 D39 1.10946 -0.00010 0.00000 0.00583 0.00574 1.11520 D40 -0.83147 -0.00008 0.00000 0.00808 0.00808 -0.82339 D41 2.78513 0.00000 0.00000 -0.06724 -0.06734 2.71779 D42 -1.48875 0.00002 0.00000 -0.07338 -0.07335 -1.56210 D43 0.57999 0.00000 0.00000 -0.06745 -0.06743 0.51256 D44 1.04136 0.00000 0.00000 -0.03631 -0.03620 1.00516 D45 3.05067 0.00003 0.00000 -0.04245 -0.04221 3.00846 D46 -1.16378 0.00000 0.00000 -0.03652 -0.03628 -1.20007 D47 0.93265 0.00001 0.00000 -0.03442 -0.03460 0.89806 D48 2.94197 0.00003 0.00000 -0.04055 -0.04061 2.90136 D49 -1.27248 0.00001 0.00000 -0.03463 -0.03469 -1.30717 D50 -0.76606 -0.00002 0.00000 -0.04134 -0.04137 -0.80743 D51 1.24325 0.00000 0.00000 -0.04748 -0.04739 1.19587 D52 -2.97120 -0.00002 0.00000 -0.04155 -0.04146 -3.01266 D53 -0.01206 0.00000 0.00000 0.00124 0.00126 -0.01080 D54 -1.82671 0.00008 0.00000 0.04723 0.04744 -1.77927 D55 -0.02664 0.00004 0.00000 0.00106 0.00119 -0.02545 D56 1.78795 0.00006 0.00000 -0.00791 -0.00790 1.78005 D57 1.80789 -0.00005 0.00000 0.03593 0.03586 1.84374 D58 -0.00676 0.00003 0.00000 0.08192 0.08204 0.07527 D59 1.79332 -0.00001 0.00000 0.03575 0.03578 1.82909 D60 -2.67528 0.00001 0.00000 0.02678 0.02670 -2.64859 D61 -0.00860 -0.00003 0.00000 -0.00157 -0.00176 -0.01036 D62 -1.82325 0.00005 0.00000 0.04442 0.04442 -1.77883 D63 -0.02317 0.00001 0.00000 -0.00175 -0.00184 -0.02501 D64 1.79141 0.00003 0.00000 -0.01072 -0.01092 1.78050 D65 -1.80338 -0.00007 0.00000 0.00539 0.00539 -1.79799 D66 2.66516 0.00001 0.00000 0.05139 0.05157 2.71673 D67 -1.81795 -0.00004 0.00000 0.00522 0.00531 -1.81263 D68 -0.00336 -0.00001 0.00000 -0.00375 -0.00377 -0.00713 D69 -1.85536 -0.00005 0.00000 -0.02407 -0.02396 -1.87933 D70 1.26541 -0.00002 0.00000 -0.04278 -0.04264 1.22277 D71 2.78232 0.00001 0.00000 -0.02531 -0.02530 2.75702 D72 -0.38009 0.00004 0.00000 -0.04403 -0.04398 -0.42407 D73 0.07278 0.00000 0.00000 0.00094 0.00095 0.07374 D74 -3.08963 0.00002 0.00000 -0.01777 -0.01773 -3.10736 D75 -2.24241 0.00000 0.00000 -0.03553 -0.03573 -2.27814 D76 0.87836 0.00002 0.00000 -0.05424 -0.05441 0.82395 D77 1.86656 0.00001 0.00000 -0.02444 -0.02456 1.84200 D78 -1.25445 0.00000 0.00000 -0.01831 -0.01842 -1.27288 D79 -0.06723 0.00002 0.00000 0.00568 0.00566 -0.06157 D80 3.09493 0.00001 0.00000 0.01181 0.01180 3.10673 D81 -2.77396 -0.00002 0.00000 -0.04693 -0.04686 -2.82082 D82 0.38821 -0.00003 0.00000 -0.04080 -0.04072 0.34748 D83 2.25608 -0.00004 0.00000 -0.03630 -0.03619 2.21989 D84 -0.86494 -0.00005 0.00000 -0.03017 -0.03005 -0.89499 D85 -0.00918 0.00001 0.00000 0.09034 0.09035 0.08117 D86 2.19400 0.00002 0.00000 0.09624 0.09614 2.29015 D87 -2.05128 0.00002 0.00000 0.09826 0.09833 -1.95295 D88 -2.21109 -0.00002 0.00000 0.09263 0.09275 -2.11834 D89 -0.00791 -0.00001 0.00000 0.09854 0.09855 0.09064 D90 2.03000 -0.00001 0.00000 0.10056 0.10073 2.13073 D91 2.03313 0.00001 0.00000 0.09809 0.09804 2.13116 D92 -2.04688 0.00002 0.00000 0.10399 0.10383 -1.94305 D93 -0.00897 0.00001 0.00000 0.10601 0.10602 0.09704 D94 -0.11751 0.00001 0.00000 0.00275 0.00271 -0.11480 D95 3.04263 -0.00001 0.00000 0.01958 0.01965 3.06228 D96 0.11553 -0.00001 0.00000 -0.00492 -0.00489 0.11064 D97 -3.04438 0.00000 0.00000 -0.01023 -0.01015 -3.05454 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.132697 0.001800 NO RMS Displacement 0.029575 0.001200 NO Predicted change in Energy=-7.839022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043907 -0.170042 0.168307 2 6 0 -0.058544 0.033201 1.522317 3 6 0 2.406456 0.098621 0.359966 4 6 0 1.308911 -0.136502 -0.423386 5 1 0 -0.785767 -0.572383 -0.380681 6 1 0 1.432296 -0.508171 -1.422372 7 6 0 0.913827 -1.858070 2.077071 8 1 0 0.062010 -2.417444 1.745976 9 6 0 2.175990 -1.888982 1.530530 10 1 0 2.490126 -2.419051 0.661195 11 1 0 3.391985 -0.047474 -0.038962 12 1 0 -0.989229 -0.139064 2.026251 13 6 0 2.305701 1.024250 1.557899 14 1 0 3.063260 0.798330 2.291574 15 1 0 2.534016 2.020761 1.193784 16 6 0 0.878215 1.034401 2.181873 17 1 0 0.911167 0.902707 3.251647 18 1 0 0.432421 2.007664 2.007894 19 6 0 1.053152 -1.526716 3.518605 20 6 0 3.147397 -1.571471 2.595038 21 8 0 2.403525 -1.278524 3.743398 22 8 0 0.232230 -1.426379 4.376400 23 8 0 4.337574 -1.516490 2.585170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373007 0.000000 3 C 2.385488 2.726089 0.000000 4 C 1.396947 2.384217 1.368768 0.000000 5 H 1.073137 2.125320 3.345009 2.139974 0.000000 6 H 2.138274 3.344680 2.119885 1.073003 2.451335 7 C 2.692504 2.197763 3.000838 3.061400 3.253022 8 H 2.745940 2.463782 3.707834 3.385793 2.940348 9 C 3.058788 2.947541 2.318167 2.764199 3.762733 10 H 3.359311 3.640163 2.537008 2.789554 3.902199 11 H 3.356726 3.788172 1.073198 2.120119 4.224442 12 H 2.126096 1.072287 3.789944 3.358895 2.454075 13 C 2.910845 2.563805 1.517230 2.503283 3.983027 14 H 3.816085 3.304971 2.156872 3.364916 4.882090 15 H 3.471580 3.283245 2.099083 2.961403 4.497143 16 C 2.490222 1.521490 2.555494 2.888579 3.452140 17 H 3.377858 2.164939 3.353247 3.839795 4.271918 18 H 2.877053 2.091730 3.202644 3.358096 3.721010 19 C 3.752818 2.766654 3.801336 4.187768 4.415519 20 C 4.181469 3.742160 2.886824 3.814453 5.032182 21 O 4.424682 3.565895 3.652964 4.456958 5.261011 22 O 4.395669 3.218807 4.815042 5.085368 4.939175 23 O 5.107811 4.780905 3.359961 4.486488 5.994683 6 7 8 9 10 6 H 0.000000 7 C 3.786441 0.000000 8 H 3.944799 1.071502 0.000000 9 C 3.343554 1.375760 2.189658 0.000000 10 H 3.018562 2.191830 2.659417 1.065551 0.000000 11 H 2.442631 3.727884 4.459988 2.707970 2.632099 12 H 4.230014 2.564992 2.524811 3.650556 4.378084 13 C 3.463115 3.242626 4.112759 2.916247 3.562922 14 H 4.261500 3.423818 4.432424 2.930543 3.652145 15 H 3.801783 4.295409 5.110127 3.940517 4.471858 16 C 3.959434 2.894588 3.573714 3.264144 4.103297 17 H 4.910052 3.000254 3.743196 3.515046 4.498625 18 H 4.369886 3.896208 4.448302 4.295551 5.063946 19 C 5.059095 1.485674 2.217650 2.311805 3.320534 20 C 4.495750 2.310685 3.310014 1.475677 2.211368 21 O 5.312429 2.309052 3.281695 2.306776 3.287595 22 O 5.992414 2.436770 2.816082 3.477238 4.459400 23 O 5.051509 3.478057 4.449316 2.433816 2.815912 11 12 13 14 15 11 H 0.000000 12 H 4.844432 0.000000 13 C 2.208749 3.525509 0.000000 14 H 2.500968 4.167945 1.078524 0.000000 15 H 2.556046 4.215578 1.085238 1.726146 0.000000 16 C 3.524429 2.211014 1.557935 2.200496 2.165849 17 H 4.229114 2.489656 2.197335 2.358842 2.849296 18 H 4.143939 2.574853 2.163048 2.909342 2.253807 19 C 4.507170 2.885137 3.452633 3.309377 4.492477 20 C 3.052924 4.414406 2.919226 2.390633 3.904342 21 O 4.098631 3.969602 3.176278 2.618466 4.171671 22 O 5.601862 2.944884 4.271864 4.160596 5.225902 23 O 3.152493 5.530327 3.411621 2.658659 4.207247 16 17 18 19 20 16 C 0.000000 17 H 1.078354 0.000000 18 H 1.084546 1.731199 0.000000 19 C 2.894267 2.448168 3.893507 0.000000 20 C 3.480009 3.399032 4.530567 2.289288 0.000000 21 O 3.180338 2.688255 4.206691 1.391272 1.399248 22 O 3.359864 2.674073 4.176428 1.191551 3.419430 23 O 4.317043 4.246996 5.291798 3.414503 1.191487 21 22 23 21 O 0.000000 22 O 2.266512 0.000000 23 O 2.266862 4.480009 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.278125 0.700674 -0.660377 2 6 0 1.325307 1.350961 0.084213 3 6 0 1.405366 -1.373549 0.131103 4 6 0 2.315334 -0.695533 -0.634259 5 1 0 2.824219 1.229782 -1.417641 6 1 0 2.895422 -1.220034 -1.368923 7 6 0 -0.370652 0.682333 -1.143314 8 1 0 -0.066368 1.320273 -1.948647 9 6 0 -0.399399 -0.693078 -1.154853 10 1 0 -0.067301 -1.339106 -1.934442 11 1 0 1.302416 -2.436709 0.026958 12 1 0 1.172471 2.405584 -0.034998 13 6 0 0.921766 -0.785171 1.443326 14 1 0 -0.046356 -1.175931 1.713996 15 1 0 1.607423 -1.137716 2.207086 16 6 0 0.937754 0.772670 1.437103 17 1 0 0.004698 1.181092 1.791286 18 1 0 1.701459 1.112739 2.128007 19 6 0 -1.419283 1.148745 -0.199884 20 6 0 -1.450448 -1.140238 -0.220527 21 8 0 -1.965466 0.010966 0.385592 22 8 0 -1.765391 2.249941 0.095700 23 8 0 -1.843055 -2.229264 0.061474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019969 0.9054662 0.6891829 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9851083368 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603107864 A.U. after 17 cycles Convg = 0.5366D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031967 0.000096108 0.000216048 2 6 0.001252594 0.001535214 -0.001191632 3 6 -0.000449936 -0.000850626 0.001681276 4 6 -0.000641967 0.000070240 -0.000516548 5 1 0.000097143 -0.000137502 -0.000132130 6 1 0.000059366 -0.000244075 0.000006385 7 6 -0.003165152 -0.004038712 -0.001837252 8 1 0.005183868 0.002600304 0.001934457 9 6 -0.000622599 0.001571855 -0.003098452 10 1 -0.001150921 0.000077345 0.002315547 11 1 0.000477064 -0.000659359 -0.000010661 12 1 -0.001387150 0.000194816 0.000168844 13 6 0.000530937 0.000316425 -0.000013056 14 1 -0.000057549 0.000127853 0.000183068 15 1 -0.000811597 -0.000034469 -0.000371281 16 6 -0.000205869 0.000417657 -0.000534632 17 1 0.000065193 -0.000620179 0.000492451 18 1 0.000179757 0.000206850 0.000177957 19 6 -0.000353411 0.000669204 0.000222119 20 6 0.000650757 0.000710192 -0.000147897 21 8 -0.000076156 -0.000542421 0.000386339 22 8 0.000499785 -0.000981430 -0.000070918 23 8 -0.000106125 -0.000485289 0.000139970 ------------------------------------------------------------------- Cartesian Forces: Max 0.005183868 RMS 0.001232489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005312818 RMS 0.000525901 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 20 21 22 34 37 38 39 40 41 42 43 44 46 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04002 0.00079 0.00241 0.00555 0.00920 Eigenvalues --- 0.01137 0.01249 0.01447 0.01490 0.01591 Eigenvalues --- 0.01736 0.02023 0.02560 0.02763 0.03113 Eigenvalues --- 0.03326 0.03586 0.03875 0.04073 0.04131 Eigenvalues --- 0.04749 0.04970 0.06559 0.06655 0.06802 Eigenvalues --- 0.07353 0.07643 0.07788 0.08989 0.09075 Eigenvalues --- 0.10035 0.12104 0.12310 0.12691 0.12979 Eigenvalues --- 0.14021 0.16428 0.19755 0.20384 0.23113 Eigenvalues --- 0.24116 0.24437 0.25179 0.26035 0.26577 Eigenvalues --- 0.27934 0.29290 0.29385 0.29823 0.30533 Eigenvalues --- 0.30947 0.31520 0.32285 0.33333 0.35368 Eigenvalues --- 0.35429 0.37412 0.40699 0.43185 0.46614 Eigenvalues --- 0.56184 0.85614 0.87086 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 0.43291 0.42404 0.26622 0.26364 0.21487 R10 D66 D60 D81 D54 1 0.19627 0.15002 -0.13816 -0.12867 0.11953 RFO step: Lambda0=7.427821235D-07 Lambda=-8.19438948D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02193332 RMS(Int)= 0.00033716 Iteration 2 RMS(Cart)= 0.00037178 RMS(Int)= 0.00013908 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00013908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59461 -0.00029 0.00000 -0.00503 -0.00507 2.58954 R2 2.63985 -0.00082 0.00000 0.00111 0.00104 2.64089 R3 2.02793 0.00004 0.00000 0.00004 0.00004 2.02797 R4 4.15317 0.00106 0.00000 0.10079 0.10073 4.25390 R5 4.65587 -0.00060 0.00000 0.06439 0.06442 4.72030 R6 2.02633 0.00097 0.00000 0.00314 0.00304 2.02937 R7 2.87520 -0.00016 0.00000 -0.00471 -0.00467 2.87053 R8 2.58660 0.00022 0.00000 0.00212 0.00209 2.58869 R9 4.38070 -0.00023 0.00000 -0.08895 -0.08899 4.29172 R10 4.79425 -0.00043 0.00000 -0.04182 -0.04184 4.75241 R11 2.02805 0.00064 0.00000 0.00151 0.00148 2.02953 R12 2.86715 0.00011 0.00000 0.00274 0.00276 2.86990 R13 2.02768 0.00009 0.00000 0.00029 0.00029 2.02797 R14 2.02484 -0.00531 0.00000 -0.01578 -0.01583 2.00901 R15 2.59981 -0.00101 0.00000 -0.00492 -0.00489 2.59492 R16 4.84713 0.00087 0.00000 0.11535 0.11544 4.96257 R17 2.80752 0.00023 0.00000 -0.00602 -0.00604 2.80147 R18 2.01360 -0.00203 0.00000 -0.00463 -0.00455 2.00905 R19 5.11732 -0.00038 0.00000 -0.10857 -0.10855 5.00878 R20 2.78862 0.00044 0.00000 0.00914 0.00918 2.79781 R21 2.03811 0.00006 0.00000 0.00056 0.00056 2.03868 R22 2.05080 -0.00008 0.00000 -0.00083 -0.00083 2.04998 R23 2.94407 -0.00031 0.00000 0.00127 0.00135 2.94542 R24 2.03779 0.00057 0.00000 0.00143 0.00143 2.03922 R25 2.04950 0.00008 0.00000 0.00041 0.00041 2.04991 R26 2.62912 -0.00003 0.00000 0.00681 0.00676 2.63588 R27 2.25171 -0.00048 0.00000 -0.00069 -0.00069 2.25102 R28 2.64419 0.00009 0.00000 -0.00567 -0.00568 2.63852 R29 2.25158 -0.00013 0.00000 -0.00059 -0.00059 2.25099 A1 2.07341 -0.00005 0.00000 0.00241 0.00244 2.07584 A2 2.09706 0.00022 0.00000 -0.00034 -0.00037 2.09669 A3 2.08567 -0.00021 0.00000 -0.00212 -0.00212 2.08355 A4 1.65944 -0.00028 0.00000 -0.01295 -0.01273 1.64671 A5 1.50939 0.00000 0.00000 -0.00632 -0.00626 1.50313 A6 2.09953 -0.00043 0.00000 -0.00313 -0.00341 2.09612 A7 2.07027 0.00049 0.00000 0.01397 0.01356 2.08383 A8 1.75631 0.00042 0.00000 -0.02809 -0.02806 1.72824 A9 1.41012 0.00036 0.00000 0.01565 0.01559 1.42571 A10 2.19574 -0.00077 0.00000 -0.03902 -0.03889 2.15685 A11 2.02236 0.00004 0.00000 0.00172 0.00195 2.02430 A12 1.63282 -0.00014 0.00000 0.00817 0.00830 1.64112 A13 1.49465 -0.00024 0.00000 0.00039 0.00061 1.49527 A14 2.09466 -0.00025 0.00000 0.00001 -0.00015 2.09450 A15 2.09834 0.00019 0.00000 -0.00730 -0.00761 2.09073 A16 1.68886 0.00046 0.00000 0.02541 0.02541 1.71428 A17 1.44925 0.00008 0.00000 -0.01264 -0.01269 1.43656 A18 2.11049 0.00009 0.00000 0.03016 0.03002 2.14051 A19 2.02364 0.00005 0.00000 0.00043 0.00071 2.02435 A20 2.08040 -0.00026 0.00000 -0.00267 -0.00264 2.07776 A21 2.08307 0.00017 0.00000 0.00049 0.00045 2.08352 A22 2.09454 0.00004 0.00000 0.00046 0.00044 2.09498 A23 1.90177 -0.00037 0.00000 -0.02154 -0.02174 1.88003 A24 1.66542 0.00035 0.00000 0.01650 0.01675 1.68216 A25 2.20787 -0.00014 0.00000 0.00115 0.00085 2.20873 A26 1.32217 0.00027 0.00000 -0.00629 -0.00657 1.31559 A27 2.08381 -0.00014 0.00000 0.00461 0.00457 2.08838 A28 2.32933 -0.00021 0.00000 -0.03243 -0.03251 2.29682 A29 1.88014 0.00005 0.00000 0.00369 0.00384 1.88398 A30 1.51009 0.00033 0.00000 0.02424 0.02439 1.53448 A31 1.84683 0.00017 0.00000 0.02227 0.02217 1.86900 A32 1.68538 0.00010 0.00000 -0.00318 -0.00302 1.68236 A33 2.22151 -0.00048 0.00000 -0.01109 -0.01154 2.20998 A34 2.24841 0.00036 0.00000 0.03293 0.03297 2.28138 A35 1.88864 0.00015 0.00000 -0.00233 -0.00253 1.88611 A36 1.30057 0.00028 0.00000 0.01915 0.01909 1.31966 A37 2.09613 0.00008 0.00000 -0.00483 -0.00530 2.09083 A38 1.54697 -0.00003 0.00000 -0.01273 -0.01274 1.53424 A39 1.94192 0.00009 0.00000 0.00195 0.00210 1.94402 A40 1.85597 0.00011 0.00000 -0.00424 -0.00413 1.85184 A41 1.96173 -0.00013 0.00000 0.00309 0.00267 1.96440 A42 1.84711 0.00017 0.00000 0.00683 0.00676 1.85387 A43 1.95250 -0.00011 0.00000 -0.00395 -0.00382 1.94868 A44 1.89775 -0.00010 0.00000 -0.00366 -0.00353 1.89422 A45 1.96733 -0.00034 0.00000 -0.00130 -0.00170 1.96564 A46 1.94819 0.00001 0.00000 -0.00369 -0.00356 1.94463 A47 1.84202 0.00019 0.00000 0.00601 0.00612 1.84814 A48 1.94823 0.00004 0.00000 0.00045 0.00057 1.94879 A49 1.89465 0.00012 0.00000 -0.00098 -0.00087 1.89378 A50 1.85594 0.00001 0.00000 -0.00002 -0.00008 1.85586 A51 1.86250 0.00010 0.00000 -0.00039 -0.00046 1.86204 A52 2.28191 0.00005 0.00000 0.00521 0.00517 2.28708 A53 2.13810 -0.00014 0.00000 -0.00418 -0.00423 2.13388 A54 1.86201 -0.00009 0.00000 -0.00047 -0.00039 1.86162 A55 2.29363 0.00006 0.00000 -0.00440 -0.00445 2.28918 A56 2.12725 0.00004 0.00000 0.00504 0.00499 2.13223 A57 1.92415 -0.00021 0.00000 -0.00088 -0.00089 1.92326 D1 -1.20071 -0.00033 0.00000 0.01856 0.01862 -1.18209 D2 -1.62523 0.00086 0.00000 0.02728 0.02726 -1.59797 D3 -2.97261 0.00035 0.00000 0.01216 0.01213 -2.96048 D4 0.63252 0.00011 0.00000 -0.01843 -0.01858 0.61394 D5 1.69194 -0.00054 0.00000 0.01800 0.01807 1.71002 D6 1.26743 0.00065 0.00000 0.02672 0.02671 1.29414 D7 -0.07995 0.00015 0.00000 0.01160 0.01158 -0.06837 D8 -2.75801 -0.00009 0.00000 -0.01899 -0.01913 -2.77714 D9 -0.00127 0.00016 0.00000 0.00423 0.00415 0.00288 D10 2.90122 -0.00007 0.00000 -0.00375 -0.00378 2.89744 D11 -2.89558 0.00030 0.00000 0.00453 0.00445 -2.89113 D12 0.00691 0.00008 0.00000 -0.00345 -0.00348 0.00343 D13 1.02087 0.00030 0.00000 -0.01531 -0.01505 1.00583 D14 2.95561 0.00041 0.00000 -0.00966 -0.00947 2.94615 D15 -1.08038 -0.00022 0.00000 -0.02036 -0.02034 -1.10072 D16 0.85436 -0.00011 0.00000 -0.01470 -0.01476 0.83960 D17 -0.64037 -0.00011 0.00000 0.04691 0.04699 -0.59338 D18 -2.84937 0.00010 0.00000 0.05035 0.05047 -2.79890 D19 1.42484 -0.00003 0.00000 0.04878 0.04885 1.47369 D20 1.13689 -0.00004 0.00000 0.01914 0.01905 1.15594 D21 -1.07210 0.00017 0.00000 0.02258 0.02252 -1.04958 D22 -3.08108 0.00004 0.00000 0.02101 0.02090 -3.06018 D23 1.24290 -0.00028 0.00000 0.01919 0.01919 1.26208 D24 -0.96610 -0.00006 0.00000 0.02263 0.02266 -0.94344 D25 -2.97508 -0.00019 0.00000 0.02105 0.02104 -2.95404 D26 2.94468 -0.00021 0.00000 0.01911 0.01908 2.96376 D27 0.73568 0.00000 0.00000 0.02255 0.02255 0.75823 D28 -1.27329 -0.00013 0.00000 0.02098 0.02093 -1.25236 D29 1.15147 0.00027 0.00000 0.02099 0.02101 1.17248 D30 -1.74942 0.00048 0.00000 0.02902 0.02900 -1.72042 D31 1.56259 -0.00021 0.00000 0.02170 0.02162 1.58421 D32 -1.33830 0.00000 0.00000 0.02973 0.02961 -1.30868 D33 2.94782 -0.00022 0.00000 0.00714 0.00717 2.95499 D34 0.04693 -0.00001 0.00000 0.01517 0.01516 0.06209 D35 -0.59298 -0.00022 0.00000 -0.01243 -0.01231 -0.60529 D36 2.78932 -0.00001 0.00000 -0.00440 -0.00432 2.78500 D37 -0.99694 -0.00026 0.00000 -0.01601 -0.01627 -1.01321 D38 -2.93553 -0.00050 0.00000 -0.01760 -0.01771 -2.95324 D39 1.11520 -0.00002 0.00000 -0.01834 -0.01847 1.09673 D40 -0.82339 -0.00026 0.00000 -0.01994 -0.01990 -0.84330 D41 2.71779 0.00000 0.00000 0.03945 0.03942 2.75720 D42 -1.56210 0.00031 0.00000 0.04614 0.04615 -1.51595 D43 0.51256 0.00018 0.00000 0.04074 0.04074 0.55330 D44 1.00516 -0.00015 0.00000 0.01595 0.01598 1.02114 D45 3.00846 0.00015 0.00000 0.02264 0.02272 3.03118 D46 -1.20007 0.00002 0.00000 0.01724 0.01731 -1.18276 D47 0.89806 0.00012 0.00000 0.02177 0.02175 0.91981 D48 2.90136 0.00042 0.00000 0.02846 0.02849 2.92985 D49 -1.30717 0.00029 0.00000 0.02306 0.02308 -1.28409 D50 -0.80743 -0.00007 0.00000 0.02065 0.02060 -0.78683 D51 1.19587 0.00023 0.00000 0.02734 0.02734 1.22320 D52 -3.01266 0.00010 0.00000 0.02193 0.02193 -2.99073 D53 -0.01080 0.00002 0.00000 0.01572 0.01575 0.00495 D54 -1.77927 -0.00035 0.00000 -0.02748 -0.02720 -1.80647 D55 -0.02545 -0.00004 0.00000 0.02257 0.02300 -0.00245 D56 1.78005 0.00025 0.00000 0.02025 0.02035 1.80041 D57 1.84374 0.00025 0.00000 -0.01697 -0.01711 1.82663 D58 0.07527 -0.00011 0.00000 -0.06017 -0.06006 0.01521 D59 1.82909 0.00020 0.00000 -0.01013 -0.00986 1.81923 D60 -2.64859 0.00049 0.00000 -0.01244 -0.01251 -2.66110 D61 -0.01036 0.00017 0.00000 0.02646 0.02597 0.01561 D62 -1.77883 -0.00020 0.00000 -0.01674 -0.01698 -1.79582 D63 -0.02501 0.00011 0.00000 0.03331 0.03322 0.00821 D64 1.78050 0.00040 0.00000 0.03099 0.03057 1.81106 D65 -1.79799 -0.00025 0.00000 0.00416 0.00407 -1.79392 D66 2.71673 -0.00062 0.00000 -0.03904 -0.03889 2.67785 D67 -1.81263 -0.00031 0.00000 0.01101 0.01132 -1.80132 D68 -0.00713 -0.00002 0.00000 0.00869 0.00867 0.00154 D69 -1.87933 0.00023 0.00000 0.01074 0.01082 -1.86851 D70 1.22277 0.00064 0.00000 0.02922 0.02932 1.25209 D71 2.75702 -0.00049 0.00000 0.01298 0.01300 2.77002 D72 -0.42407 -0.00008 0.00000 0.03146 0.03151 -0.39257 D73 0.07374 -0.00002 0.00000 -0.00524 -0.00522 0.06851 D74 -3.10736 0.00039 0.00000 0.01324 0.01329 -3.09407 D75 -2.27814 0.00007 0.00000 0.01932 0.01913 -2.25900 D76 0.82395 0.00048 0.00000 0.03780 0.03764 0.86160 D77 1.84200 0.00032 0.00000 0.01283 0.01274 1.85475 D78 -1.27288 -0.00021 0.00000 0.00525 0.00518 -1.26770 D79 -0.06157 0.00006 0.00000 -0.00942 -0.00941 -0.07098 D80 3.10673 -0.00048 0.00000 -0.01699 -0.01697 3.08976 D81 -2.82082 0.00077 0.00000 0.03609 0.03615 -2.78467 D82 0.34748 0.00024 0.00000 0.02852 0.02858 0.37607 D83 2.21989 0.00047 0.00000 0.02038 0.02039 2.24028 D84 -0.89499 -0.00006 0.00000 0.01280 0.01283 -0.88216 D85 0.08117 -0.00009 0.00000 -0.05525 -0.05524 0.02593 D86 2.29015 -0.00032 0.00000 -0.06090 -0.06093 2.22921 D87 -1.95295 -0.00021 0.00000 -0.06126 -0.06123 -2.01418 D88 -2.11834 -0.00003 0.00000 -0.05717 -0.05712 -2.17546 D89 0.09064 -0.00025 0.00000 -0.06282 -0.06281 0.02782 D90 2.13073 -0.00014 0.00000 -0.06318 -0.06312 2.06761 D91 2.13116 -0.00010 0.00000 -0.06098 -0.06100 2.07016 D92 -1.94305 -0.00033 0.00000 -0.06663 -0.06670 -2.00974 D93 0.09704 -0.00022 0.00000 -0.06700 -0.06700 0.03005 D94 -0.11480 0.00007 0.00000 -0.00080 -0.00084 -0.11563 D95 3.06228 -0.00030 0.00000 -0.01765 -0.01760 3.04468 D96 0.11064 -0.00009 0.00000 0.00589 0.00590 0.11655 D97 -3.05454 0.00038 0.00000 0.01241 0.01246 -3.04208 Item Value Threshold Converged? Maximum Force 0.005313 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.084706 0.001800 NO RMS Displacement 0.021951 0.001200 NO Predicted change in Energy=-4.675395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043804 -0.154768 0.155197 2 6 0 -0.077822 0.068605 1.501711 3 6 0 2.406959 0.075116 0.381465 4 6 0 1.318011 -0.149530 -0.418713 5 1 0 -0.782806 -0.552554 -0.401710 6 1 0 1.450844 -0.540472 -1.409259 7 6 0 0.919186 -1.863211 2.085974 8 1 0 0.071001 -2.411956 1.754771 9 6 0 2.171389 -1.874312 1.522532 10 1 0 2.475788 -2.422857 0.664211 11 1 0 3.397309 -0.085667 -0.001665 12 1 0 -1.019413 -0.094240 1.991749 13 6 0 2.295197 1.029830 1.557239 14 1 0 3.054193 0.832146 2.297984 15 1 0 2.506398 2.018277 1.163337 16 6 0 0.868435 1.041048 2.184622 17 1 0 0.900817 0.876499 3.250619 18 1 0 0.436869 2.025843 2.040938 19 6 0 1.068936 -1.542515 3.525579 20 6 0 3.155379 -1.563765 2.584282 21 8 0 2.422917 -1.284691 3.739751 22 8 0 0.261990 -1.470154 4.398808 23 8 0 4.345244 -1.513499 2.560075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370324 0.000000 3 C 2.385067 2.725643 0.000000 4 C 1.397499 2.384106 1.369876 0.000000 5 H 1.073156 2.122699 3.343940 2.139193 0.000000 6 H 2.139171 3.343881 2.121273 1.073155 2.450407 7 C 2.722677 2.251067 2.979250 3.060919 3.286817 8 H 2.766636 2.497874 3.678070 3.376039 2.972671 9 C 3.058276 2.972257 2.271078 2.733416 3.765238 10 H 3.364204 3.664658 2.514866 2.771496 3.905465 11 H 3.357883 3.789522 1.073980 2.121671 4.225089 12 H 2.122974 1.073894 3.789686 3.358115 2.448404 13 C 2.904782 2.560909 1.518688 2.500034 3.976873 14 H 3.824654 3.320627 2.159873 3.370232 4.891657 15 H 3.435526 3.254828 2.096924 2.935053 4.458409 16 C 2.495708 1.519018 2.559582 2.897749 3.457641 17 H 3.373369 2.160811 3.338072 3.832856 4.268054 18 H 2.909567 2.094386 3.231167 3.399785 3.755299 19 C 3.786319 2.829630 3.780541 4.190452 4.453378 20 C 4.191375 3.780236 2.845780 3.793938 5.044601 21 O 4.448138 3.618554 3.623177 4.449970 5.288136 22 O 4.448155 3.297943 4.809137 5.105658 4.997856 23 O 5.111944 4.815257 3.320691 4.460688 5.999374 6 7 8 9 10 6 H 0.000000 7 C 3.774779 0.000000 8 H 3.926514 1.063125 0.000000 9 C 3.300563 1.373173 2.180511 0.000000 10 H 2.982141 2.181198 2.640538 1.063144 0.000000 11 H 2.444769 3.695808 4.422784 2.650530 2.599048 12 H 4.227074 2.626081 2.572347 3.683753 4.404684 13 C 3.461053 3.246945 4.102677 2.906987 3.570876 14 H 4.265965 3.445019 4.440576 2.950523 3.687657 15 H 3.778841 4.293768 5.089982 3.923455 4.469199 16 C 3.969432 2.906377 3.569862 3.261193 4.110216 17 H 4.901510 2.977036 3.706763 3.488209 4.478369 18 H 4.417915 3.919106 4.462041 4.299827 5.083650 19 C 5.050007 1.482476 2.210784 2.310344 3.307818 20 C 4.461047 2.310528 3.304679 1.480537 2.210556 21 O 5.292551 2.308868 3.277557 2.308025 3.279812 22 O 6.000944 2.436309 2.813255 3.475933 4.444745 23 O 5.007988 3.476341 4.441272 2.435637 2.813556 11 12 13 14 15 11 H 0.000000 12 H 4.845741 0.000000 13 C 2.211146 3.526892 0.000000 14 H 2.499699 4.188823 1.078822 0.000000 15 H 2.564671 4.192891 1.084800 1.730436 0.000000 16 C 3.527683 2.211345 1.558649 2.198643 2.163544 17 H 4.211365 2.492863 2.198942 2.355104 2.870243 18 H 4.170720 2.572533 2.163189 2.888143 2.247929 19 C 4.470478 2.968389 3.463385 3.329752 4.508406 20 C 2.988382 4.465365 2.919155 2.415076 3.907849 21 O 4.047875 4.040089 3.183815 2.637840 4.189806 22 O 5.577741 3.054352 4.296320 4.184548 5.260683 23 O 3.082174 5.578247 3.417148 2.690271 4.219677 16 17 18 19 20 16 C 0.000000 17 H 1.079108 0.000000 18 H 1.084764 1.731926 0.000000 19 C 2.917733 2.440388 3.916228 0.000000 20 C 3.489254 3.388501 4.535504 2.289047 0.000000 21 O 3.200610 2.688267 4.217817 1.394850 1.396242 22 O 3.402430 2.689464 4.220442 1.191187 3.416572 23 O 4.330691 4.248885 5.298286 3.415733 1.191173 21 22 23 21 O 0.000000 22 O 2.266794 0.000000 23 O 2.267010 4.478368 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.299729 0.680834 -0.663380 2 6 0 1.377263 1.354942 0.093205 3 6 0 1.369249 -1.370552 0.120563 4 6 0 2.296089 -0.716569 -0.647443 5 1 0 2.853757 1.197225 -1.423682 6 1 0 2.849965 -1.252997 -1.393853 7 6 0 -0.380464 0.683516 -1.142465 8 1 0 -0.071194 1.313039 -1.941393 9 6 0 -0.392298 -0.689605 -1.140808 10 1 0 -0.082130 -1.327462 -1.932774 11 1 0 1.236975 -2.431190 0.015763 12 1 0 1.250934 2.414322 -0.029293 13 6 0 0.930945 -0.773073 1.446204 14 1 0 -0.031352 -1.154215 1.750461 15 1 0 1.643404 -1.124565 2.184884 16 6 0 0.955390 0.785355 1.436712 17 1 0 0.014144 1.200417 1.762676 18 1 0 1.700541 1.122358 2.149378 19 6 0 -1.429224 1.150438 -0.204476 20 6 0 -1.448286 -1.138529 -0.205209 21 8 0 -1.969157 0.011029 0.392036 22 8 0 -1.797194 2.248733 0.073502 23 8 0 -1.838075 -2.229448 0.072015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023323 0.9002115 0.6861896 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1743734549 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603571586 A.U. after 14 cycles Convg = 0.4018D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000489 -0.000062286 0.000107792 2 6 -0.000140134 0.000244213 -0.000180320 3 6 -0.000108678 -0.000135809 0.000130510 4 6 0.000168605 0.000035225 -0.000067406 5 1 -0.000015575 0.000023133 0.000008406 6 1 -0.000011130 -0.000023636 0.000014711 7 6 0.000346528 -0.000148301 0.000310059 8 1 -0.000182487 -0.000069985 -0.000093816 9 6 -0.000158744 0.000274803 -0.000207637 10 1 0.000052459 -0.000055676 -0.000038449 11 1 0.000028371 -0.000103269 0.000112234 12 1 -0.000093460 0.000040922 -0.000036422 13 6 0.000080974 -0.000067483 -0.000002588 14 1 0.000063828 0.000162281 -0.000019708 15 1 -0.000054313 -0.000044550 -0.000093524 16 6 0.000006505 -0.000061836 -0.000006342 17 1 -0.000000808 -0.000131500 0.000024584 18 1 -0.000011567 0.000006630 0.000159223 19 6 -0.000000396 0.000089050 -0.000024471 20 6 0.000073469 -0.000005654 0.000027484 21 8 -0.000038534 0.000052334 -0.000083415 22 8 0.000023458 -0.000035079 -0.000025578 23 8 -0.000028859 0.000016474 -0.000015326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346528 RMS 0.000108702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000190204 RMS 0.000037472 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 18 20 21 22 25 33 34 36 37 40 41 42 43 44 46 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04005 0.00070 0.00253 0.00552 0.00937 Eigenvalues --- 0.01156 0.01219 0.01435 0.01469 0.01587 Eigenvalues --- 0.01744 0.02017 0.02560 0.02766 0.03115 Eigenvalues --- 0.03321 0.03593 0.03877 0.04077 0.04123 Eigenvalues --- 0.04749 0.04971 0.06552 0.06685 0.06814 Eigenvalues --- 0.07379 0.07648 0.07788 0.09001 0.09065 Eigenvalues --- 0.10037 0.12085 0.12297 0.12704 0.12979 Eigenvalues --- 0.14038 0.16441 0.19764 0.20396 0.23110 Eigenvalues --- 0.24122 0.24440 0.25197 0.26076 0.26560 Eigenvalues --- 0.27934 0.29295 0.29387 0.29820 0.30536 Eigenvalues --- 0.30947 0.31523 0.32353 0.33369 0.35368 Eigenvalues --- 0.35431 0.37415 0.40721 0.43210 0.46633 Eigenvalues --- 0.56189 0.85614 0.87088 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 0.43406 0.42323 0.26675 0.26249 0.21659 R10 D66 D60 D81 D54 1 0.19331 0.14959 -0.13848 -0.12755 0.12005 RFO step: Lambda0=1.931293458D-10 Lambda=-5.11467088D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01236658 RMS(Int)= 0.00010139 Iteration 2 RMS(Cart)= 0.00011852 RMS(Int)= 0.00002831 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58954 -0.00006 0.00000 -0.00051 -0.00049 2.58905 R2 2.64089 0.00011 0.00000 0.00051 0.00055 2.64144 R3 2.02797 0.00000 0.00000 0.00003 0.00003 2.02800 R4 4.25390 0.00000 0.00000 0.02032 0.02029 4.27419 R5 4.72030 0.00006 0.00000 0.01790 0.01792 4.73822 R6 2.02937 0.00002 0.00000 0.00024 0.00025 2.02961 R7 2.87053 0.00000 0.00000 -0.00019 -0.00020 2.87032 R8 2.58869 -0.00004 0.00000 0.00012 0.00013 2.58882 R9 4.29172 -0.00014 0.00000 -0.02376 -0.02378 4.26793 R10 4.75241 -0.00004 0.00000 -0.02219 -0.02218 4.73023 R11 2.02953 0.00004 0.00000 -0.00004 -0.00003 2.02949 R12 2.86990 -0.00003 0.00000 0.00017 0.00016 2.87006 R13 2.02797 -0.00001 0.00000 -0.00004 -0.00004 2.02793 R14 2.00901 0.00019 0.00000 0.00224 0.00224 2.01125 R15 2.59492 -0.00004 0.00000 0.00024 0.00023 2.59516 R16 4.96257 0.00007 0.00000 0.02324 0.02324 4.98581 R17 2.80147 -0.00006 0.00000 -0.00289 -0.00288 2.79859 R18 2.00905 0.00008 0.00000 0.00127 0.00127 2.01032 R19 5.00878 -0.00010 0.00000 -0.03136 -0.03136 4.97742 R20 2.79781 0.00000 0.00000 0.00210 0.00210 2.79991 R21 2.03868 0.00000 0.00000 0.00039 0.00039 2.03907 R22 2.04998 -0.00002 0.00000 -0.00007 -0.00007 2.04990 R23 2.94542 0.00010 0.00000 0.00066 0.00063 2.94605 R24 2.03922 0.00004 0.00000 -0.00052 -0.00052 2.03870 R25 2.04991 -0.00001 0.00000 -0.00004 -0.00004 2.04987 R26 2.63588 -0.00002 0.00000 0.00136 0.00135 2.63723 R27 2.25102 -0.00004 0.00000 -0.00009 -0.00009 2.25093 R28 2.63852 -0.00003 0.00000 -0.00178 -0.00179 2.63673 R29 2.25099 -0.00003 0.00000 -0.00010 -0.00010 2.25089 A1 2.07584 0.00001 0.00000 0.00146 0.00143 2.07727 A2 2.09669 -0.00002 0.00000 -0.00129 -0.00128 2.09541 A3 2.08355 0.00001 0.00000 -0.00023 -0.00021 2.08335 A4 1.64671 0.00000 0.00000 -0.00381 -0.00381 1.64290 A5 1.50313 -0.00001 0.00000 -0.00649 -0.00647 1.49666 A6 2.09612 -0.00002 0.00000 -0.00087 -0.00085 2.09528 A7 2.08383 0.00001 0.00000 0.00419 0.00411 2.08794 A8 1.72824 -0.00008 0.00000 -0.00840 -0.00840 1.71985 A9 1.42571 0.00000 0.00000 0.00565 0.00566 1.43137 A10 2.15685 -0.00004 0.00000 -0.00888 -0.00889 2.14796 A11 2.02430 0.00003 0.00000 0.00069 0.00070 2.02500 A12 1.64112 0.00002 0.00000 0.00379 0.00380 1.64492 A13 1.49527 0.00001 0.00000 0.00665 0.00668 1.50195 A14 2.09450 -0.00001 0.00000 0.00200 0.00204 2.09654 A15 2.09073 0.00002 0.00000 -0.00431 -0.00439 2.08634 A16 1.71428 -0.00002 0.00000 0.00837 0.00838 1.72266 A17 1.43656 -0.00002 0.00000 -0.00947 -0.00947 1.42710 A18 2.14051 0.00000 0.00000 0.00996 0.00995 2.15046 A19 2.02435 -0.00002 0.00000 -0.00038 -0.00037 2.02398 A20 2.07776 -0.00001 0.00000 -0.00125 -0.00128 2.07648 A21 2.08352 -0.00001 0.00000 -0.00018 -0.00016 2.08336 A22 2.09498 0.00001 0.00000 0.00142 0.00143 2.09641 A23 1.88003 0.00001 0.00000 -0.00619 -0.00622 1.87380 A24 1.68216 -0.00004 0.00000 -0.00377 -0.00376 1.67840 A25 2.20873 -0.00001 0.00000 0.00110 0.00108 2.20981 A26 1.31559 -0.00002 0.00000 0.00289 0.00290 1.31850 A27 2.08838 0.00003 0.00000 0.00237 0.00234 2.09071 A28 2.29682 0.00000 0.00000 -0.00831 -0.00834 2.28848 A29 1.88398 0.00000 0.00000 0.00164 0.00163 1.88561 A30 1.53448 -0.00002 0.00000 -0.00468 -0.00468 1.52980 A31 1.86900 0.00003 0.00000 0.00663 0.00660 1.87560 A32 1.68236 -0.00006 0.00000 -0.00075 -0.00074 1.68162 A33 2.20998 -0.00001 0.00000 0.00064 0.00063 2.21060 A34 2.28138 0.00004 0.00000 0.00968 0.00965 2.29103 A35 1.88611 0.00002 0.00000 -0.00160 -0.00159 1.88452 A36 1.31966 0.00001 0.00000 -0.00509 -0.00508 1.31457 A37 2.09083 -0.00001 0.00000 -0.00156 -0.00157 2.08926 A38 1.53424 -0.00006 0.00000 0.00058 0.00058 1.53482 A39 1.94402 0.00001 0.00000 0.00053 0.00058 1.94460 A40 1.85184 -0.00001 0.00000 -0.00281 -0.00277 1.84907 A41 1.96440 -0.00002 0.00000 0.00101 0.00084 1.96524 A42 1.85387 -0.00002 0.00000 0.00032 0.00029 1.85416 A43 1.94868 0.00002 0.00000 0.00080 0.00084 1.94952 A44 1.89422 0.00001 0.00000 -0.00009 -0.00003 1.89419 A45 1.96564 0.00001 0.00000 -0.00049 -0.00065 1.96498 A46 1.94463 -0.00002 0.00000 -0.00019 -0.00013 1.94450 A47 1.84814 -0.00001 0.00000 0.00211 0.00216 1.85029 A48 1.94879 0.00002 0.00000 0.00011 0.00015 1.94895 A49 1.89378 0.00001 0.00000 0.00054 0.00060 1.89438 A50 1.85586 -0.00001 0.00000 -0.00206 -0.00209 1.85377 A51 1.86204 -0.00001 0.00000 -0.00055 -0.00054 1.86150 A52 2.28708 0.00000 0.00000 0.00129 0.00129 2.28837 A53 2.13388 0.00001 0.00000 -0.00076 -0.00077 2.13311 A54 1.86162 -0.00004 0.00000 0.00014 0.00013 1.86176 A55 2.28918 0.00001 0.00000 -0.00126 -0.00126 2.28791 A56 2.13223 0.00003 0.00000 0.00110 0.00110 2.13333 A57 1.92326 0.00002 0.00000 0.00030 0.00030 1.92356 D1 -1.18209 0.00005 0.00000 0.00647 0.00646 -1.17563 D2 -1.59797 0.00001 0.00000 0.00872 0.00872 -1.58925 D3 -2.96048 0.00001 0.00000 0.00588 0.00585 -2.95463 D4 0.61394 -0.00004 0.00000 -0.00473 -0.00477 0.60917 D5 1.71002 0.00005 0.00000 0.00618 0.00619 1.71620 D6 1.29414 0.00001 0.00000 0.00843 0.00844 1.30258 D7 -0.06837 0.00001 0.00000 0.00559 0.00557 -0.06280 D8 -2.77714 -0.00004 0.00000 -0.00502 -0.00505 -2.78219 D9 0.00288 0.00000 0.00000 -0.00516 -0.00516 -0.00227 D10 2.89744 -0.00001 0.00000 -0.00499 -0.00498 2.89246 D11 -2.89113 0.00000 0.00000 -0.00471 -0.00473 -2.89585 D12 0.00343 0.00000 0.00000 -0.00455 -0.00455 -0.00112 D13 1.00583 -0.00003 0.00000 0.00766 0.00765 1.01347 D14 2.94615 -0.00004 0.00000 0.00647 0.00647 2.95262 D15 -1.10072 -0.00003 0.00000 0.00576 0.00577 -1.09495 D16 0.83960 -0.00004 0.00000 0.00457 0.00459 0.84420 D17 -0.59338 0.00007 0.00000 0.02659 0.02658 -0.56680 D18 -2.79890 0.00005 0.00000 0.02697 0.02700 -2.77190 D19 1.47369 0.00007 0.00000 0.02831 0.02831 1.50200 D20 1.15594 0.00002 0.00000 0.01815 0.01810 1.17404 D21 -1.04958 0.00000 0.00000 0.01853 0.01852 -1.03107 D22 -3.06018 0.00003 0.00000 0.01987 0.01983 -3.04035 D23 1.26208 0.00003 0.00000 0.01393 0.01392 1.27600 D24 -0.94344 0.00001 0.00000 0.01432 0.01434 -0.92911 D25 -2.95404 0.00004 0.00000 0.01565 0.01565 -2.93839 D26 2.96376 0.00003 0.00000 0.01683 0.01679 2.98055 D27 0.75823 0.00001 0.00000 0.01721 0.01721 0.77544 D28 -1.25236 0.00003 0.00000 0.01855 0.01852 -1.23384 D29 1.17248 0.00000 0.00000 0.00598 0.00598 1.17846 D30 -1.72042 0.00000 0.00000 0.00605 0.00604 -1.71438 D31 1.58421 0.00002 0.00000 0.00961 0.00961 1.59383 D32 -1.30868 0.00002 0.00000 0.00968 0.00967 -1.29902 D33 2.95499 0.00000 0.00000 0.00215 0.00218 2.95717 D34 0.06209 0.00001 0.00000 0.00222 0.00223 0.06433 D35 -0.60529 0.00001 0.00000 -0.00525 -0.00521 -0.61049 D36 2.78500 0.00001 0.00000 -0.00518 -0.00515 2.77985 D37 -1.01321 -0.00001 0.00000 0.00788 0.00788 -1.00532 D38 -2.95324 -0.00001 0.00000 0.00829 0.00829 -2.94495 D39 1.09673 0.00002 0.00000 0.00567 0.00565 1.10238 D40 -0.84330 0.00001 0.00000 0.00608 0.00606 -0.83724 D41 2.75720 0.00004 0.00000 0.02919 0.02916 2.78637 D42 -1.51595 0.00002 0.00000 0.02823 0.02822 -1.48772 D43 0.55330 0.00002 0.00000 0.02690 0.02691 0.58021 D44 1.02114 0.00003 0.00000 0.02071 0.02073 1.04187 D45 3.03118 0.00001 0.00000 0.01975 0.01979 3.05097 D46 -1.18276 0.00001 0.00000 0.01842 0.01847 -1.16429 D47 0.91981 0.00001 0.00000 0.01567 0.01564 0.93545 D48 2.92985 -0.00001 0.00000 0.01470 0.01470 2.94455 D49 -1.28409 -0.00001 0.00000 0.01338 0.01338 -1.27071 D50 -0.78683 0.00005 0.00000 0.02269 0.02269 -0.76415 D51 1.22320 0.00002 0.00000 0.02172 0.02175 1.24495 D52 -2.99073 0.00002 0.00000 0.02040 0.02043 -2.97030 D53 0.00495 0.00001 0.00000 -0.00991 -0.00991 -0.00497 D54 -1.80647 -0.00004 0.00000 -0.01491 -0.01492 -1.82139 D55 -0.00245 0.00002 0.00000 -0.01319 -0.01322 -0.01567 D56 1.80041 -0.00003 0.00000 -0.00869 -0.00870 1.79170 D57 1.82663 0.00000 0.00000 -0.01567 -0.01567 1.81096 D58 0.01521 -0.00005 0.00000 -0.02067 -0.02067 -0.00546 D59 1.81923 0.00000 0.00000 -0.01895 -0.01898 1.80026 D60 -2.66110 -0.00005 0.00000 -0.01445 -0.01446 -2.67555 D61 0.01561 0.00004 0.00000 -0.01352 -0.01348 0.00212 D62 -1.79582 -0.00002 0.00000 -0.01852 -0.01849 -1.81430 D63 0.00821 0.00004 0.00000 -0.01679 -0.01679 -0.00858 D64 1.81106 -0.00001 0.00000 -0.01230 -0.01227 1.79879 D65 -1.79392 0.00006 0.00000 -0.00382 -0.00381 -1.79773 D66 2.67785 0.00000 0.00000 -0.00882 -0.00881 2.66903 D67 -1.80132 0.00006 0.00000 -0.00709 -0.00712 -1.80843 D68 0.00154 0.00001 0.00000 -0.00260 -0.00260 -0.00106 D69 -1.86851 0.00001 0.00000 0.01013 0.01016 -1.85835 D70 1.25209 0.00001 0.00000 0.00943 0.00945 1.26154 D71 2.77002 0.00004 0.00000 0.01288 0.01289 2.78291 D72 -0.39257 0.00004 0.00000 0.01218 0.01219 -0.38038 D73 0.06851 0.00000 0.00000 0.00238 0.00238 0.07089 D74 -3.09407 0.00000 0.00000 0.00168 0.00167 -3.09240 D75 -2.25900 0.00001 0.00000 0.01288 0.01290 -2.24610 D76 0.86160 0.00000 0.00000 0.01218 0.01219 0.87379 D77 1.85475 -0.00001 0.00000 0.00828 0.00826 1.86300 D78 -1.26770 0.00001 0.00000 0.00999 0.00997 -1.25773 D79 -0.07098 -0.00002 0.00000 0.00181 0.00181 -0.06916 D80 3.08976 0.00000 0.00000 0.00351 0.00353 3.09329 D81 -2.78467 -0.00002 0.00000 0.00683 0.00683 -2.77784 D82 0.37607 0.00000 0.00000 0.00854 0.00854 0.38461 D83 2.24028 0.00001 0.00000 0.01210 0.01208 2.25237 D84 -0.88216 0.00003 0.00000 0.01381 0.01380 -0.86837 D85 0.02593 -0.00005 0.00000 -0.03480 -0.03480 -0.00887 D86 2.22921 -0.00005 0.00000 -0.03535 -0.03537 2.19384 D87 -2.01418 -0.00005 0.00000 -0.03746 -0.03746 -2.05164 D88 -2.17546 -0.00007 0.00000 -0.03695 -0.03693 -2.21239 D89 0.02782 -0.00007 0.00000 -0.03749 -0.03750 -0.00967 D90 2.06761 -0.00006 0.00000 -0.03961 -0.03958 2.02803 D91 2.07016 -0.00007 0.00000 -0.03773 -0.03774 2.03242 D92 -2.00974 -0.00007 0.00000 -0.03828 -0.03831 -2.04805 D93 0.03005 -0.00006 0.00000 -0.04040 -0.04040 -0.01035 D94 -0.11563 -0.00002 0.00000 -0.00128 -0.00126 -0.11689 D95 3.04468 -0.00001 0.00000 -0.00068 -0.00066 3.04403 D96 0.11655 0.00002 0.00000 -0.00025 -0.00027 0.11628 D97 -3.04208 0.00001 0.00000 -0.00181 -0.00183 -3.04390 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.063662 0.001800 NO RMS Displacement 0.012366 0.001200 NO Predicted change in Energy=-2.640117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043861 -0.148568 0.155672 2 6 0 -0.077906 0.076834 1.501570 3 6 0 2.407886 0.064930 0.382704 4 6 0 1.318486 -0.156085 -0.417992 5 1 0 -0.786201 -0.539222 -0.401181 6 1 0 1.448434 -0.553335 -1.406388 7 6 0 0.918602 -1.868474 2.083388 8 1 0 0.070695 -2.414429 1.743179 9 6 0 2.172483 -1.870132 1.523278 10 1 0 2.485551 -2.420620 0.668492 11 1 0 3.398522 -0.102628 0.003285 12 1 0 -1.020926 -0.082242 1.990381 13 6 0 2.296897 1.033172 1.547544 14 1 0 3.067982 0.856707 2.281433 15 1 0 2.489766 2.018045 1.135796 16 6 0 0.877343 1.034917 2.191979 17 1 0 0.921757 0.849800 3.253881 18 1 0 0.446492 2.023483 2.074626 19 6 0 1.059823 -1.550521 3.522896 20 6 0 3.150193 -1.551574 2.589992 21 8 0 2.411394 -1.280831 3.742262 22 8 0 0.250007 -1.486878 4.394079 23 8 0 4.339487 -1.489175 2.568620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370064 0.000000 3 C 2.384479 2.726016 0.000000 4 C 1.397790 2.385137 1.369947 0.000000 5 H 1.073172 2.121713 3.343900 2.139342 0.000000 6 H 2.139321 3.344107 2.122181 1.073136 2.450354 7 C 2.727515 2.261805 2.974617 3.057628 3.293379 8 H 2.766772 2.507358 3.668866 3.365674 2.974719 9 C 3.060255 2.975802 2.258492 2.726866 3.772091 10 H 3.374470 3.674588 2.503130 2.769585 3.922781 11 H 3.358435 3.789804 1.073962 2.122942 4.226833 12 H 2.122341 1.074024 3.789860 3.358357 2.446118 13 C 2.899998 2.560543 1.518770 2.496988 3.971831 14 H 3.830763 3.333616 2.160511 3.372444 4.898954 15 H 3.411350 3.239603 2.094877 2.917704 4.431012 16 C 2.498375 1.518911 2.560647 2.902593 3.459736 17 H 3.371401 2.160416 3.326899 3.827774 4.266846 18 H 2.926141 2.095908 3.247398 3.424038 3.770491 19 C 3.786271 2.833455 3.779915 4.188312 4.452966 20 C 4.188513 3.775843 2.834823 3.788206 5.046500 21 O 4.444194 3.613940 3.619076 4.446033 5.286086 22 O 4.449456 3.304440 4.812034 5.105750 4.996628 23 O 5.106070 4.806697 3.305231 4.452350 5.999567 6 7 8 9 10 6 H 0.000000 7 C 3.766809 0.000000 8 H 3.909170 1.064309 0.000000 9 C 3.292589 1.373297 2.182230 0.000000 10 H 2.977833 2.182229 2.643202 1.063817 0.000000 11 H 2.448094 3.687147 4.409773 2.633937 2.578586 12 H 4.225838 2.638378 2.586859 3.689525 4.417100 13 C 3.458701 3.256743 4.108552 2.906070 3.568893 14 H 4.267456 3.476444 4.469203 2.968563 3.698874 15 H 3.762854 4.297850 5.086024 3.920297 4.463197 16 C 3.974536 2.905714 3.570727 3.250209 4.104641 17 H 4.895333 2.959574 3.696176 3.457938 4.452564 18 H 4.445373 3.920496 4.466110 4.294562 5.087732 19 C 5.044130 1.480952 2.211810 2.310549 3.307173 20 C 4.456851 2.310210 3.308310 1.481646 2.211143 21 O 5.288207 2.307729 3.280281 2.308299 3.279127 22 O 5.996094 2.435554 2.814209 3.476248 4.444044 23 O 5.003466 3.475885 4.445226 2.435935 2.813389 11 12 13 14 15 11 H 0.000000 12 H 4.845667 0.000000 13 C 2.210963 3.528201 0.000000 14 H 2.493900 4.205413 1.079029 0.000000 15 H 2.570150 4.179292 1.084762 1.730758 0.000000 16 C 3.527143 2.211812 1.558984 2.199695 2.163786 17 H 4.196172 2.497829 2.199141 2.356265 2.882661 18 H 4.186321 2.567974 2.163915 2.876863 2.248644 19 C 4.466942 2.972198 3.479632 3.371747 4.525223 20 C 2.975259 4.462813 2.914742 2.429358 3.910630 21 O 4.042590 4.035655 3.191317 2.670992 4.205043 22 O 5.577488 3.060397 4.317774 4.230442 5.283693 23 O 3.064126 5.572059 3.402500 2.683722 4.216045 16 17 18 19 20 16 C 0.000000 17 H 1.078831 0.000000 18 H 1.084742 1.730332 0.000000 19 C 2.913611 2.419292 3.904762 0.000000 20 C 3.466150 3.342644 4.511832 2.289095 0.000000 21 O 3.181097 2.645207 4.190505 1.395563 1.395296 22 O 3.406207 2.685398 4.212018 1.191139 3.416137 23 O 4.301086 4.197769 5.266707 3.416227 1.191122 21 22 23 21 O 0.000000 22 O 2.266917 0.000000 23 O 2.266801 4.478410 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295043 -0.708900 -0.648977 2 6 0 -1.366332 -1.365976 0.114451 3 6 0 -1.376370 1.359985 0.100351 4 6 0 -2.299472 0.688857 -0.657425 5 1 0 -2.849062 -1.241480 -1.398056 6 1 0 -2.855959 1.208816 -1.413458 7 6 0 0.387346 -0.687621 -1.142612 8 1 0 0.075343 -1.324057 -1.936564 9 6 0 0.383621 0.685670 -1.144043 10 1 0 0.072844 1.319142 -1.940181 11 1 0 -1.248929 2.419657 -0.019012 12 1 0 -1.232407 -2.425925 0.004445 13 6 0 -0.945470 0.784947 1.438380 14 1 0 0.001734 1.192774 1.755850 15 1 0 -1.679887 1.126552 2.159938 16 6 0 -0.932910 -0.773974 1.444402 17 1 0 0.023799 -1.163388 1.755759 18 1 0 -1.654189 -1.121887 2.176098 19 6 0 1.440103 -1.142350 -0.205520 20 6 0 1.433769 1.146736 -0.206021 21 8 0 1.966387 0.003952 0.391651 22 8 0 1.821301 -2.235825 0.073431 23 8 0 1.808720 2.242567 0.072075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021405 0.9018882 0.6871277 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4379050275 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603586741 A.U. after 17 cycles Convg = 0.4258D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067651 -0.000009378 -0.000118917 2 6 0.000215117 -0.000035697 -0.000102461 3 6 0.000103473 0.000003683 0.000146013 4 6 -0.000249459 0.000084541 -0.000001572 5 1 0.000022724 -0.000021936 -0.000002421 6 1 0.000016598 -0.000014374 0.000001596 7 6 -0.000599805 -0.000378412 -0.000571031 8 1 0.000716012 0.000298430 0.000360484 9 6 0.000041059 -0.000156703 -0.000165337 10 1 -0.000216985 0.000122146 0.000354706 11 1 -0.000039386 0.000042225 -0.000125271 12 1 0.000052639 0.000083788 0.000024578 13 6 -0.000069877 0.000097948 -0.000009273 14 1 -0.000048235 -0.000108775 0.000031838 15 1 -0.000040021 0.000044737 0.000011788 16 6 -0.000030485 0.000033929 0.000033960 17 1 0.000011822 0.000035639 0.000043047 18 1 0.000019363 0.000019317 -0.000100548 19 6 0.000024159 -0.000009672 -0.000012282 20 6 -0.000136412 -0.000025408 -0.000069277 21 8 0.000051721 -0.000006161 0.000151393 22 8 -0.000029713 -0.000078611 0.000097260 23 8 0.000118041 -0.000021259 0.000021730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716012 RMS 0.000176275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000754351 RMS 0.000079985 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 18 20 21 22 33 34 36 37 40 41 42 43 44 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03976 0.00051 0.00230 0.00552 0.00960 Eigenvalues --- 0.01169 0.01199 0.01432 0.01483 0.01591 Eigenvalues --- 0.01752 0.02004 0.02564 0.02785 0.03168 Eigenvalues --- 0.03322 0.03617 0.03879 0.04079 0.04135 Eigenvalues --- 0.04774 0.04967 0.06541 0.06762 0.06804 Eigenvalues --- 0.07378 0.07657 0.07792 0.08999 0.09058 Eigenvalues --- 0.10080 0.12091 0.12299 0.12707 0.13001 Eigenvalues --- 0.14041 0.16441 0.19767 0.20403 0.23116 Eigenvalues --- 0.24129 0.24547 0.25195 0.26093 0.26567 Eigenvalues --- 0.28188 0.29295 0.29396 0.29824 0.30541 Eigenvalues --- 0.30952 0.31639 0.32483 0.33458 0.35371 Eigenvalues --- 0.35434 0.37416 0.40766 0.43232 0.46632 Eigenvalues --- 0.56242 0.85614 0.87098 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 0.43328 0.42280 0.26685 0.25914 0.21485 R10 D66 D60 D81 D54 1 0.18640 0.15285 -0.13886 -0.12877 0.12474 RFO step: Lambda0=1.133878647D-08 Lambda=-1.05186025D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00716488 RMS(Int)= 0.00002348 Iteration 2 RMS(Cart)= 0.00002692 RMS(Int)= 0.00000918 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58905 0.00001 0.00000 -0.00030 -0.00030 2.58875 R2 2.64144 -0.00026 0.00000 -0.00037 -0.00037 2.64107 R3 2.02800 -0.00001 0.00000 -0.00006 -0.00006 2.02794 R4 4.27419 0.00015 0.00000 -0.00054 -0.00056 4.27364 R5 4.73822 -0.00008 0.00000 -0.00349 -0.00349 4.73473 R6 2.02961 -0.00002 0.00000 -0.00028 -0.00027 2.02935 R7 2.87032 -0.00003 0.00000 -0.00037 -0.00036 2.86996 R8 2.58882 0.00005 0.00000 0.00012 0.00013 2.58895 R9 4.26793 0.00011 0.00000 0.00253 0.00251 4.27044 R10 4.73023 -0.00001 0.00000 0.00790 0.00790 4.73813 R11 2.02949 -0.00002 0.00000 -0.00005 -0.00003 2.02946 R12 2.87006 0.00002 0.00000 0.00022 0.00022 2.87028 R13 2.02793 0.00001 0.00000 0.00002 0.00002 2.02796 R14 2.01125 -0.00075 0.00000 -0.00281 -0.00280 2.00845 R15 2.59516 -0.00016 0.00000 -0.00060 -0.00061 2.59455 R16 4.98581 0.00003 0.00000 -0.00020 -0.00020 4.98561 R17 2.79859 0.00013 0.00000 0.00106 0.00106 2.79965 R18 2.01032 -0.00038 0.00000 -0.00147 -0.00146 2.00886 R19 4.97742 0.00005 0.00000 0.00388 0.00388 4.98130 R20 2.79991 0.00003 0.00000 -0.00030 -0.00030 2.79961 R21 2.03907 0.00000 0.00000 -0.00008 -0.00008 2.03899 R22 2.04990 0.00003 0.00000 0.00002 0.00002 2.04992 R23 2.94605 -0.00015 0.00000 -0.00024 -0.00024 2.94581 R24 2.03870 0.00004 0.00000 0.00033 0.00033 2.03902 R25 2.04987 0.00002 0.00000 0.00007 0.00007 2.04994 R26 2.63723 0.00003 0.00000 0.00012 0.00012 2.63735 R27 2.25093 0.00009 0.00000 0.00010 0.00010 2.25103 R28 2.63673 0.00005 0.00000 0.00027 0.00026 2.63699 R29 2.25089 0.00012 0.00000 0.00012 0.00012 2.25102 A1 2.07727 -0.00003 0.00000 -0.00061 -0.00061 2.07666 A2 2.09541 0.00003 0.00000 0.00050 0.00051 2.09591 A3 2.08335 -0.00001 0.00000 0.00024 0.00024 2.08358 A4 1.64290 -0.00002 0.00000 0.00200 0.00199 1.64489 A5 1.49666 0.00003 0.00000 0.00556 0.00556 1.50221 A6 2.09528 0.00000 0.00000 0.00032 0.00032 2.09559 A7 2.08794 0.00007 0.00000 -0.00039 -0.00039 2.08756 A8 1.71985 0.00010 0.00000 0.00032 0.00033 1.72017 A9 1.43137 0.00006 0.00000 -0.00226 -0.00225 1.42911 A10 2.14796 -0.00007 0.00000 -0.00089 -0.00091 2.14705 A11 2.02500 -0.00008 0.00000 -0.00099 -0.00099 2.02401 A12 1.64492 -0.00002 0.00000 -0.00148 -0.00149 1.64343 A13 1.50195 -0.00003 0.00000 -0.00508 -0.00507 1.49688 A14 2.09654 -0.00007 0.00000 -0.00116 -0.00116 2.09538 A15 2.08634 0.00001 0.00000 0.00096 0.00096 2.08730 A16 1.72266 0.00007 0.00000 -0.00020 -0.00020 1.72246 A17 1.42710 0.00003 0.00000 0.00447 0.00448 1.43158 A18 2.15046 -0.00001 0.00000 -0.00030 -0.00032 2.15013 A19 2.02398 0.00005 0.00000 0.00051 0.00052 2.02450 A20 2.07648 -0.00001 0.00000 0.00026 0.00026 2.07674 A21 2.08336 0.00002 0.00000 0.00014 0.00014 2.08350 A22 2.09641 -0.00001 0.00000 -0.00066 -0.00065 2.09576 A23 1.87380 -0.00006 0.00000 0.00073 0.00071 1.87451 A24 1.67840 0.00007 0.00000 0.00486 0.00487 1.68328 A25 2.20981 0.00002 0.00000 -0.00009 -0.00008 2.20973 A26 1.31850 0.00006 0.00000 -0.00355 -0.00354 1.31496 A27 2.09071 -0.00006 0.00000 -0.00108 -0.00110 2.08961 A28 2.28848 -0.00006 0.00000 0.00062 0.00058 2.28905 A29 1.88561 0.00000 0.00000 -0.00077 -0.00077 1.88484 A30 1.52980 0.00005 0.00000 0.00730 0.00731 1.53711 A31 1.87560 -0.00001 0.00000 -0.00099 -0.00102 1.87459 A32 1.68162 0.00004 0.00000 -0.00253 -0.00252 1.67910 A33 2.21060 -0.00006 0.00000 -0.00156 -0.00155 2.20906 A34 2.29103 -0.00001 0.00000 -0.00132 -0.00136 2.28967 A35 1.88452 0.00001 0.00000 0.00083 0.00083 1.88535 A36 1.31457 0.00003 0.00000 0.00633 0.00634 1.32092 A37 2.08926 0.00002 0.00000 0.00056 0.00055 2.08981 A38 1.53482 0.00004 0.00000 -0.00520 -0.00519 1.52963 A39 1.94460 0.00000 0.00000 0.00022 0.00022 1.94482 A40 1.84907 0.00002 0.00000 0.00039 0.00040 1.84947 A41 1.96524 -0.00001 0.00000 -0.00007 -0.00008 1.96516 A42 1.85416 0.00003 0.00000 0.00051 0.00051 1.85467 A43 1.94952 -0.00002 0.00000 -0.00074 -0.00074 1.94878 A44 1.89419 -0.00001 0.00000 -0.00023 -0.00022 1.89397 A45 1.96498 -0.00006 0.00000 -0.00024 -0.00026 1.96472 A46 1.94450 0.00003 0.00000 -0.00045 -0.00045 1.94405 A47 1.85029 0.00002 0.00000 -0.00012 -0.00012 1.85018 A48 1.94895 0.00000 0.00000 0.00029 0.00029 1.94923 A49 1.89438 0.00000 0.00000 -0.00017 -0.00016 1.89422 A50 1.85377 0.00001 0.00000 0.00075 0.00074 1.85452 A51 1.86150 0.00002 0.00000 0.00037 0.00037 1.86188 A52 2.28837 0.00002 0.00000 -0.00011 -0.00012 2.28825 A53 2.13311 -0.00004 0.00000 -0.00023 -0.00023 2.13288 A54 1.86176 0.00005 0.00000 -0.00013 -0.00013 1.86162 A55 2.28791 -0.00001 0.00000 0.00017 0.00017 2.28808 A56 2.13333 -0.00004 0.00000 -0.00003 -0.00003 2.13330 A57 1.92356 -0.00009 0.00000 -0.00034 -0.00034 1.92323 D1 -1.17563 -0.00008 0.00000 -0.00090 -0.00089 -1.17652 D2 -1.58925 0.00008 0.00000 -0.00182 -0.00180 -1.59105 D3 -2.95463 -0.00001 0.00000 -0.00247 -0.00247 -2.95710 D4 0.60917 0.00004 0.00000 0.00060 0.00060 0.60976 D5 1.71620 -0.00009 0.00000 -0.00026 -0.00027 1.71594 D6 1.30258 0.00007 0.00000 -0.00118 -0.00117 1.30141 D7 -0.06280 -0.00002 0.00000 -0.00184 -0.00184 -0.06464 D8 -2.78219 0.00003 0.00000 0.00123 0.00123 -2.78096 D9 -0.00227 0.00004 0.00000 0.00331 0.00331 0.00104 D10 2.89246 0.00000 0.00000 0.00209 0.00209 2.89455 D11 -2.89585 0.00004 0.00000 0.00264 0.00265 -2.89321 D12 -0.00112 0.00000 0.00000 0.00142 0.00142 0.00030 D13 1.01347 0.00005 0.00000 -0.00936 -0.00937 1.00411 D14 2.95262 0.00007 0.00000 -0.00818 -0.00818 2.94444 D15 -1.09495 -0.00003 0.00000 -0.00946 -0.00946 -1.10440 D16 0.84420 -0.00002 0.00000 -0.00827 -0.00827 0.83593 D17 -0.56680 -0.00006 0.00000 -0.00790 -0.00790 -0.57470 D18 -2.77190 -0.00003 0.00000 -0.00773 -0.00772 -2.77962 D19 1.50200 -0.00007 0.00000 -0.00831 -0.00831 1.49369 D20 1.17404 0.00000 0.00000 -0.00545 -0.00546 1.16858 D21 -1.03107 0.00002 0.00000 -0.00528 -0.00528 -1.03635 D22 -3.04035 -0.00001 0.00000 -0.00586 -0.00587 -3.04622 D23 1.27600 -0.00001 0.00000 -0.00101 -0.00103 1.27497 D24 -0.92911 0.00001 0.00000 -0.00084 -0.00085 -0.92995 D25 -2.93839 -0.00002 0.00000 -0.00143 -0.00144 -2.93983 D26 2.98055 -0.00003 0.00000 -0.00525 -0.00526 2.97530 D27 0.77544 -0.00001 0.00000 -0.00508 -0.00508 0.77037 D28 -1.23384 -0.00004 0.00000 -0.00566 -0.00567 -1.23951 D29 1.17846 0.00003 0.00000 -0.00074 -0.00074 1.17772 D30 -1.71438 0.00006 0.00000 0.00038 0.00038 -1.71401 D31 1.59383 -0.00007 0.00000 -0.00317 -0.00318 1.59064 D32 -1.29902 -0.00003 0.00000 -0.00205 -0.00207 -1.30108 D33 2.95717 -0.00003 0.00000 -0.00078 -0.00079 2.95638 D34 0.06433 0.00000 0.00000 0.00033 0.00033 0.06466 D35 -0.61049 -0.00004 0.00000 0.00019 0.00019 -0.61030 D36 2.77985 -0.00001 0.00000 0.00130 0.00131 2.78115 D37 -1.00532 -0.00003 0.00000 -0.00963 -0.00963 -1.01496 D38 -2.94495 -0.00006 0.00000 -0.00933 -0.00933 -2.95428 D39 1.10238 -0.00001 0.00000 -0.00900 -0.00901 1.09337 D40 -0.83724 -0.00004 0.00000 -0.00870 -0.00871 -0.84595 D41 2.78637 -0.00002 0.00000 -0.00836 -0.00837 2.77800 D42 -1.48772 0.00003 0.00000 -0.00743 -0.00743 -1.49515 D43 0.58021 0.00002 0.00000 -0.00750 -0.00749 0.57272 D44 1.04187 -0.00004 0.00000 -0.00675 -0.00674 1.03513 D45 3.05097 0.00001 0.00000 -0.00581 -0.00580 3.04516 D46 -1.16429 0.00000 0.00000 -0.00588 -0.00586 -1.17015 D47 0.93545 0.00001 0.00000 -0.00170 -0.00170 0.93374 D48 2.94455 0.00006 0.00000 -0.00077 -0.00077 2.94378 D49 -1.27071 0.00005 0.00000 -0.00084 -0.00083 -1.27154 D50 -0.76415 -0.00006 0.00000 -0.00784 -0.00784 -0.77198 D51 1.24495 -0.00001 0.00000 -0.00690 -0.00690 1.23805 D52 -2.97030 -0.00002 0.00000 -0.00697 -0.00696 -2.97726 D53 -0.00497 0.00000 0.00000 0.01101 0.01101 0.00605 D54 -1.82139 0.00000 0.00000 0.00801 0.00801 -1.81338 D55 -0.01567 -0.00002 0.00000 0.01549 0.01548 -0.00019 D56 1.79170 0.00005 0.00000 0.00810 0.00810 1.79981 D57 1.81096 0.00005 0.00000 0.01025 0.01025 1.82122 D58 -0.00546 0.00005 0.00000 0.00725 0.00725 0.00179 D59 1.80026 0.00002 0.00000 0.01473 0.01472 1.81498 D60 -2.67555 0.00009 0.00000 0.00734 0.00734 -2.66821 D61 0.00212 -0.00001 0.00000 0.01560 0.01560 0.01772 D62 -1.81430 -0.00002 0.00000 0.01259 0.01260 -1.80170 D63 -0.00858 -0.00004 0.00000 0.02007 0.02007 0.01148 D64 1.79879 0.00003 0.00000 0.01269 0.01269 1.81148 D65 -1.79773 -0.00005 0.00000 0.00555 0.00555 -1.79217 D66 2.66903 -0.00005 0.00000 0.00255 0.00255 2.67159 D67 -1.80843 -0.00008 0.00000 0.01003 0.01002 -1.79841 D68 -0.00106 -0.00001 0.00000 0.00264 0.00264 0.00159 D69 -1.85835 0.00003 0.00000 -0.00452 -0.00451 -1.86286 D70 1.26154 0.00007 0.00000 -0.00290 -0.00289 1.25865 D71 2.78291 -0.00007 0.00000 -0.00604 -0.00603 2.77688 D72 -0.38038 -0.00004 0.00000 -0.00442 -0.00441 -0.38480 D73 0.07089 0.00000 0.00000 -0.00203 -0.00203 0.06886 D74 -3.09240 0.00003 0.00000 -0.00040 -0.00041 -3.09282 D75 -2.24610 0.00005 0.00000 -0.00547 -0.00545 -2.25155 D76 0.87379 0.00008 0.00000 -0.00384 -0.00383 0.86996 D77 1.86300 0.00002 0.00000 -0.00418 -0.00419 1.85881 D78 -1.25773 -0.00002 0.00000 -0.00480 -0.00481 -1.26254 D79 -0.06916 0.00001 0.00000 -0.00232 -0.00232 -0.07148 D80 3.09329 -0.00003 0.00000 -0.00295 -0.00294 3.09035 D81 -2.77784 0.00008 0.00000 -0.00156 -0.00156 -2.77940 D82 0.38461 0.00004 0.00000 -0.00218 -0.00218 0.38243 D83 2.25237 0.00002 0.00000 -0.00567 -0.00570 2.24667 D84 -0.86837 -0.00002 0.00000 -0.00630 -0.00631 -0.87468 D85 -0.00887 0.00002 0.00000 0.01029 0.01028 0.00141 D86 2.19384 0.00001 0.00000 0.00972 0.00971 2.20355 D87 -2.05164 0.00002 0.00000 0.01068 0.01068 -2.04096 D88 -2.21239 0.00004 0.00000 0.01064 0.01065 -2.20174 D89 -0.00967 0.00003 0.00000 0.01007 0.01007 0.00040 D90 2.02803 0.00004 0.00000 0.01104 0.01104 2.03907 D91 2.03242 0.00002 0.00000 0.01059 0.01059 2.04301 D92 -2.04805 0.00002 0.00000 0.01002 0.01001 -2.03804 D93 -0.01035 0.00003 0.00000 0.01098 0.01098 0.00063 D94 -0.11689 0.00001 0.00000 0.00055 0.00056 -0.11633 D95 3.04403 -0.00001 0.00000 -0.00090 -0.00088 3.04314 D96 0.11628 -0.00002 0.00000 0.00099 0.00098 0.11726 D97 -3.04390 0.00002 0.00000 0.00155 0.00154 -3.04237 Item Value Threshold Converged? Maximum Force 0.000754 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.027625 0.001800 NO RMS Displacement 0.007166 0.001200 NO Predicted change in Energy=-5.287559D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045105 -0.150122 0.152402 2 6 0 -0.080282 0.075606 1.497754 3 6 0 2.408162 0.067328 0.386391 4 6 0 1.321154 -0.153744 -0.417647 5 1 0 -0.782363 -0.543151 -0.406574 6 1 0 1.454961 -0.549268 -1.406234 7 6 0 0.918656 -1.865852 2.087067 8 1 0 0.069899 -2.412205 1.754332 9 6 0 2.169702 -1.872141 1.521463 10 1 0 2.474988 -2.423516 0.665396 11 1 0 3.399549 -0.098455 0.008203 12 1 0 -1.024176 -0.083903 1.984424 13 6 0 2.293722 1.032081 1.553942 14 1 0 3.058561 0.849349 2.292751 15 1 0 2.493422 2.017717 1.147280 16 6 0 0.870074 1.037675 2.188948 17 1 0 0.907139 0.858228 3.252280 18 1 0 0.440053 2.025525 2.062509 19 6 0 1.068472 -1.545751 3.525806 20 6 0 3.154279 -1.558473 2.583078 21 8 0 2.422400 -1.282428 3.738669 22 8 0 0.263253 -1.477760 4.400985 23 8 0 4.343897 -1.503568 2.556270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369907 0.000000 3 C 2.384550 2.725353 0.000000 4 C 1.397594 2.384404 1.370014 0.000000 5 H 1.073140 2.121849 3.343790 2.139286 0.000000 6 H 2.139242 3.343738 2.121859 1.073148 2.450505 7 C 2.729423 2.261510 2.974578 3.060541 3.295641 8 H 2.771970 2.505513 3.672441 3.373986 2.981481 9 C 3.058364 2.976023 2.259821 2.726366 3.768054 10 H 3.366870 3.669855 2.507312 2.766980 3.910911 11 H 3.357940 3.789233 1.073945 2.122294 4.225895 12 H 2.122274 1.073884 3.789133 3.357885 2.446682 13 C 2.901413 2.560058 1.518888 2.497845 3.973320 14 H 3.828962 3.329119 2.160736 3.372096 4.896744 15 H 3.418123 3.243236 2.095289 2.922063 4.438837 16 C 2.497790 1.518717 2.560566 2.901256 3.459233 17 H 3.371812 2.160060 3.330452 3.829342 4.266789 18 H 2.921974 2.095681 3.243048 3.417122 3.766798 19 C 3.791426 2.839266 3.775278 4.189553 4.460315 20 C 4.190298 3.782926 2.832905 3.786550 5.046389 21 O 4.449153 3.623448 3.613837 4.445406 5.291510 22 O 4.456531 3.310546 4.806756 5.107973 5.007937 23 O 5.107838 4.815352 3.305020 4.450077 5.998282 6 7 8 9 10 6 H 0.000000 7 C 3.771494 0.000000 8 H 3.921493 1.062828 0.000000 9 C 3.291239 1.372976 2.180613 0.000000 10 H 2.974039 2.180437 2.640145 1.063045 0.000000 11 H 2.446485 3.687845 4.414633 2.635990 2.587011 12 H 4.226019 2.638271 2.582815 3.689578 4.411096 13 C 3.459309 3.251622 4.104711 2.907051 3.572607 14 H 4.267335 3.463209 4.456426 2.965040 3.701416 15 H 3.766728 4.294788 5.085882 3.921199 4.467337 16 C 3.973136 2.905720 3.568031 3.256010 4.108138 17 H 4.897234 2.962847 3.693312 3.470549 4.463178 18 H 4.437541 3.920775 4.463792 4.298397 5.087912 19 C 5.046520 1.481512 2.210432 2.310114 3.306161 20 C 4.452054 2.310523 3.305916 1.481488 2.210710 21 O 5.286160 2.308553 3.278452 2.308164 3.278697 22 O 6.000505 2.436059 2.813423 3.475879 4.443068 23 O 4.995806 3.476158 4.442498 2.435938 2.813277 11 12 13 14 15 11 H 0.000000 12 H 4.845101 0.000000 13 C 2.211397 3.526922 0.000000 14 H 2.496750 4.199377 1.078985 0.000000 15 H 2.568413 4.182238 1.084773 1.731060 0.000000 16 C 3.527702 2.210871 1.558857 2.199026 2.163519 17 H 4.201356 2.495004 2.199361 2.355715 2.879538 18 H 4.182115 2.568998 2.163714 2.879754 2.248117 19 C 4.461179 2.981952 3.469107 3.349236 4.515106 20 C 2.970150 4.471267 2.917302 2.427150 3.909908 21 O 4.033980 4.048793 3.185365 2.653273 4.196583 22 O 5.570940 3.072472 4.304389 4.204026 5.270542 23 O 3.059213 5.581995 3.411364 2.694022 4.220067 16 17 18 19 20 16 C 0.000000 17 H 1.079004 0.000000 18 H 1.084782 1.730984 0.000000 19 C 2.915586 2.424863 3.910264 0.000000 20 C 3.480361 3.367181 4.525820 2.288992 0.000000 21 O 3.192841 2.667395 4.204969 1.395625 1.395435 22 O 3.404226 2.681595 4.215772 1.191192 3.416040 23 O 4.319756 4.227744 5.285669 3.416166 1.191186 21 22 23 21 O 0.000000 22 O 2.266877 0.000000 23 O 2.266963 4.478314 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301499 0.686809 -0.658305 2 6 0 1.380040 1.359723 0.099816 3 6 0 1.364955 -1.365551 0.114211 4 6 0 2.294185 -0.710744 -0.650444 5 1 0 2.858491 1.206148 -1.414397 6 1 0 2.845924 -1.244285 -1.400488 7 6 0 -0.384433 0.685217 -1.143609 8 1 0 -0.074199 1.316944 -1.940025 9 6 0 -0.387544 -0.687754 -1.141230 10 1 0 -0.078540 -1.323193 -1.935458 11 1 0 1.229295 -2.425336 0.005540 12 1 0 1.255600 2.419626 -0.019957 13 6 0 0.936595 -0.772597 1.445351 14 1 0 -0.018026 -1.163284 1.762008 15 1 0 1.662832 -1.117960 2.173387 16 6 0 0.946283 0.786211 1.437516 17 1 0 -0.003105 1.192356 1.750500 18 1 0 1.677207 1.130080 2.161571 19 6 0 -1.434653 1.146873 -0.206171 20 6 0 -1.441135 -1.142109 -0.204047 21 8 0 -1.967592 0.004320 0.392427 22 8 0 -1.810432 2.242764 0.070869 23 8 0 -1.823255 -2.235530 0.074054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023152 0.9008843 0.6865893 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2964465536 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=46074651. SCF Done: E(RHF) = -605.603590222 A.U. after 17 cycles Convg = 0.4278D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001564 -0.000001668 -0.000031956 2 6 -0.000017509 0.000067470 0.000126691 3 6 0.000019367 -0.000006094 -0.000007713 4 6 -0.000061152 -0.000070473 -0.000047764 5 1 0.000002433 -0.000001459 -0.000009918 6 1 0.000000078 -0.000000422 -0.000005334 7 6 0.000189200 0.000194884 0.000227904 8 1 -0.000310735 -0.000185349 -0.000151275 9 6 0.000057112 0.000111984 0.000141063 10 1 0.000106506 -0.000089897 -0.000176172 11 1 0.000034189 0.000037624 -0.000000797 12 1 -0.000078386 -0.000022769 0.000001570 13 6 0.000024259 0.000008317 0.000016421 14 1 -0.000004764 -0.000013443 -0.000009216 15 1 0.000017942 -0.000004458 0.000021457 16 6 0.000061695 -0.000034953 -0.000002121 17 1 -0.000003624 0.000028825 -0.000011993 18 1 -0.000001592 -0.000009874 -0.000020518 19 6 -0.000020237 -0.000002823 0.000023588 20 6 0.000045810 0.000000710 0.000001948 21 8 -0.000031689 0.000010157 -0.000042150 22 8 0.000020576 -0.000015606 -0.000041611 23 8 -0.000047914 -0.000000685 -0.000002104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310735 RMS 0.000078728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000335463 RMS 0.000036727 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 18 20 21 22 33 34 36 37 40 41 42 43 44 46 48 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03983 0.00041 0.00289 0.00548 0.00899 Eigenvalues --- 0.01164 0.01193 0.01394 0.01463 0.01594 Eigenvalues --- 0.01748 0.01997 0.02560 0.02788 0.03159 Eigenvalues --- 0.03325 0.03618 0.03884 0.04088 0.04138 Eigenvalues --- 0.04775 0.04965 0.06549 0.06784 0.06818 Eigenvalues --- 0.07378 0.07657 0.07794 0.09000 0.09056 Eigenvalues --- 0.10069 0.12092 0.12304 0.12710 0.12986 Eigenvalues --- 0.14046 0.16442 0.19772 0.20399 0.23110 Eigenvalues --- 0.24129 0.24613 0.25198 0.26088 0.26568 Eigenvalues --- 0.28170 0.29296 0.29394 0.29822 0.30542 Eigenvalues --- 0.30952 0.31664 0.32554 0.33573 0.35371 Eigenvalues --- 0.35438 0.37417 0.40790 0.43225 0.46641 Eigenvalues --- 0.56222 0.85614 0.87098 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 -0.43478 -0.42216 -0.26993 -0.25962 -0.21342 R10 D66 D60 D81 D54 1 -0.18664 -0.14845 0.13928 0.12340 -0.12238 RFO step: Lambda0=2.998053794D-08 Lambda=-2.12318201D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00354467 RMS(Int)= 0.00000629 Iteration 2 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58875 0.00008 0.00000 0.00028 0.00028 2.58903 R2 2.64107 0.00004 0.00000 0.00000 0.00000 2.64107 R3 2.02794 0.00000 0.00000 0.00002 0.00002 2.02796 R4 4.27364 -0.00006 0.00000 -0.00143 -0.00143 4.27220 R5 4.73473 0.00007 0.00000 0.00210 0.00210 4.73684 R6 2.02935 0.00006 0.00000 0.00019 0.00019 2.02954 R7 2.86996 0.00003 0.00000 0.00016 0.00016 2.87012 R8 2.58895 0.00010 0.00000 0.00007 0.00007 2.58902 R9 4.27044 -0.00004 0.00000 0.00170 0.00169 4.27213 R10 4.73813 0.00001 0.00000 -0.00149 -0.00149 4.73664 R11 2.02946 0.00002 0.00000 0.00005 0.00005 2.02952 R12 2.87028 0.00001 0.00000 -0.00009 -0.00009 2.87019 R13 2.02796 0.00001 0.00000 0.00000 0.00000 2.02796 R14 2.00845 0.00034 0.00000 0.00088 0.00089 2.00934 R15 2.59455 0.00013 0.00000 0.00028 0.00027 2.59482 R16 4.98561 0.00001 0.00000 -0.00139 -0.00139 4.98422 R17 2.79965 -0.00005 0.00000 -0.00012 -0.00012 2.79953 R18 2.00886 0.00020 0.00000 0.00053 0.00054 2.00940 R19 4.98130 0.00001 0.00000 0.00279 0.00279 4.98409 R20 2.79961 -0.00003 0.00000 -0.00011 -0.00011 2.79950 R21 2.03899 -0.00001 0.00000 -0.00002 -0.00002 2.03897 R22 2.04992 -0.00001 0.00000 0.00001 0.00001 2.04993 R23 2.94581 0.00001 0.00000 -0.00005 -0.00004 2.94577 R24 2.03902 -0.00002 0.00000 -0.00006 -0.00006 2.03897 R25 2.04994 -0.00001 0.00000 -0.00001 -0.00001 2.04993 R26 2.63735 -0.00001 0.00000 -0.00020 -0.00020 2.63714 R27 2.25103 -0.00005 0.00000 -0.00004 -0.00004 2.25098 R28 2.63699 0.00000 0.00000 0.00016 0.00016 2.63715 R29 2.25102 -0.00005 0.00000 -0.00003 -0.00003 2.25099 A1 2.07666 0.00001 0.00000 0.00010 0.00010 2.07676 A2 2.09591 0.00000 0.00000 -0.00005 -0.00005 2.09587 A3 2.08358 -0.00001 0.00000 -0.00009 -0.00009 2.08350 A4 1.64489 0.00001 0.00000 -0.00101 -0.00101 1.64388 A5 1.50221 -0.00002 0.00000 -0.00303 -0.00302 1.49919 A6 2.09559 -0.00001 0.00000 -0.00016 -0.00016 2.09544 A7 2.08756 -0.00003 0.00000 -0.00008 -0.00008 2.08748 A8 1.72017 -0.00003 0.00000 0.00111 0.00111 1.72128 A9 1.42911 -0.00003 0.00000 0.00148 0.00148 1.43059 A10 2.14705 0.00004 0.00000 0.00166 0.00165 2.14870 A11 2.02401 0.00004 0.00000 0.00025 0.00025 2.02426 A12 1.64343 0.00000 0.00000 0.00055 0.00055 1.64398 A13 1.49688 0.00000 0.00000 0.00256 0.00256 1.49943 A14 2.09538 0.00003 0.00000 0.00008 0.00008 2.09546 A15 2.08730 0.00000 0.00000 0.00012 0.00012 2.08742 A16 1.72246 -0.00003 0.00000 -0.00125 -0.00125 1.72121 A17 1.43158 0.00000 0.00000 -0.00116 -0.00116 1.43042 A18 2.15013 0.00001 0.00000 -0.00151 -0.00152 2.14862 A19 2.02450 -0.00003 0.00000 -0.00021 -0.00020 2.02429 A20 2.07674 -0.00001 0.00000 0.00003 0.00002 2.07676 A21 2.08350 0.00001 0.00000 0.00005 0.00005 2.08355 A22 2.09576 0.00001 0.00000 0.00005 0.00006 2.09582 A23 1.87451 0.00001 0.00000 0.00003 0.00002 1.87454 A24 1.68328 0.00000 0.00000 -0.00224 -0.00223 1.68104 A25 2.20973 -0.00001 0.00000 -0.00021 -0.00020 2.20953 A26 1.31496 -0.00002 0.00000 0.00302 0.00302 1.31798 A27 2.08961 0.00002 0.00000 0.00004 0.00004 2.08965 A28 2.28905 0.00002 0.00000 0.00026 0.00025 2.28930 A29 1.88484 0.00000 0.00000 0.00025 0.00025 1.88509 A30 1.53711 0.00000 0.00000 -0.00392 -0.00391 1.53319 A31 1.87459 0.00000 0.00000 0.00002 0.00001 1.87460 A32 1.67910 0.00001 0.00000 0.00220 0.00220 1.68130 A33 2.20906 0.00003 0.00000 0.00040 0.00040 2.20946 A34 2.28967 0.00000 0.00000 -0.00029 -0.00030 2.28937 A35 1.88535 -0.00002 0.00000 -0.00032 -0.00032 1.88503 A36 1.32092 -0.00002 0.00000 -0.00315 -0.00315 1.31777 A37 2.08981 -0.00001 0.00000 -0.00011 -0.00012 2.08970 A38 1.52963 0.00000 0.00000 0.00396 0.00396 1.53359 A39 1.94482 -0.00001 0.00000 -0.00043 -0.00043 1.94439 A40 1.84947 0.00000 0.00000 0.00036 0.00036 1.84983 A41 1.96516 0.00001 0.00000 -0.00012 -0.00012 1.96504 A42 1.85467 0.00000 0.00000 -0.00011 -0.00011 1.85456 A43 1.94878 0.00001 0.00000 0.00024 0.00024 1.94902 A44 1.89397 -0.00001 0.00000 0.00009 0.00009 1.89406 A45 1.96472 0.00003 0.00000 0.00030 0.00029 1.96502 A46 1.94405 0.00000 0.00000 0.00046 0.00046 1.94451 A47 1.85018 -0.00002 0.00000 -0.00043 -0.00043 1.84975 A48 1.94923 -0.00001 0.00000 -0.00023 -0.00023 1.94901 A49 1.89422 -0.00002 0.00000 -0.00016 -0.00016 1.89407 A50 1.85452 0.00001 0.00000 0.00001 0.00001 1.85453 A51 1.86188 -0.00001 0.00000 -0.00017 -0.00017 1.86171 A52 2.28825 -0.00001 0.00000 -0.00008 -0.00008 2.28817 A53 2.13288 0.00002 0.00000 0.00025 0.00025 2.13313 A54 1.86162 -0.00001 0.00000 0.00014 0.00014 1.86176 A55 2.28808 0.00000 0.00000 0.00005 0.00005 2.28814 A56 2.13330 0.00001 0.00000 -0.00019 -0.00019 2.13312 A57 1.92323 0.00004 0.00000 0.00004 0.00004 1.92326 D1 -1.17652 0.00002 0.00000 -0.00074 -0.00074 -1.17726 D2 -1.59105 -0.00005 0.00000 -0.00004 -0.00004 -1.59109 D3 -2.95710 -0.00001 0.00000 0.00003 0.00003 -2.95707 D4 0.60976 -0.00002 0.00000 -0.00006 -0.00006 0.60970 D5 1.71594 0.00003 0.00000 -0.00092 -0.00092 1.71502 D6 1.30141 -0.00004 0.00000 -0.00022 -0.00022 1.30119 D7 -0.06464 0.00000 0.00000 -0.00015 -0.00015 -0.06479 D8 -2.78096 -0.00001 0.00000 -0.00024 -0.00024 -2.78120 D9 0.00104 -0.00001 0.00000 -0.00107 -0.00107 -0.00003 D10 2.89455 0.00001 0.00000 -0.00049 -0.00049 2.89406 D11 -2.89321 -0.00002 0.00000 -0.00090 -0.00090 -2.89410 D12 0.00030 0.00000 0.00000 -0.00032 -0.00032 -0.00002 D13 1.00411 0.00000 0.00000 0.00571 0.00571 1.00982 D14 2.94444 0.00000 0.00000 0.00514 0.00514 2.94958 D15 -1.10440 0.00003 0.00000 0.00582 0.00582 -1.09859 D16 0.83593 0.00003 0.00000 0.00525 0.00525 0.84118 D17 -0.57470 0.00002 0.00000 0.00138 0.00138 -0.57331 D18 -2.77962 0.00001 0.00000 0.00109 0.00109 -2.77853 D19 1.49369 0.00001 0.00000 0.00108 0.00109 1.49478 D20 1.16858 0.00000 0.00000 0.00085 0.00084 1.16942 D21 -1.03635 -0.00001 0.00000 0.00055 0.00055 -1.03580 D22 -3.04622 -0.00001 0.00000 0.00055 0.00054 -3.04568 D23 1.27497 0.00000 0.00000 -0.00170 -0.00171 1.27327 D24 -0.92995 -0.00001 0.00000 -0.00200 -0.00200 -0.93196 D25 -2.93983 -0.00001 0.00000 -0.00200 -0.00201 -2.94183 D26 2.97530 0.00002 0.00000 0.00139 0.00139 2.97668 D27 0.77037 0.00000 0.00000 0.00109 0.00109 0.77146 D28 -1.23951 0.00001 0.00000 0.00109 0.00109 -1.23841 D29 1.17772 0.00000 0.00000 -0.00050 -0.00050 1.17722 D30 -1.71401 -0.00003 0.00000 -0.00109 -0.00109 -1.71509 D31 1.59064 0.00004 0.00000 0.00050 0.00049 1.59114 D32 -1.30108 0.00002 0.00000 -0.00009 -0.00009 -1.30117 D33 2.95638 0.00003 0.00000 0.00067 0.00067 2.95705 D34 0.06466 0.00001 0.00000 0.00009 0.00009 0.06474 D35 -0.61030 0.00003 0.00000 0.00060 0.00060 -0.60970 D36 2.78115 0.00000 0.00000 0.00002 0.00002 2.78117 D37 -1.01496 0.00001 0.00000 0.00566 0.00566 -1.00930 D38 -2.95428 0.00003 0.00000 0.00516 0.00516 -2.94911 D39 1.09337 0.00001 0.00000 0.00568 0.00568 1.09905 D40 -0.84595 0.00002 0.00000 0.00519 0.00519 -0.84076 D41 2.77800 0.00000 0.00000 0.00065 0.00065 2.77864 D42 -1.49515 -0.00001 0.00000 0.00050 0.00050 -1.49465 D43 0.57272 -0.00001 0.00000 0.00077 0.00077 0.57349 D44 1.03513 0.00001 0.00000 0.00072 0.00072 1.03585 D45 3.04516 0.00000 0.00000 0.00058 0.00058 3.04574 D46 -1.17015 0.00000 0.00000 0.00084 0.00085 -1.16930 D47 0.93374 -0.00002 0.00000 -0.00192 -0.00192 0.93182 D48 2.94378 -0.00002 0.00000 -0.00207 -0.00206 2.94171 D49 -1.27154 -0.00003 0.00000 -0.00180 -0.00179 -1.27333 D50 -0.77198 0.00000 0.00000 0.00064 0.00064 -0.77134 D51 1.23805 0.00000 0.00000 0.00050 0.00050 1.23855 D52 -2.97726 -0.00001 0.00000 0.00077 0.00077 -2.97649 D53 0.00605 -0.00001 0.00000 -0.00633 -0.00633 -0.00028 D54 -1.81338 0.00000 0.00000 -0.00413 -0.00413 -1.81750 D55 -0.00019 0.00000 0.00000 -0.00919 -0.00918 -0.00938 D56 1.79981 0.00000 0.00000 -0.00398 -0.00398 1.79583 D57 1.82122 -0.00003 0.00000 -0.00417 -0.00417 1.81704 D58 0.00179 -0.00001 0.00000 -0.00197 -0.00197 -0.00018 D59 1.81498 -0.00001 0.00000 -0.00702 -0.00702 1.80795 D60 -2.66821 -0.00002 0.00000 -0.00182 -0.00182 -2.67003 D61 0.01772 -0.00001 0.00000 -0.00917 -0.00917 0.00855 D62 -1.80170 0.00001 0.00000 -0.00696 -0.00696 -1.80867 D63 0.01148 0.00001 0.00000 -0.01202 -0.01202 -0.00054 D64 1.81148 0.00000 0.00000 -0.00682 -0.00682 1.80467 D65 -1.79217 -0.00001 0.00000 -0.00393 -0.00393 -1.79610 D66 2.67159 0.00000 0.00000 -0.00173 -0.00173 2.66986 D67 -1.79841 0.00000 0.00000 -0.00679 -0.00678 -1.80520 D68 0.00159 -0.00001 0.00000 -0.00158 -0.00158 0.00001 D69 -1.86286 0.00000 0.00000 0.00238 0.00239 -1.86047 D70 1.25865 0.00000 0.00000 0.00233 0.00233 1.26099 D71 2.77688 0.00002 0.00000 0.00174 0.00175 2.77862 D72 -0.38480 0.00001 0.00000 0.00169 0.00169 -0.38311 D73 0.06886 0.00001 0.00000 0.00161 0.00161 0.07047 D74 -3.09282 0.00001 0.00000 0.00155 0.00155 -3.09127 D75 -2.25155 -0.00001 0.00000 0.00288 0.00288 -2.24867 D76 0.86996 -0.00001 0.00000 0.00282 0.00283 0.87278 D77 1.85881 0.00000 0.00000 0.00180 0.00180 1.86061 D78 -1.26254 0.00001 0.00000 0.00175 0.00175 -1.26079 D79 -0.07148 0.00000 0.00000 0.00100 0.00100 -0.07048 D80 3.09035 0.00001 0.00000 0.00095 0.00095 3.09131 D81 -2.77940 -0.00002 0.00000 0.00097 0.00097 -2.77843 D82 0.38243 -0.00001 0.00000 0.00092 0.00092 0.38335 D83 2.24667 0.00000 0.00000 0.00222 0.00221 2.24888 D84 -0.87468 0.00001 0.00000 0.00216 0.00216 -0.87252 D85 0.00141 0.00000 0.00000 -0.00154 -0.00154 -0.00013 D86 2.20355 0.00001 0.00000 -0.00087 -0.00087 2.20268 D87 -2.04096 0.00001 0.00000 -0.00108 -0.00108 -2.04204 D88 -2.20174 0.00000 0.00000 -0.00105 -0.00105 -2.20279 D89 0.00040 0.00001 0.00000 -0.00038 -0.00038 0.00002 D90 2.03907 0.00001 0.00000 -0.00060 -0.00060 2.03848 D91 2.04301 0.00000 0.00000 -0.00111 -0.00111 2.04190 D92 -2.03804 0.00002 0.00000 -0.00044 -0.00044 -2.03848 D93 0.00063 0.00001 0.00000 -0.00065 -0.00065 -0.00002 D94 -0.11633 -0.00001 0.00000 -0.00097 -0.00097 -0.11730 D95 3.04314 -0.00001 0.00000 -0.00092 -0.00091 3.04223 D96 0.11726 0.00001 0.00000 0.00005 0.00005 0.11731 D97 -3.04237 0.00000 0.00000 0.00010 0.00010 -3.04227 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.014292 0.001800 NO RMS Displacement 0.003545 0.001200 NO Predicted change in Energy=-1.046766D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044112 -0.149945 0.154403 2 6 0 -0.078636 0.075773 1.500151 3 6 0 2.407712 0.067338 0.383525 4 6 0 1.319034 -0.154288 -0.418160 5 1 0 -0.784611 -0.542609 -0.402983 6 1 0 1.450783 -0.550227 -1.406860 7 6 0 0.918746 -1.866944 2.085026 8 1 0 0.071204 -2.413981 1.748837 9 6 0 2.171446 -1.871025 1.522720 10 1 0 2.480526 -2.421991 0.667400 11 1 0 3.398396 -0.098343 0.003373 12 1 0 -1.021860 -0.083315 1.988479 13 6 0 2.295716 1.032506 1.550905 14 1 0 3.062743 0.850223 2.287537 15 1 0 2.493851 2.018224 1.143668 16 6 0 0.873735 1.037249 2.189587 17 1 0 0.913873 0.857405 3.252710 18 1 0 0.443193 2.025068 2.064745 19 6 0 1.063951 -1.548679 3.524580 20 6 0 3.152216 -1.555489 2.587225 21 8 0 2.416529 -1.282011 3.741111 22 8 0 0.256224 -1.484246 4.397684 23 8 0 4.341746 -1.497523 2.563833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370055 0.000000 3 C 2.384599 2.725592 0.000000 4 C 1.397595 2.384601 1.370050 0.000000 5 H 1.073148 2.121961 3.343884 2.139239 0.000000 6 H 2.139274 3.343906 2.121928 1.073151 2.450472 7 C 2.727705 2.260751 2.975495 3.059307 3.293247 8 H 2.769262 2.506626 3.671552 3.370336 2.977379 9 C 3.059405 2.975466 2.260716 2.727784 3.769787 10 H 3.370679 3.671731 2.506521 2.769473 3.916493 11 H 3.358079 3.789513 1.073974 2.122396 4.226115 12 H 2.122397 1.073986 3.789530 3.358084 2.446698 13 C 2.901401 2.560363 1.518838 2.497920 3.973296 14 H 3.829194 3.329866 2.160379 3.371997 4.897041 15 H 3.417722 3.243128 2.095518 2.922210 4.438278 16 C 2.497935 1.518805 2.560405 2.901448 3.459405 17 H 3.372054 2.160437 3.329863 3.829226 4.267199 18 H 2.922217 2.095429 3.243231 3.417822 3.766982 19 C 3.788749 2.835958 3.779343 4.189820 4.455907 20 C 4.189807 3.779040 2.836220 3.788965 5.046372 21 O 4.446843 3.618194 3.618592 4.446998 5.288434 22 O 4.453177 3.307792 4.811423 5.107906 5.001643 23 O 5.107933 4.811076 3.308024 4.453466 5.999450 6 7 8 9 10 6 H 0.000000 7 C 3.769625 0.000000 8 H 3.916024 1.063297 0.000000 9 C 3.293372 1.373121 2.181043 0.000000 10 H 2.977654 2.181032 2.640910 1.063328 0.000000 11 H 2.446661 3.689159 4.413506 2.637465 2.585103 12 H 4.226144 2.637537 2.585386 3.689179 4.413770 13 C 3.459382 3.253942 4.106812 2.906326 3.570474 14 H 4.267112 3.467092 4.460328 2.963873 3.697459 15 H 3.766978 4.296701 5.087228 3.920954 4.465705 16 C 3.973348 2.906423 3.570617 3.253739 4.106723 17 H 4.897070 2.964050 3.697796 3.466798 4.460120 18 H 4.438403 3.921010 4.465796 4.296532 5.087203 19 C 5.046349 1.481450 2.210782 2.310388 3.306484 20 C 4.456247 2.310324 3.306439 1.481432 2.210819 21 O 5.288646 2.308272 3.278882 2.308302 3.278925 22 O 5.999341 2.435936 2.813367 3.476074 4.443187 23 O 5.002144 3.476012 4.443157 2.435903 2.813403 11 12 13 14 15 11 H 0.000000 12 H 4.845568 0.000000 13 C 2.211239 3.527440 0.000000 14 H 2.495966 4.200584 1.078974 0.000000 15 H 2.568722 4.182152 1.084776 1.730983 0.000000 16 C 3.527466 2.211196 1.558835 2.199165 2.163570 17 H 4.200536 2.496057 2.199157 2.355685 2.879564 18 H 4.182267 2.568555 2.163574 2.879573 2.248028 19 C 4.466767 2.976156 3.474932 3.358597 4.520637 20 C 2.976604 4.466397 2.916380 2.425957 3.910080 21 O 4.041759 4.041177 3.188822 2.660242 4.200505 22 O 5.577091 3.066003 4.312507 4.216516 5.278531 23 O 3.066525 5.576673 3.407831 2.687769 4.218065 16 17 18 19 20 16 C 0.000000 17 H 1.078974 0.000000 18 H 1.084776 1.730965 0.000000 19 C 2.916404 2.426042 3.910004 0.000000 20 C 3.474461 3.357843 4.520197 2.289002 0.000000 21 O 3.188480 2.659626 4.200123 1.395517 1.395521 22 O 3.408071 2.688271 4.218157 1.191170 3.416081 23 O 4.311871 4.215514 5.277922 3.416079 1.191172 21 22 23 21 O 0.000000 22 O 2.266916 0.000000 23 O 2.266911 4.478245 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297612 -0.699271 -0.654375 2 6 0 -1.372235 -1.362904 0.107413 3 6 0 -1.372826 1.362688 0.106815 4 6 0 -2.297900 0.698324 -0.654695 5 1 0 -2.851891 -1.225971 -1.407375 6 1 0 -2.852369 1.224501 -1.407924 7 6 0 0.386055 -0.686563 -1.142377 8 1 0 0.076326 -1.320529 -1.937837 9 6 0 0.385905 0.686558 -1.142406 10 1 0 0.076152 1.320381 -1.938013 11 1 0 -1.243235 2.422669 -0.007486 12 1 0 -1.242234 -2.422898 -0.006412 13 6 0 -0.941592 0.779667 1.441353 14 1 0 0.010297 1.178422 1.756133 15 1 0 -1.670255 1.124199 2.167362 16 6 0 -0.941161 -0.779168 1.441653 17 1 0 0.010947 -1.177263 1.756605 18 1 0 -1.669616 -1.123828 2.167809 19 6 0 1.437974 -1.144414 -0.205077 20 6 0 1.437738 1.144588 -0.205125 21 8 0 1.967230 0.000152 0.392689 22 8 0 1.817236 -2.238993 0.072310 23 8 0 1.816761 2.239252 0.072260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022514 0.9008995 0.6866014 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2885373870 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) 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=46074651. SCF Done: E(RHF) = -605.603591245 A.U. after 17 cycles Convg = 0.5550D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014055 0.000000678 0.000007427 2 6 -0.000020113 -0.000017622 -0.000007240 3 6 -0.000011747 0.000003406 0.000004768 4 6 0.000008806 0.000000294 0.000008296 5 1 -0.000002980 0.000001106 0.000003984 6 1 -0.000004345 -0.000000456 0.000001292 7 6 -0.000011650 0.000020762 0.000019420 8 1 -0.000009997 -0.000003158 -0.000007879 9 6 0.000001869 -0.000012717 -0.000010169 10 1 -0.000000251 0.000012169 0.000007683 11 1 0.000001858 0.000004416 -0.000004433 12 1 0.000002719 0.000000440 -0.000004958 13 6 -0.000000580 -0.000010555 -0.000000648 14 1 0.000003553 0.000004256 0.000002769 15 1 0.000003858 -0.000005758 -0.000001612 16 6 0.000010828 0.000003256 -0.000010997 17 1 -0.000003589 -0.000005953 0.000001843 18 1 0.000002162 -0.000000756 0.000003033 19 6 -0.000002319 -0.000004874 0.000000969 20 6 0.000022931 0.000009205 -0.000001583 21 8 -0.000001218 -0.000000540 -0.000006408 22 8 0.000002730 0.000002463 -0.000006894 23 8 -0.000006578 -0.000000062 0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022931 RMS 0.000007950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013854 RMS 0.000003523 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 18 20 21 22 33 34 36 37 40 41 42 43 44 46 48 49 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03905 0.00029 0.00286 0.00535 0.00849 Eigenvalues --- 0.01146 0.01191 0.01321 0.01434 0.01586 Eigenvalues --- 0.01742 0.01974 0.02555 0.02784 0.03191 Eigenvalues --- 0.03293 0.03608 0.03887 0.04087 0.04139 Eigenvalues --- 0.04800 0.04931 0.06556 0.06775 0.06828 Eigenvalues --- 0.07366 0.07659 0.07794 0.09004 0.09057 Eigenvalues --- 0.10050 0.12109 0.12311 0.12694 0.12979 Eigenvalues --- 0.14017 0.16433 0.19774 0.20397 0.23112 Eigenvalues --- 0.24126 0.24633 0.25199 0.26073 0.26565 Eigenvalues --- 0.28212 0.29290 0.29388 0.29822 0.30541 Eigenvalues --- 0.30954 0.31682 0.32631 0.33642 0.35373 Eigenvalues --- 0.35443 0.37418 0.40850 0.43246 0.46651 Eigenvalues --- 0.56217 0.85614 0.87098 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 0.44127 0.41551 0.26926 0.26230 0.21774 R10 D66 D60 D81 D54 1 0.18664 0.15201 -0.13433 -0.12906 0.12764 RFO step: Lambda0=4.667459752D-10 Lambda=-2.04549073D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028961 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58903 -0.00001 0.00000 -0.00003 -0.00003 2.58900 R2 2.64107 0.00000 0.00000 0.00001 0.00001 2.64108 R3 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R4 4.27220 -0.00001 0.00000 -0.00003 -0.00003 4.27217 R5 4.73684 0.00000 0.00000 -0.00034 -0.00034 4.73650 R6 2.02954 0.00000 0.00000 0.00000 0.00000 2.02954 R7 2.87012 0.00000 0.00000 0.00004 0.00004 2.87016 R8 2.58902 -0.00001 0.00000 -0.00002 -0.00002 2.58900 R9 4.27213 0.00000 0.00000 0.00001 0.00001 4.27214 R10 4.73664 0.00000 0.00000 0.00011 0.00011 4.73674 R11 2.02952 0.00000 0.00000 0.00003 0.00003 2.02955 R12 2.87019 -0.00001 0.00000 -0.00004 -0.00004 2.87015 R13 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R14 2.00934 0.00001 0.00000 0.00006 0.00006 2.00940 R15 2.59482 0.00001 0.00000 0.00003 0.00003 2.59485 R16 4.98422 0.00000 0.00000 0.00007 0.00007 4.98430 R17 2.79953 -0.00001 0.00000 -0.00003 -0.00003 2.79951 R18 2.00940 -0.00001 0.00000 -0.00002 -0.00002 2.00938 R19 4.98409 0.00000 0.00000 0.00013 0.00013 4.98422 R20 2.79950 0.00001 0.00000 0.00001 0.00001 2.79951 R21 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R22 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04992 R23 2.94577 0.00000 0.00000 -0.00002 -0.00002 2.94575 R24 2.03897 0.00000 0.00000 0.00002 0.00002 2.03898 R25 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04992 R26 2.63714 0.00000 0.00000 0.00000 0.00000 2.63715 R27 2.25098 -0.00001 0.00000 -0.00001 -0.00001 2.25098 R28 2.63715 0.00000 0.00000 0.00000 0.00000 2.63715 R29 2.25099 -0.00001 0.00000 -0.00001 -0.00001 2.25098 A1 2.07676 0.00000 0.00000 0.00003 0.00003 2.07679 A2 2.09587 -0.00001 0.00000 -0.00004 -0.00004 2.09583 A3 2.08350 0.00000 0.00000 0.00002 0.00002 2.08352 A4 1.64388 0.00000 0.00000 0.00006 0.00006 1.64394 A5 1.49919 0.00000 0.00000 0.00019 0.00019 1.49938 A6 2.09544 0.00000 0.00000 0.00000 0.00000 2.09543 A7 2.08748 -0.00001 0.00000 -0.00006 -0.00006 2.08741 A8 1.72128 -0.00001 0.00000 -0.00010 -0.00010 1.72118 A9 1.43059 0.00000 0.00000 -0.00009 -0.00009 1.43050 A10 2.14870 0.00000 0.00000 -0.00009 -0.00009 2.14861 A11 2.02426 0.00000 0.00000 0.00005 0.00005 2.02431 A12 1.64398 0.00000 0.00000 -0.00008 -0.00008 1.64389 A13 1.49943 0.00000 0.00000 -0.00022 -0.00022 1.49922 A14 2.09546 0.00000 0.00000 -0.00002 -0.00002 2.09544 A15 2.08742 0.00000 0.00000 0.00006 0.00006 2.08748 A16 1.72121 0.00000 0.00000 -0.00002 -0.00002 1.72119 A17 1.43042 0.00000 0.00000 0.00018 0.00018 1.43060 A18 2.14862 0.00000 0.00000 0.00000 0.00000 2.14862 A19 2.02429 0.00000 0.00000 -0.00002 -0.00002 2.02427 A20 2.07676 0.00000 0.00000 0.00002 0.00002 2.07678 A21 2.08355 -0.00001 0.00000 -0.00004 -0.00004 2.08351 A22 2.09582 0.00000 0.00000 0.00002 0.00002 2.09584 A23 1.87454 0.00000 0.00000 0.00006 0.00006 1.87460 A24 1.68104 0.00000 0.00000 0.00018 0.00018 1.68122 A25 2.20953 0.00000 0.00000 -0.00003 -0.00003 2.20950 A26 1.31798 0.00000 0.00000 -0.00028 -0.00028 1.31770 A27 2.08965 0.00000 0.00000 0.00006 0.00006 2.08971 A28 2.28930 0.00000 0.00000 0.00005 0.00005 2.28935 A29 1.88509 0.00000 0.00000 -0.00004 -0.00004 1.88506 A30 1.53319 0.00000 0.00000 0.00032 0.00032 1.53351 A31 1.87460 0.00000 0.00000 -0.00005 -0.00005 1.87455 A32 1.68130 -0.00001 0.00000 -0.00019 -0.00019 1.68111 A33 2.20946 0.00000 0.00000 0.00006 0.00006 2.20951 A34 2.28937 0.00000 0.00000 -0.00005 -0.00005 2.28931 A35 1.88503 0.00000 0.00000 0.00004 0.00004 1.88508 A36 1.31777 0.00000 0.00000 0.00017 0.00017 1.31794 A37 2.08970 0.00000 0.00000 -0.00003 -0.00003 2.08967 A38 1.53359 0.00000 0.00000 -0.00032 -0.00032 1.53327 A39 1.94439 0.00000 0.00000 0.00006 0.00006 1.94445 A40 1.84983 0.00000 0.00000 -0.00003 -0.00003 1.84980 A41 1.96504 0.00000 0.00000 0.00000 0.00000 1.96504 A42 1.85456 0.00000 0.00000 -0.00005 -0.00005 1.85451 A43 1.94902 0.00000 0.00000 0.00000 0.00000 1.94901 A44 1.89406 0.00000 0.00000 0.00002 0.00002 1.89408 A45 1.96502 0.00000 0.00000 0.00003 0.00003 1.96505 A46 1.94451 -0.00001 0.00000 -0.00009 -0.00009 1.94442 A47 1.84975 0.00000 0.00000 0.00002 0.00002 1.84978 A48 1.94901 0.00000 0.00000 0.00003 0.00003 1.94903 A49 1.89407 0.00000 0.00000 0.00001 0.00001 1.89408 A50 1.85453 0.00000 0.00000 -0.00001 -0.00001 1.85452 A51 1.86171 0.00000 0.00000 0.00002 0.00002 1.86173 A52 2.28817 0.00000 0.00000 -0.00001 -0.00001 2.28816 A53 2.13313 0.00000 0.00000 -0.00001 -0.00001 2.13313 A54 1.86176 -0.00001 0.00000 -0.00005 -0.00005 1.86171 A55 2.28814 0.00001 0.00000 0.00003 0.00003 2.28817 A56 2.13312 0.00000 0.00000 0.00002 0.00002 2.13313 A57 1.92326 0.00001 0.00000 0.00003 0.00003 1.92329 D1 -1.17726 0.00000 0.00000 0.00004 0.00004 -1.17722 D2 -1.59109 0.00000 0.00000 -0.00006 -0.00006 -1.59115 D3 -2.95707 0.00000 0.00000 -0.00007 -0.00007 -2.95714 D4 0.60970 0.00000 0.00000 -0.00006 -0.00006 0.60965 D5 1.71502 0.00000 0.00000 0.00009 0.00009 1.71511 D6 1.30119 0.00000 0.00000 -0.00001 -0.00001 1.30118 D7 -0.06479 0.00000 0.00000 -0.00002 -0.00002 -0.06481 D8 -2.78120 0.00000 0.00000 -0.00001 -0.00001 -2.78121 D9 -0.00003 0.00000 0.00000 0.00008 0.00008 0.00005 D10 2.89406 0.00000 0.00000 0.00009 0.00009 2.89415 D11 -2.89410 0.00000 0.00000 0.00004 0.00004 -2.89406 D12 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00004 D13 1.00982 0.00000 0.00000 -0.00048 -0.00048 1.00934 D14 2.94958 -0.00001 0.00000 -0.00043 -0.00043 2.94915 D15 -1.09859 0.00000 0.00000 -0.00041 -0.00041 -1.09899 D16 0.84118 0.00000 0.00000 -0.00036 -0.00036 0.84081 D17 -0.57331 0.00000 0.00000 -0.00018 -0.00018 -0.57349 D18 -2.77853 0.00000 0.00000 -0.00017 -0.00017 -2.77871 D19 1.49478 0.00000 0.00000 -0.00013 -0.00013 1.49464 D20 1.16942 0.00000 0.00000 -0.00019 -0.00019 1.16924 D21 -1.03580 0.00000 0.00000 -0.00017 -0.00017 -1.03597 D22 -3.04568 0.00000 0.00000 -0.00013 -0.00013 -3.04581 D23 1.27327 0.00000 0.00000 -0.00002 -0.00002 1.27324 D24 -0.93196 0.00000 0.00000 -0.00001 -0.00001 -0.93197 D25 -2.94183 0.00000 0.00000 0.00003 0.00003 -2.94181 D26 2.97668 0.00000 0.00000 -0.00016 -0.00016 2.97653 D27 0.77146 0.00000 0.00000 -0.00015 -0.00015 0.77132 D28 -1.23841 0.00000 0.00000 -0.00011 -0.00011 -1.23852 D29 1.17722 0.00000 0.00000 0.00002 0.00002 1.17724 D30 -1.71509 0.00000 0.00000 0.00002 0.00002 -1.71507 D31 1.59114 0.00000 0.00000 -0.00004 -0.00004 1.59110 D32 -1.30117 0.00000 0.00000 -0.00004 -0.00004 -1.30121 D33 2.95705 0.00000 0.00000 0.00004 0.00004 2.95710 D34 0.06474 0.00000 0.00000 0.00004 0.00004 0.06479 D35 -0.60970 0.00000 0.00000 0.00009 0.00009 -0.60962 D36 2.78117 0.00000 0.00000 0.00008 0.00008 2.78126 D37 -1.00930 0.00000 0.00000 -0.00043 -0.00043 -1.00974 D38 -2.94911 0.00000 0.00000 -0.00039 -0.00039 -2.94951 D39 1.09905 0.00000 0.00000 -0.00040 -0.00040 1.09865 D40 -0.84076 0.00000 0.00000 -0.00036 -0.00036 -0.84112 D41 2.77864 0.00000 0.00000 -0.00027 -0.00027 2.77837 D42 -1.49465 0.00000 0.00000 -0.00032 -0.00032 -1.49497 D43 0.57349 0.00000 0.00000 -0.00032 -0.00032 0.57317 D44 1.03585 0.00000 0.00000 -0.00018 -0.00018 1.03567 D45 3.04574 0.00000 0.00000 -0.00023 -0.00023 3.04552 D46 -1.16930 0.00000 0.00000 -0.00022 -0.00022 -1.16952 D47 0.93182 0.00000 0.00000 -0.00001 -0.00001 0.93181 D48 2.94171 0.00000 0.00000 -0.00006 -0.00006 2.94165 D49 -1.27333 0.00000 0.00000 -0.00005 -0.00005 -1.27339 D50 -0.77134 0.00000 0.00000 -0.00023 -0.00023 -0.77157 D51 1.23855 0.00000 0.00000 -0.00028 -0.00028 1.23827 D52 -2.97649 0.00000 0.00000 -0.00028 -0.00028 -2.97677 D53 -0.00028 0.00000 0.00000 0.00050 0.00050 0.00022 D54 -1.81750 0.00000 0.00000 0.00044 0.00044 -1.81707 D55 -0.00938 0.00000 0.00000 0.00072 0.00072 -0.00865 D56 1.79583 0.00000 0.00000 0.00028 0.00028 1.79611 D57 1.81704 0.00000 0.00000 0.00029 0.00029 1.81733 D58 -0.00018 0.00000 0.00000 0.00022 0.00022 0.00004 D59 1.80795 0.00000 0.00000 0.00051 0.00051 1.80846 D60 -2.67003 0.00000 0.00000 0.00007 0.00007 -2.66996 D61 0.00855 0.00000 0.00000 0.00075 0.00075 0.00930 D62 -1.80867 0.00000 0.00000 0.00068 0.00068 -1.80799 D63 -0.00054 0.00000 0.00000 0.00097 0.00097 0.00043 D64 1.80467 0.00000 0.00000 0.00052 0.00052 1.80519 D65 -1.79610 0.00000 0.00000 0.00029 0.00029 -1.79581 D66 2.66986 0.00000 0.00000 0.00023 0.00023 2.67009 D67 -1.80520 0.00000 0.00000 0.00051 0.00051 -1.80468 D68 0.00001 0.00000 0.00000 0.00007 0.00007 0.00008 D69 -1.86047 0.00000 0.00000 -0.00022 -0.00022 -1.86069 D70 1.26099 0.00000 0.00000 -0.00028 -0.00028 1.26071 D71 2.77862 0.00000 0.00000 -0.00012 -0.00012 2.77850 D72 -0.38311 0.00000 0.00000 -0.00017 -0.00017 -0.38328 D73 0.07047 0.00000 0.00000 -0.00010 -0.00010 0.07037 D74 -3.09127 0.00000 0.00000 -0.00015 -0.00015 -3.09142 D75 -2.24867 0.00000 0.00000 -0.00027 -0.00027 -2.24894 D76 0.87278 0.00000 0.00000 -0.00032 -0.00032 0.87246 D77 1.86061 0.00000 0.00000 -0.00014 -0.00014 1.86047 D78 -1.26079 0.00000 0.00000 -0.00013 -0.00013 -1.26092 D79 -0.07048 0.00000 0.00000 -0.00002 -0.00002 -0.07050 D80 3.09131 0.00000 0.00000 -0.00001 -0.00001 3.09130 D81 -2.77843 0.00000 0.00000 -0.00019 -0.00019 -2.77862 D82 0.38335 0.00000 0.00000 -0.00018 -0.00018 0.38318 D83 2.24888 0.00000 0.00000 -0.00020 -0.00020 2.24868 D84 -0.87252 0.00000 0.00000 -0.00019 -0.00019 -0.87271 D85 -0.00013 0.00000 0.00000 0.00035 0.00035 0.00022 D86 2.20268 0.00000 0.00000 0.00027 0.00027 2.20295 D87 -2.04204 0.00000 0.00000 0.00029 0.00029 -2.04176 D88 -2.20279 0.00000 0.00000 0.00027 0.00027 -2.20252 D89 0.00002 0.00000 0.00000 0.00019 0.00019 0.00021 D90 2.03848 0.00000 0.00000 0.00021 0.00021 2.03869 D91 2.04190 0.00000 0.00000 0.00032 0.00032 2.04222 D92 -2.03848 0.00000 0.00000 0.00025 0.00025 -2.03824 D93 -0.00002 0.00000 0.00000 0.00026 0.00026 0.00024 D94 -0.11730 0.00000 0.00000 0.00008 0.00008 -0.11722 D95 3.04223 0.00000 0.00000 0.00013 0.00013 3.04236 D96 0.11731 0.00000 0.00000 -0.00004 -0.00004 0.11726 D97 -3.04227 0.00000 0.00000 -0.00005 -0.00005 -3.04232 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001173 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-9.993821D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3976 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0731 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2608 -DE/DX = 0.0 ! ! R5 R(2,8) 2.5066 -DE/DX = 0.0 ! ! R6 R(2,12) 1.074 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5188 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3701 -DE/DX = 0.0 ! ! R9 R(3,9) 2.2607 -DE/DX = 0.0 ! ! R10 R(3,10) 2.5065 -DE/DX = 0.0 ! ! R11 R(3,11) 1.074 -DE/DX = 0.0 ! ! R12 R(3,13) 1.5188 -DE/DX = 0.0 ! ! R13 R(4,6) 1.0732 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0633 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3731 -DE/DX = 0.0 ! ! R16 R(7,12) 2.6375 -DE/DX = 0.0 ! ! R17 R(7,19) 1.4814 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0633 -DE/DX = 0.0 ! ! R19 R(9,11) 2.6375 -DE/DX = 0.0 ! ! R20 R(9,20) 1.4814 -DE/DX = 0.0 ! ! R21 R(13,14) 1.079 -DE/DX = 0.0 ! ! R22 R(13,15) 1.0848 -DE/DX = 0.0 ! ! R23 R(13,16) 1.5588 -DE/DX = 0.0 ! ! R24 R(16,17) 1.079 -DE/DX = 0.0 ! ! R25 R(16,18) 1.0848 -DE/DX = 0.0 ! ! R26 R(19,21) 1.3955 -DE/DX = 0.0 ! ! R27 R(19,22) 1.1912 -DE/DX = 0.0 ! ! R28 R(20,21) 1.3955 -DE/DX = 0.0 ! ! R29 R(20,23) 1.1912 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.9895 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0843 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3755 -DE/DX = 0.0 ! ! A4 A(1,2,7) 94.1873 -DE/DX = 0.0 ! ! A5 A(1,2,8) 85.8972 -DE/DX = 0.0 ! ! A6 A(1,2,12) 120.0596 -DE/DX = 0.0 ! ! A7 A(1,2,16) 119.6035 -DE/DX = 0.0 ! ! A8 A(7,2,16) 98.6222 -DE/DX = 0.0 ! ! A9 A(8,2,12) 81.967 -DE/DX = 0.0 ! ! A10 A(8,2,16) 123.1113 -DE/DX = 0.0 ! ! A11 A(12,2,16) 115.9815 -DE/DX = 0.0 ! ! A12 A(4,3,9) 94.193 -DE/DX = 0.0 ! ! A13 A(4,3,10) 85.9113 -DE/DX = 0.0 ! ! A14 A(4,3,11) 120.061 -DE/DX = 0.0 ! ! A15 A(4,3,13) 119.6004 -DE/DX = 0.0 ! ! A16 A(9,3,13) 98.6178 -DE/DX = 0.0 ! ! A17 A(10,3,11) 81.9568 -DE/DX = 0.0 ! ! A18 A(10,3,13) 123.1068 -DE/DX = 0.0 ! ! A19 A(11,3,13) 115.9835 -DE/DX = 0.0 ! ! A20 A(1,4,3) 118.9897 -DE/DX = 0.0 ! ! A21 A(1,4,6) 119.3786 -DE/DX = 0.0 ! ! A22 A(3,4,6) 120.0814 -DE/DX = 0.0 ! ! A23 A(2,7,9) 107.4031 -DE/DX = 0.0 ! ! A24 A(2,7,19) 96.3166 -DE/DX = 0.0 ! ! A25 A(8,7,9) 126.5968 -DE/DX = 0.0 ! ! A26 A(8,7,12) 75.5147 -DE/DX = 0.0 ! ! A27 A(8,7,19) 119.7283 -DE/DX = 0.0 ! ! A28 A(9,7,12) 131.1672 -DE/DX = 0.0 ! ! A29 A(9,7,19) 108.0078 -DE/DX = 0.0 ! ! A30 A(12,7,19) 87.8455 -DE/DX = 0.0 ! ! A31 A(3,9,7) 107.4066 -DE/DX = 0.0 ! ! A32 A(3,9,20) 96.3314 -DE/DX = 0.0 ! ! A33 A(7,9,10) 126.5926 -DE/DX = 0.0 ! ! A34 A(7,9,11) 131.171 -DE/DX = 0.0 ! ! A35 A(7,9,20) 108.0044 -DE/DX = 0.0 ! ! A36 A(10,9,11) 75.5026 -DE/DX = 0.0 ! ! A37 A(10,9,20) 119.7308 -DE/DX = 0.0 ! ! A38 A(11,9,20) 87.8681 -DE/DX = 0.0 ! ! A39 A(3,13,14) 111.4051 -DE/DX = 0.0 ! ! A40 A(3,13,15) 105.9874 -DE/DX = 0.0 ! ! A41 A(3,13,16) 112.5883 -DE/DX = 0.0 ! ! A42 A(14,13,15) 106.2584 -DE/DX = 0.0 ! ! A43 A(14,13,16) 111.6705 -DE/DX = 0.0 ! ! A44 A(15,13,16) 108.5217 -DE/DX = 0.0 ! ! A45 A(2,16,13) 112.5873 -DE/DX = 0.0 ! ! A46 A(2,16,17) 111.4122 -DE/DX = 0.0 ! ! A47 A(2,16,18) 105.9829 -DE/DX = 0.0 ! ! A48 A(13,16,17) 111.6698 -DE/DX = 0.0 ! ! A49 A(13,16,18) 108.522 -DE/DX = 0.0 ! ! A50 A(17,16,18) 106.2567 -DE/DX = 0.0 ! ! A51 A(7,19,21) 106.668 -DE/DX = 0.0 ! ! A52 A(7,19,22) 131.1026 -DE/DX = 0.0 ! ! A53 A(21,19,22) 122.2195 -DE/DX = 0.0 ! ! A54 A(9,20,21) 106.6708 -DE/DX = 0.0 ! ! A55 A(9,20,23) 131.1006 -DE/DX = 0.0 ! ! A56 A(21,20,23) 122.2186 -DE/DX = 0.0 ! ! A57 A(19,21,20) 110.1948 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -67.4518 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -91.1626 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -169.4276 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 34.9335 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 98.2635 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 74.5527 -DE/DX = 0.0 ! ! D7 D(5,1,2,12) -3.7122 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -159.3512 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0018 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 165.8171 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -165.8198 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.0009 -DE/DX = 0.0 ! ! D13 D(1,2,7,9) 57.8582 -DE/DX = 0.0 ! ! D14 D(1,2,7,19) 168.9984 -DE/DX = 0.0 ! ! D15 D(16,2,7,9) -62.9443 -DE/DX = 0.0 ! ! D16 D(16,2,7,19) 48.1959 -DE/DX = 0.0 ! ! D17 D(1,2,16,13) -32.8484 -DE/DX = 0.0 ! ! D18 D(1,2,16,17) -159.1983 -DE/DX = 0.0 ! ! D19 D(1,2,16,18) 85.6443 -DE/DX = 0.0 ! ! D20 D(7,2,16,13) 67.0029 -DE/DX = 0.0 ! ! D21 D(7,2,16,17) -59.347 -DE/DX = 0.0 ! ! D22 D(7,2,16,18) -174.5044 -DE/DX = 0.0 ! ! D23 D(8,2,16,13) 72.9527 -DE/DX = 0.0 ! ! D24 D(8,2,16,17) -53.3972 -DE/DX = 0.0 ! ! D25 D(8,2,16,18) -168.5546 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 170.5515 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 44.2015 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -70.9559 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 67.4496 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -98.2675 -DE/DX = 0.0 ! ! D31 D(10,3,4,1) 91.1654 -DE/DX = 0.0 ! ! D32 D(10,3,4,6) -74.5518 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) 169.4267 -DE/DX = 0.0 ! ! D34 D(11,3,4,6) 3.7095 -DE/DX = 0.0 ! ! D35 D(13,3,4,1) -34.9333 -DE/DX = 0.0 ! ! D36 D(13,3,4,6) 159.3495 -DE/DX = 0.0 ! ! D37 D(4,3,9,7) -57.8288 -DE/DX = 0.0 ! ! D38 D(4,3,9,20) -168.9718 -DE/DX = 0.0 ! ! D39 D(13,3,9,7) 62.971 -DE/DX = 0.0 ! ! D40 D(13,3,9,20) -48.172 -DE/DX = 0.0 ! ! D41 D(4,3,13,14) 159.2045 -DE/DX = 0.0 ! ! D42 D(4,3,13,15) -85.6372 -DE/DX = 0.0 ! ! D43 D(4,3,13,16) 32.8585 -DE/DX = 0.0 ! ! D44 D(9,3,13,14) 59.3499 -DE/DX = 0.0 ! ! D45 D(9,3,13,15) 174.5082 -DE/DX = 0.0 ! ! D46 D(9,3,13,16) -66.9961 -DE/DX = 0.0 ! ! D47 D(10,3,13,14) 53.3895 -DE/DX = 0.0 ! ! D48 D(10,3,13,15) 168.5479 -DE/DX = 0.0 ! ! D49 D(10,3,13,16) -72.9565 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -44.1944 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 70.9639 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -170.5404 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0163 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -104.1354 -DE/DX = 0.0 ! ! D55 D(2,7,9,11) -0.5372 -DE/DX = 0.0 ! ! D56 D(2,7,9,20) 102.8933 -DE/DX = 0.0 ! ! D57 D(8,7,9,3) 104.109 -DE/DX = 0.0 ! ! D58 D(8,7,9,10) -0.0101 -DE/DX = 0.0 ! ! D59 D(8,7,9,11) 103.588 -DE/DX = 0.0 ! ! D60 D(8,7,9,20) -152.9815 -DE/DX = 0.0 ! ! D61 D(12,7,9,3) 0.4902 -DE/DX = 0.0 ! ! D62 D(12,7,9,10) -103.629 -DE/DX = 0.0 ! ! D63 D(12,7,9,11) -0.0308 -DE/DX = 0.0 ! ! D64 D(12,7,9,20) 103.3997 -DE/DX = 0.0 ! ! D65 D(19,7,9,3) -102.9092 -DE/DX = 0.0 ! ! D66 D(19,7,9,10) 152.9717 -DE/DX = 0.0 ! ! D67 D(19,7,9,11) -103.4302 -DE/DX = 0.0 ! ! D68 D(19,7,9,20) 0.0004 -DE/DX = 0.0 ! ! D69 D(2,7,19,21) -106.597 -DE/DX = 0.0 ! ! D70 D(2,7,19,22) 72.2492 -DE/DX = 0.0 ! ! D71 D(8,7,19,21) 159.2034 -DE/DX = 0.0 ! ! D72 D(8,7,19,22) -21.9504 -DE/DX = 0.0 ! ! D73 D(9,7,19,21) 4.0374 -DE/DX = 0.0 ! ! D74 D(9,7,19,22) -177.1165 -DE/DX = 0.0 ! ! D75 D(12,7,19,21) -128.8395 -DE/DX = 0.0 ! ! D76 D(12,7,19,22) 50.0067 -DE/DX = 0.0 ! ! D77 D(3,9,20,21) 106.605 -DE/DX = 0.0 ! ! D78 D(3,9,20,23) -72.2381 -DE/DX = 0.0 ! ! D79 D(7,9,20,21) -4.0381 -DE/DX = 0.0 ! ! D80 D(7,9,20,23) 177.1189 -DE/DX = 0.0 ! ! D81 D(10,9,20,21) -159.1925 -DE/DX = 0.0 ! ! D82 D(10,9,20,23) 21.9644 -DE/DX = 0.0 ! ! D83 D(11,9,20,21) 128.8513 -DE/DX = 0.0 ! ! D84 D(11,9,20,23) -49.9918 -DE/DX = 0.0 ! ! D85 D(3,13,16,2) -0.0072 -DE/DX = 0.0 ! ! D86 D(3,13,16,17) 126.2042 -DE/DX = 0.0 ! ! D87 D(3,13,16,18) -117.0006 -DE/DX = 0.0 ! ! D88 D(14,13,16,2) -126.2105 -DE/DX = 0.0 ! ! D89 D(14,13,16,17) 0.001 -DE/DX = 0.0 ! ! D90 D(14,13,16,18) 116.7962 -DE/DX = 0.0 ! ! D91 D(15,13,16,2) 116.9921 -DE/DX = 0.0 ! ! D92 D(15,13,16,17) -116.7965 -DE/DX = 0.0 ! ! D93 D(15,13,16,18) -0.0013 -DE/DX = 0.0 ! ! D94 D(7,19,21,20) -6.7207 -DE/DX = 0.0 ! ! D95 D(22,19,21,20) 174.307 -DE/DX = 0.0 ! ! D96 D(9,20,21,19) 6.7212 -DE/DX = 0.0 ! ! D97 D(23,20,21,19) -174.3093 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044112 -0.149945 0.154403 2 6 0 -0.078636 0.075773 1.500151 3 6 0 2.407712 0.067338 0.383525 4 6 0 1.319034 -0.154288 -0.418160 5 1 0 -0.784611 -0.542609 -0.402983 6 1 0 1.450783 -0.550227 -1.406860 7 6 0 0.918746 -1.866944 2.085026 8 1 0 0.071204 -2.413981 1.748837 9 6 0 2.171446 -1.871025 1.522720 10 1 0 2.480526 -2.421991 0.667400 11 1 0 3.398396 -0.098343 0.003373 12 1 0 -1.021860 -0.083315 1.988479 13 6 0 2.295716 1.032506 1.550905 14 1 0 3.062743 0.850223 2.287537 15 1 0 2.493851 2.018224 1.143668 16 6 0 0.873735 1.037249 2.189587 17 1 0 0.913873 0.857405 3.252710 18 1 0 0.443193 2.025068 2.064745 19 6 0 1.063951 -1.548679 3.524580 20 6 0 3.152216 -1.555489 2.587225 21 8 0 2.416529 -1.282011 3.741111 22 8 0 0.256224 -1.484246 4.397684 23 8 0 4.341746 -1.497523 2.563833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370055 0.000000 3 C 2.384599 2.725592 0.000000 4 C 1.397595 2.384601 1.370050 0.000000 5 H 1.073148 2.121961 3.343884 2.139239 0.000000 6 H 2.139274 3.343906 2.121928 1.073151 2.450472 7 C 2.727705 2.260751 2.975495 3.059307 3.293247 8 H 2.769262 2.506626 3.671552 3.370336 2.977379 9 C 3.059405 2.975466 2.260716 2.727784 3.769787 10 H 3.370679 3.671731 2.506521 2.769473 3.916493 11 H 3.358079 3.789513 1.073974 2.122396 4.226115 12 H 2.122397 1.073986 3.789530 3.358084 2.446698 13 C 2.901401 2.560363 1.518838 2.497920 3.973296 14 H 3.829194 3.329866 2.160379 3.371997 4.897041 15 H 3.417722 3.243128 2.095518 2.922210 4.438278 16 C 2.497935 1.518805 2.560405 2.901448 3.459405 17 H 3.372054 2.160437 3.329863 3.829226 4.267199 18 H 2.922217 2.095429 3.243231 3.417822 3.766982 19 C 3.788749 2.835958 3.779343 4.189820 4.455907 20 C 4.189807 3.779040 2.836220 3.788965 5.046372 21 O 4.446843 3.618194 3.618592 4.446998 5.288434 22 O 4.453177 3.307792 4.811423 5.107906 5.001643 23 O 5.107933 4.811076 3.308024 4.453466 5.999450 6 7 8 9 10 6 H 0.000000 7 C 3.769625 0.000000 8 H 3.916024 1.063297 0.000000 9 C 3.293372 1.373121 2.181043 0.000000 10 H 2.977654 2.181032 2.640910 1.063328 0.000000 11 H 2.446661 3.689159 4.413506 2.637465 2.585103 12 H 4.226144 2.637537 2.585386 3.689179 4.413770 13 C 3.459382 3.253942 4.106812 2.906326 3.570474 14 H 4.267112 3.467092 4.460328 2.963873 3.697459 15 H 3.766978 4.296701 5.087228 3.920954 4.465705 16 C 3.973348 2.906423 3.570617 3.253739 4.106723 17 H 4.897070 2.964050 3.697796 3.466798 4.460120 18 H 4.438403 3.921010 4.465796 4.296532 5.087203 19 C 5.046349 1.481450 2.210782 2.310388 3.306484 20 C 4.456247 2.310324 3.306439 1.481432 2.210819 21 O 5.288646 2.308272 3.278882 2.308302 3.278925 22 O 5.999341 2.435936 2.813367 3.476074 4.443187 23 O 5.002144 3.476012 4.443157 2.435903 2.813403 11 12 13 14 15 11 H 0.000000 12 H 4.845568 0.000000 13 C 2.211239 3.527440 0.000000 14 H 2.495966 4.200584 1.078974 0.000000 15 H 2.568722 4.182152 1.084776 1.730983 0.000000 16 C 3.527466 2.211196 1.558835 2.199165 2.163570 17 H 4.200536 2.496057 2.199157 2.355685 2.879564 18 H 4.182267 2.568555 2.163574 2.879573 2.248028 19 C 4.466767 2.976156 3.474932 3.358597 4.520637 20 C 2.976604 4.466397 2.916380 2.425957 3.910080 21 O 4.041759 4.041177 3.188822 2.660242 4.200505 22 O 5.577091 3.066003 4.312507 4.216516 5.278531 23 O 3.066525 5.576673 3.407831 2.687769 4.218065 16 17 18 19 20 16 C 0.000000 17 H 1.078974 0.000000 18 H 1.084776 1.730965 0.000000 19 C 2.916404 2.426042 3.910004 0.000000 20 C 3.474461 3.357843 4.520197 2.289002 0.000000 21 O 3.188480 2.659626 4.200123 1.395517 1.395521 22 O 3.408071 2.688271 4.218157 1.191170 3.416081 23 O 4.311871 4.215514 5.277922 3.416079 1.191172 21 22 23 21 O 0.000000 22 O 2.266916 0.000000 23 O 2.266911 4.478245 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297612 -0.699271 -0.654375 2 6 0 -1.372235 -1.362904 0.107413 3 6 0 -1.372826 1.362688 0.106815 4 6 0 -2.297900 0.698324 -0.654695 5 1 0 -2.851891 -1.225971 -1.407375 6 1 0 -2.852369 1.224501 -1.407924 7 6 0 0.386055 -0.686563 -1.142377 8 1 0 0.076326 -1.320529 -1.937837 9 6 0 0.385905 0.686558 -1.142406 10 1 0 0.076152 1.320381 -1.938013 11 1 0 -1.243235 2.422669 -0.007486 12 1 0 -1.242234 -2.422898 -0.006412 13 6 0 -0.941592 0.779667 1.441353 14 1 0 0.010297 1.178422 1.756133 15 1 0 -1.670255 1.124199 2.167362 16 6 0 -0.941161 -0.779168 1.441653 17 1 0 0.010947 -1.177263 1.756605 18 1 0 -1.669616 -1.123828 2.167809 19 6 0 1.437974 -1.144414 -0.205077 20 6 0 1.437738 1.144588 -0.205125 21 8 0 1.967230 0.000152 0.392689 22 8 0 1.817236 -2.238993 0.072310 23 8 0 1.816761 2.239252 0.072260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022514 0.9008995 0.6866014 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52372 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50656 -1.44277 Alpha occ. eigenvalues -- -1.39049 -1.17840 -1.11761 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94134 -0.87697 -0.84842 -0.83771 -0.79471 Alpha occ. eigenvalues -- -0.73201 -0.70683 -0.69604 -0.69208 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61805 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51825 -0.51784 Alpha occ. eigenvalues -- -0.49786 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35525 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09589 0.21746 0.22485 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28344 0.28733 0.30202 0.30688 Alpha virt. eigenvalues -- 0.33303 0.33926 0.35536 0.36077 0.38315 Alpha virt. eigenvalues -- 0.38937 0.40577 0.41114 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47682 0.49054 0.56540 0.57761 0.64787 Alpha virt. eigenvalues -- 0.67555 0.68332 0.72613 0.83610 0.88139 Alpha virt. eigenvalues -- 0.89026 0.90479 0.93510 0.94384 0.98048 Alpha virt. eigenvalues -- 0.98420 1.00143 1.01705 1.03182 1.03627 Alpha virt. eigenvalues -- 1.07182 1.07854 1.07983 1.10520 1.11756 Alpha virt. eigenvalues -- 1.13161 1.16325 1.18562 1.21673 1.23285 Alpha virt. eigenvalues -- 1.26238 1.26630 1.29433 1.29752 1.30149 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34171 1.35384 1.38443 Alpha virt. eigenvalues -- 1.40046 1.42168 1.43182 1.50876 1.54296 Alpha virt. eigenvalues -- 1.60816 1.64327 1.70222 1.76961 1.77250 Alpha virt. eigenvalues -- 1.82424 1.88870 1.90564 1.93180 1.93625 Alpha virt. eigenvalues -- 1.96261 1.96586 2.00681 2.02864 2.09143 Alpha virt. eigenvalues -- 2.14252 2.16490 2.32312 2.43096 2.51573 Alpha virt. eigenvalues -- 2.63997 3.29740 3.57298 3.74200 3.96337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267091 0.441552 -0.103382 0.421987 0.404822 -0.034946 2 C 0.441552 5.466220 -0.041944 -0.103385 -0.036911 0.002528 3 C -0.103382 -0.041944 5.466187 0.441538 0.002528 -0.036916 4 C 0.421987 -0.103385 0.441538 5.267124 -0.034951 0.404822 5 H 0.404822 -0.036911 0.002528 -0.034951 0.422450 -0.001636 6 H -0.034946 0.002528 -0.036916 0.404822 -0.001636 0.422456 7 C -0.026786 0.046107 -0.019627 -0.030595 0.000893 -0.000005 8 H -0.005090 -0.009589 0.000603 -0.000015 0.000138 0.000000 9 C -0.030588 -0.019626 0.046093 -0.026783 -0.000005 0.000893 10 H -0.000014 0.000603 -0.009593 -0.005091 0.000000 0.000138 11 H 0.003161 0.000028 0.397122 -0.036367 -0.000032 -0.002020 12 H -0.036364 0.397111 0.000028 0.003161 -0.002020 -0.000032 13 C 0.009933 -0.063638 0.263976 -0.105613 -0.000001 0.001921 14 H -0.000265 0.002906 -0.042831 0.003846 0.000001 -0.000026 15 H 0.000167 0.003719 -0.053577 -0.001971 -0.000006 -0.000026 16 C -0.105606 0.263951 -0.063628 0.009933 0.001921 -0.000001 17 H 0.003844 -0.042820 0.002905 -0.000265 -0.000026 0.000001 18 H -0.001971 -0.053587 0.003718 0.000167 -0.000026 -0.000006 19 C 0.000026 -0.005695 0.001198 0.000285 -0.000020 0.000002 20 C 0.000285 0.001198 -0.005680 0.000027 0.000002 -0.000020 21 O -0.000014 -0.000443 -0.000441 -0.000014 0.000000 0.000000 22 O 0.000031 -0.000239 0.000001 0.000002 0.000000 0.000000 23 O 0.000002 0.000001 -0.000237 0.000031 0.000000 0.000000 7 8 9 10 11 12 1 C -0.026786 -0.005090 -0.030588 -0.000014 0.003161 -0.036364 2 C 0.046107 -0.009589 -0.019626 0.000603 0.000028 0.397111 3 C -0.019627 0.000603 0.046093 -0.009593 0.397122 0.000028 4 C -0.030595 -0.000015 -0.026783 -0.005091 -0.036367 0.003161 5 H 0.000893 0.000138 -0.000005 0.000000 -0.000032 -0.002020 6 H -0.000005 0.000000 0.000893 0.000138 -0.002020 -0.000032 7 C 5.966704 0.395170 0.187429 -0.024591 0.000445 -0.009917 8 H 0.395170 0.378454 -0.024583 -0.000122 -0.000007 0.000216 9 C 0.187429 -0.024583 5.966697 0.395175 -0.009916 0.000445 10 H -0.024591 -0.000122 0.395175 0.378463 0.000215 -0.000007 11 H 0.000445 -0.000007 -0.009916 0.000215 0.415097 0.000001 12 H -0.009917 0.000216 0.000445 -0.000007 0.000001 0.415094 13 C -0.002605 0.000012 -0.015575 0.000205 -0.033032 0.002203 14 H 0.000571 -0.000008 -0.004773 0.000034 -0.000602 -0.000038 15 H -0.000019 0.000001 0.001202 0.000001 -0.000869 -0.000021 16 C -0.015572 0.000205 -0.002609 0.000012 0.002203 -0.033037 17 H -0.004770 0.000034 0.000572 -0.000008 -0.000038 -0.000601 18 H 0.001202 0.000001 -0.000019 0.000001 -0.000021 -0.000870 19 C 0.145225 -0.025842 -0.075614 0.002258 -0.000021 0.000762 20 C -0.075633 0.002258 0.145221 -0.025841 0.000761 -0.000021 21 O -0.104345 0.001394 -0.104359 0.001394 0.000022 0.000022 22 O -0.082095 -0.000911 0.003662 -0.000003 0.000000 0.001409 23 O 0.003662 -0.000003 -0.082099 -0.000912 0.001406 0.000000 13 14 15 16 17 18 1 C 0.009933 -0.000265 0.000167 -0.105606 0.003844 -0.001971 2 C -0.063638 0.002906 0.003719 0.263951 -0.042820 -0.053587 3 C 0.263976 -0.042831 -0.053577 -0.063628 0.002905 0.003718 4 C -0.105613 0.003846 -0.001971 0.009933 -0.000265 0.000167 5 H -0.000001 0.000001 -0.000006 0.001921 -0.000026 -0.000026 6 H 0.001921 -0.000026 -0.000026 -0.000001 0.000001 -0.000006 7 C -0.002605 0.000571 -0.000019 -0.015572 -0.004770 0.001202 8 H 0.000012 -0.000008 0.000001 0.000205 0.000034 0.000001 9 C -0.015575 -0.004773 0.001202 -0.002609 0.000572 -0.000019 10 H 0.000205 0.000034 0.000001 0.000012 -0.000008 0.000001 11 H -0.033032 -0.000602 -0.000869 0.002203 -0.000038 -0.000021 12 H 0.002203 -0.000038 -0.000021 -0.033037 -0.000601 -0.000870 13 C 5.494898 0.380058 0.396845 0.219267 -0.032874 -0.043400 14 H 0.380058 0.457511 -0.025159 -0.032874 -0.004041 0.001858 15 H 0.396845 -0.025159 0.472116 -0.043403 0.001859 -0.006038 16 C 0.219267 -0.032874 -0.043403 5.494933 0.380065 0.396838 17 H -0.032874 -0.004041 0.001859 0.380065 0.457487 -0.025158 18 H -0.043400 0.001858 -0.006038 0.396838 -0.025158 0.472124 19 C 0.002129 -0.000184 0.000004 -0.018060 0.002826 0.000034 20 C -0.018068 0.002834 0.000034 0.002128 -0.000185 0.000004 21 O 0.000844 0.000584 0.000026 0.000845 0.000593 0.000026 22 O 0.000035 -0.000009 0.000000 -0.002743 0.003001 -0.000020 23 O -0.002747 0.003012 -0.000020 0.000035 -0.000009 0.000000 19 20 21 22 23 1 C 0.000026 0.000285 -0.000014 0.000031 0.000002 2 C -0.005695 0.001198 -0.000443 -0.000239 0.000001 3 C 0.001198 -0.005680 -0.000441 0.000001 -0.000237 4 C 0.000285 0.000027 -0.000014 0.000002 0.000031 5 H -0.000020 0.000002 0.000000 0.000000 0.000000 6 H 0.000002 -0.000020 0.000000 0.000000 0.000000 7 C 0.145225 -0.075633 -0.104345 -0.082095 0.003662 8 H -0.025842 0.002258 0.001394 -0.000911 -0.000003 9 C -0.075614 0.145221 -0.104359 0.003662 -0.082099 10 H 0.002258 -0.025841 0.001394 -0.000003 -0.000912 11 H -0.000021 0.000761 0.000022 0.000000 0.001406 12 H 0.000762 -0.000021 0.000022 0.001409 0.000000 13 C 0.002129 -0.018068 0.000844 0.000035 -0.002747 14 H -0.000184 0.002834 0.000584 -0.000009 0.003012 15 H 0.000004 0.000034 0.000026 0.000000 -0.000020 16 C -0.018060 0.002128 0.000845 -0.002743 0.000035 17 H 0.002826 -0.000185 0.000593 0.003001 -0.000009 18 H 0.000034 0.000004 0.000026 -0.000020 0.000000 19 C 4.406656 -0.082165 0.185067 0.565251 -0.001272 20 C -0.082165 4.406656 0.185108 -0.001273 0.565228 21 O 0.185067 0.185108 8.640003 -0.045013 -0.045014 22 O 0.565251 -0.001273 -0.045013 8.142141 -0.000001 23 O -0.001272 0.565228 -0.045014 -0.000001 8.142164 Mulliken atomic charges: 1 1 C -0.207874 2 C -0.248045 3 C -0.248040 4 C -0.207872 5 H 0.242878 6 H 0.242873 7 C -0.350845 8 H 0.287683 9 C -0.350840 10 H 0.287681 11 H 0.262463 12 H 0.262475 13 C -0.454774 14 H 0.257596 15 H 0.255135 16 C -0.454804 17 H 0.257610 18 H 0.255144 19 C 0.897153 20 C 0.897142 21 O -0.716286 22 O -0.583225 23 O -0.583227 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035004 2 C 0.014430 3 C 0.014422 4 C 0.035001 7 C -0.063163 9 C -0.063159 13 C 0.057957 16 C 0.057949 19 C 0.897153 20 C 0.897142 21 O -0.716286 22 O -0.583225 23 O -0.583227 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1847.4763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5113 Y= -0.0006 Z= -2.2076 Tot= 5.9370 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0087 YY= -84.6390 ZZ= -70.1061 XY= 0.0002 XZ= -2.0901 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7574 YY= -4.3877 ZZ= 10.1452 XY= 0.0002 XZ= -2.0901 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5749 YYY= -0.0080 ZZZ= 1.6703 XYY= -30.7237 XXY= 0.0063 XXZ= -14.3762 XZZ= -0.5406 YZZ= 0.0003 YYZ= -5.9679 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5752 YYYY= -857.6244 ZZZZ= -408.7538 XXXY= 0.0122 XXXZ= 12.8941 YYYX= -0.0042 YYYZ= -0.0017 ZZZX= 7.5777 ZZZY= -0.0032 XXYY= -375.4241 XXZZ= -245.9229 YYZZ= -186.0774 XXYZ= 0.0051 YYXZ= 0.9440 ZZXY= -0.0012 N-N= 8.242885373870D+02 E-N=-3.065698091458D+03 KE= 6.044419660618D+02 B after Tr= 3.156326 -1.512739 3.911043 Rot= 0.674136 0.471591 0.213778 0.526727 Ang= 95.23 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,1,B4,4,A3,3,D2,0 H,4,B5,1,A4,2,D3,0 C,2,B6,1,A5,4,D4,0 H,7,B7,2,A6,1,D5,0 C,3,B8,1,A7,4,D6,0 H,9,B9,3,A8,1,D7,0 H,3,B10,1,A9,4,D8,0 H,2,B11,1,A10,4,D9,0 C,3,B12,1,A11,4,D10,0 H,13,B13,3,A12,1,D11,0 H,13,B14,3,A13,1,D12,0 C,13,B15,3,A14,1,D13,0 H,16,B16,13,A15,3,D14,0 H,16,B17,13,A16,3,D15,0 C,7,B18,2,A17,1,D16,0 C,9,B19,3,A18,1,D17,0 O,19,B20,7,A19,2,D18,0 O,19,B21,7,A20,2,D19,0 O,20,B22,9,A21,3,D20,0 Variables: B1=1.37005545 B2=2.38459946 B3=1.39759527 B4=1.07314813 B5=1.07315077 B6=2.26075123 B7=1.06329691 B8=2.26071633 B9=1.06332848 B10=1.07397369 B11=1.07398578 B12=1.51883793 B13=1.07897414 B14=1.0847763 B15=1.55883508 B16=1.07897428 B17=1.08477635 B18=1.48144958 B19=1.48143206 B20=1.39551691 B21=1.19116976 B22=1.19117168 A1=88.82036543 A2=118.98953369 A3=119.37553258 A4=119.37856903 A5=94.18734558 A6=90.49547929 A7=82.33977821 A8=90.49029768 A9=150.02642966 A10=120.05963401 A11=93.36314536 A12=111.40510462 A13=105.98744625 A14=112.58833774 A15=111.669792 A16=108.52197139 A17=96.31660437 A18=96.33136853 A19=106.66802227 A20=131.10257569 A21=131.10063394 D1=0.00091879 D2=-165.81983538 D3=165.81714657 D4=-67.45180694 D5=-71.00870027 D6=-111.66402314 D7=99.5693426 D8=-18.53473256 D9=-169.42758025 D10=150.0826949 D11=142.10290692 D12=-102.73874333 D13=15.75693648 D14=126.20423299 D15=-117.00055851 D16=168.99844548 D17=-140.4348838 D18=-106.59699782 D19=72.24915775 D20=-72.23806313 1\1\GINC-CX1-7-36-1\FTS\RHF\3-21G\C10H10O3\SCAN-USER-1\15-Feb-2011\0\\ # opt=(calcfc,ts,noeigen,modredundant) freq hf/3-21g geom=connectivity \\Title Card Required\\0,1\C,0.0441119696,-0.1499446937,0.1544031765\C ,-0.0786355143,0.0757729803,1.5001507497\C,2.4077121759,0.0673383073,0 .3835248642\C,1.3190335887,-0.1542883181,-0.4181599497\H,-0.7846111862 ,-0.5426088049,-0.4029833404\H,1.450783418,-0.5502266453,-1.4068598049 \C,0.9187457574,-1.8669436977,2.0850256218\H,0.0712037012,-2.413981046 6,1.7488368131\C,2.1714461232,-1.8710245111,1.5227202992\H,2.480526293 6,-2.4219908924,0.6673999225\H,3.3983956647,-0.0983427317,0.0033729154 \H,-1.021859786,-0.0833150267,1.988478956\C,2.295715533,1.0325062137,1 .5509049744\H,3.0627426388,0.8502225593,2.287537368\H,2.4938505348,2.0 182243857,1.1436681477\C,0.8737348374,1.0372487477,2.1895873714\H,0.91 38733388,0.8574054511,3.2527104963\H,0.4431925299,2.0250682964,2.06474 51387\C,1.0639505729,-1.5486791052,3.5245797415\C,3.1522156399,-1.5554 888951,2.587224582\O,2.4165294838,-1.282010817,3.7411109243\O,0.256223 9728,-1.4842459015,4.3976842642\O,4.3417461473,-1.4975234992,2.5638333 174\\Version=EM64L-G09RevB.01\State=1-A\HF=-605.6035912\RMSD=5.550e-09 \RMSF=7.950e-06\Dipole=-0.9488825,0.2796032,-2.1159672\Quadrupole=-3.1 858151,6.1244659,-2.9386508,1.721842,0.1575622,3.7691157\PG=C01 [X(C10 H10O3)]\\@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 27 minutes 55.9 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 18:43:29 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.0441119696,-0.1499446937,0.1544031765 C,0,-0.0786355143,0.0757729803,1.5001507497 C,0,2.4077121759,0.0673383073,0.3835248642 C,0,1.3190335887,-0.1542883181,-0.4181599497 H,0,-0.7846111862,-0.5426088049,-0.4029833404 H,0,1.450783418,-0.5502266453,-1.4068598049 C,0,0.9187457574,-1.8669436977,2.0850256218 H,0,0.0712037012,-2.4139810466,1.7488368131 C,0,2.1714461232,-1.8710245111,1.5227202992 H,0,2.4805262936,-2.4219908924,0.6673999225 H,0,3.3983956647,-0.0983427317,0.0033729154 H,0,-1.021859786,-0.0833150267,1.988478956 C,0,2.295715533,1.0325062137,1.5509049744 H,0,3.0627426388,0.8502225593,2.287537368 H,0,2.4938505348,2.0182243857,1.1436681477 C,0,0.8737348374,1.0372487477,2.1895873714 H,0,0.9138733388,0.8574054511,3.2527104963 H,0,0.4431925299,2.0250682964,2.0647451387 C,0,1.0639505729,-1.5486791052,3.5245797415 C,0,3.1522156399,-1.5554888951,2.587224582 O,0,2.4165294838,-1.282010817,3.7411109243 O,0,0.2562239728,-1.4842459015,4.3976842642 O,0,4.3417461473,-1.4975234992,2.5638333174 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3976 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0731 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2608 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.5066 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.074 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5188 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3701 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.2607 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.5065 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.074 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5188 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0732 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0633 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3731 calculate D2E/DX2 analytically ! ! R16 R(7,12) 2.6375 calculate D2E/DX2 analytically ! ! R17 R(7,19) 1.4814 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0633 calculate D2E/DX2 analytically ! ! R19 R(9,11) 2.6375 calculate D2E/DX2 analytically ! ! R20 R(9,20) 1.4814 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.079 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.0848 calculate D2E/DX2 analytically ! ! R23 R(13,16) 1.5588 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.079 calculate D2E/DX2 analytically ! ! R25 R(16,18) 1.0848 calculate D2E/DX2 analytically ! ! R26 R(19,21) 1.3955 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.1912 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.3955 calculate D2E/DX2 analytically ! ! R29 R(20,23) 1.1912 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.9895 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0843 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3755 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 94.1873 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 85.8972 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 120.0596 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 119.6035 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 98.6222 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 81.967 calculate D2E/DX2 analytically ! ! A10 A(8,2,16) 123.1113 calculate D2E/DX2 analytically ! ! A11 A(12,2,16) 115.9815 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 94.193 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 85.9113 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 120.061 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 119.6004 calculate D2E/DX2 analytically ! ! A16 A(9,3,13) 98.6178 calculate D2E/DX2 analytically ! ! A17 A(10,3,11) 81.9568 calculate D2E/DX2 analytically ! ! A18 A(10,3,13) 123.1068 calculate D2E/DX2 analytically ! ! A19 A(11,3,13) 115.9835 calculate D2E/DX2 analytically ! ! A20 A(1,4,3) 118.9897 calculate D2E/DX2 analytically ! ! A21 A(1,4,6) 119.3786 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 120.0814 calculate D2E/DX2 analytically ! ! A23 A(2,7,9) 107.4031 calculate D2E/DX2 analytically ! ! A24 A(2,7,19) 96.3166 calculate D2E/DX2 analytically ! ! A25 A(8,7,9) 126.5968 calculate D2E/DX2 analytically ! ! A26 A(8,7,12) 75.5147 calculate D2E/DX2 analytically ! ! A27 A(8,7,19) 119.7283 calculate D2E/DX2 analytically ! ! A28 A(9,7,12) 131.1672 calculate D2E/DX2 analytically ! ! A29 A(9,7,19) 108.0078 calculate D2E/DX2 analytically ! ! A30 A(12,7,19) 87.8455 calculate D2E/DX2 analytically ! ! A31 A(3,9,7) 107.4066 calculate D2E/DX2 analytically ! ! A32 A(3,9,20) 96.3314 calculate D2E/DX2 analytically ! ! A33 A(7,9,10) 126.5926 calculate D2E/DX2 analytically ! ! A34 A(7,9,11) 131.171 calculate D2E/DX2 analytically ! ! A35 A(7,9,20) 108.0044 calculate D2E/DX2 analytically ! ! A36 A(10,9,11) 75.5026 calculate D2E/DX2 analytically ! ! A37 A(10,9,20) 119.7308 calculate D2E/DX2 analytically ! ! A38 A(11,9,20) 87.8681 calculate D2E/DX2 analytically ! ! A39 A(3,13,14) 111.4051 calculate D2E/DX2 analytically ! ! A40 A(3,13,15) 105.9874 calculate D2E/DX2 analytically ! ! A41 A(3,13,16) 112.5883 calculate D2E/DX2 analytically ! ! A42 A(14,13,15) 106.2584 calculate D2E/DX2 analytically ! ! A43 A(14,13,16) 111.6705 calculate D2E/DX2 analytically ! ! A44 A(15,13,16) 108.5217 calculate D2E/DX2 analytically ! ! A45 A(2,16,13) 112.5873 calculate D2E/DX2 analytically ! ! A46 A(2,16,17) 111.4122 calculate D2E/DX2 analytically ! ! A47 A(2,16,18) 105.9829 calculate D2E/DX2 analytically ! ! A48 A(13,16,17) 111.6698 calculate D2E/DX2 analytically ! ! A49 A(13,16,18) 108.522 calculate D2E/DX2 analytically ! ! A50 A(17,16,18) 106.2567 calculate D2E/DX2 analytically ! ! A51 A(7,19,21) 106.668 calculate D2E/DX2 analytically ! ! A52 A(7,19,22) 131.1026 calculate D2E/DX2 analytically ! ! A53 A(21,19,22) 122.2195 calculate D2E/DX2 analytically ! ! A54 A(9,20,21) 106.6708 calculate D2E/DX2 analytically ! ! A55 A(9,20,23) 131.1006 calculate D2E/DX2 analytically ! ! A56 A(21,20,23) 122.2186 calculate D2E/DX2 analytically ! ! A57 A(19,21,20) 110.1948 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -67.4518 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -91.1626 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -169.4276 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 34.9335 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 98.2635 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 74.5527 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) -3.7122 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -159.3512 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.0018 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 165.8171 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -165.8198 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -0.0009 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,9) 57.8582 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,19) 168.9984 calculate D2E/DX2 analytically ! ! D15 D(16,2,7,9) -62.9443 calculate D2E/DX2 analytically ! ! D16 D(16,2,7,19) 48.1959 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,13) -32.8484 calculate D2E/DX2 analytically ! ! D18 D(1,2,16,17) -159.1983 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,18) 85.6443 calculate D2E/DX2 analytically ! ! D20 D(7,2,16,13) 67.0029 calculate D2E/DX2 analytically ! ! D21 D(7,2,16,17) -59.347 calculate D2E/DX2 analytically ! ! D22 D(7,2,16,18) -174.5044 calculate D2E/DX2 analytically ! ! D23 D(8,2,16,13) 72.9527 calculate D2E/DX2 analytically ! ! D24 D(8,2,16,17) -53.3972 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,18) -168.5546 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 170.5515 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 44.2015 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -70.9559 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 67.4496 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -98.2675 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,1) 91.1654 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,6) -74.5518 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) 169.4267 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,6) 3.7095 calculate D2E/DX2 analytically ! ! D35 D(13,3,4,1) -34.9333 calculate D2E/DX2 analytically ! ! D36 D(13,3,4,6) 159.3495 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,7) -57.8288 calculate D2E/DX2 analytically ! ! D38 D(4,3,9,20) -168.9718 calculate D2E/DX2 analytically ! ! D39 D(13,3,9,7) 62.971 calculate D2E/DX2 analytically ! ! D40 D(13,3,9,20) -48.172 calculate D2E/DX2 analytically ! ! D41 D(4,3,13,14) 159.2045 calculate D2E/DX2 analytically ! ! D42 D(4,3,13,15) -85.6372 calculate D2E/DX2 analytically ! ! D43 D(4,3,13,16) 32.8585 calculate D2E/DX2 analytically ! ! D44 D(9,3,13,14) 59.3499 calculate D2E/DX2 analytically ! ! D45 D(9,3,13,15) 174.5082 calculate D2E/DX2 analytically ! ! D46 D(9,3,13,16) -66.9961 calculate D2E/DX2 analytically ! ! D47 D(10,3,13,14) 53.3895 calculate D2E/DX2 analytically ! ! D48 D(10,3,13,15) 168.5479 calculate D2E/DX2 analytically ! ! D49 D(10,3,13,16) -72.9565 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -44.1944 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 70.9639 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -170.5404 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0163 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -104.1354 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,11) -0.5372 calculate D2E/DX2 analytically ! ! D56 D(2,7,9,20) 102.8933 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,3) 104.109 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,10) -0.0101 calculate D2E/DX2 analytically ! ! D59 D(8,7,9,11) 103.588 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,20) -152.9815 calculate D2E/DX2 analytically ! ! D61 D(12,7,9,3) 0.4902 calculate D2E/DX2 analytically ! ! D62 D(12,7,9,10) -103.629 calculate D2E/DX2 analytically ! ! D63 D(12,7,9,11) -0.0308 calculate D2E/DX2 analytically ! ! D64 D(12,7,9,20) 103.3997 calculate D2E/DX2 analytically ! ! D65 D(19,7,9,3) -102.9092 calculate D2E/DX2 analytically ! ! D66 D(19,7,9,10) 152.9717 calculate D2E/DX2 analytically ! ! D67 D(19,7,9,11) -103.4302 calculate D2E/DX2 analytically ! ! D68 D(19,7,9,20) 0.0004 calculate D2E/DX2 analytically ! ! D69 D(2,7,19,21) -106.597 calculate D2E/DX2 analytically ! ! D70 D(2,7,19,22) 72.2492 calculate D2E/DX2 analytically ! ! D71 D(8,7,19,21) 159.2034 calculate D2E/DX2 analytically ! ! D72 D(8,7,19,22) -21.9504 calculate D2E/DX2 analytically ! ! D73 D(9,7,19,21) 4.0374 calculate D2E/DX2 analytically ! ! D74 D(9,7,19,22) -177.1165 calculate D2E/DX2 analytically ! ! D75 D(12,7,19,21) -128.8395 calculate D2E/DX2 analytically ! ! D76 D(12,7,19,22) 50.0067 calculate D2E/DX2 analytically ! ! D77 D(3,9,20,21) 106.605 calculate D2E/DX2 analytically ! ! D78 D(3,9,20,23) -72.2381 calculate D2E/DX2 analytically ! ! D79 D(7,9,20,21) -4.0381 calculate D2E/DX2 analytically ! ! D80 D(7,9,20,23) 177.1189 calculate D2E/DX2 analytically ! ! D81 D(10,9,20,21) -159.1925 calculate D2E/DX2 analytically ! ! D82 D(10,9,20,23) 21.9644 calculate D2E/DX2 analytically ! ! D83 D(11,9,20,21) 128.8513 calculate D2E/DX2 analytically ! ! D84 D(11,9,20,23) -49.9918 calculate D2E/DX2 analytically ! ! D85 D(3,13,16,2) -0.0072 calculate D2E/DX2 analytically ! ! D86 D(3,13,16,17) 126.2042 calculate D2E/DX2 analytically ! ! D87 D(3,13,16,18) -117.0006 calculate D2E/DX2 analytically ! ! D88 D(14,13,16,2) -126.2105 calculate D2E/DX2 analytically ! ! D89 D(14,13,16,17) 0.001 calculate D2E/DX2 analytically ! ! D90 D(14,13,16,18) 116.7962 calculate D2E/DX2 analytically ! ! D91 D(15,13,16,2) 116.9921 calculate D2E/DX2 analytically ! ! D92 D(15,13,16,17) -116.7965 calculate D2E/DX2 analytically ! ! D93 D(15,13,16,18) -0.0013 calculate D2E/DX2 analytically ! ! D94 D(7,19,21,20) -6.7207 calculate D2E/DX2 analytically ! ! D95 D(22,19,21,20) 174.307 calculate D2E/DX2 analytically ! ! D96 D(9,20,21,19) 6.7212 calculate D2E/DX2 analytically ! ! D97 D(23,20,21,19) -174.3093 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044112 -0.149945 0.154403 2 6 0 -0.078636 0.075773 1.500151 3 6 0 2.407712 0.067338 0.383525 4 6 0 1.319034 -0.154288 -0.418160 5 1 0 -0.784611 -0.542609 -0.402983 6 1 0 1.450783 -0.550227 -1.406860 7 6 0 0.918746 -1.866944 2.085026 8 1 0 0.071204 -2.413981 1.748837 9 6 0 2.171446 -1.871025 1.522720 10 1 0 2.480526 -2.421991 0.667400 11 1 0 3.398396 -0.098343 0.003373 12 1 0 -1.021860 -0.083315 1.988479 13 6 0 2.295716 1.032506 1.550905 14 1 0 3.062743 0.850223 2.287537 15 1 0 2.493851 2.018224 1.143668 16 6 0 0.873735 1.037249 2.189587 17 1 0 0.913873 0.857405 3.252710 18 1 0 0.443193 2.025068 2.064745 19 6 0 1.063951 -1.548679 3.524580 20 6 0 3.152216 -1.555489 2.587225 21 8 0 2.416529 -1.282011 3.741111 22 8 0 0.256224 -1.484246 4.397684 23 8 0 4.341746 -1.497523 2.563833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370055 0.000000 3 C 2.384599 2.725592 0.000000 4 C 1.397595 2.384601 1.370050 0.000000 5 H 1.073148 2.121961 3.343884 2.139239 0.000000 6 H 2.139274 3.343906 2.121928 1.073151 2.450472 7 C 2.727705 2.260751 2.975495 3.059307 3.293247 8 H 2.769262 2.506626 3.671552 3.370336 2.977379 9 C 3.059405 2.975466 2.260716 2.727784 3.769787 10 H 3.370679 3.671731 2.506521 2.769473 3.916493 11 H 3.358079 3.789513 1.073974 2.122396 4.226115 12 H 2.122397 1.073986 3.789530 3.358084 2.446698 13 C 2.901401 2.560363 1.518838 2.497920 3.973296 14 H 3.829194 3.329866 2.160379 3.371997 4.897041 15 H 3.417722 3.243128 2.095518 2.922210 4.438278 16 C 2.497935 1.518805 2.560405 2.901448 3.459405 17 H 3.372054 2.160437 3.329863 3.829226 4.267199 18 H 2.922217 2.095429 3.243231 3.417822 3.766982 19 C 3.788749 2.835958 3.779343 4.189820 4.455907 20 C 4.189807 3.779040 2.836220 3.788965 5.046372 21 O 4.446843 3.618194 3.618592 4.446998 5.288434 22 O 4.453177 3.307792 4.811423 5.107906 5.001643 23 O 5.107933 4.811076 3.308024 4.453466 5.999450 6 7 8 9 10 6 H 0.000000 7 C 3.769625 0.000000 8 H 3.916024 1.063297 0.000000 9 C 3.293372 1.373121 2.181043 0.000000 10 H 2.977654 2.181032 2.640910 1.063328 0.000000 11 H 2.446661 3.689159 4.413506 2.637465 2.585103 12 H 4.226144 2.637537 2.585386 3.689179 4.413770 13 C 3.459382 3.253942 4.106812 2.906326 3.570474 14 H 4.267112 3.467092 4.460328 2.963873 3.697459 15 H 3.766978 4.296701 5.087228 3.920954 4.465705 16 C 3.973348 2.906423 3.570617 3.253739 4.106723 17 H 4.897070 2.964050 3.697796 3.466798 4.460120 18 H 4.438403 3.921010 4.465796 4.296532 5.087203 19 C 5.046349 1.481450 2.210782 2.310388 3.306484 20 C 4.456247 2.310324 3.306439 1.481432 2.210819 21 O 5.288646 2.308272 3.278882 2.308302 3.278925 22 O 5.999341 2.435936 2.813367 3.476074 4.443187 23 O 5.002144 3.476012 4.443157 2.435903 2.813403 11 12 13 14 15 11 H 0.000000 12 H 4.845568 0.000000 13 C 2.211239 3.527440 0.000000 14 H 2.495966 4.200584 1.078974 0.000000 15 H 2.568722 4.182152 1.084776 1.730983 0.000000 16 C 3.527466 2.211196 1.558835 2.199165 2.163570 17 H 4.200536 2.496057 2.199157 2.355685 2.879564 18 H 4.182267 2.568555 2.163574 2.879573 2.248028 19 C 4.466767 2.976156 3.474932 3.358597 4.520637 20 C 2.976604 4.466397 2.916380 2.425957 3.910080 21 O 4.041759 4.041177 3.188822 2.660242 4.200505 22 O 5.577091 3.066003 4.312507 4.216516 5.278531 23 O 3.066525 5.576673 3.407831 2.687769 4.218065 16 17 18 19 20 16 C 0.000000 17 H 1.078974 0.000000 18 H 1.084776 1.730965 0.000000 19 C 2.916404 2.426042 3.910004 0.000000 20 C 3.474461 3.357843 4.520197 2.289002 0.000000 21 O 3.188480 2.659626 4.200123 1.395517 1.395521 22 O 3.408071 2.688271 4.218157 1.191170 3.416081 23 O 4.311871 4.215514 5.277922 3.416079 1.191172 21 22 23 21 O 0.000000 22 O 2.266916 0.000000 23 O 2.266911 4.478245 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.297612 -0.699271 -0.654375 2 6 0 -1.372235 -1.362904 0.107413 3 6 0 -1.372826 1.362688 0.106815 4 6 0 -2.297900 0.698324 -0.654695 5 1 0 -2.851891 -1.225971 -1.407375 6 1 0 -2.852369 1.224501 -1.407924 7 6 0 0.386055 -0.686563 -1.142377 8 1 0 0.076326 -1.320529 -1.937837 9 6 0 0.385905 0.686558 -1.142406 10 1 0 0.076152 1.320381 -1.938013 11 1 0 -1.243235 2.422669 -0.007486 12 1 0 -1.242234 -2.422898 -0.006412 13 6 0 -0.941592 0.779667 1.441353 14 1 0 0.010297 1.178422 1.756133 15 1 0 -1.670255 1.124199 2.167362 16 6 0 -0.941161 -0.779168 1.441653 17 1 0 0.010947 -1.177263 1.756605 18 1 0 -1.669616 -1.123828 2.167809 19 6 0 1.437974 -1.144414 -0.205077 20 6 0 1.437738 1.144588 -0.205125 21 8 0 1.967230 0.000152 0.392689 22 8 0 1.817236 -2.238993 0.072310 23 8 0 1.816761 2.239252 0.072260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022514 0.9008995 0.6866014 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2885373870 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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=46074651. SCF Done: E(RHF) = -605.603591245 A.U. after 1 cycles Convg = 0.1407D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45485437. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.79D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.50D-05 9.83D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.52D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.62D-09 1.69D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.65D-10 2.78D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.27D-11 6.50D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.73D-13 2.61D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.31D-14 5.29D-08. Inverted reduced A of dimension 40 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.18D-01 1.00D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-02 3.48D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-04 1.79D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-06 1.76D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.09D-08 1.18D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.37D-11 8.66D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.47D-13 6.36D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.54D-15 4.49D-09. Inverted reduced A of dimension 473 with in-core refinement. Isotropic polarizability for W= 0.000000 96.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52372 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50656 -1.44277 Alpha occ. eigenvalues -- -1.39049 -1.17840 -1.11761 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94134 -0.87697 -0.84842 -0.83771 -0.79471 Alpha occ. eigenvalues -- -0.73201 -0.70683 -0.69604 -0.69208 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61805 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51825 -0.51784 Alpha occ. eigenvalues -- -0.49786 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35525 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09589 0.21746 0.22485 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28344 0.28733 0.30202 0.30688 Alpha virt. eigenvalues -- 0.33303 0.33926 0.35536 0.36077 0.38315 Alpha virt. eigenvalues -- 0.38937 0.40577 0.41114 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47682 0.49054 0.56540 0.57761 0.64787 Alpha virt. eigenvalues -- 0.67555 0.68332 0.72613 0.83610 0.88139 Alpha virt. eigenvalues -- 0.89026 0.90479 0.93510 0.94384 0.98048 Alpha virt. eigenvalues -- 0.98420 1.00143 1.01705 1.03182 1.03627 Alpha virt. eigenvalues -- 1.07182 1.07854 1.07983 1.10520 1.11756 Alpha virt. eigenvalues -- 1.13161 1.16325 1.18562 1.21673 1.23285 Alpha virt. eigenvalues -- 1.26238 1.26630 1.29433 1.29752 1.30149 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34171 1.35384 1.38443 Alpha virt. eigenvalues -- 1.40046 1.42168 1.43182 1.50876 1.54296 Alpha virt. eigenvalues -- 1.60816 1.64327 1.70222 1.76961 1.77250 Alpha virt. eigenvalues -- 1.82424 1.88870 1.90564 1.93180 1.93625 Alpha virt. eigenvalues -- 1.96261 1.96586 2.00681 2.02864 2.09143 Alpha virt. eigenvalues -- 2.14252 2.16490 2.32312 2.43096 2.51573 Alpha virt. eigenvalues -- 2.63997 3.29740 3.57298 3.74200 3.96337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267090 0.441552 -0.103382 0.421987 0.404822 -0.034946 2 C 0.441552 5.466221 -0.041944 -0.103385 -0.036911 0.002528 3 C -0.103382 -0.041944 5.466187 0.441538 0.002528 -0.036916 4 C 0.421987 -0.103385 0.441538 5.267124 -0.034951 0.404822 5 H 0.404822 -0.036911 0.002528 -0.034951 0.422450 -0.001636 6 H -0.034946 0.002528 -0.036916 0.404822 -0.001636 0.422456 7 C -0.026786 0.046107 -0.019627 -0.030595 0.000893 -0.000005 8 H -0.005090 -0.009589 0.000603 -0.000015 0.000138 0.000000 9 C -0.030588 -0.019626 0.046093 -0.026783 -0.000005 0.000893 10 H -0.000014 0.000603 -0.009593 -0.005091 0.000000 0.000138 11 H 0.003161 0.000028 0.397122 -0.036367 -0.000032 -0.002020 12 H -0.036364 0.397111 0.000028 0.003161 -0.002020 -0.000032 13 C 0.009933 -0.063638 0.263976 -0.105613 -0.000001 0.001921 14 H -0.000265 0.002906 -0.042831 0.003846 0.000001 -0.000026 15 H 0.000167 0.003719 -0.053577 -0.001971 -0.000006 -0.000026 16 C -0.105606 0.263951 -0.063628 0.009933 0.001921 -0.000001 17 H 0.003844 -0.042820 0.002905 -0.000265 -0.000026 0.000001 18 H -0.001971 -0.053587 0.003718 0.000167 -0.000026 -0.000006 19 C 0.000026 -0.005695 0.001198 0.000285 -0.000020 0.000002 20 C 0.000285 0.001198 -0.005680 0.000027 0.000002 -0.000020 21 O -0.000014 -0.000443 -0.000441 -0.000014 0.000000 0.000000 22 O 0.000031 -0.000239 0.000001 0.000002 0.000000 0.000000 23 O 0.000002 0.000001 -0.000237 0.000031 0.000000 0.000000 7 8 9 10 11 12 1 C -0.026786 -0.005090 -0.030588 -0.000014 0.003161 -0.036364 2 C 0.046107 -0.009589 -0.019626 0.000603 0.000028 0.397111 3 C -0.019627 0.000603 0.046093 -0.009593 0.397122 0.000028 4 C -0.030595 -0.000015 -0.026783 -0.005091 -0.036367 0.003161 5 H 0.000893 0.000138 -0.000005 0.000000 -0.000032 -0.002020 6 H -0.000005 0.000000 0.000893 0.000138 -0.002020 -0.000032 7 C 5.966704 0.395170 0.187429 -0.024591 0.000445 -0.009917 8 H 0.395170 0.378454 -0.024583 -0.000122 -0.000007 0.000216 9 C 0.187429 -0.024583 5.966697 0.395175 -0.009916 0.000445 10 H -0.024591 -0.000122 0.395175 0.378463 0.000215 -0.000007 11 H 0.000445 -0.000007 -0.009916 0.000215 0.415097 0.000001 12 H -0.009917 0.000216 0.000445 -0.000007 0.000001 0.415094 13 C -0.002605 0.000012 -0.015575 0.000205 -0.033032 0.002203 14 H 0.000571 -0.000008 -0.004773 0.000034 -0.000602 -0.000038 15 H -0.000019 0.000001 0.001202 0.000001 -0.000869 -0.000021 16 C -0.015572 0.000205 -0.002609 0.000012 0.002203 -0.033037 17 H -0.004770 0.000034 0.000572 -0.000008 -0.000038 -0.000601 18 H 0.001202 0.000001 -0.000019 0.000001 -0.000021 -0.000870 19 C 0.145225 -0.025842 -0.075614 0.002258 -0.000021 0.000762 20 C -0.075633 0.002258 0.145221 -0.025841 0.000761 -0.000021 21 O -0.104345 0.001394 -0.104359 0.001394 0.000022 0.000022 22 O -0.082095 -0.000911 0.003662 -0.000003 0.000000 0.001409 23 O 0.003662 -0.000003 -0.082099 -0.000912 0.001406 0.000000 13 14 15 16 17 18 1 C 0.009933 -0.000265 0.000167 -0.105606 0.003844 -0.001971 2 C -0.063638 0.002906 0.003719 0.263951 -0.042820 -0.053587 3 C 0.263976 -0.042831 -0.053577 -0.063628 0.002905 0.003718 4 C -0.105613 0.003846 -0.001971 0.009933 -0.000265 0.000167 5 H -0.000001 0.000001 -0.000006 0.001921 -0.000026 -0.000026 6 H 0.001921 -0.000026 -0.000026 -0.000001 0.000001 -0.000006 7 C -0.002605 0.000571 -0.000019 -0.015572 -0.004770 0.001202 8 H 0.000012 -0.000008 0.000001 0.000205 0.000034 0.000001 9 C -0.015575 -0.004773 0.001202 -0.002609 0.000572 -0.000019 10 H 0.000205 0.000034 0.000001 0.000012 -0.000008 0.000001 11 H -0.033032 -0.000602 -0.000869 0.002203 -0.000038 -0.000021 12 H 0.002203 -0.000038 -0.000021 -0.033037 -0.000601 -0.000870 13 C 5.494898 0.380058 0.396845 0.219267 -0.032874 -0.043400 14 H 0.380058 0.457511 -0.025159 -0.032874 -0.004041 0.001858 15 H 0.396845 -0.025159 0.472116 -0.043403 0.001859 -0.006038 16 C 0.219267 -0.032874 -0.043403 5.494933 0.380065 0.396838 17 H -0.032874 -0.004041 0.001859 0.380065 0.457487 -0.025158 18 H -0.043400 0.001858 -0.006038 0.396838 -0.025158 0.472124 19 C 0.002129 -0.000184 0.000004 -0.018060 0.002826 0.000034 20 C -0.018068 0.002834 0.000034 0.002128 -0.000185 0.000004 21 O 0.000844 0.000584 0.000026 0.000845 0.000593 0.000026 22 O 0.000035 -0.000009 0.000000 -0.002743 0.003001 -0.000020 23 O -0.002747 0.003012 -0.000020 0.000035 -0.000009 0.000000 19 20 21 22 23 1 C 0.000026 0.000285 -0.000014 0.000031 0.000002 2 C -0.005695 0.001198 -0.000443 -0.000239 0.000001 3 C 0.001198 -0.005680 -0.000441 0.000001 -0.000237 4 C 0.000285 0.000027 -0.000014 0.000002 0.000031 5 H -0.000020 0.000002 0.000000 0.000000 0.000000 6 H 0.000002 -0.000020 0.000000 0.000000 0.000000 7 C 0.145225 -0.075633 -0.104345 -0.082095 0.003662 8 H -0.025842 0.002258 0.001394 -0.000911 -0.000003 9 C -0.075614 0.145221 -0.104359 0.003662 -0.082099 10 H 0.002258 -0.025841 0.001394 -0.000003 -0.000912 11 H -0.000021 0.000761 0.000022 0.000000 0.001406 12 H 0.000762 -0.000021 0.000022 0.001409 0.000000 13 C 0.002129 -0.018068 0.000844 0.000035 -0.002747 14 H -0.000184 0.002834 0.000584 -0.000009 0.003012 15 H 0.000004 0.000034 0.000026 0.000000 -0.000020 16 C -0.018060 0.002128 0.000845 -0.002743 0.000035 17 H 0.002826 -0.000185 0.000593 0.003001 -0.000009 18 H 0.000034 0.000004 0.000026 -0.000020 0.000000 19 C 4.406656 -0.082165 0.185067 0.565251 -0.001272 20 C -0.082165 4.406656 0.185108 -0.001273 0.565228 21 O 0.185067 0.185108 8.640003 -0.045013 -0.045014 22 O 0.565251 -0.001273 -0.045013 8.142141 -0.000001 23 O -0.001272 0.565228 -0.045014 -0.000001 8.142164 Mulliken atomic charges: 1 1 C -0.207874 2 C -0.248045 3 C -0.248040 4 C -0.207871 5 H 0.242878 6 H 0.242873 7 C -0.350845 8 H 0.287683 9 C -0.350840 10 H 0.287681 11 H 0.262463 12 H 0.262475 13 C -0.454774 14 H 0.257596 15 H 0.255135 16 C -0.454804 17 H 0.257610 18 H 0.255144 19 C 0.897153 20 C 0.897142 21 O -0.716286 22 O -0.583225 23 O -0.583227 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035004 2 C 0.014430 3 C 0.014422 4 C 0.035001 7 C -0.063163 9 C -0.063159 13 C 0.057957 16 C 0.057949 19 C 0.897153 20 C 0.897142 21 O -0.716286 22 O -0.583225 23 O -0.583227 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.094220 2 C -0.059677 3 C -0.059661 4 C -0.094300 5 H 0.058615 6 H 0.058610 7 C -0.090233 8 H 0.039255 9 C -0.090234 10 H 0.039251 11 H 0.038222 12 H 0.038228 13 C 0.049077 14 H 0.028690 15 H 0.008260 16 C 0.049035 17 H 0.028708 18 H 0.008269 19 C 1.222264 20 C 1.222239 21 O -0.869329 22 O -0.765537 23 O -0.765533 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035605 2 C -0.021449 3 C -0.021439 4 C -0.035690 5 H 0.000000 6 H 0.000000 7 C -0.050977 8 H 0.000000 9 C -0.050982 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.086027 14 H 0.000000 15 H 0.000000 16 C 0.086012 17 H 0.000000 18 H 0.000000 19 C 1.222264 20 C 1.222239 21 O -0.869329 22 O -0.765537 23 O -0.765533 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1847.4763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5113 Y= -0.0006 Z= -2.2076 Tot= 5.9370 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0087 YY= -84.6390 ZZ= -70.1061 XY= 0.0002 XZ= -2.0901 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7574 YY= -4.3877 ZZ= 10.1452 XY= 0.0002 XZ= -2.0901 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5749 YYY= -0.0080 ZZZ= 1.6703 XYY= -30.7237 XXY= 0.0063 XXZ= -14.3762 XZZ= -0.5406 YZZ= 0.0003 YYZ= -5.9679 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5752 YYYY= -857.6244 ZZZZ= -408.7538 XXXY= 0.0122 XXXZ= 12.8941 YYYX= -0.0042 YYYZ= -0.0017 ZZZX= 7.5777 ZZZY= -0.0032 XXYY= -375.4242 XXZZ= -245.9229 YYZZ= -186.0774 XXYZ= 0.0051 YYXZ= 0.9440 ZZXY= -0.0012 N-N= 8.242885373870D+02 E-N=-3.065698091994D+03 KE= 6.044419662971D+02 Exact polarizability: 102.631 -0.002 111.380 5.201 -0.002 74.908 Approx polarizability: 99.857 -0.002 122.584 7.897 -0.004 70.677 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -647.4813 -0.0006 -0.0005 0.0005 0.3941 1.0528 Low frequencies --- 1.9102 42.4296 131.4287 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -647.4813 42.4296 131.4287 Red. masses -- 7.8761 4.4549 6.9185 Frc consts -- 1.9454 0.0047 0.0704 IR Inten -- 67.5338 0.5153 0.0050 Raman Activ -- 122.9985 0.4900 3.1645 Depolar (P) -- 0.5616 0.7500 0.7500 Depolar (U) -- 0.7193 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 -0.04 0.05 -0.09 0.07 -0.10 0.14 0.04 2 6 0.33 0.09 -0.17 0.11 0.04 0.11 -0.19 0.04 0.06 3 6 0.33 -0.09 -0.17 -0.11 0.04 -0.11 0.19 0.04 -0.06 4 6 -0.04 -0.10 -0.04 -0.05 -0.09 -0.07 0.10 0.14 -0.04 5 1 -0.21 0.00 0.15 0.07 -0.19 0.12 -0.18 0.18 0.07 6 1 -0.21 0.00 0.15 -0.07 -0.19 -0.12 0.18 0.18 -0.07 7 6 -0.29 -0.11 0.23 -0.02 0.02 -0.03 0.02 -0.15 0.04 8 1 0.21 0.04 -0.10 -0.05 0.07 -0.04 0.00 -0.20 0.08 9 6 -0.29 0.11 0.23 0.02 0.02 0.03 -0.02 -0.15 -0.04 10 1 0.21 -0.04 -0.10 0.05 0.07 0.04 0.00 -0.20 -0.08 11 1 0.13 -0.06 -0.07 -0.17 0.04 -0.20 0.35 0.02 -0.09 12 1 0.13 0.06 -0.07 0.17 0.04 0.20 -0.35 0.02 0.09 13 6 0.01 0.00 0.00 -0.11 0.19 -0.05 0.04 0.03 -0.01 14 1 -0.02 -0.01 0.10 -0.18 0.34 -0.02 0.03 -0.01 0.07 15 1 -0.10 0.03 -0.13 -0.19 0.14 -0.11 -0.01 0.08 -0.09 16 6 0.01 0.00 0.00 0.11 0.19 0.05 -0.04 0.03 0.01 17 1 -0.02 0.01 0.10 0.18 0.35 0.02 -0.03 -0.01 -0.07 18 1 -0.10 -0.03 -0.13 0.19 0.14 0.11 0.01 0.08 0.09 19 6 -0.03 -0.01 0.00 0.00 -0.05 -0.08 0.11 -0.06 -0.02 20 6 -0.03 0.01 0.00 0.00 -0.05 0.08 -0.11 -0.06 0.02 21 8 -0.01 0.00 -0.03 0.00 -0.09 0.00 0.00 0.00 0.00 22 8 0.02 0.00 0.00 0.01 -0.07 -0.18 0.32 -0.01 -0.11 23 8 0.02 0.00 0.00 -0.01 -0.07 0.18 -0.32 -0.01 0.11 4 5 6 A A A Frequencies -- 155.0439 192.6318 230.1261 Red. masses -- 8.9840 13.6504 5.5489 Frc consts -- 0.1272 0.2984 0.1731 IR Inten -- 6.3335 0.2316 0.8698 Raman Activ -- 1.5744 0.1583 2.2001 Depolar (P) -- 0.4317 0.7497 0.7500 Depolar (U) -- 0.6031 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.05 0.07 0.00 0.03 -0.10 -0.10 0.09 2 6 0.18 0.00 -0.02 0.08 0.00 0.01 -0.23 -0.13 0.19 3 6 0.18 0.00 -0.02 0.08 0.00 0.01 0.23 -0.13 -0.19 4 6 0.12 0.00 0.05 0.07 0.00 0.03 0.10 -0.10 -0.09 5 1 0.07 0.00 0.08 0.05 0.00 0.04 -0.16 -0.12 0.15 6 1 0.07 0.00 0.08 0.05 0.00 0.04 0.16 -0.12 -0.15 7 6 0.05 0.00 -0.19 0.02 0.00 -0.10 0.04 0.12 -0.06 8 1 0.05 -0.02 -0.17 0.09 0.00 -0.13 -0.08 0.15 -0.02 9 6 0.05 0.00 -0.19 0.02 0.00 -0.10 -0.04 0.12 0.06 10 1 0.05 0.02 -0.17 0.09 0.00 -0.13 0.08 0.15 0.02 11 1 0.20 -0.01 -0.04 0.08 0.00 0.00 0.25 -0.14 -0.22 12 1 0.20 0.01 -0.04 0.08 0.00 0.00 -0.25 -0.14 0.22 13 6 0.23 0.00 -0.03 0.12 0.00 0.00 0.08 -0.05 -0.09 14 1 0.22 0.02 -0.04 0.12 -0.02 0.01 0.09 -0.13 -0.04 15 1 0.24 -0.01 -0.02 0.12 0.00 0.00 0.05 0.10 -0.20 16 6 0.23 0.00 -0.03 0.12 0.00 0.00 -0.08 -0.05 0.09 17 1 0.22 -0.02 -0.04 0.12 0.02 0.01 -0.09 -0.13 0.04 18 1 0.24 0.01 -0.02 0.12 0.00 0.00 -0.05 0.10 0.20 19 6 -0.12 -0.01 -0.03 -0.13 0.01 0.04 -0.04 0.07 -0.06 20 6 -0.12 0.01 -0.03 -0.13 -0.01 0.04 0.04 0.07 0.06 21 8 -0.11 0.00 -0.04 -0.60 0.00 0.50 0.00 0.05 0.00 22 8 -0.33 -0.02 0.19 0.15 0.04 -0.23 -0.10 0.05 -0.06 23 8 -0.33 0.02 0.19 0.15 -0.04 -0.23 0.10 0.05 0.06 7 8 9 A A A Frequencies -- 263.2631 265.2006 403.2790 Red. masses -- 1.9061 3.7392 3.4713 Frc consts -- 0.0778 0.1549 0.3326 IR Inten -- 0.0142 3.6761 5.7788 Raman Activ -- 0.7888 4.9272 12.2029 Depolar (P) -- 0.7500 0.7459 0.4464 Depolar (U) -- 0.8571 0.8545 0.6173 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.04 0.21 0.00 -0.08 -0.08 0.00 0.13 2 6 0.04 0.00 0.00 0.07 0.00 0.09 0.10 0.02 -0.04 3 6 -0.04 0.00 0.01 0.07 0.00 0.09 0.10 -0.02 -0.04 4 6 -0.05 -0.04 0.04 0.21 0.00 -0.08 -0.08 0.00 0.13 5 1 0.11 -0.04 -0.09 0.39 0.00 -0.21 -0.21 0.01 0.22 6 1 -0.11 -0.04 0.08 0.39 0.00 -0.21 -0.21 -0.01 0.22 7 6 -0.02 0.00 0.02 -0.03 0.00 -0.02 0.09 -0.01 -0.15 8 1 0.00 0.00 0.01 -0.05 0.00 0.00 0.10 0.00 -0.17 9 6 0.02 0.00 -0.02 -0.03 0.00 -0.02 0.09 0.01 -0.15 10 1 0.00 0.00 -0.01 -0.05 0.00 0.00 0.10 0.00 -0.17 11 1 -0.10 0.01 -0.01 0.10 -0.01 0.11 0.16 -0.03 -0.08 12 1 0.10 0.01 0.01 0.10 0.01 0.11 0.16 0.03 -0.08 13 6 0.16 0.03 -0.05 -0.14 0.00 0.16 -0.15 0.01 0.05 14 1 0.30 -0.13 -0.29 -0.16 -0.01 0.28 -0.20 0.00 0.25 15 1 0.41 0.23 0.11 -0.24 0.02 0.05 -0.32 0.01 -0.13 16 6 -0.16 0.03 0.05 -0.14 0.00 0.16 -0.15 -0.01 0.05 17 1 -0.30 -0.13 0.29 -0.16 0.01 0.27 -0.20 0.00 0.25 18 1 -0.41 0.23 -0.11 -0.24 -0.02 0.05 -0.32 -0.01 -0.13 19 6 0.00 0.00 0.01 -0.03 0.00 -0.05 0.03 0.00 -0.06 20 6 0.00 0.00 -0.01 -0.03 0.00 -0.05 0.03 0.00 -0.06 21 8 0.00 -0.01 0.00 -0.01 0.00 -0.05 -0.05 0.00 -0.04 22 8 0.03 0.00 -0.05 -0.05 -0.02 -0.07 0.06 0.04 0.07 23 8 -0.03 0.00 0.05 -0.05 0.02 -0.07 0.06 -0.04 0.07 10 11 12 A A A Frequencies -- 436.1836 483.7809 588.0751 Red. masses -- 8.3160 6.0036 4.1032 Frc consts -- 0.9322 0.8279 0.8361 IR Inten -- 11.0864 0.3517 0.2496 Raman Activ -- 1.5553 10.4197 5.7875 Depolar (P) -- 0.7478 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.10 -0.02 0.02 0.08 0.20 0.14 0.00 2 6 0.07 0.00 -0.06 0.05 0.00 0.02 0.02 0.03 0.15 3 6 0.07 0.00 -0.06 -0.05 0.00 -0.02 -0.02 0.03 -0.15 4 6 -0.07 0.01 0.10 0.02 0.02 -0.08 -0.20 0.14 0.00 5 1 -0.20 0.01 0.18 -0.05 -0.03 0.13 0.47 0.06 -0.14 6 1 -0.20 -0.01 0.18 0.05 -0.03 -0.13 -0.47 0.06 0.14 7 6 0.18 0.03 0.07 -0.24 -0.04 0.27 0.02 0.03 -0.02 8 1 0.23 -0.01 0.08 -0.21 -0.19 0.38 -0.04 0.06 -0.02 9 6 0.18 -0.03 0.07 0.24 -0.04 -0.27 -0.02 0.03 0.02 10 1 0.23 0.01 0.07 0.21 -0.19 -0.38 0.04 0.06 0.02 11 1 0.15 -0.02 -0.12 0.03 -0.01 0.03 0.03 0.05 0.07 12 1 0.15 0.02 -0.12 -0.03 -0.01 -0.03 -0.03 0.05 -0.07 13 6 -0.07 0.01 -0.02 -0.03 -0.11 -0.04 -0.03 -0.15 -0.16 14 1 -0.11 0.00 0.11 -0.06 -0.06 -0.03 -0.08 -0.09 -0.11 15 1 -0.17 -0.01 -0.12 -0.06 -0.12 -0.06 -0.09 -0.09 -0.25 16 6 -0.07 -0.01 -0.02 0.03 -0.11 0.04 0.03 -0.15 0.16 17 1 -0.11 0.00 0.11 0.06 -0.06 0.03 0.08 -0.09 0.11 18 1 -0.17 0.01 -0.12 0.06 -0.12 0.06 0.09 -0.09 0.25 19 6 0.07 -0.01 0.08 -0.13 0.07 0.14 0.02 -0.02 -0.01 20 6 0.07 0.01 0.08 0.13 0.07 -0.14 -0.02 -0.02 0.01 21 8 0.19 0.00 0.22 0.00 0.06 0.00 0.00 -0.03 0.00 22 8 -0.22 -0.20 -0.24 -0.03 0.04 -0.14 0.02 -0.02 0.03 23 8 -0.22 0.20 -0.24 0.03 0.04 0.14 -0.02 -0.02 -0.03 13 14 15 A A A Frequencies -- 619.4101 635.2685 648.8604 Red. masses -- 3.0793 5.8160 4.5372 Frc consts -- 0.6961 1.3829 1.1255 IR Inten -- 0.5129 0.0776 11.1489 Raman Activ -- 3.9477 16.4178 1.2354 Depolar (P) -- 0.7500 0.2756 0.7500 Depolar (U) -- 0.8571 0.4321 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.04 0.18 -0.15 0.03 -0.18 -0.03 0.06 0.12 2 6 0.12 0.04 -0.02 -0.03 0.30 0.02 0.08 0.04 0.00 3 6 -0.12 0.04 0.02 -0.03 -0.30 0.02 -0.08 0.04 0.00 4 6 0.09 0.04 -0.18 -0.15 -0.03 -0.18 0.03 0.06 -0.12 5 1 -0.28 -0.06 0.39 -0.08 -0.20 -0.06 -0.13 -0.01 0.25 6 1 0.28 -0.06 -0.39 -0.08 0.20 -0.06 0.13 -0.01 -0.25 7 6 -0.05 0.07 -0.05 0.06 -0.02 -0.05 0.20 -0.12 0.01 8 1 -0.11 0.19 -0.13 0.12 0.00 -0.10 0.36 -0.28 0.08 9 6 0.05 0.07 0.05 0.06 0.02 -0.05 -0.20 -0.12 -0.01 10 1 0.11 0.19 0.13 0.12 0.00 -0.10 -0.36 -0.28 -0.08 11 1 -0.02 0.03 0.05 -0.10 -0.28 0.14 0.02 0.03 0.03 12 1 0.02 0.03 -0.05 -0.10 0.28 0.14 -0.02 0.03 -0.03 13 6 0.00 -0.07 -0.04 0.07 -0.06 0.20 -0.01 -0.05 -0.03 14 1 0.07 -0.10 -0.22 0.11 0.02 -0.05 0.04 -0.07 -0.16 15 1 0.18 -0.04 0.12 0.16 0.12 0.22 0.12 -0.02 0.08 16 6 0.00 -0.07 0.04 0.07 0.06 0.20 0.01 -0.05 0.03 17 1 -0.07 -0.10 0.22 0.11 -0.02 -0.05 -0.04 -0.07 0.16 18 1 -0.18 -0.04 -0.12 0.16 -0.12 0.22 -0.12 -0.02 -0.08 19 6 -0.01 -0.05 -0.06 0.06 -0.05 -0.05 0.15 0.09 0.05 20 6 0.01 -0.05 0.06 0.06 0.05 -0.05 -0.15 0.09 -0.05 21 8 0.00 -0.06 0.00 -0.03 0.00 0.03 0.00 0.10 0.00 22 8 0.06 0.01 0.07 -0.01 -0.07 0.01 -0.12 -0.05 -0.09 23 8 -0.06 0.01 -0.07 -0.01 0.07 0.01 0.12 -0.05 0.09 16 17 18 A A A Frequencies -- 685.7689 791.5318 810.4061 Red. masses -- 10.5919 8.3403 3.4251 Frc consts -- 2.9348 3.0787 1.3253 IR Inten -- 1.7430 20.7642 3.5203 Raman Activ -- 10.3091 0.4403 5.9713 Depolar (P) -- 0.1274 0.7500 0.3475 Depolar (U) -- 0.2260 0.8571 0.5158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 -0.04 -0.03 -0.01 0.05 0.02 -0.03 2 6 0.02 0.11 -0.01 -0.04 0.00 0.00 -0.01 -0.06 0.02 3 6 0.02 -0.11 -0.01 0.04 0.00 0.00 -0.01 0.06 0.02 4 6 -0.05 0.00 -0.03 0.04 -0.03 0.01 0.05 -0.02 -0.03 5 1 0.03 -0.06 -0.04 -0.07 -0.01 -0.01 -0.30 0.00 0.25 6 1 0.03 0.06 -0.04 0.06 -0.01 0.01 -0.30 0.00 0.25 7 6 0.00 0.05 -0.05 0.12 0.35 0.15 -0.04 -0.03 0.02 8 1 0.20 -0.21 0.08 0.03 0.30 0.24 -0.06 -0.03 0.03 9 6 0.00 -0.05 -0.05 -0.12 0.35 -0.15 -0.04 0.03 0.02 10 1 0.20 0.21 0.08 -0.03 0.30 -0.24 -0.06 0.03 0.03 11 1 0.13 -0.13 -0.05 -0.11 0.03 0.06 -0.37 0.14 0.25 12 1 0.13 0.13 -0.05 0.11 0.03 -0.06 -0.37 -0.14 0.25 13 6 0.02 -0.02 0.05 0.01 0.00 0.01 -0.03 -0.01 0.00 14 1 0.00 0.06 0.04 -0.01 0.01 0.09 0.02 -0.09 -0.07 15 1 -0.01 0.01 0.01 -0.07 -0.01 -0.05 0.04 0.05 0.04 16 6 0.02 0.02 0.05 -0.01 0.00 -0.01 -0.03 0.01 0.00 17 1 0.00 -0.06 0.04 0.01 0.01 -0.09 0.02 0.09 -0.07 18 1 -0.01 -0.01 0.01 0.07 -0.01 0.05 0.04 -0.05 0.04 19 6 -0.03 0.36 0.06 0.13 -0.04 0.28 0.20 0.05 -0.19 20 6 -0.03 -0.36 0.06 -0.13 -0.04 -0.28 0.20 -0.05 -0.19 21 8 0.21 0.00 0.13 0.00 -0.03 0.00 -0.04 0.00 0.13 22 8 -0.10 0.39 -0.09 0.08 -0.21 0.01 -0.06 0.02 0.04 23 8 -0.10 -0.39 -0.09 -0.08 -0.21 -0.01 -0.06 -0.02 0.04 19 20 21 A A A Frequencies -- 819.3793 847.7722 861.3050 Red. masses -- 1.4500 6.5408 3.5391 Frc consts -- 0.5736 2.7697 1.5469 IR Inten -- 131.1442 1.6520 12.2452 Raman Activ -- 7.8737 10.2420 16.5629 Depolar (P) -- 0.2206 0.7500 0.0223 Depolar (U) -- 0.3615 0.8571 0.0437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.05 0.04 0.04 0.02 -0.07 -0.01 -0.04 2 6 0.01 0.04 0.01 0.02 -0.04 -0.01 -0.03 -0.14 -0.10 3 6 0.01 -0.04 0.01 -0.02 -0.04 0.01 -0.03 0.14 -0.10 4 6 -0.04 0.02 0.05 -0.04 0.04 -0.02 -0.07 0.01 -0.04 5 1 0.31 0.04 -0.25 -0.05 0.01 0.11 0.05 0.11 -0.21 6 1 0.31 -0.04 -0.25 0.05 0.01 -0.11 0.05 -0.11 -0.21 7 6 -0.02 0.02 0.03 0.14 -0.02 -0.17 -0.02 -0.01 0.00 8 1 -0.29 -0.01 0.16 0.33 -0.03 -0.25 0.10 0.03 -0.09 9 6 -0.02 -0.02 0.03 -0.14 -0.02 0.17 -0.02 0.01 0.00 10 1 -0.29 0.01 0.16 -0.33 -0.03 0.25 0.10 -0.03 -0.09 11 1 0.37 -0.12 -0.21 0.16 -0.07 -0.04 0.07 0.11 -0.40 12 1 0.37 0.12 -0.21 -0.16 -0.07 0.04 0.07 -0.11 -0.40 13 6 -0.02 0.00 -0.04 -0.04 0.01 0.00 0.05 0.21 0.17 14 1 0.02 -0.05 -0.10 0.00 0.04 -0.16 0.09 0.21 0.09 15 1 0.04 0.01 0.02 0.04 0.01 0.08 0.06 0.17 0.20 16 6 -0.02 0.00 -0.04 0.04 0.01 0.00 0.05 -0.21 0.17 17 1 0.02 0.05 -0.10 0.00 0.04 0.16 0.09 -0.21 0.09 18 1 0.04 -0.01 0.02 -0.04 0.01 -0.08 0.06 -0.17 0.19 19 6 0.07 0.01 -0.06 -0.33 -0.03 0.26 0.03 0.00 -0.02 20 6 0.07 -0.01 -0.06 0.33 -0.03 -0.26 0.03 0.00 -0.02 21 8 -0.03 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 0.02 22 8 -0.01 0.00 0.02 0.07 0.04 -0.07 -0.01 0.00 0.01 23 8 -0.01 0.00 0.02 -0.07 0.04 0.07 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 897.2972 926.2407 937.8661 Red. masses -- 1.1941 7.1372 1.7700 Frc consts -- 0.5665 3.6076 0.9173 IR Inten -- 4.4191 1.1644 0.9716 Raman Activ -- 10.1623 4.0383 16.0167 Depolar (P) -- 0.4460 0.5379 0.7500 Depolar (U) -- 0.6169 0.6996 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.08 0.05 -0.02 2 6 -0.01 0.02 0.00 0.01 -0.01 -0.03 0.03 -0.12 -0.05 3 6 -0.01 -0.02 0.00 0.01 0.01 -0.03 -0.03 -0.12 0.05 4 6 0.00 0.01 -0.02 0.00 0.01 -0.02 -0.08 0.05 0.02 5 1 -0.05 -0.06 0.05 -0.19 -0.03 0.13 -0.16 0.06 0.14 6 1 -0.05 0.06 0.05 -0.19 0.03 0.13 0.16 0.06 -0.14 7 6 0.01 0.02 0.02 0.27 0.03 0.28 -0.05 0.02 0.01 8 1 -0.24 -0.02 0.16 0.15 0.14 0.27 0.09 0.09 -0.10 9 6 0.01 -0.02 0.02 0.27 -0.03 0.28 0.05 0.02 -0.01 10 1 -0.24 0.02 0.16 0.15 -0.14 0.27 -0.09 0.09 0.10 11 1 -0.04 -0.02 0.00 0.09 -0.01 -0.07 0.50 -0.21 -0.20 12 1 -0.04 0.02 0.00 0.08 0.01 -0.07 -0.50 -0.21 0.20 13 6 0.07 0.02 0.00 -0.03 0.01 0.02 -0.04 0.04 -0.01 14 1 -0.15 0.34 0.28 0.07 -0.11 -0.11 -0.01 0.09 -0.17 15 1 -0.27 -0.26 -0.21 0.11 0.14 0.10 0.06 0.09 0.07 16 6 0.07 -0.02 0.00 -0.03 -0.01 0.02 0.04 0.04 0.01 17 1 -0.15 -0.34 0.28 0.07 0.11 -0.11 0.01 0.09 0.17 18 1 -0.27 0.26 -0.21 0.11 -0.14 0.10 -0.06 0.09 -0.07 19 6 0.01 0.00 -0.01 -0.01 0.06 -0.06 0.05 0.01 0.00 20 6 0.01 0.00 -0.01 -0.01 -0.06 -0.06 -0.05 0.01 0.00 21 8 -0.02 0.00 0.00 -0.28 0.00 -0.27 0.00 0.01 0.00 22 8 0.00 0.00 0.00 -0.05 0.09 -0.03 -0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.05 -0.09 -0.03 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 952.8163 973.8753 1009.8985 Red. masses -- 2.3854 1.2461 7.6771 Frc consts -- 1.2759 0.6963 4.6132 IR Inten -- 3.4059 21.5721 101.6745 Raman Activ -- 1.4824 23.2885 0.1504 Depolar (P) -- 0.7500 0.5497 0.7500 Depolar (U) -- 0.8571 0.7094 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.04 -0.03 0.02 0.04 -0.01 -0.01 0.01 2 6 0.00 0.07 0.09 -0.02 0.01 0.04 0.00 0.03 0.02 3 6 0.00 0.07 -0.09 -0.02 -0.01 0.04 0.00 0.03 -0.02 4 6 -0.10 -0.01 -0.04 -0.03 -0.02 0.04 0.01 -0.01 -0.01 5 1 0.12 -0.20 0.16 0.27 0.07 -0.21 0.09 -0.03 -0.05 6 1 -0.12 -0.20 -0.16 0.27 -0.07 -0.21 -0.09 -0.03 0.05 7 6 0.01 0.01 0.01 0.00 -0.02 0.03 -0.14 -0.04 -0.14 8 1 -0.07 -0.02 0.06 0.46 0.09 -0.26 -0.27 0.25 -0.33 9 6 -0.01 0.01 -0.01 0.00 0.02 0.03 0.14 -0.04 0.14 10 1 0.07 -0.02 -0.06 0.46 -0.09 -0.26 0.27 0.25 0.33 11 1 0.22 0.02 -0.33 -0.09 0.00 0.07 -0.05 0.04 0.01 12 1 -0.22 0.02 0.33 -0.09 0.00 0.07 0.05 0.04 -0.01 13 6 0.03 -0.02 0.19 0.02 0.00 -0.04 0.01 -0.01 0.01 14 1 0.11 -0.21 0.18 -0.07 0.14 0.05 0.01 -0.02 0.03 15 1 0.08 -0.12 0.28 -0.09 -0.16 -0.06 -0.01 -0.03 0.00 16 6 -0.03 -0.02 -0.19 0.02 0.00 -0.04 -0.01 -0.01 -0.01 17 1 -0.11 -0.21 -0.18 -0.07 -0.14 0.05 -0.01 -0.02 -0.03 18 1 -0.08 -0.12 -0.28 -0.09 0.16 -0.06 0.01 -0.03 0.00 19 6 0.00 0.00 0.00 0.03 0.01 -0.03 0.00 -0.12 0.04 20 6 0.00 0.00 0.00 0.03 -0.01 -0.03 0.00 -0.12 -0.04 21 8 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.55 0.00 22 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 -0.02 23 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 0.02 28 29 30 A A A Frequencies -- 1066.0811 1067.3540 1097.1570 Red. masses -- 2.6867 1.7611 2.2150 Frc consts -- 1.7991 1.1821 1.5710 IR Inten -- 7.2050 4.7122 22.3356 Raman Activ -- 10.1462 14.9285 2.8572 Depolar (P) -- 0.2235 0.7500 0.7500 Depolar (U) -- 0.3653 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.12 0.08 0.02 0.03 0.04 -0.02 0.05 0.15 2 6 -0.01 0.13 -0.01 0.00 -0.07 -0.02 -0.01 -0.11 0.02 3 6 -0.01 -0.14 -0.01 0.00 -0.07 0.02 0.01 -0.11 -0.02 4 6 0.08 -0.12 0.08 -0.02 0.04 -0.04 0.02 0.05 -0.15 5 1 0.11 0.13 0.07 0.07 0.07 -0.03 0.46 0.12 -0.26 6 1 0.11 -0.13 0.07 -0.07 0.07 0.03 -0.46 0.12 0.26 7 6 0.02 -0.01 -0.01 0.09 0.03 0.03 -0.05 -0.01 -0.01 8 1 -0.10 -0.09 0.10 -0.41 -0.18 0.41 0.14 0.10 -0.18 9 6 0.01 0.01 -0.01 -0.09 0.03 -0.03 0.05 -0.01 0.01 10 1 -0.09 0.09 0.10 0.41 -0.18 -0.41 -0.14 0.10 0.18 11 1 -0.43 -0.10 -0.13 -0.03 -0.05 0.13 -0.18 -0.06 0.19 12 1 -0.43 0.10 -0.13 0.04 -0.06 -0.13 0.18 -0.06 -0.19 13 6 -0.04 0.16 -0.05 -0.04 0.02 0.03 0.02 0.04 0.08 14 1 0.00 0.20 -0.22 0.01 0.05 -0.17 0.03 0.05 0.03 15 1 0.03 0.25 -0.02 0.09 0.07 0.14 0.00 0.07 0.05 16 6 -0.04 -0.16 -0.05 0.04 0.03 -0.03 -0.02 0.04 -0.08 17 1 0.00 -0.20 -0.21 -0.01 0.05 0.17 -0.03 0.05 -0.03 18 1 0.02 -0.25 -0.02 -0.09 0.07 -0.14 0.00 0.07 -0.05 19 6 -0.01 0.00 0.01 -0.06 -0.05 -0.07 0.04 0.03 0.03 20 6 -0.01 0.00 0.02 0.06 -0.05 0.07 -0.04 0.03 -0.03 21 8 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 -0.04 0.00 22 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1116.4966 1149.0947 1161.0331 Red. masses -- 1.4136 1.5522 2.1294 Frc consts -- 1.0382 1.2075 1.6912 IR Inten -- 2.4875 0.1743 27.5968 Raman Activ -- 2.0276 0.2570 0.7484 Depolar (P) -- 0.6960 0.7500 0.7500 Depolar (U) -- 0.8207 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.04 0.09 0.04 0.00 0.03 0.02 0.03 2 6 -0.04 0.03 0.07 -0.01 -0.06 0.01 0.02 -0.02 -0.02 3 6 -0.04 -0.03 0.07 0.01 -0.06 0.00 -0.02 -0.02 0.02 4 6 0.05 0.01 -0.04 -0.09 0.04 0.00 -0.03 0.02 -0.03 5 1 -0.23 -0.14 0.27 -0.30 -0.03 0.34 -0.02 -0.03 0.11 6 1 -0.23 0.14 0.27 0.30 -0.03 -0.34 0.02 -0.03 -0.11 7 6 -0.02 0.02 0.01 -0.01 -0.02 -0.04 0.03 0.04 0.10 8 1 0.14 0.22 -0.21 -0.23 0.00 0.03 0.57 -0.07 -0.03 9 6 -0.03 -0.02 0.01 0.01 -0.02 0.04 -0.03 0.04 -0.10 10 1 0.14 -0.22 -0.21 0.23 0.00 -0.03 -0.57 -0.07 0.03 11 1 0.39 -0.11 -0.15 -0.28 0.00 0.20 0.01 -0.02 0.04 12 1 0.39 0.11 -0.15 0.28 0.00 -0.20 -0.01 -0.02 -0.04 13 6 -0.02 0.06 -0.03 0.08 0.02 0.02 0.09 0.01 0.00 14 1 -0.03 0.15 -0.11 0.00 0.07 0.21 -0.02 0.09 0.23 15 1 0.01 -0.01 0.03 -0.12 -0.01 -0.16 -0.13 -0.05 -0.18 16 6 -0.02 -0.06 -0.03 -0.08 0.02 -0.02 -0.09 0.01 0.00 17 1 -0.03 -0.15 -0.11 0.00 0.07 -0.21 0.02 0.09 -0.23 18 1 0.01 0.01 0.03 0.12 -0.01 0.16 0.13 -0.05 0.18 19 6 0.00 -0.01 -0.02 0.02 0.02 0.03 -0.08 -0.08 -0.10 20 6 0.00 0.01 -0.02 -0.02 0.02 -0.03 0.08 -0.08 0.10 21 8 0.02 0.00 0.02 0.00 -0.02 0.00 0.00 0.07 0.00 22 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 23 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 1166.1578 1182.1299 1189.0925 Red. masses -- 1.5247 1.5742 1.6789 Frc consts -- 1.2216 1.2961 1.3986 IR Inten -- 27.6634 15.3963 2.5856 Raman Activ -- 29.1473 1.6046 8.9102 Depolar (P) -- 0.2225 0.7500 0.4799 Depolar (U) -- 0.3640 0.8571 0.6485 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.03 -0.03 -0.02 0.05 -0.06 -0.10 -0.01 2 6 -0.02 0.01 -0.05 0.07 0.01 -0.07 0.07 0.00 0.02 3 6 -0.02 -0.01 -0.05 -0.07 0.01 0.07 0.07 0.00 0.02 4 6 0.02 -0.04 0.03 0.03 -0.02 -0.05 -0.06 0.10 -0.01 5 1 0.01 0.14 -0.03 0.20 0.02 -0.14 0.19 -0.33 -0.04 6 1 0.01 -0.14 -0.03 -0.20 0.02 0.14 0.19 0.33 -0.04 7 6 0.02 0.08 0.03 0.03 0.00 -0.04 0.02 0.03 0.01 8 1 -0.20 0.54 -0.24 -0.28 -0.04 0.12 -0.14 0.24 -0.09 9 6 0.02 -0.08 0.03 -0.03 0.00 0.04 0.02 -0.03 0.01 10 1 -0.20 -0.54 -0.24 0.28 -0.04 -0.12 -0.14 -0.24 -0.09 11 1 -0.16 -0.01 -0.14 0.34 -0.07 -0.20 -0.14 0.07 0.38 12 1 -0.16 0.01 -0.14 -0.34 -0.07 0.20 -0.14 -0.07 0.38 13 6 0.01 -0.05 0.03 0.10 0.00 -0.03 -0.01 0.09 -0.03 14 1 0.01 -0.10 0.08 -0.04 0.11 0.24 0.01 0.04 -0.04 15 1 -0.02 -0.02 -0.02 -0.16 -0.09 -0.23 -0.01 0.24 -0.09 16 6 0.01 0.05 0.03 -0.10 0.00 0.03 -0.01 -0.09 -0.03 17 1 0.01 0.10 0.08 0.04 0.11 -0.24 0.01 -0.04 -0.04 18 1 -0.02 0.02 -0.02 0.16 -0.09 0.23 -0.01 -0.24 -0.09 19 6 -0.04 -0.02 -0.04 0.00 0.01 0.02 -0.02 -0.01 -0.01 20 6 -0.04 0.02 -0.04 0.00 0.01 -0.02 -0.02 0.01 -0.01 21 8 0.04 0.00 0.04 0.00 -0.01 0.00 0.02 0.00 0.02 22 8 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 23 8 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1294.3243 1303.3026 1317.4831 Red. masses -- 1.2204 2.0934 1.5875 Frc consts -- 1.2046 2.0950 1.6235 IR Inten -- 1.1535 221.1402 114.9309 Raman Activ -- 9.8159 61.2264 10.8726 Depolar (P) -- 0.7500 0.2229 0.2188 Depolar (U) -- 0.8571 0.3645 0.3591 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.02 0.03 -0.05 0.02 0.00 0.02 0.00 2 6 -0.05 0.04 -0.05 -0.02 0.02 -0.03 0.02 0.00 -0.01 3 6 0.05 0.04 0.05 -0.02 -0.02 -0.03 0.02 0.00 -0.01 4 6 -0.03 -0.04 -0.02 0.03 0.05 0.02 0.00 -0.02 0.00 5 1 0.17 -0.35 0.14 0.17 -0.41 0.17 -0.15 0.34 -0.13 6 1 -0.17 -0.35 -0.14 0.17 0.41 0.17 -0.15 -0.34 -0.13 7 6 0.00 0.00 0.00 -0.07 0.05 -0.02 -0.02 0.03 -0.03 8 1 -0.01 0.02 -0.02 0.04 0.10 -0.11 -0.15 0.21 -0.11 9 6 0.00 0.00 0.00 -0.07 -0.05 -0.02 -0.02 -0.03 -0.03 10 1 0.01 0.02 0.02 0.04 -0.10 -0.11 -0.15 -0.21 -0.11 11 1 0.29 0.06 0.47 -0.19 -0.03 -0.31 0.16 0.03 0.34 12 1 -0.29 0.06 -0.47 -0.19 0.03 -0.31 0.16 -0.03 0.34 13 6 -0.01 0.01 -0.01 0.01 -0.02 0.01 -0.01 -0.01 0.01 14 1 -0.01 0.03 -0.03 0.04 -0.19 0.14 -0.05 0.25 -0.17 15 1 0.01 0.09 -0.02 -0.02 0.05 -0.05 0.04 0.04 0.04 16 6 0.01 0.01 0.01 0.01 0.02 0.01 -0.01 0.01 0.01 17 1 0.01 0.03 0.03 0.04 0.19 0.14 -0.05 -0.25 -0.17 18 1 -0.01 0.09 0.02 -0.02 -0.05 -0.05 0.04 -0.04 0.04 19 6 0.01 0.00 0.00 0.12 0.06 0.10 0.08 0.05 0.09 20 6 -0.01 0.00 0.00 0.12 -0.06 0.10 0.08 -0.05 0.09 21 8 0.00 -0.01 0.00 -0.08 0.00 -0.07 -0.05 0.00 -0.05 22 8 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1380.0446 1407.6162 1419.9587 Red. masses -- 1.1121 1.8134 1.0864 Frc consts -- 1.2479 2.1170 1.2907 IR Inten -- 4.9899 21.8754 1.5970 Raman Activ -- 8.5926 31.5799 3.9264 Depolar (P) -- 0.5577 0.2894 0.7500 Depolar (U) -- 0.7161 0.4488 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.05 -0.07 0.06 0.00 0.00 -0.01 2 6 -0.04 0.01 0.02 -0.05 0.00 -0.09 -0.03 0.00 0.02 3 6 -0.04 -0.01 0.02 -0.05 0.00 -0.09 0.03 0.00 -0.02 4 6 0.00 -0.01 -0.01 0.05 0.07 0.06 0.00 0.00 0.01 5 1 -0.08 0.17 -0.06 0.07 -0.11 0.07 0.02 -0.04 0.00 6 1 -0.08 -0.17 -0.06 0.07 0.11 0.07 -0.02 -0.04 0.00 7 6 -0.01 0.01 0.01 -0.02 0.03 0.02 0.00 0.00 0.01 8 1 0.08 -0.04 0.01 0.17 -0.12 0.06 -0.01 0.04 -0.02 9 6 -0.01 -0.01 0.01 -0.02 -0.03 0.02 0.00 0.00 -0.01 10 1 0.08 0.04 0.01 0.17 0.12 0.06 0.01 0.04 0.02 11 1 0.13 -0.03 0.08 0.04 0.00 0.05 -0.01 0.01 0.01 12 1 0.13 0.03 0.08 0.04 0.00 0.05 0.01 0.01 -0.01 13 6 0.04 0.01 -0.01 0.01 -0.09 0.06 0.05 -0.01 0.00 14 1 0.07 -0.23 0.22 -0.09 0.43 -0.29 -0.09 0.48 -0.19 15 1 -0.13 0.42 -0.35 -0.04 0.29 -0.16 0.06 -0.42 0.20 16 6 0.04 -0.01 -0.01 0.01 0.09 0.06 -0.05 -0.01 0.00 17 1 0.07 0.23 0.22 -0.09 -0.43 -0.29 0.09 0.48 0.19 18 1 -0.13 -0.42 -0.35 -0.04 -0.29 -0.16 -0.06 -0.42 -0.20 19 6 0.01 0.00 0.00 -0.02 -0.02 -0.04 0.00 0.00 0.00 20 6 0.01 0.00 0.00 -0.02 0.02 -0.04 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1465.3549 1515.0303 1529.0173 Red. masses -- 1.5289 1.3794 1.4033 Frc consts -- 1.9342 1.8654 1.9330 IR Inten -- 4.8843 7.4947 1.1141 Raman Activ -- 1.6436 0.3272 0.3159 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.01 -0.06 0.00 2 6 0.01 0.00 0.00 0.00 0.02 0.00 0.06 0.02 0.09 3 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.06 0.02 -0.09 4 6 0.00 0.00 0.00 0.02 0.01 0.02 -0.01 -0.06 0.00 5 1 -0.02 0.03 0.00 0.02 -0.08 0.02 -0.23 0.42 -0.16 6 1 0.02 0.03 0.00 -0.02 -0.08 -0.02 0.23 0.42 0.16 7 6 0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.23 0.58 -0.28 0.00 0.01 -0.01 0.01 0.00 0.00 9 6 -0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.23 0.58 0.28 0.00 0.01 0.01 -0.01 0.00 0.00 11 1 0.01 0.00 -0.02 -0.05 0.02 -0.11 0.27 0.03 0.38 12 1 -0.01 0.00 0.02 0.05 0.02 0.11 -0.27 0.03 -0.38 13 6 0.00 0.00 0.00 0.01 -0.09 0.08 0.02 0.00 0.04 14 1 0.01 -0.05 0.02 -0.07 0.36 -0.23 0.01 0.06 -0.02 15 1 -0.01 0.02 -0.02 -0.06 0.46 -0.24 -0.03 0.04 -0.02 16 6 0.00 0.00 0.00 -0.01 -0.09 -0.08 -0.02 0.00 -0.04 17 1 -0.01 -0.05 -0.02 0.07 0.36 0.23 -0.01 0.06 0.02 18 1 0.01 0.02 0.02 0.06 0.46 0.24 0.03 0.04 0.03 19 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1545.5368 1600.9154 1655.5111 Red. masses -- 2.3407 1.7032 3.6752 Frc consts -- 3.2942 2.5718 5.9346 IR Inten -- 31.3019 4.0352 7.2412 Raman Activ -- 92.8447 5.2839 5.9651 Depolar (P) -- 0.2791 0.4936 0.7430 Depolar (U) -- 0.4364 0.6609 0.8526 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.02 -0.02 -0.09 -0.03 -0.08 0.22 -0.05 2 6 0.00 0.06 -0.06 0.08 0.00 0.11 0.05 -0.09 0.05 3 6 0.00 -0.06 -0.06 0.08 0.00 0.11 0.05 0.09 0.05 4 6 0.03 0.08 0.02 -0.02 0.09 -0.03 -0.07 -0.22 -0.05 5 1 -0.11 0.19 -0.06 -0.20 0.26 -0.17 0.19 -0.28 0.12 6 1 -0.11 -0.19 -0.06 -0.20 -0.26 -0.17 0.19 0.28 0.12 7 6 -0.05 0.19 0.00 -0.01 0.05 0.00 -0.01 0.21 -0.02 8 1 0.30 -0.16 0.17 0.05 -0.02 0.04 0.13 -0.10 0.21 9 6 -0.05 -0.19 0.00 -0.01 -0.05 0.00 -0.01 -0.21 -0.02 10 1 0.30 0.16 0.17 0.05 0.02 0.04 0.13 0.10 0.21 11 1 -0.02 -0.03 0.22 -0.31 0.00 -0.42 0.07 0.09 0.00 12 1 -0.02 0.03 0.22 -0.31 0.00 -0.42 0.07 -0.09 0.00 13 6 -0.01 0.07 0.00 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 14 1 0.07 -0.21 0.10 -0.06 0.15 -0.10 -0.15 0.22 0.10 15 1 0.02 -0.31 0.19 0.01 0.13 -0.07 0.17 0.23 0.05 16 6 -0.01 -0.07 0.00 -0.01 0.04 -0.01 -0.01 0.05 -0.02 17 1 0.07 0.21 0.10 -0.06 -0.15 -0.10 -0.15 -0.22 0.10 18 1 0.02 0.31 0.19 0.01 -0.13 -0.07 0.17 -0.23 0.05 19 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 20 6 -0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 -0.02 0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 23 8 0.01 0.02 0.02 0.00 0.01 0.00 0.01 0.02 0.01 49 50 51 A A A Frequencies -- 1669.4161 1702.8534 1725.2032 Red. masses -- 1.1683 1.1368 2.6359 Frc consts -- 1.9184 1.9422 4.6224 IR Inten -- 17.4946 6.2557 14.1878 Raman Activ -- 14.0459 19.3617 12.3461 Depolar (P) -- 0.7500 0.7007 0.7500 Depolar (U) -- 0.8571 0.8240 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 0.01 -0.03 0.01 0.13 -0.10 0.12 2 6 -0.02 0.01 -0.02 -0.01 0.02 -0.02 -0.11 0.07 -0.12 3 6 0.02 0.01 0.02 -0.01 -0.02 -0.02 0.11 0.07 0.12 4 6 -0.03 -0.03 -0.03 0.01 0.03 0.01 -0.13 -0.10 -0.12 5 1 -0.03 0.13 -0.02 -0.03 0.04 -0.01 -0.10 0.42 -0.05 6 1 0.03 0.13 0.02 -0.03 -0.04 -0.01 0.10 0.42 0.05 7 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.01 -0.03 0.02 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.02 -0.01 0.01 11 1 -0.03 0.02 -0.04 0.00 -0.02 0.01 -0.12 0.09 -0.20 12 1 0.03 0.02 0.04 0.00 0.02 0.01 0.12 0.09 0.20 13 6 -0.01 -0.04 -0.04 -0.01 -0.02 -0.05 -0.01 0.00 0.00 14 1 -0.22 0.19 0.40 -0.21 0.16 0.44 0.09 -0.03 -0.32 15 1 0.35 0.23 0.23 0.35 0.19 0.25 -0.18 -0.09 -0.15 16 6 0.01 -0.04 0.04 -0.01 0.02 -0.05 0.01 0.00 0.00 17 1 0.22 0.19 -0.40 -0.21 -0.16 0.44 -0.09 -0.03 0.32 18 1 -0.35 0.23 -0.23 0.35 -0.19 0.25 0.18 -0.09 0.15 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1980.6393 2064.4721 3206.8080 Red. masses -- 12.7057 12.3336 1.0742 Frc consts -- 29.3669 30.9713 6.5086 IR Inten -- 637.9204 229.8880 9.0412 Raman Activ -- 34.3212 96.4338 54.1725 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2160 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 7 6 0.02 -0.05 0.02 0.03 -0.04 0.02 0.00 0.00 0.00 8 1 -0.05 0.09 -0.05 -0.08 0.13 -0.03 0.00 0.00 0.00 9 6 -0.02 -0.05 -0.02 0.03 0.04 0.02 0.00 0.00 0.00 10 1 0.05 0.09 0.05 -0.08 -0.13 -0.03 0.00 0.00 0.00 11 1 0.04 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 0.00 12 1 -0.04 0.00 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 13 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.04 14 1 0.01 0.03 -0.04 0.01 -0.04 0.02 0.10 0.03 0.01 15 1 -0.02 -0.01 -0.03 0.00 -0.01 0.01 -0.48 0.21 0.46 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.04 17 1 -0.01 0.03 0.04 0.01 0.04 0.02 -0.10 0.03 -0.01 18 1 0.02 -0.01 0.03 0.00 0.01 0.01 0.48 0.21 -0.46 19 6 -0.22 0.51 -0.16 -0.19 0.54 -0.14 0.00 0.00 0.00 20 6 0.22 0.51 0.16 -0.19 -0.54 -0.14 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 8 0.13 -0.34 0.09 0.11 -0.32 0.08 0.00 0.00 0.00 23 8 -0.13 -0.34 -0.09 0.11 0.32 0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3228.0189 3290.0934 3304.7186 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5742 6.9404 7.0227 IR Inten -- 20.7190 3.3018 7.8846 Raman Activ -- 182.1666 18.4152 38.7069 Depolar (P) -- 0.1832 0.7500 0.5740 Depolar (U) -- 0.3096 0.8571 0.7293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 12 1 0.00 -0.02 0.00 0.01 -0.04 0.00 -0.01 0.05 0.00 13 6 -0.03 0.02 0.04 -0.06 -0.02 -0.01 -0.06 -0.02 -0.01 14 1 -0.15 -0.05 -0.03 0.62 0.25 0.19 0.61 0.25 0.19 15 1 0.47 -0.20 -0.46 0.05 -0.03 -0.06 0.09 -0.05 -0.10 16 6 -0.03 -0.02 0.04 0.06 -0.02 0.01 -0.06 0.02 -0.01 17 1 -0.15 0.05 -0.03 -0.63 0.25 -0.19 0.61 -0.25 0.19 18 1 0.47 0.20 -0.46 -0.05 -0.03 0.06 0.09 0.05 -0.10 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3339.3868 3350.3875 3362.7498 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1327 7.1941 7.2864 IR Inten -- 1.1650 4.0903 10.0593 Raman Activ -- 48.9388 88.7487 19.7212 Depolar (P) -- 0.7500 0.7498 0.7499 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 -0.02 -0.02 -0.03 -0.02 -0.01 -0.02 2 6 0.00 0.03 0.00 -0.01 0.05 0.01 0.01 -0.05 0.00 3 6 0.00 0.03 0.00 -0.01 -0.05 0.01 -0.01 -0.05 0.00 4 6 0.03 -0.03 0.04 -0.02 0.02 -0.03 0.02 -0.01 0.02 5 1 0.33 0.31 0.44 0.23 0.22 0.31 0.17 0.16 0.23 6 1 -0.33 0.31 -0.44 0.23 -0.22 0.31 -0.17 0.15 -0.23 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 11 1 -0.04 -0.32 0.04 0.07 0.54 -0.06 0.08 0.62 -0.07 12 1 0.04 -0.32 -0.04 0.07 -0.54 -0.06 -0.08 0.61 0.07 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 -0.01 0.04 0.02 0.01 0.03 0.01 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.01 0.01 0.04 -0.02 0.01 -0.03 0.01 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3372.9942 3469.9849 3487.5978 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3629 7.7393 7.8859 IR Inten -- 13.0652 0.1233 1.2553 Raman Activ -- 212.3971 42.8399 73.3623 Depolar (P) -- 0.1480 0.7498 0.1018 Depolar (U) -- 0.2578 0.8570 0.1847 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.28 -0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.28 0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 8 1 0.00 0.00 0.00 -0.22 -0.41 -0.52 0.22 0.42 0.53 9 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 10 1 0.00 0.00 0.00 0.22 -0.42 0.53 0.22 -0.42 0.52 11 1 0.06 0.44 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 0.06 -0.43 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1501.134642003.265932628.51373 X 1.00000 -0.00001 0.00152 Y 0.00001 1.00000 0.00000 Z -0.00152 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04324 0.03295 Rotational constants (GHZ): 1.20225 0.90090 0.68660 1 imaginary frequencies ignored. Zero-point vibrational energy 513157.0 (Joules/Mol) 122.64747 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.05 189.10 223.07 277.15 331.10 (Kelvin) 378.78 381.56 580.23 627.57 696.05 846.11 891.19 914.01 933.56 986.67 1138.84 1165.99 1178.90 1219.75 1239.22 1291.01 1332.65 1349.38 1370.89 1401.19 1453.02 1533.85 1535.68 1578.56 1606.39 1653.29 1670.47 1677.84 1700.82 1710.84 1862.24 1875.16 1895.56 1985.57 2025.24 2043.00 2108.32 2179.79 2199.91 2223.68 2303.36 2381.91 2401.91 2450.02 2482.18 2849.69 2970.31 4613.88 4644.39 4733.70 4754.75 4804.63 4820.45 4838.24 4852.98 4992.53 5017.87 Zero-point correction= 0.195451 (Hartree/Particle) Thermal correction to Energy= 0.204911 Thermal correction to Enthalpy= 0.205856 Thermal correction to Gibbs Free Energy= 0.159901 Sum of electronic and zero-point Energies= -605.408140 Sum of electronic and thermal Energies= -605.398680 Sum of electronic and thermal Enthalpies= -605.397736 Sum of electronic and thermal Free Energies= -605.443690 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.584 37.054 96.719 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.806 31.092 24.834 Vibration 1 0.595 1.980 5.142 Vibration 2 0.612 1.922 2.925 Vibration 3 0.620 1.897 2.609 Vibration 4 0.635 1.850 2.202 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.640 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.282339D-73 -73.549229 -169.353359 Total V=0 0.224845D+17 16.351884 37.651604 Vib (Bot) 0.300382D-87 -87.522326 -201.527602 Vib (Bot) 1 0.487545D+01 0.688015 1.584213 Vib (Bot) 2 0.155059D+01 0.190497 0.438635 Vib (Bot) 3 0.130588D+01 0.115904 0.266880 Vib (Bot) 4 0.103798D+01 0.016188 0.037275 Vib (Bot) 5 0.855824D+00 -0.067615 -0.155690 Vib (Bot) 6 0.736596D+00 -0.132771 -0.305716 Vib (Bot) 7 0.730507D+00 -0.136376 -0.314016 Vib (Bot) 8 0.440905D+00 -0.355655 -0.818927 Vib (Bot) 9 0.397528D+00 -0.400633 -0.922491 Vib (Bot) 10 0.344585D+00 -0.462704 -1.065416 Vib (Bot) 11 0.257022D+00 -0.590030 -1.358595 Vib (Bot) 12 0.236244D+00 -0.626640 -1.442891 Vib (V=0) 0.239215D+03 2.378788 5.477361 Vib (V=0) 1 0.540103D+01 0.732476 1.686589 Vib (V=0) 2 0.212921D+01 0.328219 0.755751 Vib (V=0) 3 0.189833D+01 0.278372 0.640975 Vib (V=0) 4 0.165213D+01 0.218044 0.502064 Vib (V=0) 5 0.149118D+01 0.173530 0.399567 Vib (V=0) 6 0.139027D+01 0.143098 0.329495 Vib (V=0) 7 0.138523D+01 0.141523 0.325870 Vib (V=0) 8 0.116663D+01 0.066934 0.154120 Vib (V=0) 9 0.113877D+01 0.056436 0.129950 Vib (V=0) 10 0.110724D+01 0.044241 0.101869 Vib (V=0) 11 0.106219D+01 0.026203 0.060335 Vib (V=0) 12 0.105300D+01 0.022429 0.051645 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100642D+07 6.002781 13.821913 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014052 0.000000681 0.000007428 2 6 -0.000020108 -0.000017617 -0.000007254 3 6 -0.000011756 0.000003408 0.000004757 4 6 0.000008813 0.000000293 0.000008296 5 1 -0.000002980 0.000001107 0.000003988 6 1 -0.000004345 -0.000000454 0.000001298 7 6 -0.000011634 0.000020761 0.000019418 8 1 -0.000010000 -0.000003160 -0.000007878 9 6 0.000001868 -0.000012721 -0.000010165 10 1 -0.000000253 0.000012171 0.000007687 11 1 0.000001858 0.000004417 -0.000004432 12 1 0.000002713 0.000000440 -0.000004954 13 6 -0.000000587 -0.000010551 -0.000000649 14 1 0.000003555 0.000004255 0.000002774 15 1 0.000003858 -0.000005762 -0.000001611 16 6 0.000010834 0.000003259 -0.000011006 17 1 -0.000003589 -0.000005956 0.000001849 18 1 0.000002161 -0.000000760 0.000003034 19 6 -0.000002327 -0.000004869 0.000000961 20 6 0.000022920 0.000009210 -0.000001589 21 8 -0.000001207 -0.000000550 -0.000006402 22 8 0.000002728 0.000002461 -0.000006888 23 8 -0.000006575 -0.000000064 0.000001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022920 RMS 0.000007949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013860 RMS 0.000003523 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03102 0.00082 0.00287 0.00574 0.00929 Eigenvalues --- 0.01154 0.01177 0.01342 0.01375 0.01563 Eigenvalues --- 0.01661 0.01675 0.02032 0.02581 0.02856 Eigenvalues --- 0.03089 0.03734 0.03975 0.04183 0.04294 Eigenvalues --- 0.04760 0.04852 0.06338 0.07581 0.07678 Eigenvalues --- 0.07896 0.08361 0.08431 0.09650 0.09715 Eigenvalues --- 0.10754 0.12127 0.13131 0.14085 0.14188 Eigenvalues --- 0.15709 0.16607 0.20233 0.21094 0.24406 Eigenvalues --- 0.25515 0.26865 0.27762 0.28043 0.29337 Eigenvalues --- 0.32621 0.33569 0.35176 0.35425 0.36482 Eigenvalues --- 0.36489 0.36769 0.37005 0.38562 0.38785 Eigenvalues --- 0.39485 0.39720 0.39781 0.47489 0.47574 Eigenvalues --- 0.51303 1.01945 1.03421 Eigenvectors required to have negative eigenvalues: R9 R4 R19 R16 R5 1 0.41934 0.41930 0.26987 0.26985 0.19653 R10 D66 D60 D82 D72 1 0.19650 0.15414 -0.15410 -0.12703 0.12700 Angle between quadratic step and forces= 76.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015197 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58903 -0.00001 0.00000 -0.00004 -0.00004 2.58899 R2 2.64107 0.00000 0.00000 -0.00001 -0.00001 2.64107 R3 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R4 4.27220 -0.00001 0.00000 -0.00005 -0.00005 4.27216 R5 4.73684 0.00000 0.00000 -0.00025 -0.00025 4.73658 R6 2.02954 0.00000 0.00000 -0.00001 -0.00001 2.02953 R7 2.87012 0.00000 0.00000 0.00003 0.00003 2.87016 R8 2.58902 -0.00001 0.00000 -0.00003 -0.00003 2.58899 R9 4.27213 0.00000 0.00000 0.00002 0.00002 4.27216 R10 4.73664 0.00000 0.00000 -0.00005 -0.00005 4.73658 R11 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 R12 2.87019 -0.00001 0.00000 -0.00003 -0.00003 2.87016 R13 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R14 2.00934 0.00001 0.00000 0.00003 0.00003 2.00937 R15 2.59482 0.00001 0.00000 0.00002 0.00002 2.59484 R16 4.98422 0.00000 0.00000 0.00003 0.00003 4.98425 R17 2.79953 -0.00001 0.00000 -0.00002 -0.00002 2.79951 R18 2.00940 -0.00001 0.00000 -0.00003 -0.00003 2.00937 R19 4.98409 0.00000 0.00000 0.00017 0.00017 4.98425 R20 2.79950 0.00001 0.00000 0.00001 0.00001 2.79951 R21 2.03897 0.00000 0.00000 0.00001 0.00001 2.03897 R22 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04993 R23 2.94577 0.00000 0.00000 -0.00002 -0.00002 2.94575 R24 2.03897 0.00000 0.00000 0.00001 0.00001 2.03897 R25 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04993 R26 2.63714 0.00000 0.00000 0.00001 0.00001 2.63715 R27 2.25098 -0.00001 0.00000 -0.00001 -0.00001 2.25098 R28 2.63715 0.00000 0.00000 0.00000 0.00000 2.63715 R29 2.25099 -0.00001 0.00000 -0.00001 -0.00001 2.25098 A1 2.07676 0.00000 0.00000 0.00002 0.00002 2.07678 A2 2.09587 -0.00001 0.00000 -0.00003 -0.00003 2.09583 A3 2.08350 0.00000 0.00000 0.00002 0.00002 2.08352 A4 1.64388 0.00000 0.00000 0.00005 0.00005 1.64393 A5 1.49919 0.00000 0.00000 0.00012 0.00012 1.49931 A6 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A7 2.08748 -0.00001 0.00000 -0.00002 -0.00002 2.08745 A8 1.72128 -0.00001 0.00000 -0.00010 -0.00010 1.72118 A9 1.43059 0.00000 0.00000 -0.00004 -0.00004 1.43055 A10 2.14870 0.00000 0.00000 -0.00009 -0.00009 2.14861 A11 2.02426 0.00000 0.00000 0.00002 0.00002 2.02428 A12 1.64398 0.00000 0.00000 -0.00005 -0.00005 1.64393 A13 1.49943 0.00000 0.00000 -0.00013 -0.00013 1.49931 A14 2.09546 0.00000 0.00000 -0.00002 -0.00002 2.09544 A15 2.08742 0.00000 0.00000 0.00003 0.00003 2.08745 A16 1.72121 0.00000 0.00000 -0.00003 -0.00003 1.72118 A17 1.43042 0.00000 0.00000 0.00014 0.00014 1.43055 A18 2.14862 0.00000 0.00000 -0.00001 -0.00001 2.14861 A19 2.02429 0.00000 0.00000 -0.00001 -0.00001 2.02428 A20 2.07676 0.00000 0.00000 0.00002 0.00002 2.07678 A21 2.08355 -0.00001 0.00000 -0.00003 -0.00003 2.08352 A22 2.09582 0.00000 0.00000 0.00002 0.00002 2.09583 A23 1.87454 0.00000 0.00000 0.00004 0.00004 1.87457 A24 1.68104 0.00000 0.00000 0.00013 0.00013 1.68117 A25 2.20953 0.00000 0.00000 -0.00002 -0.00002 2.20951 A26 1.31798 0.00000 0.00000 -0.00017 -0.00017 1.31781 A27 2.08965 0.00000 0.00000 0.00004 0.00004 2.08969 A28 2.28930 0.00000 0.00000 0.00002 0.00002 2.28932 A29 1.88509 0.00000 0.00000 -0.00003 -0.00003 1.88507 A30 1.53319 0.00000 0.00000 0.00021 0.00021 1.53340 A31 1.87460 0.00000 0.00000 -0.00003 -0.00003 1.87457 A32 1.68130 -0.00001 0.00000 -0.00013 -0.00013 1.68117 A33 2.20946 0.00000 0.00000 0.00005 0.00005 2.20951 A34 2.28937 0.00000 0.00000 -0.00004 -0.00004 2.28932 A35 1.88503 0.00000 0.00000 0.00003 0.00003 1.88507 A36 1.31777 0.00000 0.00000 0.00004 0.00004 1.31781 A37 2.08970 0.00000 0.00000 0.00000 0.00000 2.08969 A38 1.53359 0.00000 0.00000 -0.00019 -0.00019 1.53340 A39 1.94439 0.00000 0.00000 0.00005 0.00005 1.94444 A40 1.84983 0.00000 0.00000 -0.00005 -0.00005 1.84978 A41 1.96504 0.00000 0.00000 0.00000 0.00000 1.96504 A42 1.85456 0.00000 0.00000 -0.00004 -0.00004 1.85452 A43 1.94902 0.00000 0.00000 0.00001 0.00001 1.94903 A44 1.89406 0.00000 0.00000 0.00002 0.00002 1.89408 A45 1.96502 0.00000 0.00000 0.00002 0.00002 1.96504 A46 1.94451 -0.00001 0.00000 -0.00007 -0.00007 1.94444 A47 1.84975 0.00000 0.00000 0.00003 0.00003 1.84978 A48 1.94901 0.00000 0.00000 0.00002 0.00002 1.94903 A49 1.89407 0.00000 0.00000 0.00001 0.00001 1.89408 A50 1.85453 0.00000 0.00000 -0.00001 -0.00001 1.85452 A51 1.86171 0.00000 0.00000 0.00001 0.00001 1.86172 A52 2.28817 0.00000 0.00000 -0.00001 -0.00001 2.28816 A53 2.13313 0.00000 0.00000 0.00000 0.00000 2.13313 A54 1.86176 -0.00001 0.00000 -0.00004 -0.00004 1.86172 A55 2.28814 0.00001 0.00000 0.00002 0.00002 2.28816 A56 2.13312 0.00000 0.00000 0.00001 0.00001 2.13313 A57 1.92326 0.00001 0.00000 0.00002 0.00002 1.92328 D1 -1.17726 0.00000 0.00000 0.00003 0.00003 -1.17723 D2 -1.59109 0.00000 0.00000 -0.00003 -0.00003 -1.59112 D3 -2.95707 0.00000 0.00000 -0.00005 -0.00005 -2.95712 D4 0.60970 0.00000 0.00000 -0.00007 -0.00007 0.60964 D5 1.71502 0.00000 0.00000 0.00007 0.00007 1.71510 D6 1.30119 0.00000 0.00000 0.00002 0.00002 1.30121 D7 -0.06479 0.00000 0.00000 -0.00001 -0.00001 -0.06480 D8 -2.78120 0.00000 0.00000 -0.00002 -0.00002 -2.78123 D9 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D10 2.89406 0.00000 0.00000 0.00005 0.00005 2.89411 D11 -2.89410 0.00000 0.00000 -0.00001 -0.00001 -2.89411 D12 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D13 1.00982 0.00000 0.00000 -0.00028 -0.00028 1.00954 D14 2.94958 -0.00001 0.00000 -0.00025 -0.00025 2.94933 D15 -1.09859 0.00000 0.00000 -0.00025 -0.00025 -1.09883 D16 0.84118 0.00000 0.00000 -0.00022 -0.00022 0.84096 D17 -0.57331 0.00000 0.00000 -0.00002 -0.00002 -0.57334 D18 -2.77853 0.00000 0.00000 -0.00001 -0.00001 -2.77855 D19 1.49478 0.00000 0.00000 0.00002 0.00002 1.49480 D20 1.16942 0.00000 0.00000 -0.00004 -0.00004 1.16939 D21 -1.03580 0.00000 0.00000 -0.00003 -0.00003 -1.03583 D22 -3.04568 0.00000 0.00000 0.00001 0.00001 -3.04567 D23 1.27327 0.00000 0.00000 0.00006 0.00006 1.27332 D24 -0.93196 0.00000 0.00000 0.00007 0.00007 -0.93189 D25 -2.94183 0.00000 0.00000 0.00010 0.00010 -2.94173 D26 2.97668 0.00000 0.00000 -0.00003 -0.00003 2.97665 D27 0.77146 0.00000 0.00000 -0.00002 -0.00002 0.77144 D28 -1.23841 0.00000 0.00000 0.00001 0.00001 -1.23840 D29 1.17722 0.00000 0.00000 0.00001 0.00001 1.17723 D30 -1.71509 0.00000 0.00000 0.00000 0.00000 -1.71510 D31 1.59114 0.00000 0.00000 -0.00002 -0.00002 1.59112 D32 -1.30117 0.00000 0.00000 -0.00003 -0.00003 -1.30121 D33 2.95705 0.00000 0.00000 0.00007 0.00007 2.95712 D34 0.06474 0.00000 0.00000 0.00006 0.00006 0.06480 D35 -0.60970 0.00000 0.00000 0.00007 0.00007 -0.60964 D36 2.78117 0.00000 0.00000 0.00005 0.00005 2.78123 D37 -1.00930 0.00000 0.00000 -0.00024 -0.00024 -1.00954 D38 -2.94911 0.00000 0.00000 -0.00022 -0.00022 -2.94933 D39 1.09905 0.00000 0.00000 -0.00022 -0.00022 1.09883 D40 -0.84076 0.00000 0.00000 -0.00020 -0.00020 -0.84096 D41 2.77864 0.00000 0.00000 -0.00009 -0.00009 2.77855 D42 -1.49465 0.00000 0.00000 -0.00015 -0.00015 -1.49480 D43 0.57349 0.00000 0.00000 -0.00015 -0.00015 0.57334 D44 1.03585 0.00000 0.00000 -0.00002 -0.00002 1.03583 D45 3.04574 0.00000 0.00000 -0.00007 -0.00007 3.04567 D46 -1.16930 0.00000 0.00000 -0.00008 -0.00008 -1.16939 D47 0.93182 0.00000 0.00000 0.00007 0.00007 0.93189 D48 2.94171 0.00000 0.00000 0.00002 0.00002 2.94173 D49 -1.27333 0.00000 0.00000 0.00001 0.00001 -1.27332 D50 -0.77134 0.00000 0.00000 -0.00010 -0.00010 -0.77144 D51 1.23855 0.00000 0.00000 -0.00015 -0.00015 1.23840 D52 -2.97649 0.00000 0.00000 -0.00016 -0.00016 -2.97665 D53 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D54 -1.81750 0.00000 0.00000 0.00032 0.00032 -1.81718 D55 -0.00938 0.00000 0.00000 0.00040 0.00040 -0.00898 D56 1.79583 0.00000 0.00000 0.00014 0.00014 1.79596 D57 1.81704 0.00000 0.00000 0.00014 0.00014 1.81718 D58 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D59 1.80795 0.00000 0.00000 0.00026 0.00026 1.80821 D60 -2.67003 0.00000 0.00000 -0.00001 -0.00001 -2.67004 D61 0.00855 0.00000 0.00000 0.00042 0.00042 0.00898 D62 -1.80867 0.00000 0.00000 0.00046 0.00046 -1.80821 D63 -0.00054 0.00000 0.00000 0.00054 0.00054 0.00000 D64 1.80467 0.00000 0.00000 0.00028 0.00028 1.80494 D65 -1.79610 0.00000 0.00000 0.00014 0.00014 -1.79596 D66 2.66986 0.00000 0.00000 0.00018 0.00018 2.67004 D67 -1.80520 0.00000 0.00000 0.00026 0.00026 -1.80494 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 -1.86047 0.00000 0.00000 -0.00009 -0.00009 -1.86056 D70 1.26099 0.00000 0.00000 -0.00014 -0.00014 1.26085 D71 2.77862 0.00000 0.00000 -0.00003 -0.00003 2.77860 D72 -0.38311 0.00000 0.00000 -0.00007 -0.00007 -0.38318 D73 0.07047 0.00000 0.00000 -0.00001 -0.00001 0.07046 D74 -3.09127 0.00000 0.00000 -0.00006 -0.00006 -3.09132 D75 -2.24867 0.00000 0.00000 -0.00011 -0.00011 -2.24878 D76 0.87278 0.00000 0.00000 -0.00016 -0.00016 0.87262 D77 1.86061 0.00000 0.00000 -0.00005 -0.00005 1.86056 D78 -1.26079 0.00000 0.00000 -0.00006 -0.00006 -1.26085 D79 -0.07048 0.00000 0.00000 0.00002 0.00002 -0.07046 D80 3.09131 0.00000 0.00000 0.00001 0.00001 3.09132 D81 -2.77843 0.00000 0.00000 -0.00017 -0.00017 -2.77860 D82 0.38335 0.00000 0.00000 -0.00017 -0.00017 0.38318 D83 2.24888 0.00000 0.00000 -0.00009 -0.00009 2.24878 D84 -0.87252 0.00000 0.00000 -0.00010 -0.00010 -0.87262 D85 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D86 2.20268 0.00000 0.00000 0.00007 0.00007 2.20275 D87 -2.04204 0.00000 0.00000 0.00007 0.00007 -2.04198 D88 -2.20279 0.00000 0.00000 0.00004 0.00004 -2.20275 D89 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D90 2.03848 0.00000 0.00000 -0.00002 -0.00002 2.03846 D91 2.04190 0.00000 0.00000 0.00008 0.00008 2.04198 D92 -2.03848 0.00000 0.00000 0.00002 0.00002 -2.03846 D93 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D94 -0.11730 0.00000 0.00000 0.00002 0.00002 -0.11728 D95 3.04223 0.00000 0.00000 0.00006 0.00006 3.04229 D96 0.11731 0.00000 0.00000 -0.00003 -0.00003 0.11728 D97 -3.04227 0.00000 0.00000 -0.00002 -0.00002 -3.04229 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000624 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-8.735993D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3976 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0731 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2608 -DE/DX = 0.0 ! ! R5 R(2,8) 2.5066 -DE/DX = 0.0 ! ! R6 R(2,12) 1.074 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5188 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3701 -DE/DX = 0.0 ! ! R9 R(3,9) 2.2607 -DE/DX = 0.0 ! ! R10 R(3,10) 2.5065 -DE/DX = 0.0 ! ! R11 R(3,11) 1.074 -DE/DX = 0.0 ! ! R12 R(3,13) 1.5188 -DE/DX = 0.0 ! ! R13 R(4,6) 1.0732 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0633 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3731 -DE/DX = 0.0 ! ! R16 R(7,12) 2.6375 -DE/DX = 0.0 ! ! R17 R(7,19) 1.4814 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0633 -DE/DX = 0.0 ! ! R19 R(9,11) 2.6375 -DE/DX = 0.0 ! ! R20 R(9,20) 1.4814 -DE/DX = 0.0 ! ! R21 R(13,14) 1.079 -DE/DX = 0.0 ! ! R22 R(13,15) 1.0848 -DE/DX = 0.0 ! ! R23 R(13,16) 1.5588 -DE/DX = 0.0 ! ! R24 R(16,17) 1.079 -DE/DX = 0.0 ! ! R25 R(16,18) 1.0848 -DE/DX = 0.0 ! ! R26 R(19,21) 1.3955 -DE/DX = 0.0 ! ! R27 R(19,22) 1.1912 -DE/DX = 0.0 ! ! R28 R(20,21) 1.3955 -DE/DX = 0.0 ! ! R29 R(20,23) 1.1912 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.9895 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0843 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3755 -DE/DX = 0.0 ! ! A4 A(1,2,7) 94.1873 -DE/DX = 0.0 ! ! A5 A(1,2,8) 85.8972 -DE/DX = 0.0 ! ! A6 A(1,2,12) 120.0596 -DE/DX = 0.0 ! ! A7 A(1,2,16) 119.6035 -DE/DX = 0.0 ! ! A8 A(7,2,16) 98.6222 -DE/DX = 0.0 ! ! A9 A(8,2,12) 81.967 -DE/DX = 0.0 ! ! A10 A(8,2,16) 123.1113 -DE/DX = 0.0 ! ! A11 A(12,2,16) 115.9815 -DE/DX = 0.0 ! ! A12 A(4,3,9) 94.193 -DE/DX = 0.0 ! ! A13 A(4,3,10) 85.9113 -DE/DX = 0.0 ! ! A14 A(4,3,11) 120.061 -DE/DX = 0.0 ! ! A15 A(4,3,13) 119.6004 -DE/DX = 0.0 ! ! A16 A(9,3,13) 98.6178 -DE/DX = 0.0 ! ! A17 A(10,3,11) 81.9568 -DE/DX = 0.0 ! ! A18 A(10,3,13) 123.1068 -DE/DX = 0.0 ! ! A19 A(11,3,13) 115.9835 -DE/DX = 0.0 ! ! A20 A(1,4,3) 118.9897 -DE/DX = 0.0 ! ! A21 A(1,4,6) 119.3786 -DE/DX = 0.0 ! ! A22 A(3,4,6) 120.0814 -DE/DX = 0.0 ! ! A23 A(2,7,9) 107.4031 -DE/DX = 0.0 ! ! A24 A(2,7,19) 96.3166 -DE/DX = 0.0 ! ! A25 A(8,7,9) 126.5968 -DE/DX = 0.0 ! ! A26 A(8,7,12) 75.5147 -DE/DX = 0.0 ! ! A27 A(8,7,19) 119.7283 -DE/DX = 0.0 ! ! A28 A(9,7,12) 131.1672 -DE/DX = 0.0 ! ! A29 A(9,7,19) 108.0078 -DE/DX = 0.0 ! ! A30 A(12,7,19) 87.8455 -DE/DX = 0.0 ! ! A31 A(3,9,7) 107.4066 -DE/DX = 0.0 ! ! A32 A(3,9,20) 96.3314 -DE/DX = 0.0 ! ! A33 A(7,9,10) 126.5926 -DE/DX = 0.0 ! ! A34 A(7,9,11) 131.171 -DE/DX = 0.0 ! ! A35 A(7,9,20) 108.0044 -DE/DX = 0.0 ! ! A36 A(10,9,11) 75.5026 -DE/DX = 0.0 ! ! A37 A(10,9,20) 119.7308 -DE/DX = 0.0 ! ! A38 A(11,9,20) 87.8681 -DE/DX = 0.0 ! ! A39 A(3,13,14) 111.4051 -DE/DX = 0.0 ! ! A40 A(3,13,15) 105.9874 -DE/DX = 0.0 ! ! A41 A(3,13,16) 112.5883 -DE/DX = 0.0 ! ! A42 A(14,13,15) 106.2584 -DE/DX = 0.0 ! ! A43 A(14,13,16) 111.6705 -DE/DX = 0.0 ! ! A44 A(15,13,16) 108.5217 -DE/DX = 0.0 ! ! A45 A(2,16,13) 112.5873 -DE/DX = 0.0 ! ! A46 A(2,16,17) 111.4122 -DE/DX = 0.0 ! ! A47 A(2,16,18) 105.9829 -DE/DX = 0.0 ! ! A48 A(13,16,17) 111.6698 -DE/DX = 0.0 ! ! A49 A(13,16,18) 108.522 -DE/DX = 0.0 ! ! A50 A(17,16,18) 106.2567 -DE/DX = 0.0 ! ! A51 A(7,19,21) 106.668 -DE/DX = 0.0 ! ! A52 A(7,19,22) 131.1026 -DE/DX = 0.0 ! ! A53 A(21,19,22) 122.2195 -DE/DX = 0.0 ! ! A54 A(9,20,21) 106.6708 -DE/DX = 0.0 ! ! A55 A(9,20,23) 131.1006 -DE/DX = 0.0 ! ! A56 A(21,20,23) 122.2186 -DE/DX = 0.0 ! ! A57 A(19,21,20) 110.1948 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -67.4518 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -91.1626 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -169.4276 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 34.9335 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 98.2635 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 74.5527 -DE/DX = 0.0 ! ! D7 D(5,1,2,12) -3.7122 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -159.3512 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0018 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 165.8171 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -165.8198 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.0009 -DE/DX = 0.0 ! ! D13 D(1,2,7,9) 57.8582 -DE/DX = 0.0 ! ! D14 D(1,2,7,19) 168.9984 -DE/DX = 0.0 ! ! D15 D(16,2,7,9) -62.9443 -DE/DX = 0.0 ! ! D16 D(16,2,7,19) 48.1959 -DE/DX = 0.0 ! ! D17 D(1,2,16,13) -32.8484 -DE/DX = 0.0 ! ! D18 D(1,2,16,17) -159.1983 -DE/DX = 0.0 ! ! D19 D(1,2,16,18) 85.6443 -DE/DX = 0.0 ! ! D20 D(7,2,16,13) 67.0029 -DE/DX = 0.0 ! ! D21 D(7,2,16,17) -59.347 -DE/DX = 0.0 ! ! D22 D(7,2,16,18) -174.5044 -DE/DX = 0.0 ! ! D23 D(8,2,16,13) 72.9527 -DE/DX = 0.0 ! ! D24 D(8,2,16,17) -53.3972 -DE/DX = 0.0 ! ! D25 D(8,2,16,18) -168.5546 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 170.5515 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 44.2015 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -70.9559 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 67.4496 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -98.2675 -DE/DX = 0.0 ! ! D31 D(10,3,4,1) 91.1654 -DE/DX = 0.0 ! ! D32 D(10,3,4,6) -74.5518 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) 169.4267 -DE/DX = 0.0 ! ! D34 D(11,3,4,6) 3.7095 -DE/DX = 0.0 ! ! D35 D(13,3,4,1) -34.9333 -DE/DX = 0.0 ! ! D36 D(13,3,4,6) 159.3495 -DE/DX = 0.0 ! ! D37 D(4,3,9,7) -57.8288 -DE/DX = 0.0 ! ! D38 D(4,3,9,20) -168.9718 -DE/DX = 0.0 ! ! D39 D(13,3,9,7) 62.971 -DE/DX = 0.0 ! ! D40 D(13,3,9,20) -48.172 -DE/DX = 0.0 ! ! D41 D(4,3,13,14) 159.2045 -DE/DX = 0.0 ! ! D42 D(4,3,13,15) -85.6372 -DE/DX = 0.0 ! ! D43 D(4,3,13,16) 32.8585 -DE/DX = 0.0 ! ! D44 D(9,3,13,14) 59.3499 -DE/DX = 0.0 ! ! D45 D(9,3,13,15) 174.5082 -DE/DX = 0.0 ! ! D46 D(9,3,13,16) -66.9961 -DE/DX = 0.0 ! ! D47 D(10,3,13,14) 53.3895 -DE/DX = 0.0 ! ! D48 D(10,3,13,15) 168.5479 -DE/DX = 0.0 ! ! D49 D(10,3,13,16) -72.9565 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -44.1944 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 70.9639 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -170.5404 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0163 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -104.1354 -DE/DX = 0.0 ! ! D55 D(2,7,9,11) -0.5372 -DE/DX = 0.0 ! ! D56 D(2,7,9,20) 102.8933 -DE/DX = 0.0 ! ! D57 D(8,7,9,3) 104.109 -DE/DX = 0.0 ! ! D58 D(8,7,9,10) -0.0101 -DE/DX = 0.0 ! ! D59 D(8,7,9,11) 103.588 -DE/DX = 0.0 ! ! D60 D(8,7,9,20) -152.9815 -DE/DX = 0.0 ! ! D61 D(12,7,9,3) 0.4902 -DE/DX = 0.0 ! ! D62 D(12,7,9,10) -103.629 -DE/DX = 0.0 ! ! D63 D(12,7,9,11) -0.0308 -DE/DX = 0.0 ! ! D64 D(12,7,9,20) 103.3997 -DE/DX = 0.0 ! ! D65 D(19,7,9,3) -102.9092 -DE/DX = 0.0 ! ! D66 D(19,7,9,10) 152.9717 -DE/DX = 0.0 ! ! D67 D(19,7,9,11) -103.4302 -DE/DX = 0.0 ! ! D68 D(19,7,9,20) 0.0004 -DE/DX = 0.0 ! ! D69 D(2,7,19,21) -106.597 -DE/DX = 0.0 ! ! D70 D(2,7,19,22) 72.2492 -DE/DX = 0.0 ! ! D71 D(8,7,19,21) 159.2034 -DE/DX = 0.0 ! ! D72 D(8,7,19,22) -21.9504 -DE/DX = 0.0 ! ! D73 D(9,7,19,21) 4.0374 -DE/DX = 0.0 ! ! D74 D(9,7,19,22) -177.1165 -DE/DX = 0.0 ! ! D75 D(12,7,19,21) -128.8395 -DE/DX = 0.0 ! ! D76 D(12,7,19,22) 50.0067 -DE/DX = 0.0 ! ! D77 D(3,9,20,21) 106.605 -DE/DX = 0.0 ! ! D78 D(3,9,20,23) -72.2381 -DE/DX = 0.0 ! ! D79 D(7,9,20,21) -4.0381 -DE/DX = 0.0 ! ! D80 D(7,9,20,23) 177.1189 -DE/DX = 0.0 ! ! D81 D(10,9,20,21) -159.1925 -DE/DX = 0.0 ! ! D82 D(10,9,20,23) 21.9644 -DE/DX = 0.0 ! ! D83 D(11,9,20,21) 128.8513 -DE/DX = 0.0 ! ! D84 D(11,9,20,23) -49.9918 -DE/DX = 0.0 ! ! D85 D(3,13,16,2) -0.0072 -DE/DX = 0.0 ! ! D86 D(3,13,16,17) 126.2042 -DE/DX = 0.0 ! ! D87 D(3,13,16,18) -117.0006 -DE/DX = 0.0 ! ! D88 D(14,13,16,2) -126.2105 -DE/DX = 0.0 ! ! D89 D(14,13,16,17) 0.001 -DE/DX = 0.0 ! ! D90 D(14,13,16,18) 116.7962 -DE/DX = 0.0 ! ! D91 D(15,13,16,2) 116.9921 -DE/DX = 0.0 ! ! D92 D(15,13,16,17) -116.7965 -DE/DX = 0.0 ! ! D93 D(15,13,16,18) -0.0013 -DE/DX = 0.0 ! ! D94 D(7,19,21,20) -6.7207 -DE/DX = 0.0 ! ! D95 D(22,19,21,20) 174.307 -DE/DX = 0.0 ! ! D96 D(9,20,21,19) 6.7212 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 2 minutes 26.6 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 18:44:07 2011.