Entering Link 1 = C:\G09W\l1.exe PID= 340. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 17-Dec-2009 ****************************************** %chk=C:\Documents and Settings\lo07\My Documents\physical comp lab\exo_ts_6.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- exo ts 6 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.08434 0.74927 -0.8024 C 1.42035 -0.47576 -0.37071 C 0.49515 -1.36662 0.01662 C -0.71002 -0.66262 0.91268 C -1.25515 0.44803 0.00776 C -0.1254 1.00839 -1.32082 H 1.8805 1.44861 -1.11084 H 2.27606 -0.99472 -0.83592 H 0.81221 -2.34719 0.41113 H -1.46078 -1.48308 0.9975 H -0.52092 -0.26978 1.94028 H -1.93387 1.11242 0.59248 H -1.84921 0.01098 -0.83017 H -0.34876 2.01671 -1.70964 C -0.84829 -0.65703 -2.6207 C -0.50656 -1.84693 -2.13197 C -1.71868 -2.5822 -1.7038 O -2.82584 -1.70887 -1.98655 C -2.31892 -0.49233 -2.56213 O -2.96007 0.46572 -2.92315 O -1.7674 -3.68697 -1.21763 H -0.14345 0.09235 -3.01009 H 0.5228 -2.22748 -2.05721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3416 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3414 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1037 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3415 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1036 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.6586 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1035 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.4188 calculate D2E/DX2 analytically ! ! R9 R(3,23) 2.2456 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5328 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1153 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.1163 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.8318 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.1153 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.1163 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.1035 calculate D2E/DX2 analytically ! ! R17 R(6,15) 2.2329 calculate D2E/DX2 analytically ! ! R18 R(6,22) 1.9217 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.1573 calculate D2E/DX2 analytically ! ! R20 R(13,18) 2.291 calculate D2E/DX2 analytically ! ! R21 R(13,19) 1.8638 calculate D2E/DX2 analytically ! ! R22 R(13,20) 2.4127 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.331 calculate D2E/DX2 analytically ! ! R24 R(15,19) 1.481 calculate D2E/DX2 analytically ! ! R25 R(15,22) 1.1 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.4809 calculate D2E/DX2 analytically ! ! R27 R(16,23) 1.1 calculate D2E/DX2 analytically ! ! R28 R(17,18) 1.4382 calculate D2E/DX2 analytically ! ! R29 R(17,21) 1.208 calculate D2E/DX2 analytically ! ! R30 R(18,19) 1.4381 calculate D2E/DX2 analytically ! ! R31 R(19,20) 1.208 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.7762 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.1984 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 114.8448 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7715 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.2042 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 110.132 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 112.0391 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.6804 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 99.266 calculate D2E/DX2 analytically ! ! A10 A(2,3,23) 88.8223 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 113.1291 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 105.2639 calculate D2E/DX2 analytically ! ! A13 A(4,3,23) 132.1131 calculate D2E/DX2 analytically ! ! A14 A(9,3,16) 105.0767 calculate D2E/DX2 analytically ! ! A15 A(9,3,23) 89.1963 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 104.3011 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 102.5887 calculate D2E/DX2 analytically ! ! A18 A(3,4,11) 121.5759 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 109.7865 calculate D2E/DX2 analytically ! ! A20 A(5,4,11) 110.4089 calculate D2E/DX2 analytically ! ! A21 A(10,4,11) 107.6315 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 115.499 calculate D2E/DX2 analytically ! ! A23 A(4,5,12) 109.7876 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 110.4097 calculate D2E/DX2 analytically ! ! A25 A(6,5,12) 124.9823 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 84.4655 calculate D2E/DX2 analytically ! ! A27 A(12,5,13) 107.6322 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 102.5214 calculate D2E/DX2 analytically ! ! A29 A(1,6,14) 119.6835 calculate D2E/DX2 analytically ! ! A30 A(1,6,15) 111.8933 calculate D2E/DX2 analytically ! ! A31 A(1,6,22) 104.8401 calculate D2E/DX2 analytically ! ! A32 A(5,6,14) 114.2195 calculate D2E/DX2 analytically ! ! A33 A(5,6,15) 89.6788 calculate D2E/DX2 analytically ! ! A34 A(5,6,22) 119.0742 calculate D2E/DX2 analytically ! ! A35 A(14,6,15) 114.2591 calculate D2E/DX2 analytically ! ! A36 A(14,6,22) 97.1188 calculate D2E/DX2 analytically ! ! A37 A(5,13,15) 119.8242 calculate D2E/DX2 analytically ! ! A38 A(5,13,18) 154.113 calculate D2E/DX2 analytically ! ! A39 A(5,13,19) 159.6228 calculate D2E/DX2 analytically ! ! A40 A(5,13,20) 145.3257 calculate D2E/DX2 analytically ! ! A41 A(15,13,18) 63.0258 calculate D2E/DX2 analytically ! ! A42 A(15,13,20) 63.3846 calculate D2E/DX2 analytically ! ! A43 A(18,13,20) 60.4871 calculate D2E/DX2 analytically ! ! A44 A(6,15,13) 55.6733 calculate D2E/DX2 analytically ! ! A45 A(6,15,16) 111.7101 calculate D2E/DX2 analytically ! ! A46 A(6,15,19) 102.4453 calculate D2E/DX2 analytically ! ! A47 A(13,15,16) 95.2316 calculate D2E/DX2 analytically ! ! A48 A(13,15,22) 112.3427 calculate D2E/DX2 analytically ! ! A49 A(16,15,19) 109.8682 calculate D2E/DX2 analytically ! ! A50 A(16,15,22) 125.0658 calculate D2E/DX2 analytically ! ! A51 A(19,15,22) 125.0659 calculate D2E/DX2 analytically ! ! A52 A(3,16,15) 104.7726 calculate D2E/DX2 analytically ! ! A53 A(3,16,17) 100.4126 calculate D2E/DX2 analytically ! ! A54 A(15,16,17) 109.8697 calculate D2E/DX2 analytically ! ! A55 A(15,16,23) 125.0651 calculate D2E/DX2 analytically ! ! A56 A(17,16,23) 125.0652 calculate D2E/DX2 analytically ! ! A57 A(16,17,18) 105.7687 calculate D2E/DX2 analytically ! ! A58 A(16,17,21) 127.1157 calculate D2E/DX2 analytically ! ! A59 A(18,17,21) 127.1157 calculate D2E/DX2 analytically ! ! A60 A(13,18,17) 91.6307 calculate D2E/DX2 analytically ! ! A61 A(17,18,19) 108.724 calculate D2E/DX2 analytically ! ! A62 A(15,19,18) 105.7694 calculate D2E/DX2 analytically ! ! A63 A(15,19,20) 127.1153 calculate D2E/DX2 analytically ! ! A64 A(18,19,20) 127.1153 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -24.1662 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 119.9297 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -35.9041 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 55.303 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) -177.0861 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) -39.4614 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,22) -69.7128 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -147.8891 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,14) -20.2782 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) 117.3465 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,22) 87.0951 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -41.1601 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -177.0897 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,16) 69.561 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,23) 94.507 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.8781 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 35.9484 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,16) -77.4008 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,23) -52.4548 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 56.2485 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) 170.76 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) -69.1378 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) -164.8308 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) -50.3194 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,11) 69.7829 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,5) -50.6416 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,10) 63.8699 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,11) -176.0279 calculate D2E/DX2 analytically ! ! D30 D(23,3,4,5) -53.3886 calculate D2E/DX2 analytically ! ! D31 D(23,3,4,10) 61.1229 calculate D2E/DX2 analytically ! ! D32 D(23,3,4,11) -178.7749 calculate D2E/DX2 analytically ! ! D33 D(2,3,16,15) -53.7959 calculate D2E/DX2 analytically ! ! D34 D(2,3,16,17) -167.74 calculate D2E/DX2 analytically ! ! D35 D(4,3,16,15) 62.2203 calculate D2E/DX2 analytically ! ! D36 D(4,3,16,17) -51.7238 calculate D2E/DX2 analytically ! ! D37 D(9,3,16,15) -178.0971 calculate D2E/DX2 analytically ! ! D38 D(9,3,16,17) 67.9589 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,6) -21.0111 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,12) -168.8607 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,13) 72.6272 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,6) -130.3248 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,12) 81.8256 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,13) -36.6865 calculate D2E/DX2 analytically ! ! D45 D(11,4,5,6) 111.1651 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,12) -36.6845 calculate D2E/DX2 analytically ! ! D47 D(11,4,5,13) -155.1966 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) -27.4128 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,14) -158.4186 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,15) 84.9658 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,22) 87.6537 calculate D2E/DX2 analytically ! ! D52 D(12,5,6,1) 114.9153 calculate D2E/DX2 analytically ! ! D53 D(12,5,6,14) -16.0904 calculate D2E/DX2 analytically ! ! D54 D(12,5,6,15) -132.7061 calculate D2E/DX2 analytically ! ! D55 D(12,5,6,22) -130.0182 calculate D2E/DX2 analytically ! ! D56 D(13,5,6,1) -137.4091 calculate D2E/DX2 analytically ! ! D57 D(13,5,6,14) 91.5851 calculate D2E/DX2 analytically ! ! D58 D(13,5,6,15) -25.0305 calculate D2E/DX2 analytically ! ! D59 D(13,5,6,22) -22.3426 calculate D2E/DX2 analytically ! ! D60 D(4,5,13,15) -84.8616 calculate D2E/DX2 analytically ! ! D61 D(4,5,13,18) 4.2077 calculate D2E/DX2 analytically ! ! D62 D(4,5,13,19) -110.7571 calculate D2E/DX2 analytically ! ! D63 D(4,5,13,20) -170.3311 calculate D2E/DX2 analytically ! ! D64 D(6,5,13,15) 30.3161 calculate D2E/DX2 analytically ! ! D65 D(6,5,13,18) 119.3854 calculate D2E/DX2 analytically ! ! D66 D(6,5,13,19) 4.4206 calculate D2E/DX2 analytically ! ! D67 D(6,5,13,20) -55.1533 calculate D2E/DX2 analytically ! ! D68 D(12,5,13,15) 155.3182 calculate D2E/DX2 analytically ! ! D69 D(12,5,13,18) -115.6125 calculate D2E/DX2 analytically ! ! D70 D(12,5,13,19) 129.4227 calculate D2E/DX2 analytically ! ! D71 D(12,5,13,20) 69.8487 calculate D2E/DX2 analytically ! ! D72 D(1,6,15,13) 118.6791 calculate D2E/DX2 analytically ! ! D73 D(1,6,15,16) 37.4818 calculate D2E/DX2 analytically ! ! D74 D(1,6,15,19) 155.0289 calculate D2E/DX2 analytically ! ! D75 D(5,6,15,13) 15.2992 calculate D2E/DX2 analytically ! ! D76 D(5,6,15,16) -65.8981 calculate D2E/DX2 analytically ! ! D77 D(5,6,15,19) 51.6489 calculate D2E/DX2 analytically ! ! D78 D(14,6,15,13) -101.2809 calculate D2E/DX2 analytically ! ! D79 D(14,6,15,16) 177.5218 calculate D2E/DX2 analytically ! ! D80 D(14,6,15,19) -64.9311 calculate D2E/DX2 analytically ! ! D81 D(5,13,15,6) -29.9396 calculate D2E/DX2 analytically ! ! D82 D(5,13,15,16) 82.8453 calculate D2E/DX2 analytically ! ! D83 D(5,13,15,22) -48.5599 calculate D2E/DX2 analytically ! ! D84 D(18,13,15,6) 179.3897 calculate D2E/DX2 analytically ! ! D85 D(18,13,15,16) -67.8254 calculate D2E/DX2 analytically ! ! D86 D(18,13,15,22) 160.7694 calculate D2E/DX2 analytically ! ! D87 D(20,13,15,6) 110.6884 calculate D2E/DX2 analytically ! ! D88 D(20,13,15,16) -136.5267 calculate D2E/DX2 analytically ! ! D89 D(20,13,15,22) 92.0681 calculate D2E/DX2 analytically ! ! D90 D(5,13,18,17) -37.7408 calculate D2E/DX2 analytically ! ! D91 D(15,13,18,17) 65.522 calculate D2E/DX2 analytically ! ! D92 D(20,13,18,17) 138.692 calculate D2E/DX2 analytically ! ! D93 D(6,15,16,3) 5.8889 calculate D2E/DX2 analytically ! ! D94 D(6,15,16,17) 112.9892 calculate D2E/DX2 analytically ! ! D95 D(6,15,16,23) -67.0108 calculate D2E/DX2 analytically ! ! D96 D(13,15,16,3) -49.1481 calculate D2E/DX2 analytically ! ! D97 D(13,15,16,17) 57.9523 calculate D2E/DX2 analytically ! ! D98 D(13,15,16,23) -122.0477 calculate D2E/DX2 analytically ! ! D99 D(19,15,16,3) -107.0981 calculate D2E/DX2 analytically ! ! D100 D(19,15,16,17) 0.0023 calculate D2E/DX2 analytically ! ! D101 D(19,15,16,23) -179.9977 calculate D2E/DX2 analytically ! ! D102 D(22,15,16,3) 72.9019 calculate D2E/DX2 analytically ! ! D103 D(22,15,16,17) -179.9977 calculate D2E/DX2 analytically ! ! D104 D(22,15,16,23) 0.0022 calculate D2E/DX2 analytically ! ! D105 D(6,15,19,18) -118.8528 calculate D2E/DX2 analytically ! ! D106 D(6,15,19,20) 61.1473 calculate D2E/DX2 analytically ! ! D107 D(16,15,19,18) -0.0015 calculate D2E/DX2 analytically ! ! D108 D(16,15,19,20) 179.9986 calculate D2E/DX2 analytically ! ! D109 D(22,15,19,18) 179.9986 calculate D2E/DX2 analytically ! ! D110 D(22,15,19,20) -0.0014 calculate D2E/DX2 analytically ! ! D111 D(3,16,17,18) 110.0011 calculate D2E/DX2 analytically ! ! D112 D(3,16,17,21) -69.9988 calculate D2E/DX2 analytically ! ! D113 D(15,16,17,18) -0.0022 calculate D2E/DX2 analytically ! ! D114 D(15,16,17,21) 179.9978 calculate D2E/DX2 analytically ! ! D115 D(23,16,17,18) 179.9978 calculate D2E/DX2 analytically ! ! D116 D(23,16,17,21) -0.0022 calculate D2E/DX2 analytically ! ! D117 D(16,17,18,13) -52.665 calculate D2E/DX2 analytically ! ! D118 D(16,17,18,19) 0.0013 calculate D2E/DX2 analytically ! ! D119 D(21,17,18,13) 127.3349 calculate D2E/DX2 analytically ! ! D120 D(21,17,18,19) -179.9988 calculate D2E/DX2 analytically ! ! D121 D(17,18,19,15) 0.0 calculate D2E/DX2 analytically ! ! D122 D(17,18,19,20) 179.9999 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 1.084337 0.749272 -0.802398 2 6 0 1.420348 -0.475758 -0.370706 3 6 0 0.495146 -1.366617 0.016617 4 6 0 -0.710016 -0.662618 0.912675 5 6 0 -1.255147 0.448028 0.007756 6 6 0 -0.125401 1.008387 -1.320824 7 1 0 1.880502 1.448613 -1.110838 8 1 0 2.276058 -0.994718 -0.835917 9 1 0 0.812210 -2.347189 0.411129 10 1 0 -1.460776 -1.483082 0.997499 11 1 0 -0.520923 -0.269780 1.940276 12 1 0 -1.933872 1.112421 0.592481 13 1 0 -1.849213 0.010980 -0.830173 14 1 0 -0.348759 2.016711 -1.709644 15 6 0 -0.848291 -0.657033 -2.620700 16 6 0 -0.506564 -1.846928 -2.131965 17 6 0 -1.718685 -2.582198 -1.703803 18 8 0 -2.825835 -1.708870 -1.986547 19 6 0 -2.318922 -0.492327 -2.562127 20 8 0 -2.960066 0.465724 -2.923151 21 8 0 -1.767396 -3.686973 -1.217630 22 1 0 -0.143452 0.092350 -3.010092 23 1 0 0.522799 -2.227484 -2.057211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341626 0.000000 3 C 2.344125 1.341510 0.000000 4 C 2.855628 2.494080 1.658599 0.000000 5 C 2.494049 2.855676 2.521219 1.532834 0.000000 6 C 1.341407 2.344089 2.795439 2.850009 1.831790 7 H 1.103672 2.112520 3.334050 3.906749 3.476308 8 H 2.112540 1.103622 2.009172 3.476277 3.906752 9 H 3.336881 2.117393 1.103490 2.325188 3.499987 10 H 3.834141 3.344781 2.191193 1.115346 2.179693 11 H 3.337302 3.025161 2.436373 1.116262 2.188371 12 H 3.344720 3.834167 3.518150 2.179704 1.115343 13 H 3.025155 3.337372 2.847955 2.188384 1.116266 14 H 2.117372 3.336900 3.890896 3.766413 2.496351 15 C 3.003159 3.200321 3.043645 3.536084 2.880186 16 C 3.322494 2.948751 2.418787 3.273197 3.225772 17 C 4.446139 4.008462 3.055901 3.398258 3.510922 18 O 4.768031 4.707609 3.893421 3.738559 3.331143 19 C 4.027453 4.334136 3.915774 3.832991 2.936014 20 O 4.575499 5.156490 4.892669 4.587967 3.390763 21 O 5.290092 4.603357 3.467927 3.847463 4.343064 22 H 2.610158 3.120028 3.420140 4.034733 3.235704 23 H 3.278866 2.591995 2.245578 3.576152 3.818841 6 7 8 9 10 6 C 0.000000 7 H 2.064350 0.000000 8 H 3.164581 2.490364 0.000000 9 H 3.890844 4.226789 2.350990 0.000000 10 H 3.655854 4.919762 4.190924 2.501394 0.000000 11 H 3.524901 4.246059 4.006980 2.903646 1.801181 12 H 2.634792 4.190916 4.919743 4.420719 2.669175 13 H 2.051119 4.007036 4.246095 3.766293 2.392382 14 H 1.103534 2.377165 4.089227 4.988903 4.562210 15 C 2.232906 3.762943 3.614006 3.847840 3.761497 16 C 2.992667 4.195399 3.185748 2.908050 3.291876 17 C 3.946838 5.436285 4.385349 3.306598 2.927731 18 O 3.888318 5.734647 5.278568 4.403598 3.289209 19 C 2.933344 4.848572 4.934170 4.699441 3.793276 20 O 3.301100 5.261336 5.822923 5.767145 4.627873 21 O 4.975259 6.300223 4.872727 3.332003 3.139737 22 H 1.921737 3.089175 3.429691 4.309221 4.503122 23 H 3.381315 4.031460 2.466818 2.488130 3.717521 11 12 13 14 15 11 H 0.000000 12 H 2.392375 0.000000 13 H 3.085218 1.801190 0.000000 14 H 4.310406 2.937704 2.654767 0.000000 15 C 4.589078 3.825439 2.157330 2.868530 0.000000 16 C 4.367007 4.268203 2.636132 3.889854 1.330972 17 C 4.478976 4.355392 2.739497 4.798614 2.303160 18 O 4.775305 3.925133 2.291043 4.482470 2.327916 19 C 4.853242 3.560201 1.863762 3.302051 1.480984 20 O 5.490292 3.719000 2.412746 3.270640 2.410737 21 O 4.816977 5.132095 3.719096 5.898019 3.463220 22 H 4.977928 4.150263 2.769167 2.331627 1.100000 23 H 4.571856 4.920474 3.484650 4.346678 2.159566 16 17 18 19 20 16 C 0.000000 17 C 1.480939 0.000000 18 O 2.327923 1.438203 0.000000 19 C 2.303176 2.337641 1.438135 0.000000 20 O 3.463236 3.509653 2.371519 1.208001 0.000000 21 O 2.410700 1.208000 2.371586 3.509646 4.645014 22 H 2.159573 3.367634 3.389280 2.296778 2.842584 23 H 1.100000 2.296730 3.389293 3.367653 4.487045 21 22 23 21 O 0.000000 22 H 4.487025 0.000000 23 H 2.842534 2.594899 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 2.446223 0.668360 -0.577232 2 6 0 2.356540 -0.666148 -0.682136 3 6 0 1.446360 -1.369372 0.008298 4 6 0 1.286835 -0.821236 1.565555 5 6 0 0.939966 0.663772 1.410593 6 6 0 1.402585 1.418458 -0.193117 7 1 0 3.211206 1.204438 -1.165036 8 1 0 2.543545 -1.143234 -1.659581 9 1 0 1.434347 -2.470216 -0.067113 10 1 0 0.393984 -1.381461 1.930193 11 1 0 2.100237 -0.954486 2.318325 12 1 0 1.009032 1.172947 2.400523 13 1 0 -0.106818 0.782569 1.041564 14 1 0 1.500334 2.517292 -0.164913 15 6 0 -0.515362 0.690359 -1.074720 16 6 0 -0.557504 -0.638695 -1.132391 17 6 0 -1.594080 -1.150073 -0.206549 18 8 0 -2.171126 0.011814 0.414311 19 6 0 -1.520068 1.184197 -0.105182 20 8 0 -1.745980 2.333963 0.188530 21 8 0 -1.893083 -2.304350 -0.012884 22 1 0 0.164402 1.327081 -1.659960 23 1 0 0.082272 -1.264080 -1.772376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1689160 0.8243741 0.6317370 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.2679111584 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.124291338098 A.U. after 16 cycles Convg = 0.6546D-08 -V/T = 1.0009 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.16D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.82D-03 Max=2.52D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.41D-04 Max=5.72D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.14D-04 Max=1.19D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.41D-05 Max=2.56D-04 LinEq1: Iter= 5 NonCon= 39 RMS=4.51D-06 Max=5.51D-05 LinEq1: Iter= 6 NonCon= 0 RMS=9.38D-07 Max=8.11D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55398 -1.46536 -1.43908 -1.39518 -1.25680 Alpha occ. eigenvalues -- -1.17853 -1.14365 -0.97787 -0.87143 -0.85702 Alpha occ. eigenvalues -- -0.82949 -0.82796 -0.68598 -0.66009 -0.65284 Alpha occ. eigenvalues -- -0.65206 -0.63661 -0.60551 -0.57468 -0.56470 Alpha occ. eigenvalues -- -0.55916 -0.55099 -0.53965 -0.52309 -0.49443 Alpha occ. eigenvalues -- -0.47386 -0.47025 -0.45797 -0.43649 -0.43426 Alpha occ. eigenvalues -- -0.43241 -0.40869 -0.38215 -0.34062 Alpha virt. eigenvalues -- -0.04311 -0.02406 0.02961 0.04293 0.04458 Alpha virt. eigenvalues -- 0.06008 0.07433 0.08290 0.09949 0.10769 Alpha virt. eigenvalues -- 0.13211 0.13585 0.13895 0.14122 0.14755 Alpha virt. eigenvalues -- 0.14842 0.15361 0.15645 0.16047 0.16231 Alpha virt. eigenvalues -- 0.16349 0.17116 0.18337 0.18413 0.19159 Alpha virt. eigenvalues -- 0.19470 0.21506 0.22114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.121956 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.128121 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.147051 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.145139 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150414 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.185798 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.889513 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878798 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859776 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909740 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.883512 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877061 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.944181 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852963 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.170219 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.207176 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.644863 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.272445 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.640671 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.236420 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.236380 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.801128 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.816675 Mulliken atomic charges: 1 1 C -0.121956 2 C -0.128121 3 C -0.147051 4 C -0.145139 5 C -0.150414 6 C -0.185798 7 H 0.110487 8 H 0.121202 9 H 0.140224 10 H 0.090260 11 H 0.116488 12 H 0.122939 13 H 0.055819 14 H 0.147037 15 C -0.170219 16 C -0.207176 17 C 0.355137 18 O -0.272445 19 C 0.359329 20 O -0.236420 21 O -0.236380 22 H 0.198872 23 H 0.183325 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011469 2 C -0.006919 3 C -0.006827 4 C 0.061608 5 C 0.028344 6 C -0.038761 15 C 0.028653 16 C -0.023851 17 C 0.355137 18 O -0.272445 19 C 0.359329 20 O -0.236420 21 O -0.236380 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.121956 2 C -0.128121 3 C -0.147051 4 C -0.145139 5 C -0.150414 6 C -0.185798 7 H 0.110487 8 H 0.121202 9 H 0.140224 10 H 0.090260 11 H 0.116488 12 H 0.122939 13 H 0.055819 14 H 0.147037 15 C -0.170219 16 C -0.207176 17 C 0.355137 18 O -0.272445 19 C 0.359329 20 O -0.236420 21 O -0.236380 22 H 0.198872 23 H 0.183325 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011469 2 C -0.006919 3 C -0.006827 4 C 0.061608 5 C 0.028344 6 C -0.038761 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.028653 16 C -0.023851 17 C 0.355137 18 O -0.272445 19 C 0.359329 20 O -0.236420 21 O -0.236380 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7989 Y= -0.0468 Z= -1.7206 Tot= 4.1706 N-N= 4.642679111584D+02 E-N=-7.317112059410D+02 KE=-1.459104045177D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.546 2.842 121.677 -13.271 -2.168 54.105 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 0.019418554 0.090499012 -0.059715763 2 6 0.025414430 -0.100280528 -0.003204525 3 6 -0.044586502 0.025762302 0.125856358 4 6 0.025651810 -0.013788701 -0.078251939 5 6 0.015089600 -0.021619205 -0.052029434 6 6 -0.057434283 0.049885431 0.127366525 7 1 0.011023935 0.001838251 0.000852766 8 1 0.022049892 0.009293649 0.006433855 9 1 -0.012644051 -0.004247935 -0.012618477 10 1 -0.004968098 0.001067752 0.002296778 11 1 0.017254123 -0.006360453 -0.008913395 12 1 0.021282121 0.014742019 -0.010684898 13 1 -0.018119622 -0.002799416 0.027055527 14 1 -0.010883997 -0.013811711 -0.007157269 15 6 0.016541110 0.024555193 -0.033188245 16 6 0.031751982 -0.028585213 0.010936480 17 6 0.008097896 0.036049792 -0.017643147 18 8 -0.008661086 -0.004925519 -0.000620368 19 6 0.019958872 -0.032670247 -0.000899713 20 8 -0.033739292 0.001022779 -0.000878403 21 8 -0.028074766 -0.013081735 0.007959345 22 1 -0.007275948 -0.003545807 -0.017353680 23 1 -0.007146682 -0.008999714 -0.005598377 ------------------------------------------------------------------- Cartesian Forces: Max 0.127366525 RMS 0.035573363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093787228 RMS 0.013047639 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.01430 -0.00369 -0.00001 0.00260 0.00527 Eigenvalues --- 0.00634 0.00769 0.00801 0.00817 0.00947 Eigenvalues --- 0.00980 0.01122 0.01367 0.01435 0.01597 Eigenvalues --- 0.01805 0.01838 0.01879 0.02279 0.02685 Eigenvalues --- 0.02795 0.02846 0.03037 0.03225 0.03271 Eigenvalues --- 0.03381 0.03643 0.03730 0.04431 0.04864 Eigenvalues --- 0.05338 0.06191 0.07169 0.07399 0.07950 Eigenvalues --- 0.09283 0.10081 0.11579 0.12405 0.13153 Eigenvalues --- 0.15218 0.17652 0.18884 0.23200 0.24925 Eigenvalues --- 0.28123 0.29970 0.31457 0.32222 0.32443 Eigenvalues --- 0.33918 0.34363 0.34872 0.35212 0.35840 Eigenvalues --- 0.36928 0.41587 0.58007 0.65101 0.67120 Eigenvalues --- 0.77991 0.83616 1.212571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R17 D72 R19 A28 1 0.62724 -0.21475 -0.18965 0.16868 -0.15807 D74 D73 D61 D7 A26 1 -0.14252 -0.14252 0.13486 0.13105 -0.12994 RFO step: Lambda0=6.005470528D-02 Lambda=-9.97879345D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.222 Iteration 1 RMS(Cart)= 0.01866607 RMS(Int)= 0.00037917 Iteration 2 RMS(Cart)= 0.00027043 RMS(Int)= 0.00021506 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00021506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53531 0.09379 0.00000 0.02344 0.02355 2.55886 R2 2.53489 0.03005 0.00000 0.00683 0.00693 2.54182 R3 2.08564 0.00888 0.00000 0.00326 0.00326 2.08889 R4 2.53509 0.02709 0.00000 0.01087 0.01090 2.54599 R5 2.08554 0.01001 0.00000 0.00155 0.00155 2.08710 R6 3.13430 -0.06539 0.00000 -0.07112 -0.07120 3.06310 R7 2.08529 -0.00437 0.00000 0.00041 0.00041 2.08571 R8 4.57084 0.00959 0.00000 -0.03486 -0.03485 4.53599 R9 4.24353 0.00674 0.00000 0.01140 0.01118 4.25471 R10 2.89664 -0.00118 0.00000 -0.01644 -0.01650 2.88014 R11 2.10770 0.00273 0.00000 0.00549 0.00549 2.11318 R12 2.10943 -0.00752 0.00000 -0.00078 -0.00078 2.10865 R13 3.46158 -0.04347 0.00000 0.10755 0.10728 3.56886 R14 2.10769 -0.00977 0.00000 -0.00713 -0.00713 2.10056 R15 2.10944 -0.00452 0.00000 -0.00928 -0.00873 2.10071 R16 2.08538 -0.00790 0.00000 -0.00775 -0.00775 2.07763 R17 4.21958 0.02203 0.00000 -0.06437 -0.06465 4.15493 R18 3.63156 0.02133 0.00000 0.01940 0.01922 3.65078 R19 4.07676 -0.00891 0.00000 0.05318 0.05361 4.13037 R20 4.32944 0.00290 0.00000 -0.04547 -0.04517 4.28427 R21 3.52200 -0.00028 0.00000 0.00648 0.00691 3.52891 R22 4.55943 0.00980 0.00000 0.01123 0.01068 4.57011 R23 2.51517 0.04111 0.00000 0.01684 0.01703 2.53220 R24 2.79865 0.01264 0.00000 0.00463 0.00439 2.80304 R25 2.07870 0.00004 0.00000 -0.00381 -0.00344 2.07526 R26 2.79857 0.01477 0.00000 0.00171 0.00165 2.80022 R27 2.07870 -0.00247 0.00000 -0.00409 -0.00405 2.07465 R28 2.71781 -0.01900 0.00000 -0.01060 -0.01086 2.70695 R29 2.28279 0.01630 0.00000 0.00373 0.00373 2.28652 R30 2.71768 -0.01127 0.00000 -0.00762 -0.00793 2.70975 R31 2.28279 0.01261 0.00000 0.00311 0.00370 2.28649 A1 2.12540 -0.00868 0.00000 0.00245 0.00246 2.12785 A2 2.08040 -0.00097 0.00000 -0.00826 -0.00830 2.07211 A3 2.00442 0.01326 0.00000 0.00872 0.00871 2.01313 A4 2.12531 -0.02038 0.00000 -0.00533 -0.00537 2.11994 A5 2.08051 0.00305 0.00000 -0.00527 -0.00538 2.07512 A6 1.92217 0.02138 0.00000 0.02022 0.02022 1.94239 A7 1.95545 0.00391 0.00000 0.01188 0.01181 1.96726 A8 2.08882 -0.00175 0.00000 -0.00500 -0.00497 2.08385 A9 1.73252 0.00081 0.00000 -0.00703 -0.00714 1.72538 A10 1.55024 0.00086 0.00000 -0.00719 -0.00716 1.54309 A11 1.97448 0.00774 0.00000 -0.00194 -0.00191 1.97256 A12 1.83720 -0.01097 0.00000 0.00152 0.00164 1.83884 A13 2.30581 -0.01252 0.00000 0.00296 0.00294 2.30875 A14 1.83393 -0.00377 0.00000 -0.00067 -0.00070 1.83323 A15 1.55677 -0.00321 0.00000 -0.00495 -0.00499 1.55178 A16 1.82040 0.03258 0.00000 0.02413 0.02411 1.84451 A17 1.79051 -0.00282 0.00000 0.00714 0.00717 1.79768 A18 2.12190 -0.02345 0.00000 -0.02880 -0.02885 2.09304 A19 1.91614 -0.01176 0.00000 -0.00841 -0.00846 1.90768 A20 1.92700 -0.00343 0.00000 0.00330 0.00344 1.93044 A21 1.87852 0.00817 0.00000 0.00293 0.00288 1.88140 A22 2.01584 0.00014 0.00000 -0.01404 -0.01424 2.00160 A23 1.91616 0.01216 0.00000 0.02624 0.02599 1.94214 A24 1.92701 -0.01282 0.00000 0.00665 0.00688 1.93389 A25 2.18135 -0.01567 0.00000 -0.01722 -0.01692 2.16444 A26 1.47420 0.01844 0.00000 -0.01448 -0.01447 1.45973 A27 1.87854 -0.00382 0.00000 0.00970 0.00905 1.88759 A28 1.78934 0.00893 0.00000 -0.02991 -0.02972 1.75962 A29 2.08887 -0.00129 0.00000 0.01382 0.01341 2.10228 A30 1.95291 -0.00304 0.00000 0.01314 0.01303 1.96594 A31 1.82980 -0.00283 0.00000 0.02318 0.02312 1.85292 A32 1.99351 0.00313 0.00000 -0.00570 -0.00563 1.98788 A33 1.56519 -0.00589 0.00000 0.00192 0.00186 1.56705 A34 2.07824 -0.00905 0.00000 0.00995 0.00963 2.08787 A35 1.99420 -0.00135 0.00000 -0.00132 -0.00150 1.99270 A36 1.69504 -0.00123 0.00000 -0.00416 -0.00397 1.69108 A37 2.09133 -0.01053 0.00000 -0.01431 -0.01418 2.07714 A38 2.68978 0.00777 0.00000 -0.01142 -0.01195 2.67783 A39 2.78594 -0.00502 0.00000 -0.01456 -0.01479 2.77116 A40 2.53641 0.00068 0.00000 0.01496 0.01538 2.55179 A41 1.10001 0.00810 0.00000 0.00401 0.00366 1.10367 A42 1.10627 0.00833 0.00000 -0.00151 -0.00146 1.10481 A43 1.05570 -0.00838 0.00000 -0.00469 -0.00484 1.05086 A44 0.97168 -0.00302 0.00000 0.01845 0.01821 0.98989 A45 1.94971 -0.00052 0.00000 -0.00765 -0.00760 1.94211 A46 1.78801 0.00165 0.00000 0.00101 0.00109 1.78910 A47 1.66211 -0.00630 0.00000 -0.02169 -0.02151 1.64059 A48 1.96075 -0.00361 0.00000 0.05148 0.05123 2.01198 A49 1.91756 -0.01187 0.00000 -0.00821 -0.00858 1.90898 A50 2.18281 0.01339 0.00000 0.00612 0.00588 2.18869 A51 2.18281 -0.00153 0.00000 0.00209 0.00218 2.18499 A52 1.82863 0.00328 0.00000 0.01690 0.01691 1.84553 A53 1.75253 0.00362 0.00000 -0.01448 -0.01457 1.73796 A54 1.91759 -0.01926 0.00000 -0.00800 -0.00781 1.90978 A55 2.18280 0.01762 0.00000 0.00799 0.00760 2.19040 A56 2.18280 0.00163 0.00000 0.00001 -0.00009 2.18271 A57 1.84601 0.02041 0.00000 0.01186 0.01174 1.85775 A58 2.21859 0.02120 0.00000 0.02008 0.02014 2.23872 A59 2.21859 -0.04161 0.00000 -0.03194 -0.03188 2.18670 A60 1.59926 -0.00561 0.00000 -0.00511 -0.00503 1.59423 A61 1.89759 -0.00435 0.00000 -0.00560 -0.00561 1.89199 A62 1.84602 0.01507 0.00000 0.00995 0.01022 1.85624 A63 2.21858 0.00867 0.00000 0.01613 0.01609 2.23468 A64 2.21858 -0.02374 0.00000 -0.02608 -0.02632 2.19226 D1 -0.42178 0.00562 0.00000 -0.01182 -0.01181 -0.43359 D2 2.09317 0.02046 0.00000 0.01251 0.01240 2.10557 D3 -3.14159 -0.00749 0.00000 -0.02181 -0.02172 3.11987 D4 -0.62664 0.00735 0.00000 0.00253 0.00249 -0.62415 D5 0.96522 -0.01539 0.00000 0.00689 0.00663 0.97185 D6 -3.09074 -0.00411 0.00000 -0.01754 -0.01779 -3.10853 D7 -0.68873 -0.01186 0.00000 0.01402 0.01414 -0.67459 D8 -1.21672 -0.00815 0.00000 -0.00062 -0.00021 -1.21693 D9 -2.58115 -0.00574 0.00000 0.01271 0.01246 -2.56869 D10 -0.35392 0.00554 0.00000 -0.01172 -0.01196 -0.36588 D11 2.04808 -0.00220 0.00000 0.01984 0.01997 2.06805 D12 1.52010 0.00151 0.00000 0.00520 0.00562 1.52572 D13 -0.71838 0.01842 0.00000 -0.01217 -0.01218 -0.73056 D14 -3.09080 0.00292 0.00000 -0.01784 -0.01785 -3.10865 D15 1.21407 0.00772 0.00000 -0.01004 -0.01005 1.20402 D16 1.64946 0.00606 0.00000 -0.00822 -0.00826 1.64120 D17 2.99984 0.00908 0.00000 -0.02729 -0.02733 2.97251 D18 0.62742 -0.00642 0.00000 -0.03296 -0.03300 0.59442 D19 -1.35090 -0.00161 0.00000 -0.02516 -0.02520 -1.37609 D20 -0.91551 -0.00328 0.00000 -0.02334 -0.02341 -0.93892 D21 0.98172 0.00054 0.00000 0.00112 0.00082 0.98254 D22 2.98032 -0.00161 0.00000 0.00337 0.00335 2.98368 D23 -1.20668 -0.00757 0.00000 -0.00446 -0.00443 -1.21111 D24 -2.87684 0.01075 0.00000 0.00446 0.00420 -2.87264 D25 -0.87824 0.00860 0.00000 0.00671 0.00673 -0.87150 D26 1.21794 0.00264 0.00000 -0.00111 -0.00105 1.21689 D27 -0.88386 0.00357 0.00000 0.00361 0.00340 -0.88047 D28 1.11474 0.00142 0.00000 0.00586 0.00593 1.12067 D29 -3.07227 -0.00454 0.00000 -0.00197 -0.00186 -3.07413 D30 -0.93181 0.00432 0.00000 -0.00313 -0.00345 -0.93526 D31 1.06680 0.00217 0.00000 -0.00088 -0.00092 1.06588 D32 -3.12021 -0.00379 0.00000 -0.00870 -0.00870 -3.12891 D33 -0.93892 -0.01916 0.00000 -0.00448 -0.00451 -0.94343 D34 -2.92762 -0.00071 0.00000 0.00416 0.00413 -2.92348 D35 1.08595 -0.01808 0.00000 0.00618 0.00605 1.09199 D36 -0.90275 0.00038 0.00000 0.01481 0.01469 -0.88806 D37 -3.10838 -0.01615 0.00000 0.00437 0.00431 -3.10407 D38 1.18611 0.00230 0.00000 0.01300 0.01295 1.19906 D39 -0.36671 -0.00581 0.00000 0.02188 0.02180 -0.34491 D40 -2.94717 0.00455 0.00000 0.03471 0.03486 -2.91231 D41 1.26758 0.00956 0.00000 0.00248 0.00244 1.27002 D42 -2.27460 -0.01328 0.00000 0.00576 0.00570 -2.26889 D43 1.42813 -0.00293 0.00000 0.01860 0.01876 1.44689 D44 -0.64030 0.00208 0.00000 -0.01364 -0.01366 -0.65396 D45 1.94020 -0.01395 0.00000 0.00535 0.00531 1.94550 D46 -0.64026 -0.00359 0.00000 0.01818 0.01836 -0.62190 D47 -2.70869 0.00142 0.00000 -0.01405 -0.01406 -2.72275 D48 -0.47844 -0.00346 0.00000 -0.02921 -0.02892 -0.50736 D49 -2.76493 -0.01099 0.00000 -0.01958 -0.01955 -2.78447 D50 1.48293 -0.00723 0.00000 -0.01781 -0.01757 1.46536 D51 1.52985 -0.00515 0.00000 -0.01666 -0.01667 1.51318 D52 2.00565 -0.00433 0.00000 -0.02838 -0.02824 1.97741 D53 -0.28083 -0.01186 0.00000 -0.01874 -0.01887 -0.29970 D54 -2.31616 -0.00810 0.00000 -0.01698 -0.01690 -2.33305 D55 -2.26925 -0.00603 0.00000 -0.01583 -0.01599 -2.28523 D56 -2.39824 0.00205 0.00000 -0.02877 -0.02902 -2.42726 D57 1.59846 -0.00548 0.00000 -0.01913 -0.01965 1.57882 D58 -0.43686 -0.00172 0.00000 -0.01736 -0.01767 -0.45454 D59 -0.38995 0.00036 0.00000 -0.01621 -0.01677 -0.40672 D60 -1.48111 -0.00309 0.00000 0.02026 0.02043 -1.46069 D61 0.07344 -0.00143 0.00000 -0.00584 -0.00569 0.06774 D62 -1.93308 0.00246 0.00000 0.06639 0.06588 -1.86719 D63 -2.97284 -0.00374 0.00000 0.03621 0.03660 -2.93624 D64 0.52912 0.00293 0.00000 0.00040 0.00029 0.52941 D65 2.08367 0.00459 0.00000 -0.02570 -0.02583 2.05784 D66 0.07715 0.00848 0.00000 0.04653 0.04575 0.12291 D67 -0.96261 0.00227 0.00000 0.01635 0.01647 -0.94614 D68 2.71081 -0.00809 0.00000 -0.02139 -0.02133 2.68948 D69 -2.01782 -0.00644 0.00000 -0.04748 -0.04745 -2.06527 D70 2.25885 -0.00255 0.00000 0.02474 0.02413 2.28298 D71 1.21909 -0.00875 0.00000 -0.00543 -0.00515 1.21394 D72 2.07134 0.00903 0.00000 -0.02881 -0.02865 2.04269 D73 0.65418 0.01845 0.00000 -0.01547 -0.01542 0.63876 D74 2.70576 0.00527 0.00000 -0.02800 -0.02824 2.67753 D75 0.26702 0.00207 0.00000 0.00157 0.00167 0.26869 D76 -1.15014 0.01149 0.00000 0.01491 0.01490 -1.13524 D77 0.90144 -0.00169 0.00000 0.00238 0.00208 0.90352 D78 -1.76768 0.00181 0.00000 0.00727 0.00735 -1.76033 D79 3.09834 0.01123 0.00000 0.02061 0.02058 3.11892 D80 -1.13326 -0.00195 0.00000 0.00809 0.00776 -1.12550 D81 -0.52255 0.00514 0.00000 -0.01901 -0.01929 -0.54183 D82 1.44592 0.00949 0.00000 -0.01662 -0.01719 1.42873 D83 -0.84753 -0.00066 0.00000 -0.03517 -0.03583 -0.88336 D84 3.13094 -0.00616 0.00000 -0.00717 -0.00695 3.12399 D85 -1.18378 -0.00181 0.00000 -0.00478 -0.00485 -1.18863 D86 2.80596 -0.01196 0.00000 -0.02333 -0.02349 2.78246 D87 1.93188 0.00933 0.00000 -0.00084 -0.00054 1.93133 D88 -2.38284 0.01369 0.00000 0.00155 0.00155 -2.38129 D89 1.60689 0.00353 0.00000 -0.01701 -0.01708 1.58981 D90 -0.65870 0.01058 0.00000 0.03144 0.03110 -0.62760 D91 1.14357 0.00235 0.00000 0.00708 0.00698 1.15055 D92 2.42063 0.01186 0.00000 0.00520 0.00533 2.42596 D93 0.10278 -0.00250 0.00000 0.01022 0.01028 0.11306 D94 1.97203 -0.00435 0.00000 -0.00150 -0.00158 1.97045 D95 -1.16956 -0.00475 0.00000 -0.02658 -0.02675 -1.19631 D96 -0.85780 0.00336 0.00000 -0.00200 -0.00177 -0.85956 D97 1.01146 0.00150 0.00000 -0.01372 -0.01363 0.99783 D98 -2.13013 0.00110 0.00000 -0.03880 -0.03880 -2.16894 D99 -1.86921 0.00274 0.00000 0.01810 0.01811 -1.85111 D100 0.00004 0.00088 0.00000 0.00638 0.00624 0.00628 D101 -3.14155 0.00048 0.00000 -0.01869 -0.01893 3.12270 D102 1.27238 0.00027 0.00000 0.05106 0.05126 1.32364 D103 -3.14155 -0.00158 0.00000 0.03934 0.03940 -3.10216 D104 0.00004 -0.00198 0.00000 0.01427 0.01423 0.01426 D105 -2.07437 0.00630 0.00000 0.00343 0.00351 -2.07086 D106 1.06722 0.00131 0.00000 0.00021 0.00031 1.06753 D107 -0.00003 0.00123 0.00000 -0.00858 -0.00848 -0.00851 D108 3.14157 -0.00376 0.00000 -0.01179 -0.01168 3.12989 D109 3.14157 0.00370 0.00000 -0.04154 -0.04155 3.10002 D110 -0.00002 -0.00130 0.00000 -0.04476 -0.04475 -0.04477 D111 1.91988 -0.00367 0.00000 0.00794 0.00809 1.92797 D112 -1.22171 -0.00027 0.00000 0.00416 0.00420 -1.21751 D113 -0.00004 -0.00265 0.00000 -0.00171 -0.00167 -0.00171 D114 3.14155 0.00075 0.00000 -0.00549 -0.00556 3.13600 D115 3.14155 -0.00225 0.00000 0.02337 0.02336 -3.11827 D116 -0.00004 0.00115 0.00000 0.01959 0.01948 0.01944 D117 -0.91918 0.00544 0.00000 -0.01978 -0.01988 -0.93906 D118 0.00002 0.00338 0.00000 -0.00377 -0.00373 -0.00371 D119 2.22241 0.00204 0.00000 -0.01600 -0.01614 2.20628 D120 -3.14157 -0.00002 0.00000 0.00001 0.00001 -3.14156 D121 0.00000 -0.00289 0.00000 0.00732 0.00726 0.00726 D122 3.14159 0.00210 0.00000 0.01053 0.01036 -3.13123 Item Value Threshold Converged? Maximum Force 0.093787 0.000450 NO RMS Force 0.013048 0.000300 NO Maximum Displacement 0.097338 0.001800 NO RMS Displacement 0.018654 0.001200 NO Predicted change in Energy=-8.154444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079033 0.754852 -0.812303 2 6 0 1.416878 -0.476215 -0.360761 3 6 0 0.480812 -1.365078 0.025069 4 6 0 -0.706072 -0.686080 0.895508 5 6 0 -1.271634 0.427906 0.022541 6 6 0 -0.123190 1.005937 -1.360793 7 1 0 1.884870 1.455736 -1.097414 8 1 0 2.294713 -0.983142 -0.799199 9 1 0 0.795653 -2.347612 0.417084 10 1 0 -1.458991 -1.508656 0.978955 11 1 0 -0.496198 -0.310116 1.924937 12 1 0 -1.928733 1.105876 0.609193 13 1 0 -1.868050 0.007934 -0.816308 14 1 0 -0.360922 2.007155 -1.747835 15 6 0 -0.835478 -0.642372 -2.629641 16 6 0 -0.491095 -1.832564 -2.119343 17 6 0 -1.710464 -2.554081 -1.685383 18 8 0 -2.816927 -1.692463 -1.977430 19 6 0 -2.308971 -0.485853 -2.562451 20 8 0 -2.975323 0.459271 -2.918426 21 8 0 -1.793074 -3.652749 -1.185238 22 1 0 -0.140302 0.089842 -3.061601 23 1 0 0.531548 -2.226618 -2.054453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354089 0.000000 3 C 2.356515 1.347279 0.000000 4 C 2.859983 2.475716 1.620924 0.000000 5 C 2.515849 2.862246 2.507163 1.524105 0.000000 6 C 1.345075 2.359798 2.811964 2.879855 1.888559 7 H 1.105395 2.119931 3.344897 3.907952 3.503463 8 H 2.121008 1.104444 2.028677 3.459044 3.922391 9 H 3.349177 2.119691 1.103709 2.290143 3.483223 10 H 3.843649 3.336374 2.166414 1.118249 2.167972 11 H 3.332866 2.985275 2.382644 1.115850 2.182909 12 H 3.345225 3.825825 3.500389 2.188146 1.111568 13 H 3.040263 3.351518 2.847847 2.182238 1.111646 14 H 2.125312 3.354351 3.901751 3.789446 2.541192 15 C 2.986688 3.201333 3.049986 3.527794 2.893061 16 C 3.296722 2.927909 2.400344 3.232641 3.210395 17 C 4.415043 3.981510 3.023420 3.340543 3.464366 18 O 4.746091 4.692333 3.871986 3.704361 3.299058 19 C 4.010105 4.327757 3.905277 3.816655 2.931418 20 O 4.578311 5.167999 4.892575 4.583385 3.398945 21 O 5.273996 4.590634 3.445119 3.783147 4.287468 22 H 2.643550 3.168558 3.468444 4.071960 3.302444 23 H 3.275950 2.591585 2.251497 3.550666 3.822548 6 7 8 9 10 6 C 0.000000 7 H 2.074607 0.000000 8 H 3.180893 2.490990 0.000000 9 H 3.905305 4.236219 2.363960 0.000000 10 H 3.685371 4.927507 4.186680 2.470418 0.000000 11 H 3.559094 4.233476 3.957659 2.844976 1.805090 12 H 2.674102 4.192670 4.917831 4.402927 2.682006 13 H 2.082548 4.032314 4.279149 3.763664 2.385444 14 H 1.099434 2.402226 4.110253 4.998853 4.582801 15 C 2.198693 3.761658 3.642079 3.853695 3.763135 16 C 2.961053 4.183595 3.197659 2.890408 3.262084 17 C 3.911333 5.417635 4.392564 3.277746 2.873126 18 O 3.862360 5.726472 5.293414 4.383338 3.258526 19 C 2.906382 4.848134 4.954822 4.688546 3.782876 20 O 3.295410 5.284932 5.860457 5.764068 4.621859 21 O 4.952038 6.295364 4.897533 3.312450 3.064716 22 H 1.931908 3.134488 3.492714 4.349534 4.540950 23 H 3.370350 4.038210 2.496127 2.488551 3.698551 11 12 13 14 15 11 H 0.000000 12 H 2.405904 0.000000 13 H 3.081812 1.800337 0.000000 14 H 4.344802 2.970845 2.671341 0.000000 15 C 4.579268 3.839483 2.185699 2.832451 0.000000 16 C 4.321351 4.259829 2.642222 3.859845 1.339985 17 C 4.420886 4.325276 2.709990 4.757104 2.304747 18 O 4.746066 3.912827 2.267140 4.446555 2.335426 19 C 4.842901 3.568965 1.867418 3.267045 1.483306 20 O 5.495106 3.735980 2.418400 3.255967 2.424036 21 O 4.746396 5.087524 3.679990 5.865329 3.473566 22 H 5.015196 4.207796 2.834283 2.334682 1.098179 23 H 4.534842 4.924786 3.504896 4.337667 2.170124 16 17 18 19 20 16 C 0.000000 17 C 1.481813 0.000000 18 O 2.334366 1.432459 0.000000 19 C 2.305352 2.324871 1.433937 0.000000 20 O 3.473101 3.492929 2.353831 1.209960 0.000000 21 O 2.425031 1.209975 2.349162 3.491718 4.616314 22 H 2.169458 3.368934 3.393577 2.298631 2.862573 23 H 1.097856 2.295661 3.391687 3.369996 4.500955 21 22 23 21 O 0.000000 22 H 4.501042 0.000000 23 H 2.862385 2.613756 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 2.431293 0.727829 -0.547887 2 6 0 2.373567 -0.619748 -0.667300 3 6 0 1.461014 -1.346955 0.006181 4 6 0 1.268717 -0.848129 1.536406 5 6 0 0.899384 0.627740 1.445285 6 6 0 1.359385 1.456440 -0.188211 7 1 0 3.211700 1.277580 -1.105235 8 1 0 2.612560 -1.079837 -1.642490 9 1 0 1.464626 -2.446266 -0.092192 10 1 0 0.378968 -1.431219 1.881128 11 1 0 2.086744 -1.003099 2.279332 12 1 0 0.974003 1.124179 2.437032 13 1 0 -0.140680 0.752215 1.073089 14 1 0 1.425038 2.552298 -0.128697 15 6 0 -0.507344 0.713480 -1.081287 16 6 0 -0.514127 -0.624679 -1.150879 17 6 0 -1.547119 -1.160562 -0.233531 18 8 0 -2.158486 -0.027668 0.394735 19 6 0 -1.530717 1.160702 -0.105123 20 8 0 -1.801170 2.292728 0.225595 21 8 0 -1.844740 -2.316122 -0.033173 22 1 0 0.131584 1.378326 -1.677732 23 1 0 0.126303 -1.232400 -1.803422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1720861 0.8307835 0.6366119 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.8062317719 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.116153014828 A.U. after 14 cycles Convg = 0.7226D-08 -V/T = 1.0008 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 0.019976401 0.073970583 -0.054552403 2 6 0.018486122 -0.084809671 -0.007677810 3 6 -0.035202040 0.026728961 0.114920412 4 6 0.020620890 -0.013133230 -0.070382799 5 6 0.014040111 -0.018226372 -0.050476604 6 6 -0.050368200 0.043107259 0.123379148 7 1 0.009186182 0.001045849 0.001248796 8 1 0.019087664 0.009345387 0.007583004 9 1 -0.011064634 -0.004749009 -0.012627947 10 1 -0.005062366 0.001391069 0.003167392 11 1 0.015068038 -0.005378299 -0.007435874 12 1 0.020417369 0.014538220 -0.009126045 13 1 -0.017538349 -0.002515644 0.024792135 14 1 -0.010516011 -0.012318172 -0.007264920 15 6 0.015187258 0.018019801 -0.028684430 16 6 0.025474925 -0.022730658 0.009290262 17 6 0.008410840 0.028412429 -0.014801202 18 8 -0.006911641 -0.003323288 -0.001448236 19 6 0.016705012 -0.026271607 -0.002968774 20 8 -0.028723947 -0.000958409 -0.000367248 21 8 -0.024255288 -0.009781066 0.006433978 22 1 -0.006684122 -0.003865633 -0.017450895 23 1 -0.006334216 -0.008498498 -0.005549939 ------------------------------------------------------------------- Cartesian Forces: Max 0.123379148 RMS 0.031822952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075954545 RMS 0.011194707 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 Eigenvalues --- -0.01687 -0.00412 0.00000 0.00263 0.00527 Eigenvalues --- 0.00636 0.00770 0.00802 0.00818 0.00948 Eigenvalues --- 0.00981 0.01123 0.01374 0.01435 0.01599 Eigenvalues --- 0.01807 0.01837 0.01879 0.02279 0.02688 Eigenvalues --- 0.02794 0.02844 0.03038 0.03225 0.03267 Eigenvalues --- 0.03380 0.03642 0.03763 0.04459 0.04872 Eigenvalues --- 0.05343 0.06191 0.07167 0.07398 0.07968 Eigenvalues --- 0.09279 0.10078 0.11578 0.12517 0.13147 Eigenvalues --- 0.15337 0.17686 0.18880 0.23202 0.24931 Eigenvalues --- 0.28119 0.29961 0.31445 0.32219 0.32439 Eigenvalues --- 0.33917 0.34364 0.34874 0.35212 0.35840 Eigenvalues --- 0.36937 0.41583 0.58006 0.65099 0.67120 Eigenvalues --- 0.77935 0.83605 1.212561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R17 R19 D72 A28 1 0.61263 -0.24347 0.18055 -0.17747 -0.15086 A48 D74 D73 A26 D7 1 0.14095 -0.13740 -0.13512 -0.12837 0.12681 RFO step: Lambda0=5.616938790D-02 Lambda=-8.25515530D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.224 Iteration 1 RMS(Cart)= 0.01757263 RMS(Int)= 0.00040934 Iteration 2 RMS(Cart)= 0.00025513 RMS(Int)= 0.00024072 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00024072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55886 0.07595 0.00000 0.01926 0.01929 2.57814 R2 2.54182 0.02430 0.00000 0.00686 0.00690 2.54873 R3 2.08889 0.00704 0.00000 0.00246 0.00246 2.09136 R4 2.54599 0.02212 0.00000 0.00992 0.00993 2.55592 R5 2.08710 0.00787 0.00000 0.00078 0.00078 2.08788 R6 3.06310 -0.05696 0.00000 -0.05437 -0.05440 3.00870 R7 2.08571 -0.00341 0.00000 0.00024 0.00024 2.08594 R8 4.53599 0.00910 0.00000 -0.04339 -0.04336 4.49263 R9 4.25471 0.00602 0.00000 0.00949 0.00927 4.26398 R10 2.88014 -0.00079 0.00000 -0.01584 -0.01586 2.86428 R11 2.11318 0.00262 0.00000 0.00478 0.00478 2.11797 R12 2.10865 -0.00584 0.00000 -0.00012 -0.00012 2.10853 R13 3.56886 -0.04110 0.00000 0.09125 0.09099 3.65985 R14 2.10056 -0.00802 0.00000 -0.00616 -0.00616 2.09440 R15 2.10071 -0.00382 0.00000 -0.00759 -0.00707 2.09364 R16 2.07763 -0.00639 0.00000 -0.00637 -0.00637 2.07126 R17 4.15493 0.02087 0.00000 -0.06851 -0.06878 4.08615 R18 3.65078 0.02098 0.00000 0.03036 0.03011 3.68089 R19 4.13037 -0.00833 0.00000 0.05255 0.05297 4.18334 R20 4.28427 0.00294 0.00000 -0.04373 -0.04332 4.24096 R21 3.52891 -0.00001 0.00000 0.00720 0.00762 3.53653 R22 4.57011 0.00794 0.00000 0.00988 0.00930 4.57941 R23 2.53220 0.03372 0.00000 0.01674 0.01698 2.54918 R24 2.80304 0.01055 0.00000 0.00386 0.00366 2.80670 R25 2.07526 -0.00035 0.00000 -0.00371 -0.00324 2.07202 R26 2.80022 0.01213 0.00000 0.00037 0.00023 2.80046 R27 2.07465 -0.00220 0.00000 -0.00373 -0.00367 2.07098 R28 2.70695 -0.01545 0.00000 -0.00843 -0.00874 2.69821 R29 2.28652 0.01320 0.00000 0.00332 0.00332 2.28984 R30 2.70975 -0.00975 0.00000 -0.00729 -0.00775 2.70200 R31 2.28649 0.01006 0.00000 0.00335 0.00405 2.29054 A1 2.12785 -0.00713 0.00000 0.00190 0.00186 2.12972 A2 2.07211 -0.00125 0.00000 -0.00706 -0.00709 2.06502 A3 2.01313 0.01165 0.00000 0.00884 0.00884 2.02197 A4 2.11994 -0.01709 0.00000 -0.00523 -0.00526 2.11468 A5 2.07512 0.00240 0.00000 -0.00404 -0.00419 2.07093 A6 1.94239 0.01881 0.00000 0.02056 0.02052 1.96291 A7 1.96726 0.00371 0.00000 0.00986 0.00982 1.97708 A8 2.08385 -0.00152 0.00000 -0.00291 -0.00293 2.08092 A9 1.72538 0.00046 0.00000 -0.00771 -0.00781 1.71756 A10 1.54309 0.00055 0.00000 -0.00757 -0.00751 1.53557 A11 1.97256 0.00714 0.00000 -0.00123 -0.00120 1.97136 A12 1.83884 -0.00979 0.00000 0.00155 0.00166 1.84050 A13 2.30875 -0.01121 0.00000 0.00362 0.00357 2.31232 A14 1.83323 -0.00387 0.00000 -0.00122 -0.00124 1.83200 A15 1.55178 -0.00338 0.00000 -0.00558 -0.00561 1.54617 A16 1.84451 0.02758 0.00000 0.02157 0.02156 1.86607 A17 1.79768 -0.00091 0.00000 0.00741 0.00742 1.80511 A18 2.09304 -0.02112 0.00000 -0.02883 -0.02887 2.06417 A19 1.90768 -0.01034 0.00000 -0.00674 -0.00679 1.90089 A20 1.93044 -0.00208 0.00000 0.00448 0.00460 1.93504 A21 1.88140 0.00640 0.00000 0.00263 0.00260 1.88400 A22 2.00160 0.00001 0.00000 -0.01357 -0.01374 1.98786 A23 1.94214 0.01047 0.00000 0.02516 0.02487 1.96701 A24 1.93389 -0.01055 0.00000 0.00688 0.00712 1.94101 A25 2.16444 -0.01405 0.00000 -0.01828 -0.01801 2.14642 A26 1.45973 0.01613 0.00000 -0.01339 -0.01335 1.44638 A27 1.88759 -0.00285 0.00000 0.00972 0.00904 1.89663 A28 1.75962 0.00890 0.00000 -0.02327 -0.02313 1.73649 A29 2.10228 -0.00048 0.00000 0.01223 0.01195 2.11423 A30 1.96594 -0.00333 0.00000 0.00954 0.00953 1.97546 A31 1.85292 -0.00346 0.00000 0.01725 0.01720 1.87012 A32 1.98788 0.00219 0.00000 -0.00724 -0.00717 1.98071 A33 1.56705 -0.00459 0.00000 0.00522 0.00519 1.57224 A34 2.08787 -0.00775 0.00000 0.01286 0.01241 2.10028 A35 1.99270 -0.00176 0.00000 -0.00318 -0.00333 1.98937 A36 1.69108 -0.00136 0.00000 -0.00587 -0.00553 1.68555 A37 2.07714 -0.00911 0.00000 -0.01601 -0.01592 2.06123 A38 2.67783 0.00659 0.00000 -0.01361 -0.01429 2.66354 A39 2.77116 -0.00436 0.00000 -0.01647 -0.01675 2.75440 A40 2.55179 0.00111 0.00000 0.01629 0.01674 2.56854 A41 1.10367 0.00677 0.00000 0.00291 0.00253 1.10619 A42 1.10481 0.00715 0.00000 -0.00153 -0.00144 1.10337 A43 1.05086 -0.00763 0.00000 -0.00468 -0.00485 1.04601 A44 0.98989 -0.00331 0.00000 0.01560 0.01534 1.00523 A45 1.94211 -0.00091 0.00000 -0.00783 -0.00783 1.93428 A46 1.78910 0.00145 0.00000 0.00073 0.00084 1.78994 A47 1.64059 -0.00502 0.00000 -0.01871 -0.01852 1.62207 A48 2.01198 -0.00351 0.00000 0.05454 0.05423 2.06621 A49 1.90898 -0.00976 0.00000 -0.00803 -0.00842 1.90057 A50 2.18869 0.01145 0.00000 0.00505 0.00458 2.19327 A51 2.18499 -0.00165 0.00000 0.00168 0.00172 2.18671 A52 1.84553 0.00238 0.00000 0.01685 0.01688 1.86241 A53 1.73796 0.00339 0.00000 -0.01414 -0.01424 1.72373 A54 1.90978 -0.01598 0.00000 -0.00661 -0.00645 1.90333 A55 2.19040 0.01493 0.00000 0.00690 0.00646 2.19686 A56 2.18271 0.00104 0.00000 -0.00099 -0.00113 2.18158 A57 1.85775 0.01708 0.00000 0.01025 0.01013 1.86788 A58 2.23872 0.01831 0.00000 0.01918 0.01924 2.25796 A59 2.18670 -0.03538 0.00000 -0.02945 -0.02939 2.15731 A60 1.59423 -0.00518 0.00000 -0.00314 -0.00297 1.59126 A61 1.89199 -0.00398 0.00000 -0.00490 -0.00484 1.88714 A62 1.85624 0.01265 0.00000 0.00924 0.00950 1.86574 A63 2.23468 0.00793 0.00000 0.01594 0.01594 2.25062 A64 2.19226 -0.02060 0.00000 -0.02519 -0.02546 2.16681 D1 -0.43359 0.00494 0.00000 -0.00812 -0.00811 -0.44170 D2 2.10557 0.01902 0.00000 0.01980 0.01967 2.12524 D3 3.11987 -0.00696 0.00000 -0.02041 -0.02031 3.09956 D4 -0.62415 0.00712 0.00000 0.00751 0.00747 -0.61669 D5 0.97185 -0.01355 0.00000 0.00631 0.00611 0.97796 D6 -3.10853 -0.00320 0.00000 -0.01544 -0.01563 -3.12416 D7 -0.67459 -0.01158 0.00000 0.00847 0.00847 -0.66612 D8 -1.21693 -0.00764 0.00000 -0.00439 -0.00393 -1.22085 D9 -2.56869 -0.00467 0.00000 0.01477 0.01457 -2.55413 D10 -0.36588 0.00567 0.00000 -0.00698 -0.00717 -0.37305 D11 2.06805 -0.00270 0.00000 0.01693 0.01693 2.08498 D12 1.52572 0.00123 0.00000 0.00408 0.00454 1.53025 D13 -0.73056 0.01718 0.00000 -0.01023 -0.01024 -0.74080 D14 -3.10865 0.00253 0.00000 -0.01706 -0.01709 -3.12574 D15 1.20402 0.00755 0.00000 -0.00917 -0.00917 1.19485 D16 1.64120 0.00603 0.00000 -0.00652 -0.00658 1.63462 D17 2.97251 0.00808 0.00000 -0.02933 -0.02937 2.94314 D18 0.59442 -0.00657 0.00000 -0.03616 -0.03622 0.55819 D19 -1.37609 -0.00156 0.00000 -0.02826 -0.02830 -1.40439 D20 -0.93892 -0.00307 0.00000 -0.02562 -0.02571 -0.96463 D21 0.98254 -0.00055 0.00000 -0.00064 -0.00088 0.98167 D22 2.98368 -0.00181 0.00000 0.00324 0.00324 2.98692 D23 -1.21111 -0.00676 0.00000 -0.00457 -0.00454 -1.21566 D24 -2.87264 0.00933 0.00000 0.00458 0.00436 -2.86828 D25 -0.87150 0.00807 0.00000 0.00845 0.00847 -0.86303 D26 1.21689 0.00312 0.00000 0.00064 0.00069 1.21758 D27 -0.88047 0.00247 0.00000 0.00343 0.00327 -0.87720 D28 1.12067 0.00121 0.00000 0.00731 0.00738 1.12805 D29 -3.07413 -0.00374 0.00000 -0.00051 -0.00040 -3.07453 D30 -0.93526 0.00311 0.00000 -0.00269 -0.00297 -0.93823 D31 1.06588 0.00185 0.00000 0.00119 0.00114 1.06702 D32 -3.12891 -0.00310 0.00000 -0.00663 -0.00664 -3.13555 D33 -0.94343 -0.01635 0.00000 -0.00377 -0.00387 -0.94730 D34 -2.92348 -0.00106 0.00000 0.00362 0.00354 -2.91994 D35 1.09199 -0.01520 0.00000 0.00443 0.00427 1.09626 D36 -0.88806 0.00009 0.00000 0.01181 0.01168 -0.87638 D37 -3.10407 -0.01345 0.00000 0.00318 0.00309 -3.10098 D38 1.19906 0.00184 0.00000 0.01056 0.01050 1.20956 D39 -0.34491 -0.00462 0.00000 0.02099 0.02092 -0.32399 D40 -2.91231 0.00553 0.00000 0.03689 0.03707 -2.87524 D41 1.27002 0.00925 0.00000 0.00315 0.00314 1.27317 D42 -2.26889 -0.01231 0.00000 0.00513 0.00504 -2.26385 D43 1.44689 -0.00215 0.00000 0.02103 0.02120 1.46808 D44 -0.65396 0.00157 0.00000 -0.01271 -0.01273 -0.66669 D45 1.94550 -0.01251 0.00000 0.00337 0.00330 1.94880 D46 -0.62190 -0.00236 0.00000 0.01927 0.01945 -0.60245 D47 -2.72275 0.00136 0.00000 -0.01447 -0.01447 -2.73722 D48 -0.50736 -0.00203 0.00000 -0.02638 -0.02613 -0.53349 D49 -2.78447 -0.00944 0.00000 -0.01990 -0.01989 -2.80436 D50 1.46536 -0.00568 0.00000 -0.01736 -0.01716 1.44819 D51 1.51318 -0.00368 0.00000 -0.01541 -0.01551 1.49767 D52 1.97741 -0.00368 0.00000 -0.02826 -0.02811 1.94930 D53 -0.29970 -0.01109 0.00000 -0.02178 -0.02187 -0.32157 D54 -2.33305 -0.00733 0.00000 -0.01924 -0.01915 -2.35220 D55 -2.28523 -0.00533 0.00000 -0.01730 -0.01750 -2.30273 D56 -2.42726 0.00236 0.00000 -0.02729 -0.02757 -2.45483 D57 1.57882 -0.00506 0.00000 -0.02081 -0.02133 1.55748 D58 -0.45454 -0.00130 0.00000 -0.01827 -0.01861 -0.47315 D59 -0.40672 0.00070 0.00000 -0.01632 -0.01696 -0.42367 D60 -1.46069 -0.00271 0.00000 0.01871 0.01884 -1.44185 D61 0.06774 -0.00217 0.00000 -0.01270 -0.01246 0.05529 D62 -1.86719 0.00181 0.00000 0.06630 0.06567 -1.80152 D63 -2.93624 -0.00318 0.00000 0.03797 0.03848 -2.89776 D64 0.52941 0.00271 0.00000 -0.00040 -0.00052 0.52889 D65 2.05784 0.00325 0.00000 -0.03182 -0.03181 2.02603 D66 0.12291 0.00723 0.00000 0.04718 0.04631 0.16921 D67 -0.94614 0.00225 0.00000 0.01886 0.01912 -0.92702 D68 2.68948 -0.00721 0.00000 -0.02316 -0.02314 2.66634 D69 -2.06527 -0.00667 0.00000 -0.05458 -0.05444 -2.11970 D70 2.28298 -0.00269 0.00000 0.02442 0.02369 2.30667 D71 1.21394 -0.00767 0.00000 -0.00390 -0.00350 1.21043 D72 2.04269 0.00932 0.00000 -0.01972 -0.01951 2.02318 D73 0.63876 0.01685 0.00000 -0.00903 -0.00895 0.62981 D74 2.67753 0.00590 0.00000 -0.02145 -0.02169 2.65584 D75 0.26869 0.00188 0.00000 0.00257 0.00266 0.27135 D76 -1.13524 0.00940 0.00000 0.01325 0.01322 -1.12202 D77 0.90352 -0.00154 0.00000 0.00083 0.00049 0.90401 D78 -1.76033 0.00210 0.00000 0.00875 0.00882 -1.75151 D79 3.11892 0.00962 0.00000 0.01943 0.01938 3.13830 D80 -1.12550 -0.00132 0.00000 0.00701 0.00664 -1.11886 D81 -0.54183 0.00478 0.00000 -0.01784 -0.01812 -0.55996 D82 1.42873 0.00777 0.00000 -0.01770 -0.01826 1.41048 D83 -0.88336 -0.00088 0.00000 -0.03947 -0.04029 -0.92364 D84 3.12399 -0.00479 0.00000 -0.00372 -0.00343 3.12055 D85 -1.18863 -0.00180 0.00000 -0.00359 -0.00357 -1.19220 D86 2.78246 -0.01045 0.00000 -0.02535 -0.02560 2.75687 D87 1.93133 0.00889 0.00000 0.00222 0.00261 1.93394 D88 -2.38129 0.01188 0.00000 0.00236 0.00248 -2.37881 D89 1.58981 0.00324 0.00000 -0.01941 -0.01955 1.57026 D90 -0.62760 0.00965 0.00000 0.03465 0.03419 -0.59341 D91 1.15055 0.00176 0.00000 0.00575 0.00569 1.15624 D92 2.42596 0.01005 0.00000 0.00426 0.00452 2.43048 D93 0.11306 -0.00264 0.00000 0.00724 0.00733 0.12039 D94 1.97045 -0.00408 0.00000 -0.00381 -0.00386 1.96659 D95 -1.19631 -0.00462 0.00000 -0.03361 -0.03377 -1.23008 D96 -0.85956 0.00292 0.00000 -0.00323 -0.00298 -0.86254 D97 0.99783 0.00148 0.00000 -0.01428 -0.01416 0.98366 D98 -2.16894 0.00094 0.00000 -0.04408 -0.04407 -2.21301 D99 -1.85111 0.00165 0.00000 0.01517 0.01519 -1.83591 D100 0.00628 0.00021 0.00000 0.00412 0.00400 0.01029 D101 3.12270 -0.00033 0.00000 -0.02568 -0.02590 3.09680 D102 1.32364 0.00024 0.00000 0.05668 0.05687 1.38050 D103 -3.10216 -0.00120 0.00000 0.04563 0.04568 -3.05648 D104 0.01426 -0.00174 0.00000 0.01583 0.01577 0.03003 D105 -2.07086 0.00613 0.00000 0.00620 0.00633 -2.06453 D106 1.06753 0.00162 0.00000 0.00341 0.00354 1.07107 D107 -0.00851 0.00155 0.00000 -0.00595 -0.00586 -0.01437 D108 3.12989 -0.00296 0.00000 -0.00873 -0.00865 3.12123 D109 3.10002 0.00326 0.00000 -0.04727 -0.04727 3.05275 D110 -0.04477 -0.00125 0.00000 -0.05006 -0.05006 -0.09484 D111 1.92797 -0.00289 0.00000 0.00951 0.00966 1.93763 D112 -1.21751 -0.00006 0.00000 0.00517 0.00521 -1.21230 D113 -0.00171 -0.00202 0.00000 -0.00083 -0.00079 -0.00249 D114 3.13600 0.00081 0.00000 -0.00517 -0.00524 3.13076 D115 -3.11827 -0.00173 0.00000 0.02866 0.02866 -3.08960 D116 0.01944 0.00110 0.00000 0.02432 0.02421 0.04365 D117 -0.93906 0.00479 0.00000 -0.01934 -0.01945 -0.95850 D118 -0.00371 0.00298 0.00000 -0.00293 -0.00291 -0.00662 D119 2.20628 0.00192 0.00000 -0.01531 -0.01544 2.19083 D120 -3.14156 0.00011 0.00000 0.00111 0.00109 -3.14047 D121 0.00726 -0.00277 0.00000 0.00532 0.00528 0.01254 D122 -3.13123 0.00153 0.00000 0.00793 0.00781 -3.12342 Item Value Threshold Converged? Maximum Force 0.075955 0.000450 NO RMS Force 0.011195 0.000300 NO Maximum Displacement 0.097551 0.001800 NO RMS Displacement 0.017553 0.001200 NO Predicted change in Energy=-6.335235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072968 0.756939 -0.822613 2 6 0 1.413106 -0.478557 -0.354473 3 6 0 0.467621 -1.366026 0.029978 4 6 0 -0.705685 -0.706528 0.880460 5 6 0 -1.287594 0.410478 0.037212 6 6 0 -0.124111 1.000544 -1.394213 7 1 0 1.885586 1.460545 -1.085995 8 1 0 2.312841 -0.971372 -0.764742 9 1 0 0.779204 -2.351292 0.418069 10 1 0 -1.461254 -1.530121 0.963875 11 1 0 -0.473737 -0.347103 1.910990 12 1 0 -1.920855 1.104671 0.624939 13 1 0 -1.887697 0.007835 -0.802557 14 1 0 -0.376046 1.995039 -1.780041 15 6 0 -0.821462 -0.626512 -2.635955 16 6 0 -0.474484 -1.817341 -2.105621 17 6 0 -1.699316 -2.526751 -1.666688 18 8 0 -2.805745 -1.676032 -1.968014 19 6 0 -2.297536 -0.479047 -2.562474 20 8 0 -2.988790 0.452103 -2.915067 21 8 0 -1.813147 -3.618953 -1.154405 22 1 0 -0.136809 0.084615 -3.113223 23 1 0 0.541022 -2.226225 -2.054732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364295 0.000000 3 C 2.366503 1.352533 0.000000 4 C 2.864576 2.462987 1.592138 0.000000 5 C 2.536057 2.870119 2.497358 1.515714 0.000000 6 C 1.348728 2.373149 2.824734 2.902837 1.936711 7 H 1.106698 2.125672 3.353434 3.908687 3.526089 8 H 2.127839 1.104858 2.047478 3.447946 3.939007 9 H 3.359567 2.122684 1.103834 2.263614 3.470459 10 H 3.852851 3.332533 2.149337 1.120780 2.157495 11 H 3.329232 2.951234 2.337213 1.115786 2.178838 12 H 3.343545 3.818528 3.487569 2.195990 1.108308 13 H 3.054029 3.366401 2.850988 2.177157 1.107907 14 H 2.132885 3.369271 3.909565 3.805968 2.577627 15 C 2.964964 3.196927 3.052181 3.519230 2.904901 16 C 3.266135 2.902043 2.377399 3.194376 3.196257 17 C 4.379571 3.950212 2.986900 3.284582 3.420542 18 O 4.719715 4.672919 3.847467 3.669332 3.267911 19 C 3.989370 4.317885 3.892766 3.799938 2.927389 20 O 4.579211 5.176820 4.891386 4.578321 3.407602 21 O 5.252445 4.572820 3.417652 3.721473 4.234675 22 H 2.676280 3.214047 3.514172 4.110842 3.369826 23 H 3.271140 2.589547 2.256401 3.532578 3.830440 6 7 8 9 10 6 C 0.000000 7 H 2.084581 0.000000 8 H 3.197409 2.489975 0.000000 9 H 3.916013 4.244572 2.378080 0.000000 10 H 3.708476 4.934307 4.188569 2.447832 0.000000 11 H 3.586469 4.220890 3.913345 2.795613 1.808797 12 H 2.704830 4.188428 4.915826 4.390535 2.695966 13 H 2.108498 4.053192 4.313328 3.764010 2.380639 14 H 1.096063 2.425358 4.130441 5.005685 4.597119 15 C 2.162299 3.753171 3.666637 3.855394 3.766247 16 C 2.927344 4.165826 3.206681 2.868074 3.236976 17 C 3.872638 5.393260 4.396603 3.243465 2.823085 18 O 3.832033 5.711801 5.305124 4.359041 3.228765 19 C 2.877117 4.841541 4.972907 4.674962 3.773494 20 O 3.289403 5.303019 5.895547 5.759046 4.616142 21 O 4.924439 6.283837 4.917855 3.286323 2.995689 22 H 1.947841 3.176936 3.554049 4.386656 4.580857 23 H 3.360168 4.042101 2.525485 2.487392 3.688585 11 12 13 14 15 11 H 0.000000 12 H 2.419860 0.000000 13 H 3.080357 1.800526 0.000000 14 H 4.372514 2.993847 2.681332 0.000000 15 C 4.568773 3.852153 2.213730 2.793478 0.000000 16 C 4.277238 4.252775 2.650739 3.827524 1.348971 17 C 4.364939 4.299751 2.684462 4.712800 2.306732 18 O 4.717095 3.903683 2.244217 4.406307 2.342011 19 C 4.832756 3.579057 1.871451 3.228843 1.485241 20 O 5.500459 3.754727 2.423320 3.239656 2.436930 21 O 4.679280 5.048790 3.644577 5.828686 3.483264 22 H 5.053970 4.265816 2.900117 2.341865 1.096465 23 H 4.504197 4.933188 3.529538 4.328457 2.180198 16 17 18 19 20 16 C 0.000000 17 C 1.481937 0.000000 18 O 2.339591 1.427833 0.000000 19 C 2.307220 2.313740 1.429837 0.000000 20 O 3.482430 3.477753 2.336530 1.212103 0.000000 21 O 2.437752 1.211733 2.328551 3.475097 4.588634 22 H 2.178697 3.369439 3.396262 2.299952 2.882379 23 H 1.095914 2.293471 3.392799 3.371623 4.513667 21 22 23 21 O 0.000000 22 H 4.512592 0.000000 23 H 2.879651 2.630558 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 -2.411598 -0.783996 -0.521075 2 6 0 -2.386160 0.573490 -0.654812 3 6 0 -1.473364 1.324536 0.002513 4 6 0 -1.252353 0.868155 1.511743 5 6 0 -0.861258 -0.595823 1.477079 6 6 0 -1.313966 -1.489768 -0.180258 7 1 0 -3.203856 -1.348707 -1.048530 8 1 0 -2.677609 1.015920 -1.624360 9 1 0 -1.491307 2.421718 -0.117150 10 1 0 -0.367491 1.472896 1.839545 11 1 0 -2.077353 1.041994 2.242588 12 1 0 -0.944575 -1.084400 2.468390 13 1 0 0.173728 -0.725512 1.103659 14 1 0 -1.346958 -2.581826 -0.092650 15 6 0 0.498624 -0.735087 -1.086078 16 6 0 0.470244 0.611211 -1.166069 17 6 0 1.498256 1.171577 -0.257597 18 8 0 2.143390 0.066478 0.375857 19 6 0 1.540479 -1.136855 -0.106762 20 8 0 1.856657 -2.249299 0.256133 21 8 0 1.793030 2.328604 -0.050975 22 1 0 -0.094961 -1.424521 -1.698103 23 1 0 -0.167662 1.201538 -1.833614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1751433 0.8380543 0.6421827 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.4387058050 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.109838976023 A.U. after 20 cycles Convg = 0.6464D-08 -V/T = 1.0008 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 0.020585506 0.059943665 -0.049569049 2 6 0.013266284 -0.071018895 -0.011370955 3 6 -0.026716326 0.025870342 0.103187554 4 6 0.015487222 -0.012124670 -0.061896300 5 6 0.013194535 -0.014858151 -0.049004180 6 6 -0.045466692 0.036298151 0.118417768 7 1 0.007531111 0.000507858 0.001439353 8 1 0.016408395 0.009126694 0.008510919 9 1 -0.009650520 -0.005032166 -0.012439039 10 1 -0.004928893 0.001566333 0.003756903 11 1 0.012891226 -0.004436188 -0.006092224 12 1 0.019552873 0.014028779 -0.007665587 13 1 -0.017082414 -0.002123756 0.022869559 14 1 -0.009989714 -0.010887402 -0.007306835 15 6 0.014433805 0.014322651 -0.023690960 16 6 0.020418080 -0.018363738 0.008425616 17 6 0.008434901 0.021755081 -0.012419179 18 8 -0.005506501 -0.002052436 -0.002239375 19 6 0.013025388 -0.020058924 -0.005003696 20 8 -0.023611926 -0.002846831 0.000071139 21 8 -0.020595756 -0.007386078 0.005309966 22 1 -0.006119967 -0.004208381 -0.017663359 23 1 -0.005560620 -0.008021937 -0.005628039 ------------------------------------------------------------------- Cartesian Forces: Max 0.118417768 RMS 0.028419065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060972711 RMS 0.009565512 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.02030 -0.00531 0.00007 0.00266 0.00527 Eigenvalues --- 0.00641 0.00770 0.00804 0.00822 0.00952 Eigenvalues --- 0.00982 0.01123 0.01384 0.01442 0.01604 Eigenvalues --- 0.01810 0.01835 0.01878 0.02280 0.02708 Eigenvalues --- 0.02789 0.02842 0.03035 0.03219 0.03259 Eigenvalues --- 0.03377 0.03639 0.03799 0.04511 0.04883 Eigenvalues --- 0.05360 0.06189 0.07158 0.07397 0.07985 Eigenvalues --- 0.09271 0.10070 0.11575 0.12633 0.13141 Eigenvalues --- 0.15506 0.17730 0.18867 0.23184 0.24939 Eigenvalues --- 0.28111 0.29924 0.31403 0.32210 0.32426 Eigenvalues --- 0.33915 0.34365 0.34876 0.35211 0.35839 Eigenvalues --- 0.36949 0.41576 0.58010 0.65093 0.67124 Eigenvalues --- 0.77853 0.83575 1.212551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R17 R19 A48 D72 1 0.56788 -0.29402 0.18001 0.16086 -0.15409 D102 D109 A28 R8 D110 1 0.15144 -0.13831 -0.13810 -0.12964 -0.12758 RFO step: Lambda0=5.007538209D-02 Lambda=-6.95328719D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.230 Iteration 1 RMS(Cart)= 0.01629317 RMS(Int)= 0.00042497 Iteration 2 RMS(Cart)= 0.00025995 RMS(Int)= 0.00025336 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00025336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57814 0.06097 0.00000 0.01460 0.01454 2.59269 R2 2.54873 0.01999 0.00000 0.00887 0.00884 2.55757 R3 2.09136 0.00551 0.00000 0.00144 0.00144 2.09279 R4 2.55592 0.01831 0.00000 0.01016 0.01014 2.56606 R5 2.08788 0.00613 0.00000 -0.00003 -0.00003 2.08785 R6 3.00870 -0.04800 0.00000 -0.03310 -0.03312 2.97559 R7 2.08594 -0.00261 0.00000 -0.00024 -0.00024 2.08570 R8 4.49263 0.00825 0.00000 -0.05841 -0.05833 4.43431 R9 4.26398 0.00528 0.00000 0.00457 0.00435 4.26833 R10 2.86428 -0.00031 0.00000 -0.01421 -0.01421 2.85008 R11 2.11797 0.00245 0.00000 0.00379 0.00379 2.12176 R12 2.10853 -0.00438 0.00000 0.00041 0.00041 2.10894 R13 3.65985 -0.03884 0.00000 0.05882 0.05865 3.71850 R14 2.09440 -0.00645 0.00000 -0.00506 -0.00506 2.08934 R15 2.09364 -0.00334 0.00000 -0.00668 -0.00625 2.08739 R16 2.07126 -0.00501 0.00000 -0.00442 -0.00442 2.06684 R17 4.08615 0.01906 0.00000 -0.08039 -0.08063 4.00552 R18 3.68089 0.02024 0.00000 0.04116 0.04083 3.72172 R19 4.18334 -0.00778 0.00000 0.04217 0.04251 4.22586 R20 4.24096 0.00314 0.00000 -0.03879 -0.03830 4.20265 R21 3.53653 0.00027 0.00000 0.00607 0.00642 3.54294 R22 4.57941 0.00621 0.00000 0.00967 0.00915 4.58856 R23 2.54918 0.02815 0.00000 0.01838 0.01867 2.56786 R24 2.80670 0.00892 0.00000 0.00396 0.00380 2.81050 R25 2.07202 -0.00070 0.00000 -0.00374 -0.00311 2.06891 R26 2.80046 0.00984 0.00000 -0.00121 -0.00141 2.79905 R27 2.07098 -0.00186 0.00000 -0.00329 -0.00319 2.06779 R28 2.69821 -0.01191 0.00000 -0.00531 -0.00565 2.69256 R29 2.28984 0.01084 0.00000 0.00314 0.00314 2.29298 R30 2.70200 -0.00811 0.00000 -0.00700 -0.00753 2.69447 R31 2.29054 0.00741 0.00000 0.00304 0.00371 2.29425 A1 2.12972 -0.00586 0.00000 -0.00003 -0.00013 2.12959 A2 2.06502 -0.00135 0.00000 -0.00434 -0.00437 2.06065 A3 2.02197 0.01013 0.00000 0.00924 0.00925 2.03122 A4 2.11468 -0.01427 0.00000 -0.00676 -0.00679 2.10789 A5 2.07093 0.00194 0.00000 -0.00120 -0.00140 2.06953 A6 1.96291 0.01636 0.00000 0.02093 0.02086 1.98377 A7 1.97708 0.00342 0.00000 0.00602 0.00601 1.98309 A8 2.08092 -0.00131 0.00000 -0.00049 -0.00054 2.08038 A9 1.71756 0.00020 0.00000 -0.00726 -0.00735 1.71021 A10 1.53557 0.00029 0.00000 -0.00706 -0.00698 1.52859 A11 1.97136 0.00655 0.00000 -0.00003 0.00000 1.97136 A12 1.84050 -0.00869 0.00000 0.00204 0.00213 1.84264 A13 2.31232 -0.00994 0.00000 0.00537 0.00526 2.31759 A14 1.83200 -0.00385 0.00000 -0.00205 -0.00205 1.82995 A15 1.54617 -0.00345 0.00000 -0.00658 -0.00657 1.53960 A16 1.86607 0.02302 0.00000 0.01813 0.01812 1.88419 A17 1.80511 0.00052 0.00000 0.00697 0.00698 1.81209 A18 2.06417 -0.01864 0.00000 -0.02755 -0.02759 2.03658 A19 1.90089 -0.00899 0.00000 -0.00468 -0.00476 1.89613 A20 1.93504 -0.00110 0.00000 0.00527 0.00538 1.94043 A21 1.88400 0.00492 0.00000 0.00254 0.00252 1.88652 A22 1.98786 0.00006 0.00000 -0.01202 -0.01217 1.97569 A23 1.96701 0.00878 0.00000 0.02311 0.02285 1.98987 A24 1.94101 -0.00855 0.00000 0.00515 0.00533 1.94634 A25 2.14642 -0.01253 0.00000 -0.01841 -0.01816 2.12826 A26 1.44638 0.01394 0.00000 -0.01271 -0.01264 1.43374 A27 1.89663 -0.00199 0.00000 0.01057 0.00993 1.90656 A28 1.73649 0.00880 0.00000 -0.01359 -0.01350 1.72299 A29 2.11423 0.00011 0.00000 0.00883 0.00870 2.12293 A30 1.97546 -0.00350 0.00000 0.00547 0.00555 1.98102 A31 1.87012 -0.00402 0.00000 0.00829 0.00821 1.87833 A32 1.98071 0.00134 0.00000 -0.00971 -0.00966 1.97105 A33 1.57224 -0.00334 0.00000 0.01146 0.01151 1.58375 A34 2.10028 -0.00640 0.00000 0.01904 0.01843 2.11871 A35 1.98937 -0.00208 0.00000 -0.00515 -0.00529 1.98408 A36 1.68555 -0.00145 0.00000 -0.00797 -0.00741 1.67814 A37 2.06123 -0.00783 0.00000 -0.01718 -0.01710 2.04412 A38 2.66354 0.00540 0.00000 -0.01403 -0.01469 2.64885 A39 2.75440 -0.00370 0.00000 -0.01693 -0.01718 2.73723 A40 2.56854 0.00148 0.00000 0.01602 0.01642 2.58496 A41 1.10619 0.00561 0.00000 0.00281 0.00247 1.10866 A42 1.10337 0.00603 0.00000 -0.00073 -0.00062 1.10275 A43 1.04601 -0.00684 0.00000 -0.00488 -0.00506 1.04096 A44 1.00523 -0.00355 0.00000 0.01085 0.01057 1.01580 A45 1.93428 -0.00117 0.00000 -0.00693 -0.00700 1.92727 A46 1.78994 0.00121 0.00000 0.00082 0.00094 1.79088 A47 1.62207 -0.00380 0.00000 -0.01394 -0.01380 1.60827 A48 2.06621 -0.00327 0.00000 0.05878 0.05846 2.12467 A49 1.90057 -0.00786 0.00000 -0.00756 -0.00792 1.89264 A50 2.19327 0.00966 0.00000 0.00294 0.00198 2.19525 A51 2.18671 -0.00177 0.00000 0.00068 0.00049 2.18720 A52 1.86241 0.00160 0.00000 0.01527 0.01530 1.87772 A53 1.72373 0.00320 0.00000 -0.01168 -0.01175 1.71197 A54 1.90333 -0.01318 0.00000 -0.00575 -0.00563 1.89770 A55 2.19686 0.01256 0.00000 0.00559 0.00508 2.20194 A56 2.18158 0.00059 0.00000 -0.00173 -0.00197 2.17961 A57 1.86788 0.01407 0.00000 0.00892 0.00883 1.87671 A58 2.25796 0.01558 0.00000 0.01817 0.01821 2.27616 A59 2.15731 -0.02963 0.00000 -0.02712 -0.02708 2.13024 A60 1.59126 -0.00455 0.00000 -0.00147 -0.00127 1.58999 A61 1.88714 -0.00335 0.00000 -0.00382 -0.00370 1.88344 A62 1.86574 0.01035 0.00000 0.00819 0.00841 1.87415 A63 2.25062 0.00709 0.00000 0.01475 0.01476 2.26538 A64 2.16681 -0.01746 0.00000 -0.02295 -0.02318 2.14362 D1 -0.44170 0.00440 0.00000 -0.00192 -0.00191 -0.44361 D2 2.12524 0.01756 0.00000 0.03003 0.02987 2.15511 D3 3.09956 -0.00631 0.00000 -0.01795 -0.01784 3.08173 D4 -0.61669 0.00685 0.00000 0.01399 0.01395 -0.60274 D5 0.97796 -0.01171 0.00000 0.00716 0.00702 0.98497 D6 -3.12416 -0.00235 0.00000 -0.01179 -0.01189 -3.13605 D7 -0.66612 -0.01121 0.00000 -0.00060 -0.00078 -0.66690 D8 -1.22085 -0.00716 0.00000 -0.01112 -0.01054 -1.23140 D9 -2.55413 -0.00359 0.00000 0.01998 0.01982 -2.53430 D10 -0.37305 0.00577 0.00000 0.00103 0.00091 -0.37214 D11 2.08498 -0.00309 0.00000 0.01222 0.01202 2.09701 D12 1.53025 0.00096 0.00000 0.00170 0.00226 1.53251 D13 -0.74080 0.01587 0.00000 -0.00845 -0.00846 -0.74926 D14 -3.12574 0.00216 0.00000 -0.01546 -0.01549 -3.14123 D15 1.19485 0.00721 0.00000 -0.00795 -0.00793 1.18692 D16 1.63462 0.00588 0.00000 -0.00398 -0.00406 1.63056 D17 2.94314 0.00707 0.00000 -0.03257 -0.03261 2.91053 D18 0.55819 -0.00664 0.00000 -0.03957 -0.03964 0.51855 D19 -1.40439 -0.00159 0.00000 -0.03207 -0.03209 -1.43648 D20 -0.96463 -0.00292 0.00000 -0.02809 -0.02822 -0.99285 D21 0.98167 -0.00139 0.00000 -0.00111 -0.00125 0.98042 D22 2.98692 -0.00192 0.00000 0.00408 0.00411 2.99102 D23 -1.21566 -0.00597 0.00000 -0.00328 -0.00323 -1.21889 D24 -2.86828 0.00804 0.00000 0.00502 0.00488 -2.86340 D25 -0.86303 0.00751 0.00000 0.01022 0.01023 -0.85280 D26 1.21758 0.00346 0.00000 0.00286 0.00289 1.22047 D27 -0.87720 0.00157 0.00000 0.00377 0.00369 -0.87351 D28 1.12805 0.00103 0.00000 0.00896 0.00905 1.13709 D29 -3.07453 -0.00302 0.00000 0.00160 0.00171 -3.07282 D30 -0.93823 0.00215 0.00000 -0.00108 -0.00128 -0.93951 D31 1.06702 0.00162 0.00000 0.00412 0.00407 1.07109 D32 -3.13555 -0.00244 0.00000 -0.00324 -0.00327 -3.13882 D33 -0.94730 -0.01386 0.00000 -0.00359 -0.00374 -0.95103 D34 -2.91994 -0.00128 0.00000 0.00271 0.00260 -2.91734 D35 1.09626 -0.01275 0.00000 0.00075 0.00058 1.09684 D36 -0.87638 -0.00017 0.00000 0.00705 0.00691 -0.86947 D37 -3.10098 -0.01114 0.00000 0.00070 0.00060 -3.10038 D38 1.20956 0.00144 0.00000 0.00700 0.00694 1.21650 D39 -0.32399 -0.00362 0.00000 0.01966 0.01959 -0.30440 D40 -2.87524 0.00619 0.00000 0.03671 0.03686 -2.83838 D41 1.27317 0.00876 0.00000 0.00238 0.00241 1.27558 D42 -2.26385 -0.01127 0.00000 0.00497 0.00489 -2.25896 D43 1.46808 -0.00145 0.00000 0.02202 0.02216 1.49024 D44 -0.66669 0.00112 0.00000 -0.01230 -0.01229 -0.67898 D45 1.94880 -0.01105 0.00000 0.00162 0.00155 1.95035 D46 -0.60245 -0.00124 0.00000 0.01867 0.01882 -0.58363 D47 -2.73722 0.00133 0.00000 -0.01565 -0.01563 -2.75285 D48 -0.53349 -0.00089 0.00000 -0.02450 -0.02432 -0.55781 D49 -2.80436 -0.00804 0.00000 -0.02011 -0.02014 -2.82450 D50 1.44819 -0.00440 0.00000 -0.01785 -0.01769 1.43051 D51 1.49767 -0.00250 0.00000 -0.01504 -0.01527 1.48240 D52 1.94930 -0.00309 0.00000 -0.02747 -0.02733 1.92196 D53 -0.32157 -0.01025 0.00000 -0.02308 -0.02315 -0.34473 D54 -2.35220 -0.00660 0.00000 -0.02082 -0.02070 -2.37290 D55 -2.30273 -0.00470 0.00000 -0.01801 -0.01828 -2.32101 D56 -2.45483 0.00253 0.00000 -0.02438 -0.02464 -2.47947 D57 1.55748 -0.00463 0.00000 -0.01999 -0.02046 1.53702 D58 -0.47315 -0.00098 0.00000 -0.01773 -0.01801 -0.49115 D59 -0.42367 0.00092 0.00000 -0.01492 -0.01559 -0.43926 D60 -1.44185 -0.00247 0.00000 0.01491 0.01492 -1.42693 D61 0.05529 -0.00280 0.00000 -0.01698 -0.01668 0.03861 D62 -1.80152 0.00115 0.00000 0.05793 0.05729 -1.74423 D63 -2.89776 -0.00260 0.00000 0.03629 0.03679 -2.86097 D64 0.52889 0.00250 0.00000 -0.00252 -0.00271 0.52618 D65 2.02603 0.00216 0.00000 -0.03441 -0.03431 1.99171 D66 0.16921 0.00612 0.00000 0.04050 0.03966 0.20888 D67 -0.92702 0.00237 0.00000 0.01886 0.01916 -0.90786 D68 2.66634 -0.00641 0.00000 -0.02537 -0.02545 2.64090 D69 -2.11970 -0.00675 0.00000 -0.05726 -0.05705 -2.17675 D70 2.30667 -0.00279 0.00000 0.01765 0.01693 2.32360 D71 1.21043 -0.00654 0.00000 -0.00399 -0.00357 1.20686 D72 2.02318 0.00959 0.00000 -0.00581 -0.00558 2.01760 D73 0.62981 0.01542 0.00000 0.00175 0.00189 0.63170 D74 2.65584 0.00648 0.00000 -0.00956 -0.00975 2.64609 D75 0.27135 0.00172 0.00000 0.00358 0.00365 0.27500 D76 -1.12202 0.00755 0.00000 0.01114 0.01111 -1.11091 D77 0.90401 -0.00138 0.00000 -0.00016 -0.00053 0.90348 D78 -1.75151 0.00233 0.00000 0.00987 0.00990 -1.74161 D79 3.13830 0.00816 0.00000 0.01742 0.01737 -3.12751 D80 -1.11886 -0.00077 0.00000 0.00612 0.00573 -1.11312 D81 -0.55996 0.00439 0.00000 -0.01439 -0.01457 -0.57453 D82 1.41048 0.00628 0.00000 -0.01573 -0.01613 1.39435 D83 -0.92364 -0.00112 0.00000 -0.04294 -0.04387 -0.96751 D84 3.12055 -0.00353 0.00000 -0.00044 -0.00012 3.12043 D85 -1.19220 -0.00164 0.00000 -0.00178 -0.00168 -1.19388 D86 2.75687 -0.00904 0.00000 -0.02899 -0.02942 2.72745 D87 1.93394 0.00842 0.00000 0.00598 0.00643 1.94037 D88 -2.37881 0.01030 0.00000 0.00464 0.00487 -2.37394 D89 1.57026 0.00290 0.00000 -0.02257 -0.02287 1.54739 D90 -0.59341 0.00877 0.00000 0.03394 0.03345 -0.55997 D91 1.15624 0.00133 0.00000 0.00399 0.00400 1.16025 D92 2.43048 0.00844 0.00000 0.00353 0.00387 2.43435 D93 0.12039 -0.00277 0.00000 0.00238 0.00244 0.12283 D94 1.96659 -0.00384 0.00000 -0.00644 -0.00650 1.96009 D95 -1.23008 -0.00458 0.00000 -0.04318 -0.04334 -1.27342 D96 -0.86254 0.00246 0.00000 -0.00484 -0.00459 -0.86713 D97 0.98366 0.00140 0.00000 -0.01367 -0.01353 0.97013 D98 -2.21301 0.00066 0.00000 -0.05041 -0.05038 -2.26339 D99 -1.83591 0.00071 0.00000 0.00919 0.00923 -1.82668 D100 0.01029 -0.00035 0.00000 0.00037 0.00029 0.01058 D101 3.09680 -0.00109 0.00000 -0.03637 -0.03655 3.06025 D102 1.38050 0.00044 0.00000 0.06513 0.06523 1.44574 D103 -3.05648 -0.00063 0.00000 0.05630 0.05629 -3.00019 D104 0.03003 -0.00137 0.00000 0.01956 0.01945 0.04948 D105 -2.06453 0.00593 0.00000 0.00948 0.00968 -2.05485 D106 1.07107 0.00190 0.00000 0.00739 0.00754 1.07861 D107 -0.01437 0.00184 0.00000 -0.00126 -0.00119 -0.01555 D108 3.12123 -0.00220 0.00000 -0.00335 -0.00332 3.11791 D109 3.05275 0.00272 0.00000 -0.05681 -0.05678 2.99597 D110 -0.09484 -0.00131 0.00000 -0.05890 -0.05892 -0.15376 D111 1.93763 -0.00225 0.00000 0.01060 0.01071 1.94834 D112 -1.21230 0.00008 0.00000 0.00594 0.00596 -1.20634 D113 -0.00249 -0.00144 0.00000 0.00054 0.00059 -0.00191 D114 3.13076 0.00089 0.00000 -0.00411 -0.00416 3.12659 D115 -3.08960 -0.00118 0.00000 0.03660 0.03657 -3.05303 D116 0.04365 0.00115 0.00000 0.03194 0.03182 0.07547 D117 -0.95850 0.00422 0.00000 -0.01618 -0.01625 -0.97475 D118 -0.00662 0.00261 0.00000 -0.00131 -0.00131 -0.00793 D119 2.19083 0.00181 0.00000 -0.01211 -0.01223 2.17860 D120 -3.14047 0.00019 0.00000 0.00275 0.00271 -3.13776 D121 0.01254 -0.00269 0.00000 0.00161 0.00157 0.01411 D122 -3.12342 0.00101 0.00000 0.00342 0.00337 -3.12005 Item Value Threshold Converged? Maximum Force 0.060973 0.000450 NO RMS Force 0.009566 0.000300 NO Maximum Displacement 0.092877 0.001800 NO RMS Displacement 0.016258 0.001200 NO Predicted change in Energy=-5.902915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065969 0.754673 -0.832708 2 6 0 1.410421 -0.483662 -0.352873 3 6 0 0.456045 -1.370711 0.029496 4 6 0 -0.708790 -0.722195 0.867348 5 6 0 -1.301530 0.398138 0.049934 6 6 0 -0.131698 0.989914 -1.417485 7 1 0 1.880680 1.463868 -1.077152 8 1 0 2.331882 -0.960164 -0.733049 9 1 0 0.762423 -2.359624 0.412051 10 1 0 -1.468146 -1.544845 0.952621 11 1 0 -0.453528 -0.378053 1.897818 12 1 0 -1.909073 1.110994 0.637426 13 1 0 -1.905534 0.011124 -0.790031 14 1 0 -0.397822 1.978448 -1.802467 15 6 0 -0.805809 -0.608018 -2.636103 16 6 0 -0.456103 -1.801737 -2.089093 17 6 0 -1.685094 -2.501288 -1.648473 18 8 0 -2.792407 -1.660090 -1.958981 19 6 0 -2.284911 -0.471613 -2.561495 20 8 0 -2.999591 0.444308 -2.914027 21 8 0 -1.827950 -3.587761 -1.127427 22 1 0 -0.132806 0.076626 -3.162371 23 1 0 0.551453 -2.227422 -2.058250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371991 0.000000 3 C 2.373322 1.357901 0.000000 4 C 2.867246 2.457009 1.574614 0.000000 5 C 2.551710 2.880017 2.493655 1.508196 0.000000 6 C 1.353406 2.383895 2.830503 2.912870 1.967745 7 H 1.107459 2.130398 3.359924 3.907084 3.540136 8 H 2.133807 1.104843 2.066105 3.444356 3.957237 9 H 3.367553 2.127027 1.103705 2.247874 3.463565 10 H 3.859653 3.334152 2.141260 1.122785 2.148904 11 H 3.323809 2.924221 2.302894 1.116002 2.176294 12 H 3.337534 3.813484 3.481699 2.203209 1.105631 13 H 3.063415 3.381046 2.856247 2.171833 1.104601 14 H 2.140267 3.381279 3.911783 3.810261 2.597201 15 C 2.934742 3.184380 3.046210 3.506653 2.910821 16 C 3.229619 2.869790 2.346533 3.157499 3.182708 17 C 4.339942 3.915559 2.945889 3.232290 3.382068 18 O 4.688991 4.650519 3.819716 3.634453 3.239561 19 C 3.964957 4.305071 3.877429 3.782052 2.922853 20 O 4.577880 5.183516 4.888767 4.572450 3.416227 21 O 5.226697 4.552188 3.386801 3.666485 4.189355 22 H 2.706315 3.254036 3.553807 4.148314 3.433393 23 H 3.264900 2.585892 2.258704 3.523215 3.843378 6 7 8 9 10 6 C 0.000000 7 H 2.095262 0.000000 8 H 3.215662 2.489562 0.000000 9 H 3.919956 4.252919 2.394357 0.000000 10 H 3.718669 4.938316 4.198041 2.435470 0.000000 11 H 3.600853 4.206144 3.875413 2.759106 1.812250 12 H 2.719629 4.174509 4.914632 4.385531 2.710581 13 H 2.120901 4.065503 4.347682 3.766091 2.376801 14 H 1.093724 2.445904 4.150949 5.006908 4.598880 15 C 2.119632 3.733666 3.686560 3.849509 3.767661 16 C 2.889570 4.141106 3.212470 2.837563 3.215936 17 C 3.828170 5.363172 4.398768 3.202524 2.779845 18 O 3.794089 5.689857 5.315181 4.329891 3.200684 19 C 2.842736 4.827164 4.989657 4.657553 3.764033 20 O 3.280569 5.313253 5.929064 5.751310 4.610100 21 O 4.890451 6.267010 4.935990 3.253973 2.937612 22 H 1.969448 3.213519 3.612648 4.417379 4.620115 23 H 3.350899 4.044134 2.555783 2.482815 3.689178 11 12 13 14 15 11 H 0.000000 12 H 2.434022 0.000000 13 H 3.079661 1.802044 0.000000 14 H 4.387290 2.998238 2.677421 0.000000 15 C 4.553397 3.858521 2.236227 2.747946 0.000000 16 C 4.233479 4.246061 2.659863 3.791484 1.358853 17 C 4.312895 4.280664 2.664156 4.663563 2.309335 18 O 4.689230 3.898784 2.223948 4.358611 2.347748 19 C 4.821638 3.588732 1.874846 3.184341 1.487251 20 O 5.505685 3.774456 2.428161 3.218439 2.448940 21 O 4.619889 5.019919 3.615498 5.786504 3.492813 22 H 5.090688 4.320127 2.962238 2.352977 1.094819 23 H 4.481142 4.946300 3.557563 4.319247 2.190558 16 17 18 19 20 16 C 0.000000 17 C 1.481193 0.000000 18 O 2.344208 1.424842 0.000000 19 C 2.310180 2.304988 1.425851 0.000000 20 O 3.492071 3.464977 2.320242 1.214066 0.000000 21 O 2.448805 1.213392 2.310320 3.460598 4.563141 22 H 2.187395 3.368549 3.396735 2.300690 2.900917 23 H 1.094225 2.290210 3.393100 3.373586 4.525528 21 22 23 21 O 0.000000 22 H 4.521310 0.000000 23 H 2.894566 2.644982 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 -2.387345 -0.834321 -0.498828 2 6 0 -2.394436 0.529750 -0.645866 3 6 0 -1.482189 1.302666 -0.002203 4 6 0 -1.238085 0.877068 1.494022 5 6 0 -0.827211 -0.574051 1.503537 6 6 0 -1.264905 -1.514578 -0.168544 7 1 0 -3.186596 -1.416338 -0.997746 8 1 0 -2.738782 0.956080 -1.605213 9 1 0 -1.511940 2.397474 -0.138861 10 1 0 -0.359780 1.500814 1.810509 11 1 0 -2.072540 1.064534 2.210961 12 1 0 -0.921947 -1.061988 2.491141 13 1 0 0.203958 -0.705607 1.130005 14 1 0 -1.265197 -2.602696 -0.057944 15 6 0 0.486536 -0.752818 -1.087794 16 6 0 0.425083 0.601789 -1.175791 17 6 0 1.448452 1.183724 -0.276903 18 8 0 2.126379 0.103177 0.357925 19 6 0 1.548755 -1.113108 -0.111169 20 8 0 1.911256 -2.205579 0.274911 21 8 0 1.740675 2.341829 -0.063083 22 1 0 -0.056192 -1.460772 -1.722520 23 1 0 -0.205402 1.176358 -1.861129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1786733 0.8463505 0.6484636 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.2001950046 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.103866136829 A.U. after 15 cycles Convg = 0.5707D-08 -V/T = 1.0007 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 0.021586564 0.047361155 -0.044633953 2 6 0.009482227 -0.057762209 -0.014312553 3 6 -0.021688533 0.024319931 0.091449630 4 6 0.012226546 -0.011788111 -0.054228548 5 6 0.013513812 -0.011500449 -0.048314999 6 6 -0.043260979 0.028785533 0.112733897 7 1 0.006046093 0.000163107 0.001395667 8 1 0.014032294 0.008736751 0.009361357 9 1 -0.008496297 -0.005019902 -0.011959162 10 1 -0.004487307 0.001639690 0.004047762 11 1 0.010890028 -0.003653360 -0.005059151 12 1 0.018679612 0.013167673 -0.006380768 13 1 -0.017529754 -0.001865028 0.021391664 14 1 -0.009257009 -0.009649056 -0.007205296 15 6 0.014574940 0.014294014 -0.017766189 16 6 0.016520513 -0.015241460 0.009217602 17 6 0.007966524 0.016146631 -0.010610028 18 8 -0.004064354 -0.001231423 -0.002957401 19 6 0.009845716 -0.015040478 -0.006682859 20 8 -0.018955097 -0.004109031 0.000263607 21 8 -0.017181571 -0.005536525 0.004444353 22 1 -0.005548931 -0.004614998 -0.018167126 23 1 -0.004895036 -0.007602456 -0.006027505 ------------------------------------------------------------------- Cartesian Forces: Max 0.112733897 RMS 0.025486429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047609426 RMS 0.008206297 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 2 3 4 Eigenvalues --- -0.02288 -0.00763 0.00011 0.00269 0.00525 Eigenvalues --- 0.00647 0.00770 0.00805 0.00827 0.00948 Eigenvalues --- 0.00981 0.01125 0.01394 0.01479 0.01614 Eigenvalues --- 0.01818 0.01854 0.01877 0.02286 0.02757 Eigenvalues --- 0.02783 0.02847 0.03025 0.03207 0.03249 Eigenvalues --- 0.03373 0.03632 0.03798 0.04559 0.04879 Eigenvalues --- 0.05385 0.06178 0.07143 0.07391 0.07968 Eigenvalues --- 0.09262 0.10056 0.11572 0.12621 0.13147 Eigenvalues --- 0.15520 0.17706 0.18846 0.23131 0.24933 Eigenvalues --- 0.28096 0.29837 0.31324 0.32187 0.32404 Eigenvalues --- 0.33910 0.34364 0.34875 0.35210 0.35839 Eigenvalues --- 0.36946 0.41566 0.57998 0.65087 0.67109 Eigenvalues --- 0.77746 0.83479 1.212501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R17 R8 D102 A48 1 0.48338 -0.36841 -0.20025 0.18199 0.18118 D109 D103 D110 R19 D98 1 -0.16806 0.15949 -0.15479 0.14915 -0.12902 RFO step: Lambda0=4.036318539D-02 Lambda=-6.53375093D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.239 Iteration 1 RMS(Cart)= 0.01537507 RMS(Int)= 0.00040419 Iteration 2 RMS(Cart)= 0.00025825 RMS(Int)= 0.00024148 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00024148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59269 0.04761 0.00000 0.00846 0.00838 2.60107 R2 2.55757 0.01710 0.00000 0.01334 0.01327 2.57083 R3 2.09279 0.00424 0.00000 0.00031 0.00031 2.09310 R4 2.56606 0.01578 0.00000 0.01299 0.01297 2.57903 R5 2.08785 0.00471 0.00000 -0.00090 -0.00090 2.08695 R6 2.97559 -0.04122 0.00000 -0.03122 -0.03128 2.94431 R7 2.08570 -0.00201 0.00000 -0.00006 -0.00006 2.08564 R8 4.43431 0.00674 0.00000 -0.07545 -0.07534 4.35896 R9 4.26833 0.00453 0.00000 -0.00330 -0.00347 4.26487 R10 2.85008 0.00013 0.00000 -0.00985 -0.00987 2.84021 R11 2.12176 0.00214 0.00000 0.00328 0.00328 2.12504 R12 2.10894 -0.00331 0.00000 0.00082 0.00082 2.10976 R13 3.71850 -0.03742 0.00000 0.01324 0.01324 3.73174 R14 2.08934 -0.00517 0.00000 -0.00423 -0.00423 2.08511 R15 2.08739 -0.00315 0.00000 -0.00681 -0.00658 2.08081 R16 2.06684 -0.00393 0.00000 -0.00257 -0.00257 2.06427 R17 4.00552 0.01622 0.00000 -0.09901 -0.09916 3.90637 R18 3.72172 0.01895 0.00000 0.03889 0.03854 3.76025 R19 4.22586 -0.00772 0.00000 0.01765 0.01779 4.24365 R20 4.20265 0.00325 0.00000 -0.03262 -0.03217 4.17048 R21 3.54294 0.00032 0.00000 0.00070 0.00089 3.54384 R22 4.58856 0.00488 0.00000 0.01069 0.01035 4.59891 R23 2.56786 0.02412 0.00000 0.02160 0.02193 2.58979 R24 2.81050 0.00761 0.00000 0.00456 0.00443 2.81493 R25 2.06891 -0.00095 0.00000 -0.00330 -0.00257 2.06633 R26 2.79905 0.00780 0.00000 -0.00257 -0.00274 2.79631 R27 2.06779 -0.00156 0.00000 -0.00278 -0.00265 2.06513 R28 2.69256 -0.00891 0.00000 -0.00298 -0.00330 2.68926 R29 2.29298 0.00889 0.00000 0.00306 0.00306 2.29604 R30 2.69447 -0.00646 0.00000 -0.00633 -0.00675 2.68772 R31 2.29425 0.00524 0.00000 0.00235 0.00278 2.29703 A1 2.12959 -0.00484 0.00000 -0.00321 -0.00335 2.12624 A2 2.06065 -0.00123 0.00000 0.00019 0.00015 2.06080 A3 2.03122 0.00867 0.00000 0.00916 0.00916 2.04038 A4 2.10789 -0.01188 0.00000 -0.01080 -0.01078 2.09711 A5 2.06953 0.00162 0.00000 0.00342 0.00320 2.07273 A6 1.98377 0.01406 0.00000 0.02039 0.02028 2.00405 A7 1.98309 0.00307 0.00000 0.00409 0.00411 1.98720 A8 2.08038 -0.00108 0.00000 -0.00152 -0.00160 2.07877 A9 1.71021 -0.00001 0.00000 -0.00626 -0.00635 1.70386 A10 1.52859 0.00002 0.00000 -0.00755 -0.00747 1.52113 A11 1.97136 0.00584 0.00000 0.00146 0.00149 1.97286 A12 1.84264 -0.00748 0.00000 0.00424 0.00433 1.84696 A13 2.31759 -0.00850 0.00000 0.00901 0.00888 2.32647 A14 1.82995 -0.00376 0.00000 -0.00332 -0.00332 1.82663 A15 1.53960 -0.00341 0.00000 -0.00817 -0.00813 1.53146 A16 1.88419 0.01916 0.00000 0.01531 0.01526 1.89944 A17 1.81209 0.00143 0.00000 0.00867 0.00872 1.82081 A18 2.03658 -0.01629 0.00000 -0.02453 -0.02456 2.01202 A19 1.89613 -0.00773 0.00000 -0.00456 -0.00469 1.89144 A20 1.94043 -0.00048 0.00000 0.00459 0.00472 1.94515 A21 1.88652 0.00378 0.00000 0.00122 0.00123 1.88775 A22 1.97569 0.00009 0.00000 -0.01030 -0.01047 1.96523 A23 1.98987 0.00732 0.00000 0.01997 0.01982 2.00968 A24 1.94634 -0.00695 0.00000 0.00020 0.00028 1.94661 A25 2.12826 -0.01109 0.00000 -0.01541 -0.01517 2.11309 A26 1.43374 0.01204 0.00000 -0.01123 -0.01119 1.42255 A27 1.90656 -0.00130 0.00000 0.01126 0.01082 1.91737 A28 1.72299 0.00851 0.00000 -0.00359 -0.00358 1.71941 A29 2.12293 0.00045 0.00000 0.00305 0.00303 2.12596 A30 1.98102 -0.00358 0.00000 0.00226 0.00230 1.98332 A31 1.87833 -0.00446 0.00000 -0.00150 -0.00169 1.87663 A32 1.97105 0.00068 0.00000 -0.01154 -0.01152 1.95953 A33 1.58375 -0.00210 0.00000 0.01841 0.01862 1.60236 A34 2.11871 -0.00495 0.00000 0.02639 0.02575 2.14446 A35 1.98408 -0.00230 0.00000 -0.00570 -0.00588 1.97820 A36 1.67814 -0.00157 0.00000 -0.00891 -0.00822 1.66991 A37 2.04412 -0.00688 0.00000 -0.01801 -0.01793 2.02619 A38 2.64885 0.00430 0.00000 -0.01076 -0.01116 2.63769 A39 2.73723 -0.00320 0.00000 -0.01554 -0.01562 2.72161 A40 2.58496 0.00166 0.00000 0.01259 0.01283 2.59779 A41 1.10866 0.00474 0.00000 0.00515 0.00497 1.11363 A42 1.10275 0.00511 0.00000 0.00140 0.00148 1.10422 A43 1.04096 -0.00599 0.00000 -0.00508 -0.00524 1.03572 A44 1.01580 -0.00371 0.00000 0.00605 0.00580 1.02161 A45 1.92727 -0.00139 0.00000 -0.00534 -0.00546 1.92181 A46 1.79088 0.00102 0.00000 0.00255 0.00264 1.79352 A47 1.60827 -0.00288 0.00000 -0.00962 -0.00957 1.59870 A48 2.12467 -0.00277 0.00000 0.06030 0.06008 2.18475 A49 1.89264 -0.00636 0.00000 -0.00754 -0.00784 1.88481 A50 2.19525 0.00809 0.00000 -0.00032 -0.00174 2.19351 A51 2.18720 -0.00181 0.00000 -0.00065 -0.00119 2.18602 A52 1.87772 0.00088 0.00000 0.01150 0.01147 1.88919 A53 1.71197 0.00299 0.00000 -0.00723 -0.00726 1.70471 A54 1.89770 -0.01080 0.00000 -0.00529 -0.00523 1.89247 A55 2.20194 0.01040 0.00000 0.00353 0.00300 2.20494 A56 2.17961 0.00031 0.00000 -0.00188 -0.00226 2.17735 A57 1.87671 0.01149 0.00000 0.00826 0.00822 1.88493 A58 2.27616 0.01300 0.00000 0.01616 0.01617 2.29234 A59 2.13024 -0.02447 0.00000 -0.02447 -0.02444 2.10579 A60 1.58999 -0.00392 0.00000 -0.00169 -0.00156 1.58842 A61 1.88344 -0.00261 0.00000 -0.00278 -0.00268 1.88075 A62 1.87415 0.00832 0.00000 0.00742 0.00760 1.88175 A63 2.26538 0.00624 0.00000 0.01248 0.01246 2.27784 A64 2.14362 -0.01458 0.00000 -0.01991 -0.02007 2.12355 D1 -0.44361 0.00407 0.00000 0.00547 0.00545 -0.43816 D2 2.15511 0.01619 0.00000 0.03839 0.03824 2.19335 D3 3.08173 -0.00559 0.00000 -0.01484 -0.01473 3.06700 D4 -0.60274 0.00653 0.00000 0.01808 0.01806 -0.58467 D5 0.98497 -0.01009 0.00000 0.00696 0.00690 0.99187 D6 -3.13605 -0.00173 0.00000 -0.00947 -0.00948 3.13766 D7 -0.66690 -0.01090 0.00000 -0.01223 -0.01255 -0.67945 D8 -1.23140 -0.00692 0.00000 -0.02049 -0.01977 -1.25117 D9 -2.53430 -0.00256 0.00000 0.02515 0.02504 -2.50927 D10 -0.37214 0.00580 0.00000 0.00873 0.00866 -0.36348 D11 2.09701 -0.00337 0.00000 0.00596 0.00559 2.10260 D12 1.53251 0.00061 0.00000 -0.00229 -0.00163 1.53088 D13 -0.74926 0.01432 0.00000 -0.00834 -0.00837 -0.75763 D14 -3.14123 0.00184 0.00000 -0.01420 -0.01423 3.12772 D15 1.18692 0.00679 0.00000 -0.00549 -0.00548 1.18144 D16 1.63056 0.00567 0.00000 -0.00069 -0.00083 1.62973 D17 2.91053 0.00588 0.00000 -0.03541 -0.03546 2.87507 D18 0.51855 -0.00660 0.00000 -0.04128 -0.04132 0.47723 D19 -1.43648 -0.00165 0.00000 -0.03257 -0.03257 -1.46905 D20 -0.99285 -0.00277 0.00000 -0.02777 -0.02791 -1.02076 D21 0.98042 -0.00187 0.00000 0.00032 0.00028 0.98070 D22 2.99102 -0.00183 0.00000 0.00576 0.00581 2.99684 D23 -1.21889 -0.00516 0.00000 -0.00024 -0.00018 -1.21907 D24 -2.86340 0.00686 0.00000 0.00440 0.00433 -2.85907 D25 -0.85280 0.00690 0.00000 0.00984 0.00986 -0.84294 D26 1.22047 0.00357 0.00000 0.00385 0.00387 1.22434 D27 -0.87351 0.00086 0.00000 0.00365 0.00366 -0.86985 D28 1.13709 0.00091 0.00000 0.00909 0.00919 1.14628 D29 -3.07282 -0.00242 0.00000 0.00310 0.00320 -3.06962 D30 -0.93951 0.00141 0.00000 0.00034 0.00023 -0.93928 D31 1.07109 0.00146 0.00000 0.00578 0.00576 1.07685 D32 -3.13882 -0.00188 0.00000 -0.00021 -0.00023 -3.13905 D33 -0.95103 -0.01171 0.00000 -0.00668 -0.00682 -0.95785 D34 -2.91734 -0.00143 0.00000 -0.00131 -0.00142 -2.91876 D35 1.09684 -0.01065 0.00000 -0.00340 -0.00353 1.09330 D36 -0.86947 -0.00037 0.00000 0.00198 0.00186 -0.86761 D37 -3.10038 -0.00924 0.00000 -0.00133 -0.00141 -3.10178 D38 1.21650 0.00104 0.00000 0.00404 0.00399 1.22049 D39 -0.30440 -0.00279 0.00000 0.01853 0.01851 -0.28589 D40 -2.83838 0.00653 0.00000 0.03240 0.03249 -2.80589 D41 1.27558 0.00818 0.00000 0.00150 0.00157 1.27715 D42 -2.25896 -0.01017 0.00000 0.00310 0.00307 -2.25590 D43 1.49024 -0.00085 0.00000 0.01697 0.01704 1.50729 D44 -0.67898 0.00080 0.00000 -0.01393 -0.01388 -0.69286 D45 1.95035 -0.00967 0.00000 0.00172 0.00169 1.95205 D46 -0.58363 -0.00035 0.00000 0.01559 0.01567 -0.56796 D47 -2.75285 0.00130 0.00000 -0.01531 -0.01525 -2.76810 D48 -0.55781 -0.00014 0.00000 -0.02430 -0.02422 -0.58203 D49 -2.82450 -0.00684 0.00000 -0.01919 -0.01925 -2.84375 D50 1.43051 -0.00344 0.00000 -0.01910 -0.01894 1.41157 D51 1.48240 -0.00168 0.00000 -0.01623 -0.01653 1.46587 D52 1.92196 -0.00266 0.00000 -0.02542 -0.02535 1.89662 D53 -0.34473 -0.00937 0.00000 -0.02031 -0.02037 -0.36510 D54 -2.37290 -0.00596 0.00000 -0.02023 -0.02006 -2.39297 D55 -2.32101 -0.00420 0.00000 -0.01736 -0.01765 -2.33866 D56 -2.47947 0.00254 0.00000 -0.01985 -0.02007 -2.49954 D57 1.53702 -0.00417 0.00000 -0.01474 -0.01510 1.52193 D58 -0.49115 -0.00076 0.00000 -0.01465 -0.01478 -0.50594 D59 -0.43926 0.00100 0.00000 -0.01178 -0.01237 -0.45163 D60 -1.42693 -0.00227 0.00000 0.00885 0.00873 -1.41820 D61 0.03861 -0.00327 0.00000 -0.01632 -0.01611 0.02250 D62 -1.74423 0.00066 0.00000 0.03978 0.03932 -1.70491 D63 -2.86097 -0.00187 0.00000 0.03040 0.03072 -2.83025 D64 0.52618 0.00221 0.00000 -0.00637 -0.00663 0.51954 D65 1.99171 0.00120 0.00000 -0.03154 -0.03147 1.96024 D66 0.20888 0.00513 0.00000 0.02456 0.02396 0.23284 D67 -0.90786 0.00260 0.00000 0.01518 0.01536 -0.89250 D68 2.64090 -0.00571 0.00000 -0.02579 -0.02594 2.61495 D69 -2.17675 -0.00671 0.00000 -0.05096 -0.05078 -2.22753 D70 2.32360 -0.00278 0.00000 0.00515 0.00465 2.32825 D71 1.20686 -0.00531 0.00000 -0.00424 -0.00395 1.20291 D72 2.01760 0.00967 0.00000 0.00857 0.00878 2.02638 D73 0.63170 0.01420 0.00000 0.01411 0.01430 0.64601 D74 2.64609 0.00684 0.00000 0.00451 0.00437 2.65046 D75 0.27500 0.00161 0.00000 0.00413 0.00416 0.27915 D76 -1.11091 0.00614 0.00000 0.00967 0.00968 -1.10123 D77 0.90348 -0.00123 0.00000 0.00007 -0.00025 0.90323 D78 -1.74161 0.00240 0.00000 0.00921 0.00920 -1.73241 D79 -3.12751 0.00693 0.00000 0.01475 0.01472 -3.11279 D80 -1.11312 -0.00043 0.00000 0.00515 0.00479 -1.10834 D81 -0.57453 0.00411 0.00000 -0.00778 -0.00779 -0.58232 D82 1.39435 0.00515 0.00000 -0.00918 -0.00935 1.38500 D83 -0.96751 -0.00132 0.00000 -0.04086 -0.04175 -1.00926 D84 3.12043 -0.00236 0.00000 0.00138 0.00165 3.12208 D85 -1.19388 -0.00132 0.00000 -0.00003 0.00008 -1.19379 D86 2.72745 -0.00779 0.00000 -0.03171 -0.03231 2.69513 D87 1.94037 0.00795 0.00000 0.00953 0.00993 1.95030 D88 -2.37394 0.00899 0.00000 0.00812 0.00837 -2.36557 D89 1.54739 0.00252 0.00000 -0.02356 -0.02403 1.52335 D90 -0.55997 0.00811 0.00000 0.02921 0.02885 -0.53111 D91 1.16025 0.00110 0.00000 0.00264 0.00271 1.16296 D92 2.43435 0.00714 0.00000 0.00370 0.00395 2.43830 D93 0.12283 -0.00287 0.00000 -0.00168 -0.00168 0.12115 D94 1.96009 -0.00363 0.00000 -0.00709 -0.00717 1.95292 D95 -1.27342 -0.00474 0.00000 -0.04965 -0.04978 -1.32320 D96 -0.86713 0.00209 0.00000 -0.00527 -0.00506 -0.87219 D97 0.97013 0.00133 0.00000 -0.01069 -0.01056 0.95957 D98 -2.26339 0.00022 0.00000 -0.05324 -0.05316 -2.31655 D99 -1.82668 0.00002 0.00000 0.00203 0.00207 -1.82461 D100 0.01058 -0.00074 0.00000 -0.00338 -0.00342 0.00716 D101 3.06025 -0.00185 0.00000 -0.04593 -0.04602 3.01422 D102 1.44574 0.00099 0.00000 0.07059 0.07052 1.51626 D103 -3.00019 0.00024 0.00000 0.06518 0.06503 -2.93516 D104 0.04948 -0.00088 0.00000 0.02263 0.02243 0.07190 D105 -2.05485 0.00580 0.00000 0.01225 0.01252 -2.04233 D106 1.07861 0.00215 0.00000 0.01049 0.01067 1.08928 D107 -0.01555 0.00205 0.00000 0.00428 0.00434 -0.01121 D108 3.11791 -0.00160 0.00000 0.00252 0.00249 3.12040 D109 2.99597 0.00201 0.00000 -0.06385 -0.06378 2.93218 D110 -0.15376 -0.00163 0.00000 -0.06561 -0.06564 -0.21939 D111 1.94834 -0.00187 0.00000 0.00921 0.00924 1.95758 D112 -1.20634 0.00009 0.00000 0.00497 0.00496 -1.20138 D113 -0.00191 -0.00098 0.00000 0.00119 0.00123 -0.00068 D114 3.12659 0.00098 0.00000 -0.00304 -0.00305 3.12355 D115 -3.05303 -0.00056 0.00000 0.04271 0.04265 -3.01039 D116 0.07547 0.00140 0.00000 0.03848 0.03837 0.11384 D117 -0.97475 0.00383 0.00000 -0.00899 -0.00899 -0.98374 D118 -0.00793 0.00228 0.00000 0.00154 0.00154 -0.00639 D119 2.17860 0.00176 0.00000 -0.00552 -0.00559 2.17301 D120 -3.13776 0.00021 0.00000 0.00500 0.00493 -3.13283 D121 0.01411 -0.00261 0.00000 -0.00343 -0.00348 0.01063 D122 -3.12005 0.00062 0.00000 -0.00199 -0.00199 -3.12204 Item Value Threshold Converged? Maximum Force 0.047609 0.000450 NO RMS Force 0.008206 0.000300 NO Maximum Displacement 0.075571 0.001800 NO RMS Displacement 0.015351 0.001200 NO Predicted change in Energy=-7.452794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.058518 0.748136 -0.842225 2 6 0 1.408973 -0.490437 -0.354714 3 6 0 0.442705 -1.376228 0.025130 4 6 0 -0.710813 -0.734072 0.852532 5 6 0 -1.310061 0.391519 0.056998 6 6 0 -0.147713 0.972764 -1.429856 7 1 0 1.869696 1.466344 -1.072429 8 1 0 2.349828 -0.951886 -0.703256 9 1 0 0.742846 -2.369503 0.401189 10 1 0 -1.477391 -1.551889 0.942446 11 1 0 -0.432375 -0.403437 1.881890 12 1 0 -1.892355 1.122316 0.643803 13 1 0 -1.917549 0.015551 -0.780895 14 1 0 -0.426991 1.956706 -1.813421 15 6 0 -0.789299 -0.585410 -2.627189 16 6 0 -0.436806 -1.785724 -2.067589 17 6 0 -1.669490 -2.478643 -1.631704 18 8 0 -2.778399 -1.645843 -1.951026 19 6 0 -2.272347 -0.463760 -2.558870 20 8 0 -3.008089 0.435676 -2.915565 21 8 0 -1.838752 -3.561373 -1.107014 22 1 0 -0.128278 0.068712 -3.202362 23 1 0 0.562228 -2.228608 -2.061164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376426 0.000000 3 C 2.375806 1.364765 0.000000 4 C 2.863507 2.451590 1.558063 0.000000 5 C 2.558505 2.887992 2.489605 1.502973 0.000000 6 C 1.360427 2.391685 2.825481 2.905111 1.974750 7 H 1.107621 2.134565 3.364692 3.899529 3.541427 8 H 2.139361 1.104366 2.085121 3.440267 3.972091 9 H 3.371261 2.132136 1.103676 2.234159 3.457764 10 H 3.860829 3.337724 2.135203 1.124522 2.142160 11 H 3.312052 2.898367 2.271485 1.116434 2.175435 12 H 3.325048 3.807463 3.475339 2.210381 1.103391 13 H 3.065521 3.391666 2.856138 2.164770 1.101116 14 H 2.147231 3.389262 3.904497 3.798441 2.593857 15 C 2.894628 3.163157 3.029525 3.483779 2.903523 16 C 3.187155 2.831715 2.306664 3.115791 3.164938 17 C 4.298536 3.880799 2.902031 3.183397 3.349437 18 O 4.656449 4.627879 3.788588 3.600858 3.215435 19 C 3.938303 4.290820 3.857611 3.761531 2.915521 20 O 4.575332 5.189034 4.882485 4.565560 3.423650 21 O 5.199630 4.532584 3.355838 3.620178 4.154490 22 H 2.727700 3.284035 3.581979 4.174442 3.481988 23 H 3.254708 2.578796 2.256870 3.513388 3.854497 6 7 8 9 10 6 C 0.000000 7 H 2.107442 0.000000 8 H 3.235727 2.492920 0.000000 9 H 3.913639 4.260875 2.410773 0.000000 10 H 3.710760 4.936845 4.209031 2.427118 0.000000 11 H 3.597586 4.186121 3.837242 2.727459 1.814816 12 H 2.714076 4.149317 4.910498 4.381317 2.722638 13 H 2.114174 4.066081 4.376353 3.763443 2.370762 14 H 1.092365 2.462579 4.171702 4.998910 4.583491 15 C 2.067159 3.700977 3.699992 3.834258 3.761628 16 C 2.845968 4.109287 3.212790 2.797721 3.193400 17 C 3.777402 5.329310 4.398627 3.156569 2.742630 18 O 3.748231 5.662370 5.323272 4.296018 3.173898 19 C 2.802204 4.805344 5.004605 4.635213 3.751692 20 O 3.267652 5.315281 5.960445 5.739286 4.601923 21 O 4.849973 6.247536 4.951428 3.218676 2.892903 22 H 1.989840 3.237574 3.664445 4.437265 4.650364 23 H 3.339364 4.042244 2.582527 2.472986 3.693192 11 12 13 14 15 11 H 0.000000 12 H 2.447922 0.000000 13 H 3.077615 1.804253 0.000000 14 H 4.384704 2.980176 2.656305 0.000000 15 C 4.526843 3.851292 2.245641 2.693667 0.000000 16 C 4.184390 4.234025 2.663226 3.751064 1.370458 17 C 4.264068 4.265502 2.646963 4.609680 2.313019 18 O 4.662472 3.896270 2.206921 4.304233 2.353345 19 C 4.807233 3.594043 1.875318 3.133639 1.489596 20 O 5.509445 3.792814 2.433639 3.192228 2.459432 21 O 4.569901 5.000517 3.592624 5.739449 3.502661 22 H 5.115175 4.360623 3.011282 2.362818 1.093457 23 H 4.457372 4.956866 3.581150 4.307759 2.201616 16 17 18 19 20 16 C 0.000000 17 C 1.479744 0.000000 18 O 2.348661 1.423096 0.000000 19 C 2.314769 2.298440 1.422281 0.000000 20 O 3.502167 3.454476 2.305605 1.215538 0.000000 21 O 2.457862 1.215011 2.294460 3.448347 4.540331 22 H 2.195866 3.366202 3.395391 2.301009 2.917229 23 H 1.092821 2.286377 3.392866 3.375977 4.536031 21 22 23 21 O 0.000000 22 H 4.526998 0.000000 23 H 2.907123 2.656466 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 -2.360617 -0.876108 -0.482178 2 6 0 -2.399681 0.490785 -0.639100 3 6 0 -1.486000 1.280280 -0.003122 4 6 0 -1.226252 0.875309 1.478799 5 6 0 -0.798819 -0.565005 1.520308 6 6 0 -1.212684 -1.527936 -0.153346 7 1 0 -3.161003 -1.478192 -0.955148 8 1 0 -2.793830 0.906154 -1.583420 9 1 0 -1.525103 2.373213 -0.151674 10 1 0 -0.354740 1.512832 1.792779 11 1 0 -2.071406 1.070759 2.181608 12 1 0 -0.905207 -1.057552 2.501914 13 1 0 0.229379 -0.692349 1.147415 14 1 0 -1.182772 -2.612362 -0.025333 15 6 0 0.468584 -0.766388 -1.084222 16 6 0 0.378289 0.597898 -1.177636 17 6 0 1.400525 1.196223 -0.290685 18 8 0 2.109266 0.136198 0.341166 19 6 0 1.554942 -1.090510 -0.117957 20 8 0 1.962978 -2.163961 0.280470 21 8 0 1.692477 2.354755 -0.069734 22 1 0 -0.021725 -1.484847 -1.746840 23 1 0 -0.241086 1.159111 -1.881677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1847823 0.8559080 0.6551921 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.2117352527 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.961474055664E-01 A.U. after 15 cycles Convg = 0.8372D-08 -V/T = 1.0007 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 0.023932879 0.035317713 -0.039742636 2 6 0.007238087 -0.043980747 -0.017093319 3 6 -0.018485813 0.020279343 0.077460013 4 6 0.008280957 -0.010668228 -0.046196043 5 6 0.015236651 -0.008063718 -0.048338442 6 6 -0.044350688 0.019383516 0.105790135 7 1 0.004715633 -0.000023084 0.001200362 8 1 0.012123007 0.008330252 0.010427851 9 1 -0.007397029 -0.004904107 -0.011273875 10 1 -0.003930310 0.001627995 0.004211511 11 1 0.009004385 -0.002913784 -0.004093894 12 1 0.017747502 0.012107369 -0.005226042 13 1 -0.019563865 -0.001909857 0.020366549 14 1 -0.008394394 -0.008494169 -0.006986453 15 6 0.016036005 0.019919212 -0.009962189 16 6 0.014244396 -0.013572420 0.013446012 17 6 0.007158612 0.011379981 -0.009587354 18 8 -0.002378491 -0.000622969 -0.003701591 19 6 0.007573863 -0.011819777 -0.008050183 20 8 -0.015245858 -0.004422771 0.000135694 21 8 -0.014095360 -0.004095830 0.003817758 22 1 -0.005049893 -0.005420748 -0.019493775 23 1 -0.004400276 -0.007433171 -0.007110087 ------------------------------------------------------------------- Cartesian Forces: Max 0.105790135 RMS 0.022845349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036278842 RMS 0.007040110 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 3 4 5 Eigenvalues --- -0.03311 -0.01108 -0.00003 0.00271 0.00522 Eigenvalues --- 0.00652 0.00767 0.00805 0.00827 0.00931 Eigenvalues --- 0.00980 0.01129 0.01402 0.01522 0.01632 Eigenvalues --- 0.01818 0.01874 0.01933 0.02298 0.02748 Eigenvalues --- 0.02804 0.02912 0.03014 0.03198 0.03234 Eigenvalues --- 0.03367 0.03622 0.03810 0.04647 0.04883 Eigenvalues --- 0.05431 0.06160 0.07125 0.07386 0.07944 Eigenvalues --- 0.09253 0.10035 0.11565 0.12649 0.13166 Eigenvalues --- 0.15584 0.17687 0.18820 0.23069 0.24925 Eigenvalues --- 0.28066 0.29682 0.31211 0.32144 0.32378 Eigenvalues --- 0.33901 0.34361 0.34875 0.35209 0.35838 Eigenvalues --- 0.36941 0.41550 0.57931 0.65079 0.66976 Eigenvalues --- 0.77592 0.83370 1.212461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 R13 D102 D109 1 0.45445 0.30226 -0.29609 -0.20954 0.19814 A48 D103 D110 D98 D17 1 -0.19726 -0.19361 0.18442 0.16230 0.13345 RFO step: Lambda0=1.765424654D-02 Lambda=-7.09865594D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.237 Iteration 1 RMS(Cart)= 0.01502024 RMS(Int)= 0.00033387 Iteration 2 RMS(Cart)= 0.00024094 RMS(Int)= 0.00020973 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00020973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60107 0.03511 0.00000 0.00073 0.00081 2.60188 R2 2.57083 0.01632 0.00000 0.01888 0.01890 2.58973 R3 2.09310 0.00319 0.00000 -0.00129 -0.00129 2.09181 R4 2.57903 0.01519 0.00000 0.01600 0.01607 2.59510 R5 2.08695 0.00356 0.00000 -0.00187 -0.00187 2.08508 R6 2.94431 -0.03377 0.00000 -0.02584 -0.02589 2.91842 R7 2.08564 -0.00144 0.00000 -0.00028 -0.00028 2.08537 R8 4.35896 0.00385 0.00000 -0.08266 -0.08267 4.27630 R9 4.26487 0.00340 0.00000 -0.01559 -0.01566 4.24921 R10 2.84021 0.00034 0.00000 -0.00065 -0.00082 2.83939 R11 2.12504 0.00183 0.00000 0.00195 0.00195 2.12699 R12 2.10976 -0.00239 0.00000 0.00069 0.00069 2.11044 R13 3.73174 -0.03628 0.00000 -0.09814 -0.09801 3.63372 R14 2.08511 -0.00413 0.00000 -0.00241 -0.00241 2.08269 R15 2.08081 -0.00313 0.00000 -0.00489 -0.00498 2.07583 R16 2.06427 -0.00305 0.00000 0.00039 0.00039 2.06466 R17 3.90637 0.01163 0.00000 -0.08183 -0.08172 3.82464 R18 3.76025 0.01702 0.00000 0.04197 0.04177 3.80202 R19 4.24365 -0.00790 0.00000 -0.02313 -0.02335 4.22030 R20 4.17048 0.00318 0.00000 -0.01601 -0.01563 4.15484 R21 3.54384 0.00004 0.00000 -0.01222 -0.01223 3.53161 R22 4.59891 0.00397 0.00000 0.00260 0.00249 4.60141 R23 2.58979 0.02215 0.00000 0.02298 0.02322 2.61301 R24 2.81493 0.00643 0.00000 0.00484 0.00481 2.81974 R25 2.06633 -0.00100 0.00000 -0.00257 -0.00203 2.06430 R26 2.79631 0.00605 0.00000 -0.00242 -0.00258 2.79373 R27 2.06513 -0.00118 0.00000 -0.00177 -0.00167 2.06346 R28 2.68926 -0.00617 0.00000 -0.00259 -0.00281 2.68645 R29 2.29604 0.00726 0.00000 0.00257 0.00257 2.29860 R30 2.68772 -0.00487 0.00000 -0.00649 -0.00685 2.68087 R31 2.29703 0.00392 0.00000 0.00330 0.00362 2.30066 A1 2.12624 -0.00388 0.00000 -0.00793 -0.00809 2.11816 A2 2.06080 -0.00107 0.00000 0.00641 0.00634 2.06713 A3 2.04038 0.00728 0.00000 0.00874 0.00873 2.04910 A4 2.09711 -0.01005 0.00000 -0.01681 -0.01667 2.08044 A5 2.07273 0.00156 0.00000 0.00996 0.00974 2.08247 A6 2.00405 0.01200 0.00000 0.01812 0.01795 2.02200 A7 1.98720 0.00249 0.00000 -0.00007 0.00005 1.98725 A8 2.07877 -0.00084 0.00000 -0.00168 -0.00172 2.07705 A9 1.70386 -0.00004 0.00000 -0.00223 -0.00243 1.70144 A10 1.52113 -0.00012 0.00000 -0.00606 -0.00616 1.51497 A11 1.97286 0.00520 0.00000 0.00574 0.00566 1.97852 A12 1.84696 -0.00630 0.00000 0.00158 0.00169 1.84866 A13 2.32647 -0.00697 0.00000 0.00771 0.00766 2.33413 A14 1.82663 -0.00359 0.00000 -0.00508 -0.00503 1.82160 A15 1.53146 -0.00335 0.00000 -0.00840 -0.00831 1.52315 A16 1.89944 0.01569 0.00000 0.01085 0.01062 1.91006 A17 1.82081 0.00207 0.00000 0.01017 0.01032 1.83112 A18 2.01202 -0.01396 0.00000 -0.01988 -0.01988 1.99213 A19 1.89144 -0.00656 0.00000 -0.00395 -0.00405 1.88738 A20 1.94515 -0.00010 0.00000 0.00343 0.00361 1.94876 A21 1.88775 0.00284 0.00000 0.00014 0.00014 1.88788 A22 1.96523 0.00027 0.00000 -0.00319 -0.00325 1.96198 A23 2.00968 0.00583 0.00000 0.01034 0.01031 2.01999 A24 1.94661 -0.00562 0.00000 -0.00923 -0.00903 1.93759 A25 2.11309 -0.00961 0.00000 -0.01270 -0.01264 2.10046 A26 1.42255 0.01019 0.00000 0.00689 0.00679 1.42933 A27 1.91737 -0.00066 0.00000 0.00664 0.00658 1.92395 A28 1.71941 0.00827 0.00000 0.02225 0.02231 1.74172 A29 2.12596 0.00056 0.00000 -0.00624 -0.00629 2.11967 A30 1.98332 -0.00374 0.00000 -0.00893 -0.00947 1.97385 A31 1.87663 -0.00506 0.00000 -0.02333 -0.02387 1.85276 A32 1.95953 -0.00004 0.00000 -0.01121 -0.01126 1.94827 A33 1.60236 -0.00066 0.00000 0.02506 0.02553 1.62789 A34 2.14446 -0.00308 0.00000 0.02912 0.02884 2.17330 A35 1.97820 -0.00243 0.00000 -0.00717 -0.00745 1.97075 A36 1.66991 -0.00172 0.00000 -0.01050 -0.01009 1.65982 A37 2.02619 -0.00625 0.00000 -0.02570 -0.02578 2.00041 A38 2.63769 0.00324 0.00000 -0.00631 -0.00668 2.63101 A39 2.72161 -0.00287 0.00000 -0.01768 -0.01776 2.70386 A40 2.59779 0.00165 0.00000 0.00648 0.00655 2.60434 A41 1.11363 0.00414 0.00000 0.00854 0.00850 1.12213 A42 1.10422 0.00439 0.00000 0.00724 0.00738 1.11160 A43 1.03572 -0.00504 0.00000 -0.00470 -0.00484 1.03087 A44 1.02161 -0.00375 0.00000 -0.00716 -0.00734 1.01427 A45 1.92181 -0.00153 0.00000 -0.00553 -0.00565 1.91616 A46 1.79352 0.00094 0.00000 0.00351 0.00351 1.79703 A47 1.59870 -0.00209 0.00000 0.00149 0.00152 1.60021 A48 2.18475 -0.00173 0.00000 0.04067 0.04051 2.22526 A49 1.88481 -0.00526 0.00000 -0.00707 -0.00729 1.87752 A50 2.19351 0.00653 0.00000 -0.00244 -0.00360 2.18992 A51 2.18602 -0.00170 0.00000 -0.00253 -0.00309 2.18293 A52 1.88919 0.00015 0.00000 0.00387 0.00366 1.89285 A53 1.70471 0.00295 0.00000 0.00101 0.00110 1.70581 A54 1.89247 -0.00894 0.00000 -0.00564 -0.00562 1.88684 A55 2.20494 0.00845 0.00000 0.00242 0.00214 2.20708 A56 2.17735 0.00028 0.00000 -0.00178 -0.00225 2.17511 A57 1.88493 0.00936 0.00000 0.00795 0.00792 1.89285 A58 2.29234 0.01063 0.00000 0.01183 0.01184 2.30418 A59 2.10579 -0.01996 0.00000 -0.01981 -0.01979 2.08600 A60 1.58842 -0.00311 0.00000 0.00065 0.00071 1.58913 A61 1.88075 -0.00180 0.00000 -0.00183 -0.00176 1.87900 A62 1.88175 0.00667 0.00000 0.00675 0.00682 1.88857 A63 2.27784 0.00531 0.00000 0.00984 0.00994 2.28778 A64 2.12355 -0.01200 0.00000 -0.01661 -0.01678 2.10677 D1 -0.43816 0.00410 0.00000 0.02133 0.02137 -0.41679 D2 2.19335 0.01519 0.00000 0.05103 0.05095 2.24430 D3 3.06700 -0.00472 0.00000 -0.00327 -0.00312 3.06388 D4 -0.58467 0.00637 0.00000 0.02643 0.02645 -0.55822 D5 0.99187 -0.00839 0.00000 -0.00067 -0.00062 0.99125 D6 3.13766 -0.00120 0.00000 -0.00040 -0.00044 3.13722 D7 -0.67945 -0.01070 0.00000 -0.03684 -0.03708 -0.71653 D8 -1.25117 -0.00697 0.00000 -0.03512 -0.03430 -1.28547 D9 -2.50927 -0.00128 0.00000 0.02326 0.02320 -2.48607 D10 -0.36348 0.00591 0.00000 0.02352 0.02339 -0.34009 D11 2.10260 -0.00359 0.00000 -0.01292 -0.01325 2.08935 D12 1.53088 0.00014 0.00000 -0.01119 -0.01048 1.52040 D13 -0.75763 0.01264 0.00000 0.00245 0.00232 -0.75531 D14 3.12772 0.00161 0.00000 -0.00511 -0.00522 3.12250 D15 1.18144 0.00624 0.00000 0.00305 0.00299 1.18443 D16 1.62973 0.00545 0.00000 0.00779 0.00761 1.63734 D17 2.87507 0.00455 0.00000 -0.02438 -0.02442 2.85064 D18 0.47723 -0.00648 0.00000 -0.03194 -0.03197 0.44526 D19 -1.46905 -0.00185 0.00000 -0.02378 -0.02376 -1.49281 D20 -1.02076 -0.00264 0.00000 -0.01904 -0.01914 -1.03990 D21 0.98070 -0.00208 0.00000 -0.00121 -0.00126 0.97944 D22 2.99684 -0.00158 0.00000 0.00418 0.00417 3.00101 D23 -1.21907 -0.00431 0.00000 0.00036 0.00036 -1.21871 D24 -2.85907 0.00574 0.00000 0.00284 0.00282 -2.85625 D25 -0.84294 0.00624 0.00000 0.00824 0.00825 -0.83469 D26 1.22434 0.00351 0.00000 0.00442 0.00444 1.22878 D27 -0.86985 0.00032 0.00000 0.00057 0.00064 -0.86921 D28 1.14628 0.00082 0.00000 0.00597 0.00608 1.15236 D29 -3.06962 -0.00191 0.00000 0.00215 0.00226 -3.06736 D30 -0.93928 0.00089 0.00000 0.00228 0.00230 -0.93698 D31 1.07685 0.00139 0.00000 0.00767 0.00774 1.08459 D32 -3.13905 -0.00134 0.00000 0.00385 0.00392 -3.13513 D33 -0.95785 -0.00980 0.00000 -0.01202 -0.01208 -0.96993 D34 -2.91876 -0.00131 0.00000 -0.00737 -0.00743 -2.92619 D35 1.09330 -0.00900 0.00000 -0.01249 -0.01247 1.08083 D36 -0.86761 -0.00052 0.00000 -0.00785 -0.00782 -0.87543 D37 -3.10178 -0.00770 0.00000 -0.00765 -0.00764 -3.10942 D38 1.22049 0.00078 0.00000 -0.00300 -0.00299 1.21750 D39 -0.28589 -0.00199 0.00000 0.01043 0.01055 -0.27534 D40 -2.80589 0.00657 0.00000 0.02304 0.02317 -2.78272 D41 1.27715 0.00753 0.00000 0.01330 0.01338 1.29053 D42 -2.25590 -0.00897 0.00000 -0.00494 -0.00486 -2.26076 D43 1.50729 -0.00042 0.00000 0.00767 0.00776 1.51505 D44 -0.69286 0.00054 0.00000 -0.00207 -0.00203 -0.69489 D45 1.95205 -0.00825 0.00000 -0.00465 -0.00461 1.94744 D46 -0.56796 0.00031 0.00000 0.00795 0.00802 -0.55994 D47 -2.76810 0.00127 0.00000 -0.00179 -0.00178 -2.76988 D48 -0.58203 0.00033 0.00000 -0.01372 -0.01391 -0.59594 D49 -2.84375 -0.00575 0.00000 -0.01480 -0.01485 -2.85861 D50 1.41157 -0.00274 0.00000 -0.01605 -0.01585 1.39572 D51 1.46587 -0.00111 0.00000 -0.01133 -0.01141 1.45446 D52 1.89662 -0.00234 0.00000 -0.01769 -0.01781 1.87881 D53 -0.36510 -0.00842 0.00000 -0.01878 -0.01876 -0.38386 D54 -2.39297 -0.00542 0.00000 -0.02003 -0.01975 -2.41272 D55 -2.33866 -0.00378 0.00000 -0.01531 -0.01531 -2.35398 D56 -2.49954 0.00246 0.00000 -0.00642 -0.00679 -2.50633 D57 1.52193 -0.00362 0.00000 -0.00751 -0.00774 1.51419 D58 -0.50594 -0.00061 0.00000 -0.00876 -0.00873 -0.51467 D59 -0.45163 0.00103 0.00000 -0.00404 -0.00429 -0.45593 D60 -1.41820 -0.00240 0.00000 -0.00664 -0.00661 -1.42481 D61 0.02250 -0.00394 0.00000 -0.03580 -0.03557 -0.01308 D62 -1.70491 0.00024 0.00000 0.01562 0.01527 -1.68964 D63 -2.83025 -0.00134 0.00000 0.01882 0.01920 -2.81104 D64 0.51954 0.00166 0.00000 -0.00748 -0.00758 0.51196 D65 1.96024 0.00011 0.00000 -0.03664 -0.03655 1.92370 D66 0.23284 0.00429 0.00000 0.01478 0.01430 0.24714 D67 -0.89250 0.00271 0.00000 0.01797 0.01823 -0.87427 D68 2.61495 -0.00522 0.00000 -0.01847 -0.01849 2.59646 D69 -2.22753 -0.00676 0.00000 -0.04763 -0.04745 -2.27498 D70 2.32825 -0.00258 0.00000 0.00379 0.00339 2.33164 D71 1.20291 -0.00416 0.00000 0.00698 0.00732 1.21023 D72 2.02638 0.00988 0.00000 0.04168 0.04175 2.06813 D73 0.64601 0.01331 0.00000 0.03946 0.03945 0.68546 D74 2.65046 0.00713 0.00000 0.03084 0.03053 2.68099 D75 0.27915 0.00151 0.00000 0.00697 0.00704 0.28619 D76 -1.10123 0.00494 0.00000 0.00476 0.00474 -1.09648 D77 0.90323 -0.00124 0.00000 -0.00387 -0.00418 0.89905 D78 -1.73241 0.00246 0.00000 0.00885 0.00888 -1.72354 D79 -3.11279 0.00589 0.00000 0.00664 0.00658 -3.10621 D80 -1.10834 -0.00029 0.00000 -0.00199 -0.00234 -1.11068 D81 -0.58232 0.00394 0.00000 0.00857 0.00870 -0.57362 D82 1.38500 0.00432 0.00000 0.00261 0.00259 1.38759 D83 -1.00926 -0.00161 0.00000 -0.02802 -0.02861 -1.03787 D84 3.12208 -0.00118 0.00000 0.01073 0.01101 3.13309 D85 -1.19379 -0.00080 0.00000 0.00478 0.00490 -1.18889 D86 2.69513 -0.00674 0.00000 -0.02585 -0.02629 2.66884 D87 1.95030 0.00750 0.00000 0.02143 0.02181 1.97211 D88 -2.36557 0.00788 0.00000 0.01547 0.01570 -2.34987 D89 1.52335 0.00195 0.00000 -0.01516 -0.01549 1.50786 D90 -0.53111 0.00766 0.00000 0.03496 0.03482 -0.49629 D91 1.16296 0.00105 0.00000 -0.00193 -0.00187 1.16108 D92 2.43830 0.00609 0.00000 0.00438 0.00460 2.44291 D93 0.12115 -0.00305 0.00000 -0.01195 -0.01204 0.10912 D94 1.95292 -0.00347 0.00000 -0.01155 -0.01164 1.94128 D95 -1.32320 -0.00531 0.00000 -0.05141 -0.05151 -1.37471 D96 -0.87219 0.00157 0.00000 -0.00594 -0.00587 -0.87807 D97 0.95957 0.00115 0.00000 -0.00554 -0.00548 0.95410 D98 -2.31655 -0.00069 0.00000 -0.04540 -0.04534 -2.36189 D99 -1.82461 -0.00066 0.00000 -0.00965 -0.00963 -1.83424 D100 0.00716 -0.00108 0.00000 -0.00926 -0.00923 -0.00208 D101 3.01422 -0.00292 0.00000 -0.04912 -0.04910 2.96512 D102 1.51626 0.00203 0.00000 0.05356 0.05338 1.56963 D103 -2.93516 0.00161 0.00000 0.05396 0.05377 -2.88139 D104 0.07190 -0.00023 0.00000 0.01409 0.01391 0.08581 D105 -2.04233 0.00578 0.00000 0.02066 0.02090 -2.02142 D106 1.08928 0.00248 0.00000 0.01800 0.01807 1.10735 D107 -0.01121 0.00232 0.00000 0.01316 0.01317 0.00196 D108 3.12040 -0.00098 0.00000 0.01050 0.01033 3.13073 D109 2.93218 0.00082 0.00000 -0.04970 -0.04959 2.88259 D110 -0.21939 -0.00247 0.00000 -0.05236 -0.05242 -0.27182 D111 1.95758 -0.00174 0.00000 0.00520 0.00505 1.96263 D112 -1.20138 -0.00006 0.00000 0.00329 0.00318 -1.19819 D113 -0.00068 -0.00061 0.00000 0.00215 0.00219 0.00151 D114 3.12355 0.00107 0.00000 0.00024 0.00032 3.12387 D115 -3.01039 0.00040 0.00000 0.04082 0.04072 -2.96967 D116 0.11384 0.00208 0.00000 0.03891 0.03885 0.15269 D117 -0.98374 0.00360 0.00000 0.00521 0.00527 -0.97847 D118 -0.00639 0.00207 0.00000 0.00617 0.00614 -0.00025 D119 2.17301 0.00181 0.00000 0.00654 0.00654 2.17954 D120 -3.13283 0.00028 0.00000 0.00750 0.00740 -3.12543 D121 0.01063 -0.00265 0.00000 -0.01161 -0.01163 -0.00100 D122 -3.12204 0.00019 0.00000 -0.00940 -0.00931 -3.13135 Item Value Threshold Converged? Maximum Force 0.036279 0.000450 NO RMS Force 0.007040 0.000300 NO Maximum Displacement 0.069124 0.001800 NO RMS Displacement 0.014984 0.001200 NO Predicted change in Energy=-1.527541D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054405 0.737633 -0.844693 2 6 0 1.413551 -0.500235 -0.360515 3 6 0 0.431413 -1.382920 0.016504 4 6 0 -0.710603 -0.736414 0.830679 5 6 0 -1.304688 0.398171 0.044930 6 6 0 -0.175595 0.953265 -1.409202 7 1 0 1.855256 1.466471 -1.074367 8 1 0 2.367212 -0.951048 -0.684145 9 1 0 0.722309 -2.380874 0.386967 10 1 0 -1.490375 -1.542421 0.926481 11 1 0 -0.413803 -0.415144 1.858266 12 1 0 -1.864980 1.144559 0.631133 13 1 0 -1.922349 0.023395 -0.782532 14 1 0 -0.463570 1.935926 -1.790201 15 6 0 -0.776144 -0.563431 -2.607199 16 6 0 -0.419508 -1.774607 -2.043426 17 6 0 -1.655689 -2.466050 -1.619905 18 8 0 -2.766727 -1.640885 -1.944966 19 6 0 -2.263943 -0.462616 -2.554450 20 8 0 -3.019483 0.419291 -2.919959 21 8 0 -1.845312 -3.548317 -1.098087 22 1 0 -0.125350 0.068737 -3.215581 23 1 0 0.572054 -2.231579 -2.061025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376856 0.000000 3 C 2.372030 1.373270 0.000000 4 C 2.845161 2.446784 1.544361 0.000000 5 C 2.544010 2.891426 2.487397 1.502539 0.000000 6 C 1.370426 2.395369 2.803366 2.856277 1.922884 7 H 1.106941 2.138369 3.366951 3.881435 3.518429 8 H 2.144967 1.103376 2.103507 3.437107 3.979296 9 H 3.369327 2.138539 1.103529 2.225841 3.456704 10 H 3.848585 3.342947 2.132315 1.125553 2.139511 11 H 3.284892 2.875665 2.245677 1.116799 2.177922 12 H 3.296432 3.799669 3.469776 2.215958 1.102115 13 H 3.061873 3.403016 2.855938 2.155943 1.098480 14 H 2.152705 3.391529 3.883287 3.751192 2.537691 15 C 2.854839 3.137889 3.002262 3.442852 2.870162 16 C 3.149719 2.795768 2.262918 3.069700 3.140978 17 C 4.267218 3.856258 2.864787 3.144867 3.331462 18 O 4.633465 4.613707 3.760587 3.570703 3.202342 19 C 3.921135 4.282374 3.836888 3.734559 2.901362 20 O 4.583081 5.200775 4.876419 4.553445 3.425132 21 O 5.180920 4.522720 3.333877 3.593675 4.144096 22 H 2.731364 3.292924 3.586596 4.166894 3.482857 23 H 3.244741 2.568541 2.248584 3.498954 3.856526 6 7 8 9 10 6 C 0.000000 7 H 2.121285 0.000000 8 H 3.258525 2.501754 0.000000 9 H 3.892164 4.268622 2.428454 0.000000 10 H 3.662310 4.924436 4.221945 2.426942 0.000000 11 H 3.550442 4.158057 3.805929 2.705470 1.816036 12 H 2.655859 4.105182 4.902345 4.379768 2.728997 13 H 2.075699 4.054373 4.399950 3.760646 2.357776 14 H 1.092572 2.471793 4.191814 4.978066 4.531400 15 C 2.023913 3.659828 3.705276 3.809658 3.735698 16 C 2.811231 4.076545 3.208068 2.752838 3.165598 17 C 3.731861 5.299912 4.399388 3.112823 2.713761 18 O 3.705486 5.637050 5.331311 4.261323 3.143880 19 C 2.770832 4.783286 5.018387 4.609702 3.725757 20 O 3.264232 5.316566 5.991091 5.725180 4.580565 21 O 4.811340 6.232405 4.966136 3.187630 2.872015 22 H 2.011944 3.234387 3.696078 4.438184 4.649279 23 H 3.335728 4.036790 2.599644 2.457139 3.695097 11 12 13 14 15 11 H 0.000000 12 H 2.458546 0.000000 13 H 3.072759 1.805201 0.000000 14 H 4.340659 2.907417 2.607913 0.000000 15 C 4.482595 3.819632 2.233285 2.648013 0.000000 16 C 4.131752 4.214759 2.661052 3.719425 1.382743 17 C 4.224473 4.259985 2.640007 4.563720 2.316961 18 O 4.637162 3.899761 2.198648 4.257002 2.358364 19 C 4.785116 3.590282 1.868846 3.094903 1.492143 20 O 5.506113 3.803832 2.434959 3.179501 2.469034 21 O 4.539385 5.001368 3.586452 5.697820 3.511422 22 H 5.105024 4.356709 3.025060 2.373288 1.092381 23 H 4.430823 4.958343 3.597429 4.302785 2.213292 16 17 18 19 20 16 C 0.000000 17 C 1.478380 0.000000 18 O 2.353086 1.421607 0.000000 19 C 2.320433 2.292836 1.418654 0.000000 20 O 3.513028 3.446050 2.293211 1.217455 0.000000 21 O 2.464270 1.216369 2.281339 3.437703 4.521040 22 H 2.204177 3.363520 3.393249 2.300654 2.930236 23 H 1.091937 2.283069 3.392617 3.378694 4.545768 21 22 23 21 O 0.000000 22 H 4.530467 0.000000 23 H 2.916283 2.666613 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 -2.344776 -0.888945 -0.477584 2 6 0 -2.402818 0.477565 -0.635739 3 6 0 -1.480412 1.266182 0.007007 4 6 0 -1.213500 0.849522 1.469950 5 6 0 -0.784737 -0.589996 1.509598 6 6 0 -1.178245 -1.517572 -0.128156 7 1 0 -3.138065 -1.507265 -0.939853 8 1 0 -2.831897 0.896494 -1.561929 9 1 0 -1.518625 2.359671 -0.136510 10 1 0 -0.343123 1.483542 1.797564 11 1 0 -2.066924 1.044599 2.163386 12 1 0 -0.904361 -1.098435 2.480081 13 1 0 0.245174 -0.704457 1.145127 14 1 0 -1.131528 -2.601398 0.001660 15 6 0 0.443449 -0.767068 -1.078458 16 6 0 0.338796 0.608839 -1.167379 17 6 0 1.368283 1.205617 -0.290101 18 8 0 2.097398 0.153492 0.328278 19 6 0 1.556861 -1.074093 -0.133713 20 8 0 2.003346 -2.136721 0.258292 21 8 0 1.667977 2.360925 -0.055581 22 1 0 -0.011247 -1.483211 -1.766707 23 1 0 -0.266581 1.168588 -1.883290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1963170 0.8641384 0.6603706 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3929258675 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.805508224818E-01 A.U. after 15 cycles Convg = 0.4372D-08 -V/T = 1.0006 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 0.027509452 0.025196299 -0.035952717 2 6 0.006399277 -0.031131192 -0.019386637 3 6 -0.018131740 0.014539615 0.062351829 4 6 0.004448770 -0.009398194 -0.038607887 5 6 0.020368638 -0.004014613 -0.052092458 6 6 -0.048798493 0.009527673 0.102031676 7 1 0.003706241 -0.000187098 0.000631523 8 1 0.010884018 0.007988106 0.011635063 9 1 -0.006469393 -0.004656910 -0.010319570 10 1 -0.003256407 0.001578499 0.004297925 11 1 0.007357078 -0.002196389 -0.003254584 12 1 0.016647351 0.010768131 -0.004172879 13 1 -0.024038397 -0.002576792 0.020557510 14 1 -0.007352802 -0.007590607 -0.007004793 15 6 0.018022034 0.028428774 -0.001901206 16 6 0.014024400 -0.011924551 0.020504961 17 6 0.005856376 0.007001174 -0.008886293 18 8 -0.000837042 -0.000611391 -0.004336942 19 6 0.005148214 -0.008195989 -0.009752317 20 8 -0.011196691 -0.005534060 0.000285275 21 8 -0.011498774 -0.003084311 0.003359486 22 1 -0.004660076 -0.006393622 -0.021039550 23 1 -0.004132034 -0.007532551 -0.008947412 ------------------------------------------------------------------- Cartesian Forces: Max 0.102031676 RMS 0.021380042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036879759 RMS 0.006284955 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 4 5 6 Eigenvalues --- -0.04649 -0.01374 -0.00018 0.00273 0.00522 Eigenvalues --- 0.00654 0.00768 0.00804 0.00824 0.00916 Eigenvalues --- 0.00980 0.01131 0.01405 0.01536 0.01643 Eigenvalues --- 0.01817 0.01873 0.02036 0.02314 0.02734 Eigenvalues --- 0.02798 0.02974 0.03006 0.03197 0.03226 Eigenvalues --- 0.03362 0.03620 0.03823 0.04699 0.04895 Eigenvalues --- 0.05521 0.06140 0.07109 0.07389 0.07918 Eigenvalues --- 0.09246 0.10016 0.11551 0.12677 0.13214 Eigenvalues --- 0.15649 0.17682 0.18788 0.23018 0.24926 Eigenvalues --- 0.28028 0.29495 0.31101 0.32084 0.32360 Eigenvalues --- 0.33889 0.34358 0.34875 0.35207 0.35837 Eigenvalues --- 0.36931 0.41541 0.57858 0.65066 0.66759 Eigenvalues --- 0.77453 0.83222 1.212431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D102 D109 D103 1 0.47390 0.36860 -0.20953 0.20134 -0.19972 D110 A48 D98 D101 D95 1 0.19069 -0.18930 0.17658 0.15594 0.14618 RFO step: Lambda0=9.436947902D-04 Lambda=-7.40573632D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.250 Iteration 1 RMS(Cart)= 0.01596984 RMS(Int)= 0.00032826 Iteration 2 RMS(Cart)= 0.00032756 RMS(Int)= 0.00017059 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00017059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60188 0.02444 0.00000 0.00036 0.00071 2.60260 R2 2.58973 0.01763 0.00000 0.01737 0.01763 2.60736 R3 2.09181 0.00243 0.00000 -0.00173 -0.00173 2.09008 R4 2.59510 0.01638 0.00000 0.01457 0.01470 2.60981 R5 2.08508 0.00273 0.00000 -0.00197 -0.00197 2.08311 R6 2.91842 -0.02698 0.00000 -0.03531 -0.03532 2.88310 R7 2.08537 -0.00096 0.00000 -0.00022 -0.00022 2.08515 R8 4.27630 -0.00030 0.00000 -0.04263 -0.04271 4.23359 R9 4.24921 0.00195 0.00000 -0.00941 -0.00932 4.23988 R10 2.83939 0.00046 0.00000 0.00551 0.00517 2.84456 R11 2.12699 0.00149 0.00000 0.00119 0.00119 2.12818 R12 2.11044 -0.00167 0.00000 0.00055 0.00055 2.11100 R13 3.63372 -0.03688 0.00000 -0.16732 -0.16765 3.46607 R14 2.08269 -0.00339 0.00000 -0.00166 -0.00166 2.08103 R15 2.07583 -0.00309 0.00000 -0.00433 -0.00420 2.07163 R16 2.06466 -0.00245 0.00000 0.00086 0.00086 2.06552 R17 3.82464 0.00667 0.00000 -0.00946 -0.00960 3.81504 R18 3.80202 0.01521 0.00000 0.06530 0.06522 3.86724 R19 4.22030 -0.00877 0.00000 -0.05861 -0.05878 4.16151 R20 4.15484 0.00323 0.00000 -0.00396 -0.00386 4.15098 R21 3.53161 -0.00051 0.00000 -0.01577 -0.01569 3.51592 R22 4.60141 0.00288 0.00000 0.00698 0.00708 4.60849 R23 2.61301 0.02157 0.00000 0.01601 0.01596 2.62897 R24 2.81974 0.00575 0.00000 0.00578 0.00581 2.82555 R25 2.06430 -0.00096 0.00000 -0.00245 -0.00224 2.06206 R26 2.79373 0.00523 0.00000 0.00293 0.00291 2.79664 R27 2.06346 -0.00071 0.00000 -0.00080 -0.00079 2.06267 R28 2.68645 -0.00383 0.00000 -0.00195 -0.00194 2.68450 R29 2.29860 0.00598 0.00000 0.00152 0.00152 2.30013 R30 2.68087 -0.00303 0.00000 -0.00265 -0.00260 2.67826 R31 2.30066 0.00207 0.00000 -0.00066 -0.00075 2.29991 A1 2.11816 -0.00333 0.00000 -0.00951 -0.00978 2.10838 A2 2.06713 -0.00078 0.00000 0.00708 0.00706 2.07419 A3 2.04910 0.00622 0.00000 0.00876 0.00881 2.05792 A4 2.08044 -0.00880 0.00000 -0.01599 -0.01604 2.06440 A5 2.08247 0.00172 0.00000 0.01001 0.00987 2.09234 A6 2.02200 0.01031 0.00000 0.01539 0.01533 2.03733 A7 1.98725 0.00177 0.00000 0.00146 0.00155 1.98880 A8 2.07705 -0.00064 0.00000 -0.00161 -0.00153 2.07553 A9 1.70144 0.00008 0.00000 -0.00173 -0.00205 1.69939 A10 1.51497 -0.00024 0.00000 -0.00436 -0.00459 1.51038 A11 1.97852 0.00468 0.00000 0.01021 0.01001 1.98853 A12 1.84866 -0.00518 0.00000 -0.00503 -0.00488 1.84378 A13 2.33413 -0.00539 0.00000 -0.00181 -0.00171 2.33242 A14 1.82160 -0.00338 0.00000 -0.00790 -0.00781 1.81379 A15 1.52315 -0.00325 0.00000 -0.00954 -0.00944 1.51371 A16 1.91006 0.01280 0.00000 0.00792 0.00771 1.91777 A17 1.83112 0.00242 0.00000 0.01209 0.01206 1.84319 A18 1.99213 -0.01181 0.00000 -0.01516 -0.01500 1.97714 A19 1.88738 -0.00548 0.00000 -0.00442 -0.00433 1.88305 A20 1.94876 0.00000 0.00000 0.00148 0.00143 1.95019 A21 1.88788 0.00211 0.00000 -0.00112 -0.00110 1.88678 A22 1.96198 0.00066 0.00000 0.00418 0.00421 1.96619 A23 2.01999 0.00449 0.00000 0.00217 0.00212 2.02211 A24 1.93759 -0.00485 0.00000 -0.01791 -0.01787 1.91972 A25 2.10046 -0.00841 0.00000 -0.01266 -0.01271 2.08774 A26 1.42933 0.00895 0.00000 0.02154 0.02151 1.45085 A27 1.92395 -0.00017 0.00000 0.00615 0.00629 1.93024 A28 1.74172 0.00840 0.00000 0.04157 0.04192 1.78364 A29 2.11967 0.00027 0.00000 -0.00516 -0.00581 2.11387 A30 1.97385 -0.00417 0.00000 -0.02093 -0.02185 1.95201 A31 1.85276 -0.00593 0.00000 -0.03842 -0.03890 1.81387 A32 1.94827 -0.00063 0.00000 -0.00620 -0.00628 1.94200 A33 1.62789 0.00074 0.00000 0.01883 0.01906 1.64694 A34 2.17330 -0.00127 0.00000 0.01389 0.01388 2.18718 A35 1.97075 -0.00249 0.00000 -0.01206 -0.01232 1.95843 A36 1.65982 -0.00189 0.00000 -0.01021 -0.01021 1.64961 A37 2.00041 -0.00609 0.00000 -0.01340 -0.01345 1.98696 A38 2.63101 0.00227 0.00000 0.01529 0.01543 2.64644 A39 2.70386 -0.00276 0.00000 -0.00516 -0.00531 2.69855 A40 2.60434 0.00162 0.00000 -0.01018 -0.01025 2.59409 A41 1.12213 0.00394 0.00000 0.01276 0.01284 1.13497 A42 1.11160 0.00383 0.00000 0.00909 0.00907 1.12068 A43 1.03087 -0.00422 0.00000 -0.00496 -0.00503 1.02585 A44 1.01427 -0.00384 0.00000 -0.01904 -0.01914 0.99513 A45 1.91616 -0.00169 0.00000 -0.00960 -0.00978 1.90637 A46 1.79703 0.00091 0.00000 -0.00106 -0.00117 1.79585 A47 1.60021 -0.00139 0.00000 -0.00063 -0.00074 1.59947 A48 2.22526 -0.00061 0.00000 0.01357 0.01367 2.23893 A49 1.87752 -0.00446 0.00000 -0.00411 -0.00416 1.87336 A50 2.18992 0.00513 0.00000 0.00230 0.00208 2.19199 A51 2.18293 -0.00167 0.00000 -0.00634 -0.00655 2.17637 A52 1.89285 -0.00047 0.00000 -0.00060 -0.00082 1.89203 A53 1.70581 0.00291 0.00000 0.00833 0.00841 1.71422 A54 1.88684 -0.00752 0.00000 -0.00604 -0.00598 1.88086 A55 2.20708 0.00675 0.00000 0.00351 0.00338 2.21046 A56 2.17511 0.00034 0.00000 -0.00154 -0.00176 2.17335 A57 1.89285 0.00760 0.00000 0.00765 0.00764 1.90049 A58 2.30418 0.00865 0.00000 0.00787 0.00787 2.31206 A59 2.08600 -0.01623 0.00000 -0.01550 -0.01549 2.07050 A60 1.58913 -0.00227 0.00000 -0.01115 -0.01121 1.57792 A61 1.87900 -0.00095 0.00000 -0.00294 -0.00299 1.87600 A62 1.88857 0.00533 0.00000 0.00543 0.00542 1.89399 A63 2.28778 0.00450 0.00000 0.00557 0.00560 2.29337 A64 2.10677 -0.00986 0.00000 -0.01106 -0.01110 2.09568 D1 -0.41679 0.00467 0.00000 0.02707 0.02714 -0.38964 D2 2.24430 0.01484 0.00000 0.05276 0.05261 2.29691 D3 3.06388 -0.00362 0.00000 0.00402 0.00424 3.06812 D4 -0.55822 0.00655 0.00000 0.02971 0.02971 -0.52851 D5 0.99125 -0.00709 0.00000 -0.01738 -0.01760 0.97364 D6 3.13722 -0.00070 0.00000 0.00629 0.00635 -3.13961 D7 -0.71653 -0.01076 0.00000 -0.05231 -0.05194 -0.76846 D8 -1.28547 -0.00727 0.00000 -0.03700 -0.03642 -1.32189 D9 -2.48607 -0.00016 0.00000 0.00518 0.00481 -2.48125 D10 -0.34009 0.00623 0.00000 0.02885 0.02876 -0.31133 D11 2.08935 -0.00383 0.00000 -0.02976 -0.02952 2.05983 D12 1.52040 -0.00033 0.00000 -0.01444 -0.01401 1.50639 D13 -0.75531 0.01102 0.00000 0.01943 0.01917 -0.73613 D14 3.12250 0.00151 0.00000 0.00212 0.00185 3.12435 D15 1.18443 0.00573 0.00000 0.01326 0.01303 1.19746 D16 1.63734 0.00531 0.00000 0.01534 0.01509 1.65243 D17 2.85064 0.00327 0.00000 -0.00433 -0.00439 2.84626 D18 0.44526 -0.00624 0.00000 -0.02165 -0.02171 0.42356 D19 -1.49281 -0.00202 0.00000 -0.01050 -0.01053 -1.50333 D20 -1.03990 -0.00244 0.00000 -0.00842 -0.00847 -1.04836 D21 0.97944 -0.00209 0.00000 -0.00434 -0.00468 0.97476 D22 3.00101 -0.00120 0.00000 0.00054 0.00035 3.00136 D23 -1.21871 -0.00346 0.00000 -0.00118 -0.00139 -1.22010 D24 -2.85625 0.00467 0.00000 0.00716 0.00702 -2.84924 D25 -0.83469 0.00555 0.00000 0.01203 0.01205 -0.82264 D26 1.22878 0.00329 0.00000 0.01031 0.01031 1.23909 D27 -0.86921 -0.00013 0.00000 -0.00021 -0.00030 -0.86950 D28 1.15236 0.00076 0.00000 0.00467 0.00474 1.15710 D29 -3.06736 -0.00150 0.00000 0.00295 0.00300 -3.06436 D30 -0.93698 0.00061 0.00000 0.00241 0.00225 -0.93473 D31 1.08459 0.00149 0.00000 0.00728 0.00728 1.09188 D32 -3.13513 -0.00077 0.00000 0.00556 0.00554 -3.12958 D33 -0.96993 -0.00840 0.00000 -0.01081 -0.01066 -0.98060 D34 -2.92619 -0.00127 0.00000 -0.00750 -0.00740 -2.93359 D35 1.08083 -0.00799 0.00000 -0.01139 -0.01122 1.06961 D36 -0.87543 -0.00086 0.00000 -0.00809 -0.00795 -0.88338 D37 -3.10942 -0.00666 0.00000 -0.00586 -0.00578 -3.11520 D38 1.21750 0.00047 0.00000 -0.00256 -0.00251 1.21499 D39 -0.27534 -0.00143 0.00000 -0.00655 -0.00661 -0.28195 D40 -2.78272 0.00631 0.00000 0.00691 0.00694 -2.77578 D41 1.29053 0.00709 0.00000 0.01241 0.01219 1.30272 D42 -2.26076 -0.00795 0.00000 -0.02251 -0.02251 -2.28327 D43 1.51505 -0.00021 0.00000 -0.00906 -0.00897 1.50608 D44 -0.69489 0.00057 0.00000 -0.00355 -0.00372 -0.69861 D45 1.94744 -0.00706 0.00000 -0.01922 -0.01926 1.92817 D46 -0.55994 0.00068 0.00000 -0.00576 -0.00572 -0.56566 D47 -2.76988 0.00146 0.00000 -0.00026 -0.00047 -2.77035 D48 -0.59594 0.00060 0.00000 0.00970 0.00966 -0.58628 D49 -2.85861 -0.00490 0.00000 -0.00798 -0.00798 -2.86658 D50 1.39572 -0.00233 0.00000 -0.00188 -0.00162 1.39410 D51 1.45446 -0.00074 0.00000 0.00210 0.00230 1.45676 D52 1.87881 -0.00210 0.00000 0.00196 0.00188 1.88069 D53 -0.38386 -0.00761 0.00000 -0.01572 -0.01575 -0.39961 D54 -2.41272 -0.00504 0.00000 -0.00962 -0.00939 -2.42211 D55 -2.35398 -0.00345 0.00000 -0.00564 -0.00547 -2.35945 D56 -2.50633 0.00239 0.00000 0.02076 0.02052 -2.48581 D57 1.51419 -0.00311 0.00000 0.00308 0.00288 1.51707 D58 -0.51467 -0.00054 0.00000 0.00917 0.00924 -0.50543 D59 -0.45593 0.00105 0.00000 0.01316 0.01316 -0.44277 D60 -1.42481 -0.00283 0.00000 -0.01902 -0.01882 -1.44363 D61 -0.01308 -0.00490 0.00000 -0.01335 -0.01328 -0.02636 D62 -1.68964 -0.00044 0.00000 -0.03997 -0.03982 -1.72946 D63 -2.81104 -0.00071 0.00000 -0.01354 -0.01341 -2.82445 D64 0.51196 0.00110 0.00000 -0.00676 -0.00687 0.50509 D65 1.92370 -0.00097 0.00000 -0.00109 -0.00134 1.92236 D66 0.24714 0.00348 0.00000 -0.02770 -0.02788 0.21926 D67 -0.87427 0.00321 0.00000 -0.00128 -0.00146 -0.87573 D68 2.59646 -0.00482 0.00000 -0.01260 -0.01250 2.58397 D69 -2.27498 -0.00688 0.00000 -0.00693 -0.00696 -2.28195 D70 2.33164 -0.00243 0.00000 -0.03354 -0.03351 2.29814 D71 1.21023 -0.00270 0.00000 -0.00712 -0.00709 1.20314 D72 2.06813 0.01046 0.00000 0.05401 0.05375 2.12189 D73 0.68546 0.01291 0.00000 0.05730 0.05694 0.74240 D74 2.68099 0.00756 0.00000 0.04810 0.04762 2.72862 D75 0.28619 0.00153 0.00000 0.00309 0.00310 0.28929 D76 -1.09648 0.00398 0.00000 0.00638 0.00629 -1.09020 D77 0.89905 -0.00136 0.00000 -0.00282 -0.00303 0.89602 D78 -1.72354 0.00252 0.00000 0.00387 0.00407 -1.71947 D79 -3.10621 0.00497 0.00000 0.00716 0.00726 -3.09896 D80 -1.11068 -0.00037 0.00000 -0.00204 -0.00206 -1.11274 D81 -0.57362 0.00406 0.00000 0.02629 0.02639 -0.54723 D82 1.38759 0.00381 0.00000 0.01947 0.01944 1.40702 D83 -1.03787 -0.00197 0.00000 0.00406 0.00402 -1.03385 D84 3.13309 0.00008 0.00000 0.00566 0.00578 3.13887 D85 -1.18889 -0.00017 0.00000 -0.00116 -0.00117 -1.19006 D86 2.66884 -0.00595 0.00000 -0.01657 -0.01659 2.65226 D87 1.97211 0.00746 0.00000 0.01844 0.01849 1.99060 D88 -2.34987 0.00721 0.00000 0.01162 0.01154 -2.33833 D89 1.50786 0.00142 0.00000 -0.00379 -0.00388 1.50398 D90 -0.49629 0.00759 0.00000 0.01171 0.01175 -0.48454 D91 1.16108 0.00112 0.00000 0.00124 0.00138 1.16246 D92 2.44291 0.00523 0.00000 0.00770 0.00767 2.45057 D93 0.10912 -0.00329 0.00000 -0.02318 -0.02328 0.08584 D94 1.94128 -0.00343 0.00000 -0.01658 -0.01665 1.92463 D95 -1.37471 -0.00628 0.00000 -0.04171 -0.04178 -1.41649 D96 -0.87807 0.00109 0.00000 -0.00427 -0.00429 -0.88236 D97 0.95410 0.00095 0.00000 0.00234 0.00233 0.95643 D98 -2.36189 -0.00190 0.00000 -0.02279 -0.02280 -2.38469 D99 -1.83424 -0.00126 0.00000 -0.01524 -0.01519 -1.84943 D100 -0.00208 -0.00140 0.00000 -0.00864 -0.00857 -0.01064 D101 2.96512 -0.00425 0.00000 -0.03377 -0.03370 2.93143 D102 1.56963 0.00319 0.00000 0.01776 0.01779 1.58742 D103 -2.88139 0.00305 0.00000 0.02437 0.02441 -2.85698 D104 0.08581 0.00020 0.00000 -0.00076 -0.00072 0.08509 D105 -2.02142 0.00599 0.00000 0.02372 0.02391 -1.99751 D106 1.10735 0.00296 0.00000 0.01746 0.01752 1.12487 D107 0.00196 0.00268 0.00000 0.01074 0.01070 0.01266 D108 3.13073 -0.00036 0.00000 0.00448 0.00430 3.13504 D109 2.88259 -0.00045 0.00000 -0.02047 -0.02028 2.86232 D110 -0.27182 -0.00349 0.00000 -0.02673 -0.02667 -0.29849 D111 1.96263 -0.00176 0.00000 0.00477 0.00454 1.96717 D112 -1.19819 -0.00028 0.00000 0.00558 0.00543 -1.19277 D113 0.00151 -0.00032 0.00000 0.00372 0.00371 0.00522 D114 3.12387 0.00116 0.00000 0.00452 0.00460 3.12846 D115 -2.96967 0.00165 0.00000 0.02763 0.02752 -2.94215 D116 0.15269 0.00312 0.00000 0.02844 0.02841 0.18110 D117 -0.97847 0.00370 0.00000 0.01164 0.01163 -0.96684 D118 -0.00025 0.00199 0.00000 0.00309 0.00306 0.00280 D119 2.17954 0.00216 0.00000 0.01069 0.01063 2.19017 D120 -3.12543 0.00045 0.00000 0.00214 0.00206 -3.12337 D121 -0.00100 -0.00285 0.00000 -0.00831 -0.00828 -0.00929 D122 -3.13135 -0.00030 0.00000 -0.00295 -0.00287 -3.13422 Item Value Threshold Converged? Maximum Force 0.036880 0.000450 NO RMS Force 0.006285 0.000300 NO Maximum Displacement 0.097945 0.001800 NO RMS Displacement 0.015964 0.001200 NO Predicted change in Energy=-2.051943D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.055265 0.732074 -0.839022 2 6 0 1.423440 -0.507752 -0.365682 3 6 0 0.427183 -1.384895 0.015624 4 6 0 -0.702117 -0.733017 0.807716 5 6 0 -1.288921 0.406866 0.018933 6 6 0 -0.204815 0.943949 -1.359627 7 1 0 1.845526 1.467236 -1.080499 8 1 0 2.382575 -0.952278 -0.678096 9 1 0 0.709650 -2.387052 0.380885 10 1 0 -1.495301 -1.525564 0.912699 11 1 0 -0.394484 -0.411880 1.832472 12 1 0 -1.841506 1.160135 0.601989 13 1 0 -1.910529 0.017894 -0.795981 14 1 0 -0.501813 1.925303 -1.738371 15 6 0 -0.769953 -0.552416 -2.591369 16 6 0 -0.411682 -1.771721 -2.025381 17 6 0 -1.654962 -2.462084 -1.615727 18 8 0 -2.766961 -1.643578 -1.949716 19 6 0 -2.262337 -0.466863 -2.557475 20 8 0 -3.027274 0.403653 -2.929373 21 8 0 -1.861653 -3.542621 -1.094929 22 1 0 -0.125764 0.074157 -3.210353 23 1 0 0.574515 -2.238637 -2.054009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377234 0.000000 3 C 2.367798 1.381051 0.000000 4 C 2.818976 2.438360 1.525671 0.000000 5 C 2.517350 2.888141 2.481014 1.505274 0.000000 6 C 1.379754 2.397202 2.777454 2.785121 1.834167 7 H 1.106023 2.142358 3.368654 3.859657 3.486817 8 H 2.150509 1.102336 2.119425 3.430894 3.976556 9 H 3.366983 2.144441 1.103414 2.216101 3.454168 10 H 3.830253 3.345033 2.126140 1.126185 2.139087 11 H 3.247659 2.854107 2.218745 1.117091 2.181579 12 H 3.263591 3.791848 3.459472 2.219133 1.101235 13 H 3.050875 3.402472 2.844541 2.143821 1.096257 14 H 2.158034 3.392732 3.859655 3.686372 2.452204 15 C 2.837614 3.125164 2.987068 3.404556 2.828998 16 C 3.135022 2.778468 2.240319 3.031451 3.113680 17 C 4.260428 3.854683 2.856041 3.125806 3.322194 18 O 4.635383 4.621550 3.759260 3.563164 3.203826 19 C 3.923903 4.288424 3.833685 3.718822 2.889432 20 O 4.598320 5.216515 4.879056 4.545790 3.422629 21 O 5.181401 4.531453 3.335848 3.585870 4.143327 22 H 2.729632 3.291019 3.583505 4.138670 3.448466 23 H 3.245372 2.562632 2.243650 3.476514 3.842937 6 7 8 9 10 6 C 0.000000 7 H 2.134395 0.000000 8 H 3.279443 2.510855 0.000000 9 H 3.867971 4.275674 2.445137 0.000000 10 H 3.595457 4.908238 4.230508 2.426272 0.000000 11 H 3.473290 4.127241 3.782465 2.688406 1.816060 12 H 2.563870 4.064392 4.893236 4.374908 2.725688 13 H 2.021073 4.036024 4.402939 3.746214 2.339714 14 H 1.093028 2.480448 4.210029 4.955330 4.463593 15 C 2.018831 3.633518 3.709304 3.793338 3.708320 16 C 2.803727 4.059387 3.208509 2.725093 3.141199 17 C 3.710737 5.289559 4.411391 3.095720 2.701018 18 O 3.688915 5.630962 5.349078 4.251033 3.134401 19 C 2.767422 4.774593 5.034173 4.599326 3.708274 20 O 3.274492 5.319185 6.014421 5.719305 4.564026 21 O 4.790041 6.232339 4.989699 3.181975 2.869374 22 H 2.046454 3.219151 3.709131 4.433109 4.629718 23 H 3.349384 4.036915 2.610927 2.443153 3.686999 11 12 13 14 15 11 H 0.000000 12 H 2.465602 0.000000 13 H 3.064615 1.806599 0.000000 14 H 4.269059 2.803131 2.551625 0.000000 15 C 4.441971 3.778703 2.202178 2.634121 0.000000 16 C 4.090537 4.188466 2.638312 3.709242 1.391189 17 C 4.205023 4.251298 2.624421 4.538056 2.319903 18 O 4.631488 3.902368 2.196604 4.232313 2.364402 19 C 4.771115 3.578608 1.860543 3.081044 1.495219 20 O 5.501986 3.801162 2.438707 3.179915 2.474634 21 O 4.530321 4.999585 3.573377 5.671100 3.517452 22 H 5.073315 4.319383 3.002956 2.394762 1.091198 23 H 4.402356 4.943999 3.584691 4.312366 2.222542 16 17 18 19 20 16 C 0.000000 17 C 1.479920 0.000000 18 O 2.359976 1.420579 0.000000 19 C 2.326092 2.288384 1.417277 0.000000 20 O 3.520054 3.438220 2.284435 1.217060 0.000000 21 O 2.470677 1.217174 2.270817 3.429268 4.505212 22 H 2.212051 3.363598 3.393485 2.298673 2.933646 23 H 1.091519 2.283109 3.395649 3.382365 4.552015 21 22 23 21 O 0.000000 22 H 4.535351 0.000000 23 H 2.924914 2.678906 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 -2.345515 -0.884445 -0.478227 2 6 0 -2.408406 0.481876 -0.639431 3 6 0 -1.479455 1.262085 0.020588 4 6 0 -1.209676 0.822483 1.456430 5 6 0 -0.783580 -0.621059 1.478311 6 6 0 -1.172758 -1.496331 -0.085853 7 1 0 -3.126529 -1.513274 -0.945000 8 1 0 -2.852636 0.907080 -1.554311 9 1 0 -1.509889 2.356816 -0.114175 10 1 0 -0.338930 1.445559 1.805529 11 1 0 -2.069212 1.010623 2.144684 12 1 0 -0.906963 -1.143752 2.439710 13 1 0 0.248096 -0.712803 1.119134 14 1 0 -1.116577 -2.580415 0.041877 15 6 0 0.425800 -0.760665 -1.075340 16 6 0 0.318237 0.624111 -1.154284 17 6 0 1.360142 1.208483 -0.280724 18 8 0 2.100725 0.155327 0.319644 19 6 0 1.560447 -1.067431 -0.151138 20 8 0 2.025136 -2.126062 0.229124 21 8 0 1.670917 2.357841 -0.027927 22 1 0 -0.016213 -1.472856 -1.773996 23 1 0 -0.276791 1.191538 -1.872185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2102877 0.8662562 0.6610113 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1985753162 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.601244109766E-01 A.U. after 15 cycles Convg = 0.7059D-08 -V/T = 1.0004 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 0.027528139 0.020046265 -0.034780705 2 6 0.004312935 -0.024543730 -0.019816087 3 6 -0.011631047 0.009665294 0.049023159 4 6 -0.002051876 -0.006918302 -0.029822758 5 6 0.027981476 0.000317123 -0.058504563 6 6 -0.049332978 0.004209513 0.105311447 7 1 0.002949240 -0.000501590 -0.000225345 8 1 0.009825020 0.007495735 0.011962589 9 1 -0.005693446 -0.004486829 -0.009509132 10 1 -0.002846093 0.001504074 0.004476202 11 1 0.005930043 -0.001438360 -0.002225104 12 1 0.014940065 0.009676275 -0.002895859 13 1 -0.029993136 -0.003733809 0.021215126 14 1 -0.005995465 -0.006570340 -0.007838826 15 6 0.017534007 0.027938748 0.001751515 16 6 0.011728384 -0.008498491 0.022888403 17 6 0.004805544 0.004320416 -0.008077179 18 8 0.001919289 -0.000173085 -0.005102936 19 6 0.006096102 -0.008102400 -0.009342754 20 8 -0.010631797 -0.003858835 -0.000843204 21 8 -0.009248568 -0.002493413 0.002876651 22 1 -0.004044955 -0.006415937 -0.020566498 23 1 -0.004080880 -0.007438323 -0.009954140 ------------------------------------------------------------------- Cartesian Forces: Max 0.105311447 RMS 0.020881264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038047322 RMS 0.005717371 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 5 6 7 Eigenvalues --- -0.04991 -0.01628 0.00035 0.00276 0.00535 Eigenvalues --- 0.00652 0.00777 0.00805 0.00823 0.00913 Eigenvalues --- 0.00982 0.01130 0.01410 0.01535 0.01644 Eigenvalues --- 0.01816 0.01872 0.02048 0.02308 0.02754 Eigenvalues --- 0.02793 0.02954 0.03019 0.03186 0.03218 Eigenvalues --- 0.03361 0.03619 0.03862 0.04671 0.04942 Eigenvalues --- 0.05538 0.06130 0.07121 0.07398 0.07949 Eigenvalues --- 0.09241 0.09997 0.11533 0.12826 0.13229 Eigenvalues --- 0.15922 0.17851 0.18778 0.23059 0.24931 Eigenvalues --- 0.27998 0.29376 0.31055 0.32053 0.32353 Eigenvalues --- 0.33888 0.34358 0.34879 0.35206 0.35837 Eigenvalues --- 0.36944 0.41537 0.57853 0.65059 0.66791 Eigenvalues --- 0.77431 0.83241 1.212421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D102 D103 D109 1 0.45217 0.38538 -0.20635 -0.20053 0.19952 D110 D98 A48 D101 D95 1 0.19212 0.18509 -0.18501 0.17039 0.16326 RFO step: Lambda0=3.942084706D-04 Lambda=-7.30392393D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.280 Iteration 1 RMS(Cart)= 0.01799688 RMS(Int)= 0.00039913 Iteration 2 RMS(Cart)= 0.00038554 RMS(Int)= 0.00021552 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00021552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60260 0.01855 0.00000 0.00454 0.00500 2.60759 R2 2.60736 0.01675 0.00000 0.01415 0.01455 2.62191 R3 2.09008 0.00182 0.00000 -0.00158 -0.00158 2.08850 R4 2.60981 0.01485 0.00000 0.00956 0.00966 2.61947 R5 2.08311 0.00214 0.00000 -0.00118 -0.00118 2.08193 R6 2.88310 -0.01776 0.00000 -0.01268 -0.01256 2.87054 R7 2.08515 -0.00053 0.00000 -0.00100 -0.00100 2.08415 R8 4.23359 -0.00233 0.00000 -0.00780 -0.00793 4.22566 R9 4.23988 0.00089 0.00000 -0.00197 -0.00177 4.23811 R10 2.84456 0.00094 0.00000 0.00745 0.00708 2.85164 R11 2.12818 0.00136 0.00000 0.00022 0.00022 2.12840 R12 2.11100 -0.00082 0.00000 0.00083 0.00083 2.11182 R13 3.46607 -0.03805 0.00000 -0.18670 -0.18736 3.27872 R14 2.08103 -0.00241 0.00000 0.00001 0.00001 2.08104 R15 2.07163 -0.00165 0.00000 0.00278 0.00331 2.07494 R16 2.06552 -0.00155 0.00000 0.00181 0.00181 2.06734 R17 3.81504 0.00566 0.00000 0.04657 0.04596 3.86100 R18 3.86724 0.01483 0.00000 0.06064 0.06051 3.92775 R19 4.16151 -0.00935 0.00000 -0.05078 -0.05065 4.11087 R20 4.15098 0.00325 0.00000 0.02038 0.02035 4.17133 R21 3.51592 -0.00121 0.00000 -0.01025 -0.01004 3.50588 R22 4.60849 0.00264 0.00000 -0.00313 -0.00285 4.60564 R23 2.62897 0.01828 0.00000 0.00775 0.00759 2.63655 R24 2.82555 0.00433 0.00000 0.00350 0.00343 2.82899 R25 2.06206 -0.00118 0.00000 -0.00368 -0.00360 2.05847 R26 2.79664 0.00421 0.00000 0.00347 0.00346 2.80011 R27 2.06267 -0.00043 0.00000 -0.00072 -0.00078 2.06189 R28 2.68450 -0.00259 0.00000 -0.00308 -0.00307 2.68143 R29 2.30013 0.00501 0.00000 0.00111 0.00111 2.30124 R30 2.67826 -0.00239 0.00000 -0.00514 -0.00508 2.67319 R31 2.29991 0.00323 0.00000 0.00452 0.00442 2.30433 A1 2.10838 -0.00321 0.00000 -0.00863 -0.00881 2.09957 A2 2.07419 -0.00044 0.00000 0.00419 0.00417 2.07836 A3 2.05792 0.00546 0.00000 0.00934 0.00936 2.06728 A4 2.06440 -0.00754 0.00000 -0.01183 -0.01202 2.05238 A5 2.09234 0.00174 0.00000 0.00659 0.00651 2.09885 A6 2.03733 0.00869 0.00000 0.01292 0.01297 2.05030 A7 1.98880 0.00116 0.00000 -0.00060 -0.00070 1.98810 A8 2.07553 -0.00045 0.00000 0.00279 0.00297 2.07849 A9 1.69939 0.00007 0.00000 -0.00026 -0.00060 1.69879 A10 1.51038 -0.00031 0.00000 -0.00193 -0.00215 1.50823 A11 1.98853 0.00442 0.00000 0.01279 0.01254 2.00107 A12 1.84378 -0.00457 0.00000 -0.01128 -0.01106 1.83271 A13 2.33242 -0.00452 0.00000 -0.01038 -0.01021 2.32221 A14 1.81379 -0.00313 0.00000 -0.01063 -0.01054 1.80325 A15 1.51371 -0.00309 0.00000 -0.00890 -0.00880 1.50491 A16 1.91777 0.00970 0.00000 0.00503 0.00484 1.92261 A17 1.84319 0.00274 0.00000 0.01113 0.01102 1.85421 A18 1.97714 -0.00945 0.00000 -0.01232 -0.01209 1.96505 A19 1.88305 -0.00430 0.00000 -0.00167 -0.00144 1.88160 A20 1.95019 0.00005 0.00000 0.00011 -0.00008 1.95012 A21 1.88678 0.00135 0.00000 -0.00139 -0.00138 1.88540 A22 1.96619 0.00134 0.00000 0.01010 0.01009 1.97629 A23 2.02211 0.00305 0.00000 -0.00298 -0.00301 2.01911 A24 1.91972 -0.00457 0.00000 -0.01538 -0.01568 1.90404 A25 2.08774 -0.00749 0.00000 -0.01911 -0.01932 2.06842 A26 1.45085 0.00844 0.00000 0.03614 0.03631 1.48716 A27 1.93024 0.00030 0.00000 0.00044 0.00067 1.93091 A28 1.78364 0.00925 0.00000 0.04760 0.04800 1.83164 A29 2.11387 -0.00029 0.00000 -0.00588 -0.00686 2.10700 A30 1.95201 -0.00505 0.00000 -0.02648 -0.02704 1.92497 A31 1.81387 -0.00708 0.00000 -0.03795 -0.03819 1.77568 A32 1.94200 -0.00095 0.00000 -0.00272 -0.00279 1.93921 A33 1.64694 0.00154 0.00000 0.00873 0.00859 1.65553 A34 2.18718 -0.00049 0.00000 -0.00091 -0.00092 2.18626 A35 1.95843 -0.00250 0.00000 -0.00986 -0.01004 1.94839 A36 1.64961 -0.00189 0.00000 -0.00835 -0.00853 1.64108 A37 1.98696 -0.00590 0.00000 -0.01938 -0.01921 1.96775 A38 2.64644 0.00179 0.00000 0.00450 0.00447 2.65090 A39 2.69855 -0.00285 0.00000 -0.00990 -0.00983 2.68872 A40 2.59409 0.00103 0.00000 -0.00174 -0.00175 2.59234 A41 1.13497 0.00342 0.00000 0.00601 0.00590 1.14087 A42 1.12068 0.00369 0.00000 0.01107 0.01102 1.13170 A43 1.02585 -0.00328 0.00000 -0.00574 -0.00582 1.02003 A44 0.99513 -0.00408 0.00000 -0.02290 -0.02295 0.97218 A45 1.90637 -0.00159 0.00000 -0.00605 -0.00607 1.90030 A46 1.79585 0.00071 0.00000 0.00066 0.00043 1.79628 A47 1.59947 -0.00023 0.00000 0.01308 0.01304 1.61251 A48 2.23893 -0.00060 0.00000 -0.01814 -0.01815 2.22078 A49 1.87336 -0.00358 0.00000 -0.00177 -0.00186 1.87149 A50 2.19199 0.00398 0.00000 0.00663 0.00669 2.19868 A51 2.17637 -0.00170 0.00000 -0.00699 -0.00693 2.16944 A52 1.89203 -0.00078 0.00000 -0.00690 -0.00699 1.88504 A53 1.71422 0.00293 0.00000 0.01029 0.01021 1.72442 A54 1.88086 -0.00617 0.00000 -0.00561 -0.00548 1.87538 A55 2.21046 0.00548 0.00000 0.00664 0.00653 2.21699 A56 2.17335 0.00012 0.00000 -0.00215 -0.00219 2.17116 A57 1.90049 0.00608 0.00000 0.00549 0.00539 1.90588 A58 2.31206 0.00690 0.00000 0.00599 0.00604 2.31810 A59 2.07050 -0.01296 0.00000 -0.01144 -0.01139 2.05911 A60 1.57792 -0.00137 0.00000 -0.00004 -0.00009 1.57783 A61 1.87600 -0.00075 0.00000 -0.00194 -0.00199 1.87401 A62 1.89399 0.00439 0.00000 0.00363 0.00364 1.89762 A63 2.29337 0.00382 0.00000 0.00797 0.00801 2.30138 A64 2.09568 -0.00825 0.00000 -0.01172 -0.01178 2.08389 D1 -0.38964 0.00520 0.00000 0.02400 0.02402 -0.36562 D2 2.29691 0.01433 0.00000 0.04572 0.04552 2.34243 D3 3.06812 -0.00232 0.00000 0.00465 0.00482 3.07294 D4 -0.52851 0.00682 0.00000 0.02637 0.02632 -0.50219 D5 0.97364 -0.00625 0.00000 -0.02075 -0.02123 0.95242 D6 -3.13961 0.00038 0.00000 0.01343 0.01346 -3.12616 D7 -0.76846 -0.01062 0.00000 -0.04399 -0.04321 -0.81167 D8 -1.32189 -0.00693 0.00000 -0.02530 -0.02503 -1.34693 D9 -2.48125 0.00017 0.00000 -0.00245 -0.00304 -2.48429 D10 -0.31133 0.00681 0.00000 0.03174 0.03165 -0.27968 D11 2.05983 -0.00420 0.00000 -0.02568 -0.02502 2.03481 D12 1.50639 -0.00050 0.00000 -0.00699 -0.00684 1.49955 D13 -0.73613 0.01001 0.00000 0.03265 0.03235 -0.70378 D14 3.12435 0.00137 0.00000 0.00763 0.00733 3.13168 D15 1.19746 0.00521 0.00000 0.01951 0.01927 1.21673 D16 1.65243 0.00503 0.00000 0.01925 0.01902 1.67145 D17 2.84626 0.00279 0.00000 0.01300 0.01290 2.85916 D18 0.42356 -0.00585 0.00000 -0.01203 -0.01213 0.41143 D19 -1.50333 -0.00200 0.00000 -0.00014 -0.00018 -1.50352 D20 -1.04836 -0.00218 0.00000 -0.00041 -0.00043 -1.04879 D21 0.97476 -0.00240 0.00000 -0.01353 -0.01402 0.96074 D22 3.00136 -0.00122 0.00000 -0.00702 -0.00727 2.99409 D23 -1.22010 -0.00300 0.00000 -0.00835 -0.00862 -1.22872 D24 -2.84924 0.00382 0.00000 0.00635 0.00613 -2.84311 D25 -0.82264 0.00500 0.00000 0.01286 0.01288 -0.80976 D26 1.23909 0.00322 0.00000 0.01153 0.01153 1.25062 D27 -0.86950 -0.00050 0.00000 -0.00688 -0.00711 -0.87661 D28 1.15710 0.00068 0.00000 -0.00037 -0.00036 1.15674 D29 -3.06436 -0.00110 0.00000 -0.00170 -0.00171 -3.06607 D30 -0.93473 0.00038 0.00000 -0.00136 -0.00167 -0.93640 D31 1.09188 0.00156 0.00000 0.00515 0.00508 1.09695 D32 -3.12958 -0.00022 0.00000 0.00382 0.00373 -3.12586 D33 -0.98060 -0.00707 0.00000 -0.01164 -0.01139 -0.99199 D34 -2.93359 -0.00131 0.00000 -0.00780 -0.00759 -2.94117 D35 1.06961 -0.00712 0.00000 -0.01567 -0.01554 1.05407 D36 -0.88338 -0.00137 0.00000 -0.01184 -0.01174 -0.89512 D37 -3.11520 -0.00563 0.00000 -0.01125 -0.01113 -3.12633 D38 1.21499 0.00012 0.00000 -0.00741 -0.00733 1.20766 D39 -0.28195 -0.00145 0.00000 -0.01113 -0.01135 -0.29330 D40 -2.77578 0.00567 0.00000 0.01231 0.01237 -2.76340 D41 1.30272 0.00677 0.00000 0.02747 0.02720 1.32992 D42 -2.28327 -0.00740 0.00000 -0.02603 -0.02619 -2.30946 D43 1.50608 -0.00028 0.00000 -0.00259 -0.00246 1.50362 D44 -0.69861 0.00083 0.00000 0.01257 0.01236 -0.68625 D45 1.92817 -0.00637 0.00000 -0.02334 -0.02354 1.90463 D46 -0.56566 0.00075 0.00000 0.00010 0.00018 -0.56547 D47 -2.77035 0.00186 0.00000 0.01527 0.01501 -2.75534 D48 -0.58628 0.00136 0.00000 0.01940 0.01963 -0.56665 D49 -2.86658 -0.00414 0.00000 -0.00489 -0.00486 -2.87144 D50 1.39410 -0.00184 0.00000 0.00267 0.00300 1.39710 D51 1.45676 -0.00023 0.00000 0.01010 0.01039 1.46715 D52 1.88069 -0.00158 0.00000 0.00215 0.00228 1.88297 D53 -0.39961 -0.00708 0.00000 -0.02213 -0.02221 -0.42182 D54 -2.42211 -0.00477 0.00000 -0.01457 -0.01435 -2.43646 D55 -2.35945 -0.00317 0.00000 -0.00714 -0.00696 -2.36641 D56 -2.48581 0.00292 0.00000 0.02146 0.02133 -2.46448 D57 1.51707 -0.00258 0.00000 -0.00282 -0.00316 1.51391 D58 -0.50543 -0.00027 0.00000 0.00474 0.00470 -0.50073 D59 -0.44277 0.00133 0.00000 0.01217 0.01209 -0.43068 D60 -1.44363 -0.00343 0.00000 -0.01928 -0.01885 -1.46248 D61 -0.02636 -0.00657 0.00000 -0.04085 -0.04066 -0.06702 D62 -1.72946 -0.00105 0.00000 -0.01671 -0.01661 -1.74607 D63 -2.82445 -0.00132 0.00000 -0.00965 -0.00940 -2.83385 D64 0.50509 0.00083 0.00000 0.00366 0.00373 0.50882 D65 1.92236 -0.00231 0.00000 -0.01791 -0.01808 1.90428 D66 0.21926 0.00321 0.00000 0.00622 0.00597 0.22523 D67 -0.87573 0.00293 0.00000 0.01329 0.01318 -0.86256 D68 2.58397 -0.00410 0.00000 -0.00366 -0.00338 2.58059 D69 -2.28195 -0.00724 0.00000 -0.02523 -0.02519 -2.30714 D70 2.29814 -0.00172 0.00000 -0.00109 -0.00113 2.29700 D71 1.20314 -0.00200 0.00000 0.00597 0.00607 1.20922 D72 2.12189 0.01151 0.00000 0.05811 0.05795 2.17983 D73 0.74240 0.01261 0.00000 0.04790 0.04753 0.78993 D74 2.72862 0.00826 0.00000 0.04376 0.04319 2.77181 D75 0.28929 0.00167 0.00000 0.00720 0.00733 0.29662 D76 -1.09020 0.00277 0.00000 -0.00301 -0.00309 -1.09328 D77 0.89602 -0.00158 0.00000 -0.00715 -0.00743 0.88859 D78 -1.71947 0.00267 0.00000 0.00870 0.00908 -1.71039 D79 -3.09896 0.00377 0.00000 -0.00151 -0.00133 -3.10029 D80 -1.11274 -0.00058 0.00000 -0.00565 -0.00568 -1.11841 D81 -0.54723 0.00444 0.00000 0.02452 0.02478 -0.52245 D82 1.40702 0.00362 0.00000 0.01346 0.01340 1.42043 D83 -1.03385 -0.00189 0.00000 0.00413 0.00422 -1.02963 D84 3.13887 0.00118 0.00000 0.01575 0.01599 -3.12832 D85 -1.19006 0.00035 0.00000 0.00469 0.00461 -1.18545 D86 2.65226 -0.00516 0.00000 -0.00464 -0.00457 2.64769 D87 1.99060 0.00712 0.00000 0.02752 0.02771 2.01830 D88 -2.33833 0.00630 0.00000 0.01646 0.01632 -2.32201 D89 1.50398 0.00079 0.00000 0.00713 0.00714 1.51112 D90 -0.48454 0.00752 0.00000 0.02582 0.02587 -0.45867 D91 1.16246 0.00061 0.00000 -0.00596 -0.00600 1.15646 D92 2.45057 0.00439 0.00000 0.00622 0.00616 2.45674 D93 0.08584 -0.00378 0.00000 -0.01981 -0.01986 0.06598 D94 1.92463 -0.00346 0.00000 -0.01347 -0.01358 1.91104 D95 -1.41649 -0.00671 0.00000 -0.01994 -0.02005 -1.43654 D96 -0.88236 0.00039 0.00000 -0.00163 -0.00154 -0.88390 D97 0.95643 0.00071 0.00000 0.00471 0.00474 0.96117 D98 -2.38469 -0.00254 0.00000 -0.00176 -0.00173 -2.38642 D99 -1.84943 -0.00210 0.00000 -0.01687 -0.01663 -1.86606 D100 -0.01064 -0.00178 0.00000 -0.01054 -0.01035 -0.02100 D101 2.93143 -0.00503 0.00000 -0.01701 -0.01682 2.91460 D102 1.58742 0.00294 0.00000 -0.00799 -0.00786 1.57956 D103 -2.85698 0.00326 0.00000 -0.00165 -0.00158 -2.85856 D104 0.08509 0.00001 0.00000 -0.00812 -0.00805 0.07704 D105 -1.99751 0.00599 0.00000 0.02226 0.02228 -1.97523 D106 1.12487 0.00313 0.00000 0.01476 0.01467 1.13954 D107 0.01266 0.00311 0.00000 0.01507 0.01493 0.02759 D108 3.13504 0.00024 0.00000 0.00757 0.00732 -3.14083 D109 2.86232 -0.00067 0.00000 0.00917 0.00922 2.87153 D110 -0.29849 -0.00353 0.00000 0.00167 0.00161 -0.29688 D111 1.96717 -0.00148 0.00000 -0.00224 -0.00246 1.96471 D112 -1.19277 -0.00025 0.00000 0.00033 0.00019 -1.19257 D113 0.00522 -0.00004 0.00000 0.00271 0.00262 0.00784 D114 3.12846 0.00119 0.00000 0.00528 0.00528 3.13374 D115 -2.94215 0.00234 0.00000 0.00774 0.00762 -2.93453 D116 0.18110 0.00357 0.00000 0.01031 0.01028 0.19137 D117 -0.96684 0.00370 0.00000 0.01656 0.01647 -0.95037 D118 0.00280 0.00197 0.00000 0.00678 0.00676 0.00956 D119 2.19017 0.00246 0.00000 0.01422 0.01409 2.20426 D120 -3.12337 0.00073 0.00000 0.00444 0.00437 -3.11900 D121 -0.00929 -0.00311 0.00000 -0.01322 -0.01312 -0.02241 D122 -3.13422 -0.00077 0.00000 -0.00695 -0.00685 -3.14107 Item Value Threshold Converged? Maximum Force 0.038047 0.000450 NO RMS Force 0.005717 0.000300 NO Maximum Displacement 0.118305 0.001800 NO RMS Displacement 0.017951 0.001200 NO Predicted change in Energy=-2.106826D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.060262 0.730860 -0.827254 2 6 0 1.436185 -0.515878 -0.370754 3 6 0 0.430676 -1.387773 0.016799 4 6 0 -0.697587 -0.723167 0.786709 5 6 0 -1.267357 0.423378 -0.012004 6 6 0 -0.226933 0.944743 -1.298861 7 1 0 1.843114 1.468715 -1.080536 8 1 0 2.397133 -0.954902 -0.683164 9 1 0 0.702853 -2.394119 0.376718 10 1 0 -1.504717 -1.500976 0.896728 11 1 0 -0.386730 -0.400199 1.810393 12 1 0 -1.808763 1.186821 0.568312 13 1 0 -1.903365 0.022540 -0.812286 14 1 0 -0.528121 1.926596 -1.675766 15 6 0 -0.770751 -0.552524 -2.578284 16 6 0 -0.408762 -1.778242 -2.018665 17 6 0 -1.656699 -2.470718 -1.620265 18 8 0 -2.769442 -1.656124 -1.954435 19 6 0 -2.265986 -0.481311 -2.560578 20 8 0 -3.044149 0.379052 -2.936304 21 8 0 -1.874695 -3.551870 -1.103998 22 1 0 -0.133026 0.085345 -3.189012 23 1 0 0.574941 -2.249339 -2.048787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379878 0.000000 3 C 2.365884 1.386163 0.000000 4 C 2.794478 2.436324 1.519026 0.000000 5 C 2.485355 2.884449 2.482824 1.509022 0.000000 6 C 1.387455 2.400158 2.757542 2.711649 1.735023 7 H 1.105187 2.146623 3.370259 3.840067 3.451017 8 H 2.156334 1.101709 2.131731 3.433878 3.972229 9 H 3.367905 2.150414 1.102885 2.218424 3.459932 10 H 3.812128 3.350498 2.129046 1.126299 2.141325 11 H 3.214072 2.844961 2.204639 1.117528 2.185157 12 H 3.222858 3.782951 3.456557 2.220465 1.101241 13 H 3.047135 3.411369 2.850283 2.136999 1.098011 14 H 2.161648 3.395178 3.843060 3.621291 2.360982 15 C 2.840033 3.121714 2.979182 3.370112 2.790125 16 C 3.142147 2.777230 2.236121 3.011101 3.100163 17 C 4.273271 3.866344 2.865290 3.125277 3.333750 18 O 4.651329 4.636325 3.768094 3.560458 3.217705 19 C 3.941789 4.301465 3.838819 3.704416 2.882872 20 O 4.627964 5.239880 4.890490 4.536746 3.422058 21 O 5.199263 4.551574 3.354734 3.600266 4.167002 22 H 2.723698 3.281231 3.572823 4.096191 3.390333 23 H 3.257186 2.561723 2.242711 3.462451 3.832227 6 7 8 9 10 6 C 0.000000 7 H 2.146464 0.000000 8 H 3.297492 2.517690 0.000000 9 H 3.849684 4.283138 2.462778 0.000000 10 H 3.526313 4.892506 4.244842 2.437516 0.000000 11 H 3.391440 4.101526 3.778282 2.686696 1.815596 12 H 2.459090 4.016761 4.882902 4.378134 2.724804 13 H 1.974244 4.024859 4.412069 3.747846 2.323952 14 H 1.093987 2.487310 4.224382 4.939288 4.395420 15 C 2.043152 3.627802 3.713338 3.780876 3.676136 16 C 2.822380 4.061252 3.214732 2.711615 3.126901 17 C 3.716572 5.297087 4.428251 3.092135 2.701621 18 O 3.695759 5.639503 5.366687 4.246851 3.122936 19 C 2.789856 4.783077 5.049124 4.593534 3.684049 20 O 3.307254 5.340092 6.038511 5.718970 4.538336 21 O 4.792976 6.247314 5.016957 3.190089 2.888937 22 H 2.078475 3.203829 3.709865 4.422768 4.592519 23 H 3.377507 4.045948 2.619327 2.433187 3.682538 11 12 13 14 15 11 H 0.000000 12 H 2.466490 0.000000 13 H 3.058976 1.808466 0.000000 14 H 4.193718 2.687601 2.502463 0.000000 15 C 4.408079 3.742172 2.175376 2.649422 0.000000 16 C 4.069542 4.176608 2.632870 3.722586 1.395204 17 C 4.203485 4.265042 2.632492 4.540169 2.319951 18 O 4.629102 3.920394 2.207375 4.235216 2.366830 19 C 4.758526 3.575146 1.855232 3.098561 1.497034 20 O 5.495474 3.802762 2.437199 3.211579 2.482810 21 O 4.543209 5.025551 3.586408 5.670429 3.519700 22 H 5.029331 4.258971 2.964266 2.415826 1.089293 23 H 4.386046 4.933401 3.582230 4.335242 2.229448 16 17 18 19 20 16 C 0.000000 17 C 1.481753 0.000000 18 O 2.364708 1.418954 0.000000 19 C 2.329158 2.283235 1.414589 0.000000 20 O 3.527214 3.431933 2.276285 1.219398 0.000000 21 O 2.476152 1.217761 2.262226 3.420974 4.491894 22 H 2.217814 3.363927 3.392283 2.294678 2.936794 23 H 1.091106 2.283168 3.397897 3.385073 4.560037 21 22 23 21 O 0.000000 22 H 4.539827 0.000000 23 H 2.930858 2.692969 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 -2.363970 -0.854578 -0.487463 2 6 0 -2.411336 0.515421 -0.645338 3 6 0 -1.474233 1.273397 0.039322 4 6 0 -1.203616 0.787800 1.452970 5 6 0 -0.800198 -0.666188 1.435066 6 6 0 -1.199241 -1.468932 -0.050421 7 1 0 -3.139174 -1.477930 -0.969053 8 1 0 -2.855216 0.954584 -1.553010 9 1 0 -1.483616 2.370146 -0.076470 10 1 0 -0.325086 1.384424 1.828168 11 1 0 -2.064709 0.969878 2.141618 12 1 0 -0.939576 -1.211903 2.381375 13 1 0 0.239710 -0.746197 1.091820 14 1 0 -1.149491 -2.555842 0.063410 15 6 0 0.412079 -0.744476 -1.076716 16 6 0 0.318099 0.646053 -1.141451 17 6 0 1.374064 1.204118 -0.264471 18 8 0 2.108106 0.138643 0.318089 19 6 0 1.559245 -1.069696 -0.171534 20 8 0 2.031454 -2.132951 0.193761 21 8 0 1.705179 2.343321 0.010340 22 1 0 -0.038339 -1.449435 -1.774366 23 1 0 -0.267770 1.232654 -1.850795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221503 0.8623300 0.6580788 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4259457305 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.394787943549E-01 A.U. after 15 cycles Convg = 0.5597D-08 -V/T = 1.0003 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 0.023109939 0.018367868 -0.035350035 2 6 -0.000004024 -0.023215247 -0.018339177 3 6 -0.006076272 0.010628652 0.043220967 4 6 -0.004050276 -0.006908184 -0.024793934 5 6 0.032288541 0.001733988 -0.063020528 6 6 -0.041755112 0.004519453 0.110694203 7 1 0.002227538 -0.000906995 -0.001217165 8 1 0.008679487 0.006924448 0.011534305 9 1 -0.005474256 -0.004018882 -0.008750524 10 1 -0.002151546 0.001452404 0.004274820 11 1 0.005009005 -0.001017974 -0.001797485 12 1 0.012761554 0.008353952 -0.001183014 13 1 -0.033889626 -0.004066955 0.022809449 14 1 -0.004448442 -0.005555855 -0.009578716 15 6 0.015396027 0.019242200 0.000165603 16 6 0.008209929 -0.003116394 0.019862976 17 6 0.004208030 0.001829007 -0.006047879 18 8 0.002958233 -0.000659521 -0.005416778 19 6 0.003472797 -0.003062114 -0.009850639 20 8 -0.006265698 -0.006226967 -0.000302462 21 8 -0.007355248 -0.001975601 0.002305592 22 1 -0.002987134 -0.005336426 -0.019179939 23 1 -0.003863446 -0.006984855 -0.010039641 ------------------------------------------------------------------- Cartesian Forces: Max 0.110694203 RMS 0.020583753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036998444 RMS 0.005170097 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 6 7 8 Eigenvalues --- -0.04989 -0.00479 0.00029 0.00285 0.00545 Eigenvalues --- 0.00654 0.00791 0.00805 0.00838 0.00965 Eigenvalues --- 0.01009 0.01134 0.01407 0.01533 0.01669 Eigenvalues --- 0.01837 0.01877 0.02025 0.02321 0.02758 Eigenvalues --- 0.02791 0.02969 0.03073 0.03188 0.03308 Eigenvalues --- 0.03358 0.03744 0.03959 0.04682 0.04933 Eigenvalues --- 0.05502 0.06161 0.07122 0.07425 0.07937 Eigenvalues --- 0.09242 0.09983 0.11522 0.12823 0.13240 Eigenvalues --- 0.15910 0.17847 0.18802 0.23079 0.24932 Eigenvalues --- 0.27988 0.29357 0.31046 0.32059 0.32354 Eigenvalues --- 0.33917 0.34377 0.34879 0.35207 0.35835 Eigenvalues --- 0.36944 0.41585 0.57868 0.65036 0.66902 Eigenvalues --- 0.77437 0.83328 1.212461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D102 D103 D109 1 0.46008 0.37032 -0.20867 -0.20054 0.20016 D110 A48 D98 D101 D95 1 0.19133 -0.19020 0.18131 0.16080 0.15189 RFO step: Lambda0=7.946936861D-04 Lambda=-6.44006649D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.268 Iteration 1 RMS(Cart)= 0.01520829 RMS(Int)= 0.00037980 Iteration 2 RMS(Cart)= 0.00037709 RMS(Int)= 0.00021918 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00021918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60759 0.01586 0.00000 0.00184 0.00224 2.60983 R2 2.62191 0.01178 0.00000 0.01633 0.01666 2.63857 R3 2.08850 0.00125 0.00000 -0.00205 -0.00205 2.08645 R4 2.61947 0.01024 0.00000 0.01079 0.01090 2.63037 R5 2.08193 0.00154 0.00000 -0.00090 -0.00090 2.08102 R6 2.87054 -0.01460 0.00000 0.00030 0.00037 2.87091 R7 2.08415 -0.00054 0.00000 -0.00108 -0.00108 2.08307 R8 4.22566 -0.00209 0.00000 -0.04598 -0.04609 4.17957 R9 4.23811 0.00107 0.00000 -0.00397 -0.00387 4.23424 R10 2.85164 0.00107 0.00000 0.00477 0.00435 2.85599 R11 2.12840 0.00096 0.00000 -0.00060 -0.00060 2.12780 R12 2.11182 -0.00055 0.00000 0.00119 0.00119 2.11301 R13 3.27872 -0.03700 0.00000 -0.16084 -0.16142 3.11730 R14 2.08104 -0.00111 0.00000 0.00243 0.00243 2.08347 R15 2.07494 -0.00015 0.00000 0.00518 0.00560 2.08054 R16 2.06734 -0.00046 0.00000 0.00349 0.00349 2.07082 R17 3.86100 0.00763 0.00000 0.01447 0.01407 3.87507 R18 3.92775 0.01544 0.00000 0.06682 0.06664 3.99439 R19 4.11087 -0.00899 0.00000 -0.03478 -0.03460 4.07627 R20 4.17133 0.00338 0.00000 0.00611 0.00624 4.17758 R21 3.50588 -0.00103 0.00000 -0.01327 -0.01308 3.49280 R22 4.60564 0.00128 0.00000 -0.00862 -0.00846 4.59718 R23 2.63655 0.01284 0.00000 0.01154 0.01148 2.64804 R24 2.82899 0.00398 0.00000 0.00386 0.00378 2.83277 R25 2.05847 -0.00100 0.00000 -0.00312 -0.00299 2.05547 R26 2.80011 0.00357 0.00000 0.00182 0.00173 2.80183 R27 2.06189 -0.00055 0.00000 -0.00033 -0.00032 2.06158 R28 2.68143 -0.00194 0.00000 -0.00192 -0.00195 2.67948 R29 2.30124 0.00405 0.00000 0.00162 0.00162 2.30285 R30 2.67319 -0.00131 0.00000 0.00050 0.00036 2.67354 R31 2.30433 0.00052 0.00000 0.00153 0.00159 2.30592 A1 2.09957 -0.00351 0.00000 -0.01035 -0.01057 2.08900 A2 2.07836 0.00025 0.00000 0.00730 0.00729 2.08566 A3 2.06728 0.00480 0.00000 0.00846 0.00847 2.07576 A4 2.05238 -0.00575 0.00000 -0.00881 -0.00896 2.04342 A5 2.09885 0.00121 0.00000 0.00569 0.00554 2.10440 A6 2.05030 0.00710 0.00000 0.01154 0.01156 2.06186 A7 1.98810 0.00133 0.00000 -0.00132 -0.00131 1.98678 A8 2.07849 -0.00025 0.00000 0.00291 0.00308 2.08157 A9 1.69879 -0.00055 0.00000 -0.00330 -0.00365 1.69514 A10 1.50823 -0.00092 0.00000 -0.00645 -0.00667 1.50155 A11 2.00107 0.00367 0.00000 0.00827 0.00805 2.00912 A12 1.83271 -0.00381 0.00000 -0.00366 -0.00344 1.82927 A13 2.32221 -0.00383 0.00000 -0.00032 -0.00021 2.32200 A14 1.80325 -0.00285 0.00000 -0.00792 -0.00785 1.79541 A15 1.50491 -0.00269 0.00000 -0.00716 -0.00704 1.49787 A16 1.92261 0.00742 0.00000 0.00135 0.00105 1.92366 A17 1.85421 0.00259 0.00000 0.00838 0.00837 1.86258 A18 1.96505 -0.00766 0.00000 -0.00942 -0.00924 1.95581 A19 1.88160 -0.00306 0.00000 0.00249 0.00270 1.88431 A20 1.95012 -0.00010 0.00000 -0.00059 -0.00069 1.94943 A21 1.88540 0.00092 0.00000 -0.00129 -0.00132 1.88409 A22 1.97629 0.00142 0.00000 0.00836 0.00839 1.98468 A23 2.01911 0.00216 0.00000 -0.00432 -0.00433 2.01477 A24 1.90404 -0.00443 0.00000 -0.01579 -0.01596 1.88808 A25 2.06842 -0.00678 0.00000 -0.01427 -0.01446 2.05396 A26 1.48716 0.00851 0.00000 0.03246 0.03254 1.51970 A27 1.93091 0.00047 0.00000 0.00162 0.00172 1.93263 A28 1.83164 0.00979 0.00000 0.04712 0.04753 1.87918 A29 2.10700 -0.00101 0.00000 -0.00928 -0.01052 2.09649 A30 1.92497 -0.00544 0.00000 -0.03072 -0.03140 1.89357 A31 1.77568 -0.00734 0.00000 -0.04178 -0.04214 1.73354 A32 1.93921 -0.00032 0.00000 0.00208 0.00199 1.94119 A33 1.65553 0.00109 0.00000 0.01285 0.01296 1.66849 A34 2.18626 -0.00105 0.00000 0.00501 0.00506 2.19132 A35 1.94839 -0.00267 0.00000 -0.01202 -0.01242 1.93598 A36 1.64108 -0.00220 0.00000 -0.01392 -0.01410 1.62698 A37 1.96775 -0.00550 0.00000 -0.02619 -0.02620 1.94155 A38 2.65090 0.00141 0.00000 -0.00289 -0.00319 2.64771 A39 2.68872 -0.00275 0.00000 -0.01802 -0.01809 2.67063 A40 2.59234 0.00093 0.00000 -0.00110 -0.00121 2.59113 A41 1.14087 0.00287 0.00000 0.00635 0.00622 1.14709 A42 1.13170 0.00311 0.00000 0.00939 0.00941 1.14111 A43 1.02003 -0.00297 0.00000 -0.00226 -0.00236 1.01767 A44 0.97218 -0.00395 0.00000 -0.01717 -0.01721 0.95497 A45 1.90030 -0.00171 0.00000 -0.00690 -0.00695 1.89335 A46 1.79628 0.00054 0.00000 0.00021 0.00001 1.79629 A47 1.61251 0.00027 0.00000 0.01050 0.01047 1.62298 A48 2.22078 -0.00109 0.00000 0.00228 0.00223 2.22301 A49 1.87149 -0.00265 0.00000 -0.00318 -0.00325 1.86824 A50 2.19868 0.00342 0.00000 0.00236 0.00218 2.20086 A51 2.16944 -0.00188 0.00000 -0.00676 -0.00682 2.16262 A52 1.88504 -0.00070 0.00000 -0.00207 -0.00224 1.88281 A53 1.72442 0.00227 0.00000 0.00351 0.00352 1.72795 A54 1.87538 -0.00433 0.00000 -0.00249 -0.00243 1.87295 A55 2.21699 0.00428 0.00000 0.00252 0.00239 2.21938 A56 2.17116 -0.00049 0.00000 -0.00468 -0.00489 2.16628 A57 1.90588 0.00446 0.00000 0.00343 0.00333 1.90920 A58 2.31810 0.00563 0.00000 0.00461 0.00466 2.32276 A59 2.05911 -0.01008 0.00000 -0.00804 -0.00798 2.05113 A60 1.57783 -0.00115 0.00000 0.00412 0.00412 1.58196 A61 1.87401 -0.00061 0.00000 -0.00032 -0.00028 1.87373 A62 1.89762 0.00304 0.00000 0.00216 0.00212 1.89974 A63 2.30138 0.00370 0.00000 0.00786 0.00797 2.30935 A64 2.08389 -0.00680 0.00000 -0.01014 -0.01023 2.07367 D1 -0.36562 0.00528 0.00000 0.03268 0.03267 -0.33295 D2 2.34243 0.01341 0.00000 0.05658 0.05634 2.39877 D3 3.07294 -0.00145 0.00000 0.01057 0.01072 3.08366 D4 -0.50219 0.00668 0.00000 0.03447 0.03439 -0.46780 D5 0.95242 -0.00672 0.00000 -0.02403 -0.02443 0.92799 D6 -3.12616 0.00121 0.00000 0.01574 0.01562 -3.11053 D7 -0.81167 -0.01027 0.00000 -0.04807 -0.04730 -0.85897 D8 -1.34693 -0.00657 0.00000 -0.03148 -0.03106 -1.37799 D9 -2.48429 -0.00078 0.00000 -0.00223 -0.00278 -2.48707 D10 -0.27968 0.00714 0.00000 0.03754 0.03727 -0.24241 D11 2.03481 -0.00434 0.00000 -0.02627 -0.02565 2.00915 D12 1.49955 -0.00064 0.00000 -0.00968 -0.00941 1.49014 D13 -0.70378 0.00904 0.00000 0.01981 0.01948 -0.68431 D14 3.13168 0.00098 0.00000 0.00298 0.00264 3.13432 D15 1.21673 0.00482 0.00000 0.01355 0.01330 1.23004 D16 1.67145 0.00457 0.00000 0.01524 0.01497 1.68642 D17 2.85916 0.00250 0.00000 -0.00213 -0.00225 2.85690 D18 0.41143 -0.00555 0.00000 -0.01896 -0.01909 0.39234 D19 -1.50352 -0.00171 0.00000 -0.00839 -0.00842 -1.51194 D20 -1.04879 -0.00196 0.00000 -0.00669 -0.00676 -1.05556 D21 0.96074 -0.00308 0.00000 -0.01094 -0.01133 0.94941 D22 2.99409 -0.00148 0.00000 -0.00266 -0.00290 2.99120 D23 -1.22872 -0.00296 0.00000 -0.00417 -0.00440 -1.23312 D24 -2.84311 0.00304 0.00000 0.00314 0.00294 -2.84017 D25 -0.80976 0.00465 0.00000 0.01142 0.01137 -0.79838 D26 1.25062 0.00317 0.00000 0.00990 0.00987 1.26049 D27 -0.87661 -0.00094 0.00000 -0.00463 -0.00474 -0.88135 D28 1.15674 0.00067 0.00000 0.00365 0.00369 1.16044 D29 -3.06607 -0.00081 0.00000 0.00214 0.00219 -3.06388 D30 -0.93640 -0.00014 0.00000 0.00098 0.00081 -0.93559 D31 1.09695 0.00147 0.00000 0.00926 0.00925 1.10620 D32 -3.12586 -0.00001 0.00000 0.00775 0.00774 -3.11812 D33 -0.99199 -0.00594 0.00000 -0.01243 -0.01223 -1.00421 D34 -2.94117 -0.00195 0.00000 -0.01055 -0.01036 -2.95153 D35 1.05407 -0.00580 0.00000 -0.01610 -0.01593 1.03814 D36 -0.89512 -0.00180 0.00000 -0.01421 -0.01406 -0.90918 D37 -3.12633 -0.00461 0.00000 -0.01197 -0.01189 -3.13822 D38 1.20766 -0.00062 0.00000 -0.01008 -0.01002 1.19764 D39 -0.29330 -0.00177 0.00000 -0.00788 -0.00798 -0.30127 D40 -2.76340 0.00513 0.00000 0.01107 0.01119 -2.75221 D41 1.32992 0.00654 0.00000 0.02543 0.02524 1.35516 D42 -2.30946 -0.00709 0.00000 -0.01997 -0.02005 -2.32951 D43 1.50362 -0.00019 0.00000 -0.00102 -0.00089 1.50273 D44 -0.68625 0.00123 0.00000 0.01334 0.01316 -0.67308 D45 1.90463 -0.00624 0.00000 -0.01961 -0.01974 1.88489 D46 -0.56547 0.00066 0.00000 -0.00065 -0.00057 -0.56605 D47 -2.75534 0.00208 0.00000 0.01370 0.01348 -2.74187 D48 -0.56665 0.00229 0.00000 0.01586 0.01604 -0.55061 D49 -2.87144 -0.00363 0.00000 -0.00955 -0.00961 -2.88105 D50 1.39710 -0.00111 0.00000 -0.00283 -0.00251 1.39460 D51 1.46715 0.00047 0.00000 0.00468 0.00493 1.47208 D52 1.88297 -0.00099 0.00000 0.00079 0.00090 1.88387 D53 -0.42182 -0.00692 0.00000 -0.02461 -0.02476 -0.44657 D54 -2.43646 -0.00439 0.00000 -0.01790 -0.01765 -2.45411 D55 -2.36641 -0.00281 0.00000 -0.01039 -0.01022 -2.37663 D56 -2.46448 0.00342 0.00000 0.01879 0.01868 -2.44580 D57 1.51391 -0.00250 0.00000 -0.00661 -0.00697 1.50694 D58 -0.50073 0.00002 0.00000 0.00011 0.00013 -0.50060 D59 -0.43068 0.00160 0.00000 0.00761 0.00757 -0.42311 D60 -1.46248 -0.00319 0.00000 -0.01906 -0.01868 -1.48115 D61 -0.06702 -0.00700 0.00000 -0.05368 -0.05336 -0.12038 D62 -1.74607 -0.00169 0.00000 -0.00790 -0.00794 -1.75400 D63 -2.83385 -0.00054 0.00000 0.00446 0.00482 -2.82903 D64 0.50882 0.00096 0.00000 -0.00003 0.00005 0.50887 D65 1.90428 -0.00285 0.00000 -0.03465 -0.03463 1.86964 D66 0.22523 0.00247 0.00000 0.01113 0.01079 0.23602 D67 -0.86256 0.00361 0.00000 0.02349 0.02355 -0.83901 D68 2.58059 -0.00300 0.00000 -0.00273 -0.00250 2.57809 D69 -2.30714 -0.00681 0.00000 -0.03735 -0.03719 -2.34432 D70 2.29700 -0.00150 0.00000 0.00842 0.00824 2.30524 D71 1.20922 -0.00035 0.00000 0.02079 0.02100 1.23021 D72 2.17983 0.01163 0.00000 0.05783 0.05758 2.23741 D73 0.78993 0.01185 0.00000 0.04708 0.04663 0.83656 D74 2.77181 0.00843 0.00000 0.04083 0.04022 2.81202 D75 0.29662 0.00168 0.00000 0.00770 0.00777 0.30439 D76 -1.09328 0.00190 0.00000 -0.00305 -0.00318 -1.09646 D77 0.88859 -0.00153 0.00000 -0.00930 -0.00959 0.87900 D78 -1.71039 0.00225 0.00000 0.00260 0.00295 -1.70744 D79 -3.10029 0.00247 0.00000 -0.00815 -0.00799 -3.10828 D80 -1.11841 -0.00095 0.00000 -0.01440 -0.01441 -1.13282 D81 -0.52245 0.00468 0.00000 0.02213 0.02237 -0.50008 D82 1.42043 0.00326 0.00000 0.00992 0.00989 1.43032 D83 -1.02963 -0.00147 0.00000 -0.00914 -0.00915 -1.03878 D84 -3.12832 0.00193 0.00000 0.01997 0.02021 -3.10811 D85 -1.18545 0.00050 0.00000 0.00776 0.00773 -1.17771 D86 2.64769 -0.00423 0.00000 -0.01130 -0.01131 2.63638 D87 2.01830 0.00709 0.00000 0.02718 0.02744 2.04574 D88 -2.32201 0.00567 0.00000 0.01498 0.01496 -2.30705 D89 1.51112 0.00094 0.00000 -0.00408 -0.00408 1.50704 D90 -0.45867 0.00720 0.00000 0.03807 0.03808 -0.42059 D91 1.15646 0.00014 0.00000 -0.00551 -0.00553 1.15093 D92 2.45674 0.00335 0.00000 0.00333 0.00340 2.46014 D93 0.06598 -0.00360 0.00000 -0.01643 -0.01651 0.04947 D94 1.91104 -0.00317 0.00000 -0.01438 -0.01449 1.89656 D95 -1.43654 -0.00622 0.00000 -0.03913 -0.03927 -1.47581 D96 -0.88390 0.00021 0.00000 -0.00342 -0.00337 -0.88727 D97 0.96117 0.00065 0.00000 -0.00137 -0.00135 0.95982 D98 -2.38642 -0.00241 0.00000 -0.02612 -0.02614 -2.41256 D99 -1.86606 -0.00216 0.00000 -0.01196 -0.01180 -1.87786 D100 -0.02100 -0.00173 0.00000 -0.00991 -0.00978 -0.03077 D101 2.91460 -0.00478 0.00000 -0.03466 -0.03456 2.88004 D102 1.57956 0.00214 0.00000 0.01514 0.01525 1.59482 D103 -2.85856 0.00258 0.00000 0.01719 0.01727 -2.84128 D104 0.07704 -0.00047 0.00000 -0.00756 -0.00751 0.06953 D105 -1.97523 0.00563 0.00000 0.02305 0.02306 -1.95217 D106 1.13954 0.00308 0.00000 0.01721 0.01712 1.15666 D107 0.02759 0.00291 0.00000 0.01416 0.01402 0.04161 D108 -3.14083 0.00036 0.00000 0.00832 0.00808 -3.13275 D109 2.87153 -0.00015 0.00000 -0.01039 -0.01034 2.86119 D110 -0.29688 -0.00270 0.00000 -0.01624 -0.01629 -0.31316 D111 1.96471 -0.00101 0.00000 0.00106 0.00084 1.96555 D112 -1.19257 -0.00007 0.00000 0.00091 0.00077 -1.19180 D113 0.00784 0.00012 0.00000 0.00263 0.00258 0.01042 D114 3.13374 0.00105 0.00000 0.00249 0.00251 3.13625 D115 -2.93453 0.00235 0.00000 0.02551 0.02536 -2.90916 D116 0.19137 0.00328 0.00000 0.02537 0.02530 0.21667 D117 -0.95037 0.00340 0.00000 0.01191 0.01184 -0.93853 D118 0.00956 0.00169 0.00000 0.00628 0.00625 0.01580 D119 2.20426 0.00248 0.00000 0.01192 0.01178 2.21604 D120 -3.11900 0.00077 0.00000 0.00629 0.00619 -3.11281 D121 -0.02241 -0.00283 0.00000 -0.01242 -0.01233 -0.03474 D122 -3.14107 -0.00081 0.00000 -0.00771 -0.00761 3.13450 Item Value Threshold Converged? Maximum Force 0.036998 0.000450 NO RMS Force 0.005170 0.000300 NO Maximum Displacement 0.101095 0.001800 NO RMS Displacement 0.015202 0.001200 NO Predicted change in Energy=-1.923114D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063536 0.725230 -0.825156 2 6 0 1.442055 -0.526302 -0.380494 3 6 0 0.426196 -1.393823 0.010549 4 6 0 -0.701891 -0.715823 0.769341 5 6 0 -1.252279 0.439135 -0.035175 6 6 0 -0.250279 0.941757 -1.245363 7 1 0 1.838684 1.464459 -1.092978 8 1 0 2.407343 -0.960469 -0.684513 9 1 0 0.687298 -2.404410 0.365006 10 1 0 -1.520474 -1.480416 0.884044 11 1 0 -0.385653 -0.393453 1.792249 12 1 0 -1.780655 1.212335 0.546671 13 1 0 -1.904579 0.029708 -0.821955 14 1 0 -0.550771 1.924102 -1.626877 15 6 0 -0.765426 -0.543902 -2.561566 16 6 0 -0.398710 -1.776763 -2.005546 17 6 0 -1.647838 -2.474352 -1.616513 18 8 0 -2.762899 -1.665330 -1.952100 19 6 0 -2.263459 -0.489110 -2.559278 20 8 0 -3.055102 0.357776 -2.940163 21 8 0 -1.871659 -3.557670 -1.105287 22 1 0 -0.135835 0.093719 -3.178140 23 1 0 0.580478 -2.255488 -2.052046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381062 0.000000 3 C 2.365374 1.391933 0.000000 4 C 2.781328 2.440193 1.519220 0.000000 5 C 2.463518 2.882837 2.485780 1.511324 0.000000 6 C 1.396269 2.401497 2.736762 2.647746 1.649602 7 H 1.104102 2.151296 3.373821 3.830977 3.424075 8 H 2.160365 1.101231 2.143794 3.441057 3.971569 9 H 3.369375 2.157016 1.102316 2.223658 3.465234 10 H 3.803071 3.359460 2.135419 1.125983 2.145127 11 H 3.194121 2.842355 2.198703 1.118155 2.187173 12 H 3.195091 3.777347 3.456830 2.220609 1.102527 13 H 3.048520 3.421110 2.855174 2.129436 1.100976 14 H 2.164726 3.395483 3.826781 3.568459 2.287084 15 C 2.823282 3.103282 2.959410 3.335946 2.754276 16 C 3.129130 2.755515 2.211731 2.986220 3.085635 17 C 4.267918 3.856175 2.848946 3.111196 3.338488 18 O 4.650418 4.631303 3.754468 3.543382 3.222630 19 C 3.943437 4.298757 3.828415 3.683693 2.873189 20 O 4.644508 5.249563 4.888173 4.522237 3.419904 21 O 5.199720 4.549200 3.347755 3.599817 4.183685 22 H 2.715481 3.271236 3.563201 4.069199 3.353205 23 H 3.259338 2.554698 2.240663 3.460529 3.832461 6 7 8 9 10 6 C 0.000000 7 H 2.158751 0.000000 8 H 3.316017 2.523982 0.000000 9 H 3.830035 4.291801 2.478914 0.000000 10 H 3.466222 4.885166 4.261275 2.448963 0.000000 11 H 3.320874 4.089505 3.775802 2.689274 1.814978 12 H 2.372057 3.981411 4.876086 4.382309 2.726247 13 H 1.935929 4.017958 4.426287 3.748551 2.310507 14 H 1.095833 2.491148 4.237834 4.923050 4.340022 15 C 2.050597 3.601618 3.709895 3.759884 3.649574 16 C 2.826705 4.042800 3.207086 2.681953 3.113825 17 C 3.709545 5.286224 4.427749 3.063359 2.693867 18 O 3.689125 5.631007 5.369824 4.221265 3.101859 19 C 2.797615 4.774311 5.055028 4.574579 3.659396 20 O 3.328725 5.346586 6.055083 5.706082 4.512050 21 O 4.784699 6.244084 5.023183 3.168601 2.897543 22 H 2.113739 3.182068 3.714464 4.412719 4.571265 23 H 3.400480 4.042387 2.623863 2.423991 3.692609 11 12 13 14 15 11 H 0.000000 12 H 2.464964 0.000000 13 H 3.052911 1.813036 0.000000 14 H 4.133854 2.596833 2.463621 0.000000 15 C 4.372937 3.711630 2.157069 2.647785 0.000000 16 C 4.041902 4.166329 2.632845 3.723294 1.401280 17 C 4.188427 4.276525 2.639613 4.533218 2.323449 18 O 4.614014 3.935685 2.210678 4.228865 2.370432 19 C 4.740369 3.574204 1.848313 3.102622 1.499036 20 O 5.485073 3.809527 2.432722 3.232610 2.489773 21 O 4.540507 5.048781 3.598700 5.662740 3.525238 22 H 5.000452 4.222672 2.946891 2.434931 1.087708 23 H 4.379405 4.934985 3.593154 4.350800 2.236201 16 17 18 19 20 16 C 0.000000 17 C 1.482666 0.000000 18 O 2.367417 1.417919 0.000000 19 C 2.332800 2.282319 1.414778 0.000000 20 O 3.533580 3.428322 2.270376 1.220241 0.000000 21 O 2.480257 1.218616 2.256624 3.418136 4.483082 22 H 2.223237 3.364494 3.391001 2.291171 2.940829 23 H 1.090939 2.281005 3.396534 3.386052 4.564574 21 22 23 21 O 0.000000 22 H 4.543396 0.000000 23 H 2.933430 2.701845 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 -2.369873 -0.832423 -0.498488 2 6 0 -2.404762 0.539910 -0.649542 3 6 0 -1.458305 1.279103 0.054227 4 6 0 -1.188971 0.756537 1.455088 5 6 0 -0.808916 -0.705298 1.403135 6 6 0 -1.212609 -1.445740 -0.014597 7 1 0 -3.136188 -1.453623 -0.994385 8 1 0 -2.856403 0.993481 -1.545646 9 1 0 -1.449065 2.376866 -0.045426 10 1 0 -0.305258 1.331236 1.850830 11 1 0 -2.052181 0.934989 2.143052 12 1 0 -0.965110 -1.268729 2.337862 13 1 0 0.239956 -0.776100 1.076025 14 1 0 -1.166972 -2.536482 0.080520 15 6 0 0.392158 -0.735372 -1.075282 16 6 0 0.306101 0.662262 -1.128201 17 6 0 1.373077 1.203483 -0.252450 18 8 0 2.106666 0.130373 0.313924 19 6 0 1.554226 -1.070771 -0.189725 20 8 0 2.039447 -2.133882 0.161479 21 8 0 1.718214 2.335929 0.036469 22 1 0 -0.053192 -1.432095 -1.781929 23 1 0 -0.262957 1.260949 -1.840868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2303745 0.8645211 0.6590449 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9991039249 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.211375126689E-01 A.U. after 15 cycles Convg = 0.4431D-08 -V/T = 1.0001 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 0.020346834 0.013697027 -0.032962379 2 6 -0.001843111 -0.017603507 -0.017841405 3 6 -0.007066490 0.010572706 0.036904604 4 6 -0.002402302 -0.008058759 -0.020978032 5 6 0.029269922 0.000136096 -0.058389357 6 6 -0.031284364 0.004879453 0.101000554 7 1 0.001473770 -0.001090247 -0.001716423 8 1 0.007570996 0.006319730 0.011395178 9 1 -0.005094701 -0.003444118 -0.007700361 10 1 -0.001563159 0.001361934 0.003857060 11 1 0.004367425 -0.000879324 -0.001767701 12 1 0.010532310 0.006714170 0.000370860 13 1 -0.036645941 -0.003347630 0.024514843 14 1 -0.002984332 -0.004538823 -0.010753524 15 6 0.013482319 0.017333897 0.001362456 16 6 0.007262641 -0.000596048 0.021381020 17 6 0.003015631 0.000232466 -0.005541525 18 8 0.004409036 -0.000216497 -0.006007627 19 6 0.002778486 -0.002358590 -0.009347706 20 8 -0.003950912 -0.006663551 -0.000356519 21 8 -0.005832715 -0.000947269 0.001765973 22 1 -0.002162240 -0.004786643 -0.018421197 23 1 -0.003679107 -0.006716474 -0.010768792 ------------------------------------------------------------------- Cartesian Forces: Max 0.101000554 RMS 0.018759774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029268297 RMS 0.004417101 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 7 8 9 Eigenvalues --- -0.05001 -0.00032 0.00228 0.00439 0.00647 Eigenvalues --- 0.00679 0.00787 0.00804 0.00832 0.00973 Eigenvalues --- 0.01072 0.01355 0.01403 0.01537 0.01684 Eigenvalues --- 0.01855 0.01924 0.02247 0.02320 0.02744 Eigenvalues --- 0.02787 0.02974 0.03074 0.03187 0.03346 Eigenvalues --- 0.03376 0.03819 0.04513 0.04798 0.05039 Eigenvalues --- 0.05489 0.06360 0.07138 0.07700 0.08222 Eigenvalues --- 0.09260 0.09965 0.11503 0.12844 0.13261 Eigenvalues --- 0.16068 0.17818 0.18776 0.23046 0.24937 Eigenvalues --- 0.27960 0.29261 0.30996 0.32010 0.32346 Eigenvalues --- 0.33938 0.34406 0.34889 0.35207 0.35834 Eigenvalues --- 0.36941 0.41574 0.57833 0.65004 0.66913 Eigenvalues --- 0.77425 0.83231 1.212501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D102 D103 D109 1 0.45156 0.37536 -0.20821 -0.20059 0.19979 D110 A48 D98 D101 D95 1 0.19192 -0.18872 0.18431 0.16501 0.15655 RFO step: Lambda0=5.570345015D-05 Lambda=-4.81062560D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.234 Iteration 1 RMS(Cart)= 0.01498599 RMS(Int)= 0.00082877 Iteration 2 RMS(Cart)= 0.00043322 RMS(Int)= 0.00059456 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00059456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60983 0.01135 0.00000 0.00143 0.00148 2.61131 R2 2.63857 0.00916 0.00000 0.00948 0.00961 2.64817 R3 2.08645 0.00072 0.00000 -0.00208 -0.00208 2.08437 R4 2.63037 0.00940 0.00000 0.00796 0.00794 2.63832 R5 2.08102 0.00100 0.00000 -0.00067 -0.00067 2.08035 R6 2.87091 -0.01399 0.00000 -0.01978 -0.01923 2.85168 R7 2.08307 -0.00053 0.00000 0.00023 0.00023 2.08330 R8 4.17957 -0.00312 0.00000 -0.02475 -0.02504 4.15452 R9 4.23424 0.00114 0.00000 0.00416 0.00435 4.23859 R10 2.85599 0.00098 0.00000 0.00638 0.00642 2.86240 R11 2.12780 0.00060 0.00000 0.00019 0.00019 2.12799 R12 2.11301 -0.00064 0.00000 0.00090 0.00090 2.11391 R13 3.11730 -0.02927 0.00000 -0.09466 -0.09535 3.02195 R14 2.08347 -0.00014 0.00000 0.00336 0.00336 2.08683 R15 2.08054 0.00087 0.00000 0.01081 0.01177 2.09231 R16 2.07082 0.00049 0.00000 0.00389 0.00389 2.07471 R17 3.87507 0.00667 0.00000 0.02557 0.02490 3.89996 R18 3.99439 0.01365 0.00000 0.01179 0.01131 4.00570 R19 4.07627 -0.00705 0.00000 0.00074 0.00183 4.07810 R20 4.17758 0.00237 0.00000 0.02974 0.03069 4.20827 R21 3.49280 -0.00071 0.00000 0.00098 0.00141 3.49422 R22 4.59718 0.00110 0.00000 -0.01442 -0.01467 4.58251 R23 2.64804 0.01010 0.00000 0.00687 0.00684 2.65487 R24 2.83277 0.00355 0.00000 0.00100 0.00096 2.83373 R25 2.05547 -0.00011 0.00000 -0.00088 -0.00075 2.05472 R26 2.80183 0.00261 0.00000 -0.00174 -0.00263 2.79920 R27 2.06158 -0.00053 0.00000 -0.00018 -0.00024 2.06133 R28 2.67948 -0.00202 0.00000 -0.00608 -0.00671 2.67277 R29 2.30285 0.00265 0.00000 0.00085 0.00085 2.30370 R30 2.67354 -0.00089 0.00000 -0.00443 -0.00667 2.66687 R31 2.30592 -0.00032 0.00000 0.00686 0.00872 2.31464 A1 2.08900 -0.00371 0.00000 -0.00958 -0.00974 2.07926 A2 2.08566 0.00089 0.00000 0.00713 0.00715 2.09280 A3 2.07576 0.00413 0.00000 0.00650 0.00651 2.08227 A4 2.04342 -0.00388 0.00000 -0.00297 -0.00315 2.04026 A5 2.10440 0.00055 0.00000 0.00154 0.00152 2.10591 A6 2.06186 0.00555 0.00000 0.00652 0.00659 2.06845 A7 1.98678 0.00178 0.00000 0.00861 0.00851 1.99530 A8 2.08157 -0.00003 0.00000 -0.00129 -0.00127 2.08030 A9 1.69514 -0.00126 0.00000 -0.00720 -0.00746 1.68768 A10 1.50155 -0.00166 0.00000 -0.01432 -0.01449 1.48707 A11 2.00912 0.00235 0.00000 0.00258 0.00253 2.01165 A12 1.82927 -0.00256 0.00000 0.00058 0.00087 1.83014 A13 2.32200 -0.00257 0.00000 0.00213 0.00233 2.32432 A14 1.79541 -0.00246 0.00000 -0.00819 -0.00821 1.78719 A15 1.49787 -0.00223 0.00000 -0.00409 -0.00405 1.49381 A16 1.92366 0.00592 0.00000 0.00418 0.00380 1.92747 A17 1.86258 0.00213 0.00000 0.01045 0.01072 1.87330 A18 1.95581 -0.00629 0.00000 -0.00876 -0.00881 1.94701 A19 1.88431 -0.00210 0.00000 -0.00056 -0.00047 1.88384 A20 1.94943 -0.00029 0.00000 -0.00253 -0.00244 1.94699 A21 1.88409 0.00073 0.00000 -0.00204 -0.00208 1.88201 A22 1.98468 0.00062 0.00000 0.00140 0.00148 1.98616 A23 2.01477 0.00171 0.00000 -0.00453 -0.00436 2.01041 A24 1.88808 -0.00399 0.00000 -0.00751 -0.00749 1.88058 A25 2.05396 -0.00547 0.00000 -0.01110 -0.01172 2.04224 A26 1.51970 0.00779 0.00000 0.03751 0.03784 1.55754 A27 1.93263 0.00066 0.00000 -0.00625 -0.00653 1.92611 A28 1.87918 0.00939 0.00000 0.03782 0.03809 1.91726 A29 2.09649 -0.00162 0.00000 -0.01007 -0.01096 2.08552 A30 1.89357 -0.00517 0.00000 -0.02481 -0.02496 1.86861 A31 1.73354 -0.00689 0.00000 -0.02827 -0.02826 1.70527 A32 1.94119 0.00044 0.00000 0.00801 0.00771 1.94890 A33 1.66849 0.00026 0.00000 -0.00237 -0.00230 1.66619 A34 2.19132 -0.00146 0.00000 -0.00631 -0.00627 2.18505 A35 1.93598 -0.00270 0.00000 -0.00628 -0.00638 1.92959 A36 1.62698 -0.00255 0.00000 -0.01356 -0.01373 1.61325 A37 1.94155 -0.00511 0.00000 -0.03726 -0.03776 1.90380 A38 2.64771 0.00098 0.00000 -0.02703 -0.02894 2.61877 A39 2.67063 -0.00284 0.00000 -0.02961 -0.03096 2.63967 A40 2.59113 0.00084 0.00000 0.01641 0.01633 2.60747 A41 1.14709 0.00241 0.00000 -0.00540 -0.00638 1.14071 A42 1.14111 0.00256 0.00000 0.00777 0.00834 1.14945 A43 1.01767 -0.00267 0.00000 -0.00485 -0.00524 1.01243 A44 0.95497 -0.00257 0.00000 -0.00477 -0.00480 0.95017 A45 1.89335 -0.00166 0.00000 0.00027 0.00032 1.89367 A46 1.79629 0.00100 0.00000 0.01080 0.01065 1.80694 A47 1.62298 -0.00010 0.00000 0.02161 0.02209 1.64508 A48 2.22301 -0.00022 0.00000 -0.02069 -0.02120 2.20181 A49 1.86824 -0.00244 0.00000 -0.00369 -0.00391 1.86433 A50 2.20086 0.00280 0.00000 0.00381 0.00393 2.20479 A51 2.16262 -0.00153 0.00000 -0.00174 -0.00159 2.16103 A52 1.88281 -0.00068 0.00000 -0.00852 -0.00874 1.87406 A53 1.72795 0.00193 0.00000 0.00311 0.00313 1.73108 A54 1.87295 -0.00312 0.00000 -0.00065 -0.00064 1.87231 A55 2.21938 0.00298 0.00000 0.00270 0.00284 2.22222 A56 2.16628 -0.00058 0.00000 -0.00428 -0.00450 2.16178 A57 1.90920 0.00352 0.00000 0.00068 0.00018 1.90938 A58 2.32276 0.00459 0.00000 0.00367 0.00392 2.32668 A59 2.05113 -0.00811 0.00000 -0.00433 -0.00408 2.04705 A60 1.58196 -0.00088 0.00000 0.02170 0.02240 1.60435 A61 1.87373 -0.00040 0.00000 0.00236 0.00326 1.87699 A62 1.89974 0.00233 0.00000 0.00064 0.00032 1.90006 A63 2.30935 0.00359 0.00000 0.01218 0.01296 2.32230 A64 2.07367 -0.00597 0.00000 -0.01285 -0.01331 2.06036 D1 -0.33295 0.00511 0.00000 0.02515 0.02516 -0.30779 D2 2.39877 0.01225 0.00000 0.04013 0.04001 2.43878 D3 3.08366 -0.00095 0.00000 0.00751 0.00758 3.09124 D4 -0.46780 0.00619 0.00000 0.02250 0.02243 -0.44537 D5 0.92799 -0.00720 0.00000 -0.02843 -0.02861 0.89938 D6 -3.11053 0.00138 0.00000 0.01208 0.01183 -3.09870 D7 -0.85897 -0.00929 0.00000 -0.03144 -0.03092 -0.88990 D8 -1.37799 -0.00629 0.00000 -0.02399 -0.02386 -1.40184 D9 -2.48707 -0.00167 0.00000 -0.01078 -0.01102 -2.49809 D10 -0.24241 0.00691 0.00000 0.02973 0.02943 -0.21298 D11 2.00915 -0.00376 0.00000 -0.01379 -0.01333 1.99582 D12 1.49014 -0.00076 0.00000 -0.00634 -0.00627 1.48388 D13 -0.68431 0.00726 0.00000 0.01694 0.01674 -0.66757 D14 3.13432 0.00048 0.00000 0.00164 0.00143 3.13575 D15 1.23004 0.00423 0.00000 0.01641 0.01631 1.24635 D16 1.68642 0.00401 0.00000 0.01440 0.01425 1.70067 D17 2.85690 0.00143 0.00000 0.00346 0.00338 2.86028 D18 0.39234 -0.00535 0.00000 -0.01184 -0.01193 0.38042 D19 -1.51194 -0.00160 0.00000 0.00293 0.00295 -1.50899 D20 -1.05556 -0.00182 0.00000 0.00092 0.00089 -1.05467 D21 0.94941 -0.00327 0.00000 -0.01628 -0.01658 0.93283 D22 2.99120 -0.00145 0.00000 -0.00883 -0.00896 2.98224 D23 -1.23312 -0.00274 0.00000 -0.00971 -0.00980 -1.24292 D24 -2.84017 0.00227 0.00000 -0.00333 -0.00355 -2.84372 D25 -0.79838 0.00409 0.00000 0.00412 0.00407 -0.79431 D26 1.26049 0.00280 0.00000 0.00325 0.00323 1.26371 D27 -0.88135 -0.00115 0.00000 -0.01160 -0.01169 -0.89304 D28 1.16044 0.00067 0.00000 -0.00415 -0.00407 1.15637 D29 -3.06388 -0.00062 0.00000 -0.00502 -0.00491 -3.06879 D30 -0.93559 -0.00069 0.00000 -0.00514 -0.00519 -0.94078 D31 1.10620 0.00113 0.00000 0.00231 0.00243 1.10863 D32 -3.11812 -0.00016 0.00000 0.00143 0.00158 -3.11653 D33 -1.00421 -0.00489 0.00000 -0.02339 -0.02343 -1.02765 D34 -2.95153 -0.00207 0.00000 -0.02142 -0.02140 -2.97293 D35 1.03814 -0.00415 0.00000 -0.01661 -0.01678 1.02136 D36 -0.90918 -0.00132 0.00000 -0.01463 -0.01475 -0.92393 D37 -3.13822 -0.00370 0.00000 -0.01711 -0.01721 3.12775 D38 1.19764 -0.00087 0.00000 -0.01514 -0.01518 1.18246 D39 -0.30127 -0.00178 0.00000 -0.00185 -0.00184 -0.30311 D40 -2.75221 0.00445 0.00000 0.02075 0.02120 -2.73101 D41 1.35516 0.00555 0.00000 0.03837 0.03883 1.39398 D42 -2.32951 -0.00635 0.00000 -0.01630 -0.01650 -2.34601 D43 1.50273 -0.00011 0.00000 0.00630 0.00653 1.50927 D44 -0.67308 0.00099 0.00000 0.02392 0.02416 -0.64892 D45 1.88489 -0.00576 0.00000 -0.01197 -0.01224 1.87265 D46 -0.56605 0.00048 0.00000 0.01062 0.01080 -0.55525 D47 -2.74187 0.00158 0.00000 0.02825 0.02842 -2.71344 D48 -0.55061 0.00270 0.00000 0.01454 0.01482 -0.53579 D49 -2.88105 -0.00335 0.00000 -0.01010 -0.01020 -2.89125 D50 1.39460 -0.00060 0.00000 -0.00431 -0.00422 1.39038 D51 1.47208 0.00084 0.00000 0.00600 0.00636 1.47845 D52 1.88387 -0.00061 0.00000 -0.00569 -0.00545 1.87842 D53 -0.44657 -0.00665 0.00000 -0.03033 -0.03046 -0.47703 D54 -2.45411 -0.00390 0.00000 -0.02454 -0.02448 -2.47860 D55 -2.37663 -0.00247 0.00000 -0.01423 -0.01390 -2.39052 D56 -2.44580 0.00353 0.00000 0.00590 0.00569 -2.44011 D57 1.50694 -0.00251 0.00000 -0.01874 -0.01932 1.48762 D58 -0.50060 0.00024 0.00000 -0.01295 -0.01334 -0.51394 D59 -0.42311 0.00167 0.00000 -0.00264 -0.00276 -0.42587 D60 -1.48115 -0.00236 0.00000 -0.00460 -0.00445 -1.48560 D61 -0.12038 -0.00656 0.00000 -0.08371 -0.08175 -0.20213 D62 -1.75400 -0.00114 0.00000 0.04936 0.04753 -1.70647 D63 -2.82903 0.00080 0.00000 0.03904 0.04115 -2.78788 D64 0.50887 0.00056 0.00000 0.00883 0.00920 0.51807 D65 1.86964 -0.00364 0.00000 -0.07028 -0.06810 1.80154 D66 0.23602 0.00178 0.00000 0.06280 0.06118 0.29720 D67 -0.83901 0.00372 0.00000 0.05248 0.05480 -0.78421 D68 2.57809 -0.00210 0.00000 0.01105 0.01093 2.58902 D69 -2.34432 -0.00630 0.00000 -0.06806 -0.06638 -2.41070 D70 2.30524 -0.00088 0.00000 0.06502 0.06291 2.36815 D71 1.23021 0.00106 0.00000 0.05470 0.05652 1.28674 D72 2.23741 0.01027 0.00000 0.04482 0.04511 2.28252 D73 0.83656 0.01030 0.00000 0.01895 0.01864 0.85520 D74 2.81202 0.00737 0.00000 0.01990 0.01931 2.83133 D75 0.30439 0.00123 0.00000 0.01067 0.01083 0.31521 D76 -1.09646 0.00126 0.00000 -0.01519 -0.01565 -1.11211 D77 0.87900 -0.00167 0.00000 -0.01425 -0.01498 0.86402 D78 -1.70744 0.00141 0.00000 0.00472 0.00520 -1.70224 D79 -3.10828 0.00144 0.00000 -0.02114 -0.02128 -3.12956 D80 -1.13282 -0.00150 0.00000 -0.02020 -0.02061 -1.15343 D81 -0.50008 0.00431 0.00000 0.00865 0.00893 -0.49115 D82 1.43032 0.00286 0.00000 -0.00591 -0.00597 1.42434 D83 -1.03878 -0.00134 0.00000 -0.01847 -0.01855 -1.05733 D84 -3.10811 0.00207 0.00000 0.02978 0.03024 -3.07787 D85 -1.17771 0.00062 0.00000 0.01522 0.01534 -1.16238 D86 2.63638 -0.00359 0.00000 0.00266 0.00276 2.63913 D87 2.04574 0.00653 0.00000 0.03590 0.03677 2.08251 D88 -2.30705 0.00508 0.00000 0.02134 0.02186 -2.28519 D89 1.50704 0.00087 0.00000 0.00878 0.00928 1.51633 D90 -0.42059 0.00710 0.00000 0.06418 0.06251 -0.35809 D91 1.15093 0.00011 0.00000 -0.01406 -0.01401 1.13692 D92 2.46014 0.00278 0.00000 -0.00038 0.00109 2.46123 D93 0.04947 -0.00258 0.00000 0.00546 0.00562 0.05510 D94 1.89656 -0.00201 0.00000 0.00516 0.00527 1.90183 D95 -1.47581 -0.00555 0.00000 -0.00583 -0.00586 -1.48167 D96 -0.88727 -0.00009 0.00000 0.00248 0.00266 -0.88460 D97 0.95982 0.00048 0.00000 0.00218 0.00231 0.96213 D98 -2.41256 -0.00306 0.00000 -0.00881 -0.00882 -2.42138 D99 -1.87786 -0.00183 0.00000 -0.00531 -0.00489 -1.88274 D100 -0.03077 -0.00126 0.00000 -0.00561 -0.00524 -0.03601 D101 2.88004 -0.00480 0.00000 -0.01660 -0.01637 2.86367 D102 1.59482 0.00229 0.00000 0.00030 0.00055 1.59537 D103 -2.84128 0.00286 0.00000 0.00000 0.00020 -2.84108 D104 0.06953 -0.00068 0.00000 -0.01099 -0.01093 0.05860 D105 -1.95217 0.00470 0.00000 0.01086 0.01040 -1.94177 D106 1.15666 0.00260 0.00000 0.00929 0.00870 1.16536 D107 0.04161 0.00234 0.00000 0.01448 0.01390 0.05550 D108 -3.13275 0.00023 0.00000 0.01291 0.01220 -3.12055 D109 2.86119 -0.00064 0.00000 0.01035 0.00995 2.87114 D110 -0.31316 -0.00274 0.00000 0.00878 0.00825 -0.30491 D111 1.96555 -0.00098 0.00000 -0.01317 -0.01344 1.95212 D112 -1.19180 -0.00021 0.00000 -0.01159 -0.01187 -1.20367 D113 0.01042 -0.00008 0.00000 -0.00495 -0.00498 0.00544 D114 3.13625 0.00068 0.00000 -0.00337 -0.00341 3.13284 D115 -2.90916 0.00272 0.00000 0.00450 0.00449 -2.90467 D116 0.21667 0.00349 0.00000 0.00608 0.00605 0.22272 D117 -0.93853 0.00276 0.00000 0.01504 0.01485 -0.92368 D118 0.01580 0.00153 0.00000 0.01405 0.01378 0.02959 D119 2.21604 0.00202 0.00000 0.01366 0.01349 2.22953 D120 -3.11281 0.00079 0.00000 0.01268 0.01243 -3.10038 D121 -0.03474 -0.00241 0.00000 -0.01752 -0.01704 -0.05179 D122 3.13450 -0.00081 0.00000 -0.01670 -0.01616 3.11833 Item Value Threshold Converged? Maximum Force 0.029268 0.000450 NO RMS Force 0.004417 0.000300 NO Maximum Displacement 0.069632 0.001800 NO RMS Displacement 0.015164 0.001200 NO Predicted change in Energy=-1.247231D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.074240 0.721851 -0.828960 2 6 0 1.443059 -0.534798 -0.388158 3 6 0 0.415039 -1.391277 0.010358 4 6 0 -0.708206 -0.710483 0.753357 5 6 0 -1.242265 0.457365 -0.049941 6 6 0 -0.255535 0.948626 -1.208515 7 1 0 1.848603 1.455122 -1.110545 8 1 0 2.406802 -0.974410 -0.687931 9 1 0 0.666222 -2.404975 0.363474 10 1 0 -1.539106 -1.461967 0.867144 11 1 0 -0.390422 -0.393417 1.777966 12 1 0 -1.751988 1.239539 0.539867 13 1 0 -1.923874 0.051996 -0.822588 14 1 0 -0.546074 1.933169 -1.597909 15 6 0 -0.765841 -0.538724 -2.545128 16 6 0 -0.390321 -1.777263 -1.998552 17 6 0 -1.634589 -2.487329 -1.622023 18 8 0 -2.751426 -1.682766 -1.947280 19 6 0 -2.264974 -0.504412 -2.552642 20 8 0 -3.080555 0.324959 -2.936357 21 8 0 -1.857268 -3.578087 -1.125246 22 1 0 -0.142573 0.112539 -3.153107 23 1 0 0.589136 -2.254350 -2.052575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381847 0.000000 3 C 2.367343 1.396136 0.000000 4 C 2.780723 2.441693 1.509043 0.000000 5 C 2.458255 2.882662 2.483500 1.514719 0.000000 6 C 1.401354 2.399741 2.722218 2.608927 1.599146 7 H 1.103002 2.155479 3.378389 3.834220 3.416703 8 H 2.161692 1.100874 2.151396 3.442419 3.971485 9 H 3.371264 2.160090 1.102437 2.216386 3.465000 10 H 3.804656 3.365818 2.134892 1.126086 2.147788 11 H 3.191414 2.841432 2.183789 1.118634 2.188769 12 H 3.182649 3.770653 3.449287 2.222081 1.104304 13 H 3.072041 3.445184 2.871821 2.131391 1.107203 14 H 2.164252 3.392787 3.816046 3.541699 2.249196 15 C 2.814281 3.087356 2.941400 3.303457 2.728576 16 C 3.123853 2.738316 2.198479 2.968515 3.084876 17 C 4.273820 3.847949 2.840241 3.107700 3.361038 18 O 4.654948 4.619783 3.734142 3.523283 3.233825 19 C 3.952866 4.293649 3.812869 3.660003 2.869575 20 O 4.675571 5.262659 4.883418 4.507124 3.424651 21 O 5.212580 4.549403 3.351882 3.615612 4.221301 22 H 2.693242 3.252417 3.546816 4.032092 3.310266 23 H 3.254280 2.540931 2.242966 3.455414 3.836401 6 7 8 9 10 6 C 0.000000 7 H 2.166456 0.000000 8 H 3.325224 2.528401 0.000000 9 H 3.816730 4.297802 2.486280 0.000000 10 H 3.430288 4.888479 4.269211 2.450800 0.000000 11 H 3.276942 4.095586 3.773946 2.676500 1.814076 12 H 2.319664 3.966685 4.868736 4.377366 2.729571 13 H 1.932936 4.035253 4.452684 3.761921 2.301157 14 H 1.097891 2.490086 4.242823 4.912858 4.311559 15 C 2.063772 3.587305 3.701981 3.740810 3.618552 16 C 2.841268 4.031085 3.191582 2.662607 3.103439 17 C 3.725395 5.285560 4.415234 3.040183 2.693777 18 O 3.701279 5.630873 5.356775 4.188256 3.072370 19 C 2.820610 4.779218 5.052082 4.550580 3.624739 20 O 3.369738 5.376565 6.070820 5.690321 4.476135 21 O 4.802459 6.250351 5.015244 3.156023 2.923835 22 H 2.119726 3.152676 3.709159 4.399815 4.537818 23 H 3.418328 4.029126 2.608526 2.421967 3.698925 11 12 13 14 15 11 H 0.000000 12 H 2.460345 0.000000 13 H 3.051680 1.815513 0.000000 14 H 4.102897 2.550576 2.457289 0.000000 15 C 4.341797 3.694848 2.158040 2.656271 0.000000 16 C 4.022080 4.171188 2.660990 3.735249 1.404898 17 C 4.182385 4.310115 2.677863 4.552609 2.324631 18 O 4.595022 3.965431 2.226920 4.249780 2.368291 19 C 4.720216 3.587218 1.849061 3.131763 1.499545 20 O 5.475191 3.832189 2.424961 3.286545 2.501382 21 O 4.552187 5.098353 3.643287 5.684768 3.527748 22 H 4.963155 4.183109 2.933942 2.428198 1.087311 23 H 4.369858 4.940535 3.625924 4.362424 2.240969 16 17 18 19 20 16 C 0.000000 17 C 1.481273 0.000000 18 O 2.363551 1.414369 0.000000 19 C 2.332700 2.279341 1.411246 0.000000 20 O 3.540646 3.424508 2.262202 1.224853 0.000000 21 O 2.481444 1.219068 2.251111 3.413379 4.473289 22 H 2.228392 3.365954 3.388695 2.290365 2.953615 23 H 1.090810 2.276974 3.390745 3.385010 4.571710 21 22 23 21 O 0.000000 22 H 4.546770 0.000000 23 H 2.932083 2.710855 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 -2.387868 -0.790809 -0.521763 2 6 0 -2.391561 0.585330 -0.647175 3 6 0 -1.433238 1.288857 0.084852 4 6 0 -1.169437 0.730313 1.461677 5 6 0 -0.828843 -0.743260 1.378288 6 6 0 -1.250447 -1.425727 -0.005097 7 1 0 -3.153297 -1.392377 -1.040269 8 1 0 -2.834931 1.067202 -1.532130 9 1 0 -1.398571 2.388103 0.008544 10 1 0 -0.272794 1.270535 1.876722 11 1 0 -2.030227 0.914737 2.151872 12 1 0 -1.015479 -1.321679 2.300289 13 1 0 0.233827 -0.827673 1.079110 14 1 0 -1.225439 -2.521441 0.059324 15 6 0 0.371299 -0.725319 -1.072113 16 6 0 0.305065 0.677386 -1.114196 17 6 0 1.386327 1.195122 -0.244143 18 8 0 2.102500 0.109484 0.311668 19 6 0 1.541661 -1.078561 -0.203719 20 8 0 2.038561 -2.145044 0.136824 21 8 0 1.756398 2.318514 0.051090 22 1 0 -0.088153 -1.413274 -1.777710 23 1 0 -0.252356 1.292239 -1.822083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2361170 0.8631282 0.6582696 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2004120569 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.915954515006E-02 A.U. after 15 cycles Convg = 0.4441D-08 -V/T = 1.0001 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 0.015241025 0.011389747 -0.030495253 2 6 -0.003486658 -0.016200189 -0.016305336 3 6 -0.001190233 0.008235080 0.030596693 4 6 -0.006134730 -0.005035896 -0.016448873 5 6 0.022396336 -0.003428585 -0.051160711 6 6 -0.020051023 0.008379081 0.090046342 7 1 0.001104668 -0.001197634 -0.002075615 8 1 0.006918989 0.005687400 0.011093495 9 1 -0.004495698 -0.003278622 -0.007174908 10 1 -0.001163450 0.001180507 0.003559083 11 1 0.003650023 -0.000496727 -0.001229468 12 1 0.009254116 0.005338208 0.001367410 13 1 -0.034728695 -0.001142917 0.026132013 14 1 -0.002466412 -0.004444454 -0.011055665 15 6 0.012071518 0.013597793 0.000090118 16 6 0.007732350 0.003043011 0.020057358 17 6 0.002887047 -0.001997588 -0.003822367 18 8 0.001377048 -0.001359380 -0.005699264 19 6 -0.002611740 0.005375616 -0.011758315 20 8 0.003861721 -0.011645126 0.001909066 21 8 -0.004881738 -0.000831532 0.001635152 22 1 -0.001963115 -0.004835043 -0.018158254 23 1 -0.003321350 -0.006332749 -0.011102702 ------------------------------------------------------------------- Cartesian Forces: Max 0.090046342 RMS 0.016642933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020904751 RMS 0.003680970 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 8 9 10 Eigenvalues --- -0.05051 -0.00316 0.00230 0.00441 0.00640 Eigenvalues --- 0.00659 0.00777 0.00803 0.00840 0.00970 Eigenvalues --- 0.01083 0.01380 0.01410 0.01527 0.01717 Eigenvalues --- 0.01857 0.01959 0.02185 0.02351 0.02730 Eigenvalues --- 0.02781 0.02986 0.03138 0.03178 0.03341 Eigenvalues --- 0.03431 0.03819 0.04547 0.04965 0.05401 Eigenvalues --- 0.05573 0.06547 0.07105 0.07889 0.08433 Eigenvalues --- 0.09313 0.09953 0.11521 0.12971 0.13444 Eigenvalues --- 0.16211 0.17833 0.18737 0.23029 0.25018 Eigenvalues --- 0.27952 0.29272 0.30944 0.31966 0.32341 Eigenvalues --- 0.33933 0.34408 0.34889 0.35207 0.35832 Eigenvalues --- 0.36940 0.41674 0.57792 0.64956 0.66911 Eigenvalues --- 0.77406 0.83538 1.212521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D102 D103 D109 1 0.43974 0.37884 -0.20812 -0.19990 0.19787 D110 D98 A48 D101 D95 1 0.19001 0.18722 -0.18285 0.16802 0.15756 RFO step: Lambda0=5.538138387D-05 Lambda=-3.73230269D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.238 Iteration 1 RMS(Cart)= 0.01336342 RMS(Int)= 0.00075632 Iteration 2 RMS(Cart)= 0.00041053 RMS(Int)= 0.00054843 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00054842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61131 0.01022 0.00000 0.00481 0.00485 2.61617 R2 2.64817 0.00597 0.00000 0.00005 0.00014 2.64831 R3 2.08437 0.00051 0.00000 -0.00139 -0.00139 2.08298 R4 2.63832 0.00697 0.00000 0.00036 0.00032 2.63864 R5 2.08035 0.00077 0.00000 0.00006 0.00006 2.08041 R6 2.85168 -0.00752 0.00000 0.01018 0.01053 2.86221 R7 2.08330 -0.00031 0.00000 -0.00094 -0.00094 2.08236 R8 4.15452 -0.00325 0.00000 0.00250 0.00232 4.15685 R9 4.23859 0.00135 0.00000 0.02294 0.02309 4.26168 R10 2.86240 -0.00015 0.00000 -0.00086 -0.00082 2.86159 R11 2.12799 0.00043 0.00000 -0.00115 -0.00115 2.12684 R12 2.11391 -0.00023 0.00000 0.00099 0.00099 2.11490 R13 3.02195 -0.02090 0.00000 -0.04795 -0.04851 2.97344 R14 2.08683 0.00024 0.00000 0.00386 0.00386 2.09069 R15 2.09231 0.00065 0.00000 0.00950 0.01040 2.10271 R16 2.07471 0.00059 0.00000 0.00189 0.00189 2.07660 R17 3.89996 0.00619 0.00000 0.05580 0.05513 3.95509 R18 4.00570 0.01282 0.00000 0.03755 0.03714 4.04284 R19 4.07810 -0.00370 0.00000 0.04334 0.04441 4.12252 R20 4.20827 0.00273 0.00000 0.03893 0.03991 4.24818 R21 3.49422 0.00072 0.00000 0.02102 0.02153 3.51575 R22 4.58251 -0.00117 0.00000 -0.01389 -0.01425 4.56827 R23 2.65487 0.00806 0.00000 0.00208 0.00197 2.65684 R24 2.83373 0.00379 0.00000 0.00023 0.00012 2.83385 R25 2.05472 0.00026 0.00000 -0.00013 -0.00004 2.05468 R26 2.79920 0.00348 0.00000 0.00039 -0.00038 2.79882 R27 2.06133 -0.00021 0.00000 0.00035 0.00027 2.06161 R28 2.67277 -0.00035 0.00000 -0.00367 -0.00413 2.66864 R29 2.30370 0.00230 0.00000 0.00048 0.00048 2.30418 R30 2.66687 0.00100 0.00000 0.00014 -0.00204 2.66483 R31 2.31464 -0.00610 0.00000 0.00185 0.00349 2.31812 A1 2.07926 -0.00325 0.00000 -0.00598 -0.00625 2.07301 A2 2.09280 0.00089 0.00000 0.00366 0.00374 2.09654 A3 2.08227 0.00344 0.00000 0.00558 0.00566 2.08793 A4 2.04026 -0.00273 0.00000 0.00477 0.00447 2.04473 A5 2.10591 0.00013 0.00000 -0.00457 -0.00457 2.10134 A6 2.06845 0.00450 0.00000 0.00597 0.00608 2.07452 A7 1.99530 0.00194 0.00000 0.00970 0.00944 2.00473 A8 2.08030 -0.00002 0.00000 0.00578 0.00577 2.08607 A9 1.68768 -0.00161 0.00000 -0.01401 -0.01413 1.67355 A10 1.48707 -0.00197 0.00000 -0.01709 -0.01710 1.46997 A11 2.01165 0.00182 0.00000 -0.00022 -0.00029 2.01136 A12 1.83014 -0.00224 0.00000 -0.00208 -0.00183 1.82831 A13 2.32432 -0.00220 0.00000 -0.00338 -0.00319 2.32113 A14 1.78719 -0.00202 0.00000 -0.00721 -0.00719 1.78000 A15 1.49381 -0.00184 0.00000 -0.00132 -0.00129 1.49253 A16 1.92747 0.00420 0.00000 0.00335 0.00308 1.93055 A17 1.87330 0.00209 0.00000 0.00492 0.00514 1.87844 A18 1.94701 -0.00500 0.00000 -0.01036 -0.01045 1.93655 A19 1.88384 -0.00131 0.00000 0.00398 0.00404 1.88788 A20 1.94699 -0.00029 0.00000 -0.00090 -0.00084 1.94615 A21 1.88201 0.00042 0.00000 -0.00034 -0.00037 1.88164 A22 1.98616 0.00052 0.00000 0.00001 -0.00012 1.98604 A23 2.01041 0.00107 0.00000 -0.00689 -0.00682 2.00359 A24 1.88058 -0.00317 0.00000 -0.00283 -0.00282 1.87777 A25 2.04224 -0.00466 0.00000 -0.01417 -0.01474 2.02750 A26 1.55754 0.00663 0.00000 0.03784 0.03813 1.59568 A27 1.92611 0.00085 0.00000 -0.00284 -0.00298 1.92312 A28 1.91726 0.00872 0.00000 0.03888 0.03893 1.95619 A29 2.08552 -0.00164 0.00000 -0.00018 -0.00153 2.08399 A30 1.86861 -0.00473 0.00000 -0.02999 -0.03001 1.83859 A31 1.70527 -0.00618 0.00000 -0.02977 -0.02970 1.67558 A32 1.94890 0.00062 0.00000 0.01057 0.00993 1.95883 A33 1.66619 -0.00030 0.00000 -0.00760 -0.00744 1.65875 A34 2.18505 -0.00183 0.00000 -0.01533 -0.01516 2.16989 A35 1.92959 -0.00279 0.00000 -0.01605 -0.01604 1.91355 A36 1.61325 -0.00268 0.00000 -0.01971 -0.01976 1.59349 A37 1.90380 -0.00411 0.00000 -0.03189 -0.03238 1.87142 A38 2.61877 0.00044 0.00000 -0.02658 -0.02844 2.59034 A39 2.63967 -0.00248 0.00000 -0.03467 -0.03578 2.60389 A40 2.60747 0.00118 0.00000 0.00954 0.00897 2.61644 A41 1.14071 0.00186 0.00000 -0.01282 -0.01357 1.12714 A42 1.14945 0.00110 0.00000 -0.00031 0.00005 1.14949 A43 1.01243 -0.00283 0.00000 -0.00452 -0.00488 1.00755 A44 0.95017 -0.00171 0.00000 -0.00376 -0.00378 0.94639 A45 1.89367 -0.00163 0.00000 -0.00310 -0.00309 1.89058 A46 1.80694 0.00083 0.00000 0.00442 0.00433 1.81127 A47 1.64508 -0.00020 0.00000 0.01538 0.01575 1.66083 A48 2.20181 0.00046 0.00000 -0.01909 -0.01948 2.18233 A49 1.86433 -0.00153 0.00000 -0.00152 -0.00166 1.86267 A50 2.20479 0.00201 0.00000 0.00545 0.00554 2.21032 A51 2.16103 -0.00156 0.00000 -0.00219 -0.00211 2.15892 A52 1.87406 -0.00026 0.00000 -0.00349 -0.00367 1.87040 A53 1.73108 0.00126 0.00000 0.00031 0.00039 1.73147 A54 1.87231 -0.00212 0.00000 0.00067 0.00061 1.87292 A55 2.22222 0.00217 0.00000 0.00315 0.00324 2.22546 A56 2.16178 -0.00083 0.00000 -0.00607 -0.00618 2.15560 A57 1.90938 0.00225 0.00000 -0.00071 -0.00113 1.90825 A58 2.32668 0.00418 0.00000 0.00393 0.00413 2.33081 A59 2.04705 -0.00642 0.00000 -0.00322 -0.00300 2.04404 A60 1.60435 -0.00064 0.00000 0.02025 0.02088 1.62523 A61 1.87699 -0.00006 0.00000 0.00169 0.00248 1.87947 A62 1.90006 0.00136 0.00000 -0.00041 -0.00059 1.89947 A63 2.32230 0.00341 0.00000 0.00853 0.00904 2.33134 A64 2.06036 -0.00480 0.00000 -0.00814 -0.00847 2.05189 D1 -0.30779 0.00475 0.00000 0.02733 0.02731 -0.28048 D2 2.43878 0.01096 0.00000 0.04575 0.04557 2.48435 D3 3.09124 -0.00047 0.00000 0.01223 0.01232 3.10356 D4 -0.44537 0.00574 0.00000 0.03065 0.03058 -0.41479 D5 0.89938 -0.00700 0.00000 -0.04118 -0.04150 0.85788 D6 -3.09870 0.00160 0.00000 0.01580 0.01584 -3.08286 D7 -0.88990 -0.00803 0.00000 -0.03477 -0.03420 -0.92410 D8 -1.40184 -0.00551 0.00000 -0.02473 -0.02466 -1.42650 D9 -2.49809 -0.00219 0.00000 -0.02645 -0.02686 -2.52495 D10 -0.21298 0.00641 0.00000 0.03053 0.03048 -0.18250 D11 1.99582 -0.00321 0.00000 -0.02004 -0.01956 1.97626 D12 1.48388 -0.00069 0.00000 -0.01000 -0.01002 1.47386 D13 -0.66757 0.00608 0.00000 0.01941 0.01928 -0.64829 D14 3.13575 -0.00014 0.00000 -0.00304 -0.00324 3.13251 D15 1.24635 0.00326 0.00000 0.01252 0.01242 1.25877 D16 1.70067 0.00311 0.00000 0.00926 0.00920 1.70987 D17 2.86028 0.00099 0.00000 0.00386 0.00379 2.86408 D18 0.38042 -0.00524 0.00000 -0.01858 -0.01872 0.36169 D19 -1.50899 -0.00183 0.00000 -0.00303 -0.00306 -1.51205 D20 -1.05467 -0.00198 0.00000 -0.00629 -0.00628 -1.06095 D21 0.93283 -0.00351 0.00000 -0.02110 -0.02131 0.91152 D22 2.98224 -0.00158 0.00000 -0.01165 -0.01172 2.97052 D23 -1.24292 -0.00260 0.00000 -0.01488 -0.01493 -1.25785 D24 -2.84372 0.00175 0.00000 0.00258 0.00239 -2.84133 D25 -0.79431 0.00367 0.00000 0.01204 0.01197 -0.78234 D26 1.26371 0.00265 0.00000 0.00881 0.00877 1.27248 D27 -0.89304 -0.00120 0.00000 -0.00747 -0.00751 -0.90055 D28 1.15637 0.00073 0.00000 0.00199 0.00207 1.15844 D29 -3.06879 -0.00029 0.00000 -0.00125 -0.00113 -3.06992 D30 -0.94078 -0.00091 0.00000 -0.00257 -0.00261 -0.94340 D31 1.10863 0.00102 0.00000 0.00688 0.00697 1.11560 D32 -3.11653 0.00000 0.00000 0.00365 0.00376 -3.11277 D33 -1.02765 -0.00398 0.00000 -0.01771 -0.01768 -1.04533 D34 -2.97293 -0.00210 0.00000 -0.01752 -0.01742 -2.99035 D35 1.02136 -0.00308 0.00000 -0.01293 -0.01311 1.00825 D36 -0.92393 -0.00121 0.00000 -0.01274 -0.01285 -0.93677 D37 3.12775 -0.00287 0.00000 -0.01720 -0.01731 3.11044 D38 1.18246 -0.00099 0.00000 -0.01701 -0.01705 1.16542 D39 -0.30311 -0.00148 0.00000 -0.00680 -0.00676 -0.30987 D40 -2.73101 0.00424 0.00000 0.02487 0.02529 -2.70572 D41 1.39398 0.00485 0.00000 0.03559 0.03603 1.43001 D42 -2.34601 -0.00555 0.00000 -0.01689 -0.01707 -2.36308 D43 1.50927 0.00017 0.00000 0.01478 0.01498 1.52425 D44 -0.64892 0.00078 0.00000 0.02550 0.02571 -0.62321 D45 1.87265 -0.00508 0.00000 -0.01843 -0.01864 1.85401 D46 -0.55525 0.00064 0.00000 0.01324 0.01340 -0.54185 D47 -2.71344 0.00125 0.00000 0.02397 0.02414 -2.68930 D48 -0.53579 0.00318 0.00000 0.02931 0.02974 -0.50605 D49 -2.89125 -0.00311 0.00000 -0.01587 -0.01600 -2.90725 D50 1.39038 -0.00004 0.00000 0.00262 0.00267 1.39305 D51 1.47845 0.00132 0.00000 0.01258 0.01278 1.49123 D52 1.87842 -0.00014 0.00000 0.00029 0.00074 1.87917 D53 -0.47703 -0.00643 0.00000 -0.04488 -0.04500 -0.52203 D54 -2.47860 -0.00335 0.00000 -0.02639 -0.02632 -2.50492 D55 -2.39052 -0.00200 0.00000 -0.01644 -0.01622 -2.40674 D56 -2.44011 0.00354 0.00000 0.01494 0.01495 -2.42516 D57 1.48762 -0.00275 0.00000 -0.03024 -0.03079 1.45683 D58 -0.51394 0.00032 0.00000 -0.01174 -0.01212 -0.52606 D59 -0.42587 0.00168 0.00000 -0.00179 -0.00201 -0.42788 D60 -1.48560 -0.00212 0.00000 -0.00466 -0.00466 -1.49026 D61 -0.20213 -0.00547 0.00000 -0.08079 -0.07896 -0.28109 D62 -1.70647 -0.00176 0.00000 0.03860 0.03665 -1.66982 D63 -2.78788 0.00266 0.00000 0.04985 0.05146 -2.73642 D64 0.51807 0.00030 0.00000 0.00808 0.00831 0.52638 D65 1.80154 -0.00305 0.00000 -0.06805 -0.06599 1.73555 D66 0.29720 0.00067 0.00000 0.05134 0.04962 0.34682 D67 -0.78421 0.00509 0.00000 0.06259 0.06442 -0.71979 D68 2.58902 -0.00183 0.00000 0.00793 0.00784 2.59686 D69 -2.41070 -0.00518 0.00000 -0.06820 -0.06646 -2.47716 D70 2.36815 -0.00146 0.00000 0.05119 0.04915 2.41730 D71 1.28674 0.00295 0.00000 0.06244 0.06396 1.35069 D72 2.28252 0.00877 0.00000 0.03770 0.03787 2.32039 D73 0.85520 0.00853 0.00000 0.01688 0.01657 0.87177 D74 2.83133 0.00653 0.00000 0.01596 0.01545 2.84678 D75 0.31521 0.00064 0.00000 0.00584 0.00585 0.32107 D76 -1.11211 0.00040 0.00000 -0.01499 -0.01544 -1.12755 D77 0.86402 -0.00161 0.00000 -0.01590 -0.01656 0.84746 D78 -1.70224 0.00089 0.00000 0.00225 0.00274 -1.69950 D79 -3.12956 0.00065 0.00000 -0.01857 -0.01856 3.13507 D80 -1.15343 -0.00135 0.00000 -0.01949 -0.01968 -1.17311 D81 -0.49115 0.00357 0.00000 0.00685 0.00705 -0.48410 D82 1.42434 0.00200 0.00000 -0.00761 -0.00770 1.41665 D83 -1.05733 -0.00151 0.00000 -0.01602 -0.01613 -1.07346 D84 -3.07787 0.00195 0.00000 0.02514 0.02546 -3.05241 D85 -1.16238 0.00038 0.00000 0.01069 0.01071 -1.15166 D86 2.63913 -0.00313 0.00000 0.00227 0.00228 2.64141 D87 2.08251 0.00600 0.00000 0.02663 0.02733 2.10984 D88 -2.28519 0.00443 0.00000 0.01217 0.01258 -2.27261 D89 1.51633 0.00092 0.00000 0.00375 0.00414 1.52047 D90 -0.35809 0.00575 0.00000 0.06281 0.06122 -0.29687 D91 1.13692 0.00020 0.00000 -0.01079 -0.01053 1.12638 D92 2.46123 0.00145 0.00000 -0.00297 -0.00167 2.45956 D93 0.05510 -0.00184 0.00000 0.00534 0.00548 0.06058 D94 1.90183 -0.00140 0.00000 0.00453 0.00466 1.90649 D95 -1.48167 -0.00505 0.00000 -0.00640 -0.00641 -1.48808 D96 -0.88460 -0.00020 0.00000 0.00333 0.00351 -0.88109 D97 0.96213 0.00024 0.00000 0.00252 0.00269 0.96482 D98 -2.42138 -0.00341 0.00000 -0.00841 -0.00837 -2.42975 D99 -1.88274 -0.00133 0.00000 0.00240 0.00270 -1.88005 D100 -0.03601 -0.00089 0.00000 0.00159 0.00187 -0.03414 D101 2.86367 -0.00454 0.00000 -0.00935 -0.00919 2.85448 D102 1.59537 0.00244 0.00000 -0.00220 -0.00202 1.59335 D103 -2.84108 0.00288 0.00000 -0.00301 -0.00285 -2.84393 D104 0.05860 -0.00077 0.00000 -0.01395 -0.01391 0.04469 D105 -1.94177 0.00374 0.00000 0.00531 0.00494 -1.93683 D106 1.16536 0.00236 0.00000 0.00443 0.00403 1.16940 D107 0.05550 0.00167 0.00000 0.00318 0.00272 0.05823 D108 -3.12055 0.00029 0.00000 0.00230 0.00181 -3.11874 D109 2.87114 -0.00112 0.00000 0.00947 0.00911 2.88025 D110 -0.30491 -0.00250 0.00000 0.00860 0.00820 -0.29671 D111 1.95212 -0.00049 0.00000 -0.00938 -0.00958 1.94254 D112 -1.20367 -0.00009 0.00000 -0.00980 -0.01002 -1.21369 D113 0.00544 -0.00008 0.00000 -0.00590 -0.00592 -0.00048 D114 3.13284 0.00031 0.00000 -0.00632 -0.00637 3.12647 D115 -2.90467 0.00289 0.00000 0.00301 0.00302 -2.90165 D116 0.22272 0.00328 0.00000 0.00259 0.00258 0.22530 D117 -0.92368 0.00195 0.00000 0.00454 0.00438 -0.91930 D118 0.02959 0.00113 0.00000 0.00792 0.00769 0.03727 D119 2.22953 0.00154 0.00000 0.00482 0.00468 2.23422 D120 -3.10038 0.00072 0.00000 0.00820 0.00799 -3.09240 D121 -0.05179 -0.00175 0.00000 -0.00692 -0.00652 -0.05830 D122 3.11833 -0.00077 0.00000 -0.00655 -0.00614 3.11219 Item Value Threshold Converged? Maximum Force 0.020905 0.000450 NO RMS Force 0.003681 0.000300 NO Maximum Displacement 0.065785 0.001800 NO RMS Displacement 0.013490 0.001200 NO Predicted change in Energy=-1.000326D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085033 0.718923 -0.838891 2 6 0 1.442121 -0.543302 -0.396305 3 6 0 0.410748 -1.389544 0.015780 4 6 0 -0.721962 -0.702346 0.749802 5 6 0 -1.242724 0.471456 -0.052734 6 6 0 -0.253803 0.962670 -1.173704 7 1 0 1.862355 1.439381 -1.141711 8 1 0 2.406039 -0.985312 -0.692088 9 1 0 0.650142 -2.406114 0.367268 10 1 0 -1.557084 -1.448344 0.862735 11 1 0 -0.402232 -0.388586 1.775395 12 1 0 -1.732855 1.262085 0.546164 13 1 0 -1.949975 0.071626 -0.813024 14 1 0 -0.538648 1.943675 -1.578735 15 6 0 -0.764951 -0.537888 -2.540259 16 6 0 -0.381425 -1.777625 -1.999307 17 6 0 -1.620784 -2.500345 -1.631553 18 8 0 -2.740288 -1.700137 -1.948786 19 6 0 -2.264379 -0.516567 -2.549822 20 8 0 -3.096009 0.301569 -2.929073 21 8 0 -1.841184 -3.597509 -1.147408 22 1 0 -0.148374 0.126949 -3.140273 23 1 0 0.598321 -2.253806 -2.058764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384415 0.000000 3 C 2.372922 1.396306 0.000000 4 C 2.794491 2.453999 1.514616 0.000000 5 C 2.469359 2.890703 2.490379 1.514288 0.000000 6 C 1.401426 2.397594 2.718347 2.586759 1.573477 7 H 1.102265 2.159457 3.383750 3.852727 3.429907 8 H 2.161256 1.100908 2.155381 3.455938 3.980505 9 H 3.377841 2.163410 1.101938 2.220773 3.469835 10 H 3.817507 3.376317 2.143164 1.125476 2.150009 11 H 3.205157 2.853394 2.181536 1.119157 2.188185 12 H 3.186518 3.772021 3.450721 2.218639 1.106346 13 H 3.103375 3.472478 2.897404 2.132949 1.112704 14 H 2.164192 3.392143 3.814994 3.529464 2.234241 15 C 2.810101 3.076968 2.939545 3.294449 2.726688 16 C 3.119265 2.723690 2.199710 2.971497 3.096668 17 C 4.279421 3.838912 2.841603 3.116333 3.386326 18 O 4.660128 4.608797 3.726260 3.514485 3.248620 19 C 3.958823 4.286781 3.807980 3.647065 2.873225 20 O 4.692990 5.265296 4.881534 4.492000 3.425909 21 O 5.223937 4.546694 3.361446 3.637862 4.255931 22 H 2.677328 3.241646 3.545849 4.018634 3.293811 23 H 3.249938 2.530137 2.255186 3.469613 3.852357 6 7 8 9 10 6 C 0.000000 7 H 2.169425 0.000000 8 H 3.331868 2.525250 0.000000 9 H 3.813190 4.305149 2.494812 0.000000 10 H 3.414471 4.904011 4.282314 2.456554 0.000000 11 H 3.247323 4.120598 3.785623 2.675955 1.813757 12 H 2.288054 3.975663 4.869754 4.377941 2.734508 13 H 1.949628 4.063576 4.484039 3.780595 2.296267 14 H 1.098890 2.492011 4.246915 4.911295 4.301602 15 C 2.092945 3.573272 3.697445 3.734497 3.610647 16 C 2.864808 4.014866 3.179078 2.657029 3.111573 17 C 3.751098 5.281444 4.403774 3.026759 2.707810 18 O 3.724768 5.629588 5.345554 4.166236 3.060723 19 C 2.850308 4.778958 5.048138 4.535883 3.607496 20 O 3.405365 5.392092 6.077228 5.677240 4.450651 21 O 4.828634 6.251920 5.006974 3.149662 2.956400 22 H 2.139379 3.124061 3.708876 4.399646 4.526598 23 H 3.443132 4.009787 2.597061 2.431360 3.718830 11 12 13 14 15 11 H 0.000000 12 H 2.450772 0.000000 13 H 3.050773 1.819815 0.000000 14 H 4.087572 2.530987 2.466319 0.000000 15 C 4.333443 3.701722 2.181543 2.670936 0.000000 16 C 4.022218 4.188749 2.699508 3.748290 1.405941 17 C 4.189473 4.348665 2.719079 4.574180 2.325819 18 O 4.588703 4.001806 2.248042 4.273350 2.366985 19 C 4.710783 3.609882 1.860454 3.158156 1.499609 20 O 5.464866 3.854614 2.417422 3.325661 2.507927 21 O 4.572805 5.147385 3.685946 5.708535 3.529815 22 H 4.949143 4.170004 2.943623 2.427181 1.087288 23 H 4.379603 4.957975 3.667875 4.375154 2.243818 16 17 18 19 20 16 C 0.000000 17 C 1.481074 0.000000 18 O 2.360676 1.412182 0.000000 19 C 2.332134 2.278774 1.410168 0.000000 20 O 3.543512 3.422071 2.257061 1.226697 0.000000 21 O 2.483668 1.219320 2.247358 3.411461 4.466736 22 H 2.232380 3.368517 3.387611 2.289153 2.960347 23 H 1.090956 2.273262 3.385993 3.384403 4.575527 21 22 23 21 O 0.000000 22 H 4.550683 0.000000 23 H 2.930408 2.719413 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 -2.400313 -0.752786 -0.551808 2 6 0 -2.374206 0.627947 -0.649272 3 6 0 -1.416180 1.302415 0.110300 4 6 0 -1.154634 0.708190 1.478712 5 6 0 -0.847239 -0.770425 1.367927 6 6 0 -1.293925 -1.411019 0.001933 7 1 0 -3.159664 -1.331936 -1.102227 8 1 0 -2.809653 1.132895 -1.525293 9 1 0 -1.355089 2.401302 0.055680 10 1 0 -0.250288 1.223501 1.906858 11 1 0 -2.015259 0.897766 2.168566 12 1 0 -1.067253 -1.359568 2.278149 13 1 0 0.226957 -0.871054 1.095736 14 1 0 -1.279762 -2.509365 0.033444 15 6 0 0.360179 -0.716873 -1.076270 16 6 0 0.310148 0.687850 -1.106591 17 6 0 1.401562 1.186540 -0.238431 18 8 0 2.101420 0.089255 0.309679 19 6 0 1.529798 -1.088497 -0.214460 20 8 0 2.026182 -2.158710 0.121744 21 8 0 1.792986 2.301536 0.062089 22 1 0 -0.110847 -1.398323 -1.780511 23 1 0 -0.234979 1.318087 -1.810737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2347602 0.8596327 0.6572255 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8903719044 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.629946903416E-03 A.U. after 15 cycles Convg = 0.4614D-08 -V/T = 1.0000 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 0.007523522 0.010890303 -0.027381779 2 6 -0.005288391 -0.017398499 -0.013065536 3 6 -0.001328375 0.012290687 0.031338091 4 6 -0.001042215 -0.007276405 -0.016689963 5 6 0.018811471 -0.004985057 -0.046856274 6 6 -0.011025090 0.011787977 0.081726348 7 1 0.000815223 -0.001368042 -0.002344453 8 1 0.006051478 0.004880049 0.010157151 9 1 -0.004148177 -0.002874184 -0.006735107 10 1 -0.000748425 0.000980262 0.003065401 11 1 0.003247843 -0.000470191 -0.001274144 12 1 0.008175237 0.004217049 0.001407635 13 1 -0.030942753 0.001047336 0.026144919 14 1 -0.002282881 -0.004395626 -0.010358527 15 6 0.009865862 0.005428698 -0.001493252 16 6 0.006080998 0.006766989 0.014581771 17 6 0.002453278 -0.002545437 -0.002507838 18 8 -0.000270341 -0.001518733 -0.005449083 19 6 -0.004412119 0.008226227 -0.011715360 20 8 0.007433960 -0.013205852 0.002539013 21 8 -0.004018935 -0.000636585 0.001452179 22 1 -0.001910018 -0.004367388 -0.016267420 23 1 -0.003041150 -0.005473579 -0.010273774 ------------------------------------------------------------------- Cartesian Forces: Max 0.081726348 RMS 0.015189933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018177844 RMS 0.003270162 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 9 10 11 Eigenvalues --- -0.05202 -0.00256 0.00297 0.00493 0.00626 Eigenvalues --- 0.00696 0.00773 0.00805 0.00861 0.00971 Eigenvalues --- 0.01101 0.01346 0.01435 0.01533 0.01739 Eigenvalues --- 0.01863 0.01961 0.02179 0.02406 0.02729 Eigenvalues --- 0.02777 0.02983 0.03126 0.03177 0.03339 Eigenvalues --- 0.03475 0.03840 0.04505 0.04958 0.05431 Eigenvalues --- 0.05643 0.06618 0.07086 0.07860 0.08574 Eigenvalues --- 0.09307 0.09918 0.11491 0.12980 0.13379 Eigenvalues --- 0.16277 0.17744 0.18671 0.22965 0.25000 Eigenvalues --- 0.27967 0.29294 0.30897 0.31931 0.32339 Eigenvalues --- 0.33931 0.34409 0.34889 0.35206 0.35829 Eigenvalues --- 0.36936 0.41692 0.57751 0.64892 0.67084 Eigenvalues --- 0.77444 0.83222 1.212501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D102 D109 D103 1 0.46026 0.37513 -0.20583 0.20078 -0.19993 D110 A48 D98 D101 D95 1 0.19405 -0.19146 0.17972 0.16146 0.15361 RFO step: Lambda0=9.096820120D-04 Lambda=-3.15439778D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.269 Iteration 1 RMS(Cart)= 0.01019208 RMS(Int)= 0.00073109 Iteration 2 RMS(Cart)= 0.00033555 RMS(Int)= 0.00055311 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00055311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61617 0.01018 0.00000 0.00297 0.00290 2.61906 R2 2.64831 0.00091 0.00000 0.00102 0.00098 2.64929 R3 2.08298 0.00032 0.00000 -0.00116 -0.00116 2.08182 R4 2.63864 0.00243 0.00000 0.00325 0.00322 2.64185 R5 2.08041 0.00061 0.00000 -0.00050 -0.00050 2.07992 R6 2.86221 -0.01118 0.00000 -0.01760 -0.01731 2.84490 R7 2.08236 -0.00040 0.00000 0.00042 0.00042 2.08278 R8 4.15685 -0.00145 0.00000 -0.01807 -0.01830 4.13855 R9 4.26168 0.00232 0.00000 0.01946 0.01952 4.28120 R10 2.86159 0.00034 0.00000 0.00361 0.00379 2.86538 R11 2.12684 0.00021 0.00000 0.00015 0.00015 2.12699 R12 2.11490 -0.00037 0.00000 0.00196 0.00196 2.11686 R13 2.97344 -0.01818 0.00000 -0.03433 -0.03482 2.93862 R14 2.09069 0.00015 0.00000 0.00261 0.00261 2.09330 R15 2.10271 0.00019 0.00000 0.00512 0.00604 2.10875 R16 2.07660 0.00049 0.00000 0.00162 0.00162 2.07822 R17 3.95509 0.00693 0.00000 0.00462 0.00416 3.95925 R18 4.04284 0.01226 0.00000 0.03944 0.03896 4.08180 R19 4.12252 -0.00276 0.00000 0.04142 0.04254 4.16506 R20 4.24818 0.00262 0.00000 0.02642 0.02743 4.27561 R21 3.51575 0.00131 0.00000 0.01910 0.01972 3.53547 R22 4.56827 -0.00179 0.00000 -0.00993 -0.01022 4.55804 R23 2.65684 0.00385 0.00000 0.00571 0.00567 2.66252 R24 2.83385 0.00340 0.00000 0.00006 -0.00013 2.83372 R25 2.05468 0.00016 0.00000 0.00011 0.00026 2.05494 R26 2.79882 0.00353 0.00000 -0.00082 -0.00156 2.79727 R27 2.06161 -0.00043 0.00000 -0.00016 -0.00016 2.06144 R28 2.66864 -0.00031 0.00000 -0.00109 -0.00159 2.66705 R29 2.30418 0.00188 0.00000 0.00095 0.00095 2.30513 R30 2.66483 0.00125 0.00000 0.00006 -0.00229 2.66254 R31 2.31812 -0.00812 0.00000 -0.00010 0.00126 2.31938 A1 2.07301 -0.00285 0.00000 -0.00451 -0.00468 2.06833 A2 2.09654 0.00086 0.00000 0.00284 0.00285 2.09939 A3 2.08793 0.00282 0.00000 0.00503 0.00506 2.09299 A4 2.04473 -0.00216 0.00000 0.00028 0.00014 2.04487 A5 2.10134 -0.00002 0.00000 0.00009 0.00002 2.10137 A6 2.07452 0.00373 0.00000 0.00685 0.00682 2.08135 A7 2.00473 0.00206 0.00000 0.01049 0.01035 2.01508 A8 2.08607 -0.00011 0.00000 0.00010 -0.00003 2.08604 A9 1.67355 -0.00178 0.00000 -0.00888 -0.00894 1.66461 A10 1.46997 -0.00204 0.00000 -0.01119 -0.01119 1.45878 A11 2.01136 0.00128 0.00000 0.00291 0.00288 2.01425 A12 1.82831 -0.00169 0.00000 -0.00455 -0.00440 1.82391 A13 2.32113 -0.00189 0.00000 -0.00506 -0.00498 2.31615 A14 1.78000 -0.00174 0.00000 -0.00820 -0.00820 1.77180 A15 1.49253 -0.00146 0.00000 -0.00600 -0.00599 1.48654 A16 1.93055 0.00381 0.00000 0.00701 0.00683 1.93737 A17 1.87844 0.00169 0.00000 0.00945 0.00967 1.88812 A18 1.93655 -0.00450 0.00000 -0.00990 -0.01004 1.92651 A19 1.88788 -0.00108 0.00000 0.00055 0.00046 1.88833 A20 1.94615 -0.00030 0.00000 -0.00419 -0.00407 1.94208 A21 1.88164 0.00045 0.00000 -0.00239 -0.00238 1.87925 A22 1.98604 -0.00003 0.00000 -0.00321 -0.00330 1.98274 A23 2.00359 0.00132 0.00000 -0.00264 -0.00258 2.00101 A24 1.87777 -0.00286 0.00000 -0.00231 -0.00218 1.87559 A25 2.02750 -0.00434 0.00000 -0.01371 -0.01422 2.01328 A26 1.59568 0.00629 0.00000 0.03068 0.03111 1.62678 A27 1.92312 0.00063 0.00000 -0.00086 -0.00110 1.92202 A28 1.95619 0.00725 0.00000 0.02454 0.02470 1.98089 A29 2.08399 -0.00160 0.00000 -0.00005 -0.00071 2.08328 A30 1.83859 -0.00390 0.00000 -0.01796 -0.01805 1.82055 A31 1.67558 -0.00488 0.00000 -0.01892 -0.01901 1.65657 A32 1.95883 0.00091 0.00000 0.00646 0.00605 1.96488 A33 1.65875 -0.00083 0.00000 -0.00118 -0.00107 1.65768 A34 2.16989 -0.00232 0.00000 -0.00557 -0.00547 2.16442 A35 1.91355 -0.00268 0.00000 -0.01703 -0.01702 1.89653 A36 1.59349 -0.00252 0.00000 -0.01895 -0.01890 1.57459 A37 1.87142 -0.00343 0.00000 -0.03888 -0.03945 1.83197 A38 2.59034 0.00060 0.00000 -0.03114 -0.03302 2.55732 A39 2.60389 -0.00219 0.00000 -0.04244 -0.04360 2.56028 A40 2.61644 0.00077 0.00000 0.00368 0.00227 2.61871 A41 1.12714 0.00147 0.00000 -0.01040 -0.01121 1.11593 A42 1.14949 0.00040 0.00000 -0.00214 -0.00189 1.14760 A43 1.00755 -0.00288 0.00000 -0.00331 -0.00376 1.00379 A44 0.94639 -0.00159 0.00000 0.00128 0.00125 0.94765 A45 1.89058 -0.00168 0.00000 -0.00300 -0.00292 1.88766 A46 1.81127 0.00047 0.00000 0.00538 0.00539 1.81666 A47 1.66083 -0.00044 0.00000 0.01028 0.01063 1.67146 A48 2.18233 0.00020 0.00000 0.00813 0.00769 2.19002 A49 1.86267 -0.00089 0.00000 -0.00130 -0.00150 1.86117 A50 2.21032 0.00184 0.00000 -0.00098 -0.00119 2.20913 A51 2.15892 -0.00169 0.00000 -0.00534 -0.00519 2.15372 A52 1.87040 0.00010 0.00000 -0.00049 -0.00068 1.86972 A53 1.73147 0.00053 0.00000 0.00065 0.00079 1.73226 A54 1.87292 -0.00122 0.00000 0.00027 0.00018 1.87310 A55 2.22546 0.00167 0.00000 0.00038 0.00041 2.22587 A56 2.15560 -0.00112 0.00000 -0.00599 -0.00621 2.14940 A57 1.90825 0.00148 0.00000 -0.00083 -0.00122 1.90702 A58 2.33081 0.00363 0.00000 0.00439 0.00458 2.33539 A59 2.04404 -0.00511 0.00000 -0.00358 -0.00338 2.04066 A60 1.62523 -0.00115 0.00000 0.01592 0.01655 1.64177 A61 1.87947 -0.00033 0.00000 0.00223 0.00299 1.88246 A62 1.89947 0.00089 0.00000 -0.00060 -0.00065 1.89882 A63 2.33134 0.00317 0.00000 0.00593 0.00632 2.33766 A64 2.05189 -0.00409 0.00000 -0.00534 -0.00567 2.04621 D1 -0.28048 0.00388 0.00000 0.02373 0.02377 -0.25671 D2 2.48435 0.00912 0.00000 0.04605 0.04598 2.53033 D3 3.10356 -0.00035 0.00000 0.00751 0.00761 3.11117 D4 -0.41479 0.00489 0.00000 0.02983 0.02982 -0.38497 D5 0.85788 -0.00680 0.00000 -0.02828 -0.02834 0.82954 D6 -3.08286 0.00143 0.00000 0.01098 0.01102 -3.07185 D7 -0.92410 -0.00667 0.00000 -0.02745 -0.02724 -0.95134 D8 -1.42650 -0.00454 0.00000 -0.02184 -0.02178 -1.44828 D9 -2.52495 -0.00286 0.00000 -0.01245 -0.01255 -2.53750 D10 -0.18250 0.00537 0.00000 0.02681 0.02681 -0.15569 D11 1.97626 -0.00273 0.00000 -0.01162 -0.01145 1.96481 D12 1.47386 -0.00060 0.00000 -0.00601 -0.00599 1.46787 D13 -0.64829 0.00485 0.00000 0.00856 0.00852 -0.63977 D14 3.13251 -0.00067 0.00000 -0.01367 -0.01373 3.11878 D15 1.25877 0.00254 0.00000 0.00156 0.00153 1.26030 D16 1.70987 0.00221 0.00000 -0.00009 -0.00016 1.70971 D17 2.86408 0.00050 0.00000 -0.01192 -0.01193 2.85215 D18 0.36169 -0.00501 0.00000 -0.03415 -0.03418 0.32751 D19 -1.51205 -0.00180 0.00000 -0.01891 -0.01892 -1.53096 D20 -1.06095 -0.00214 0.00000 -0.02057 -0.02061 -1.08156 D21 0.91152 -0.00323 0.00000 -0.02038 -0.02049 0.89103 D22 2.97052 -0.00140 0.00000 -0.01017 -0.01018 2.96033 D23 -1.25785 -0.00236 0.00000 -0.01294 -0.01295 -1.27080 D24 -2.84133 0.00150 0.00000 -0.00034 -0.00043 -2.84176 D25 -0.78234 0.00333 0.00000 0.00986 0.00988 -0.77246 D26 1.27248 0.00237 0.00000 0.00710 0.00711 1.27960 D27 -0.90055 -0.00103 0.00000 -0.01159 -0.01159 -0.91214 D28 1.15844 0.00081 0.00000 -0.00139 -0.00129 1.15716 D29 -3.06992 -0.00016 0.00000 -0.00415 -0.00405 -3.07398 D30 -0.94340 -0.00090 0.00000 -0.01069 -0.01067 -0.95407 D31 1.11560 0.00093 0.00000 -0.00048 -0.00036 1.11523 D32 -3.11277 -0.00003 0.00000 -0.00325 -0.00313 -3.11590 D33 -1.04533 -0.00338 0.00000 -0.01255 -0.01268 -1.05801 D34 -2.99035 -0.00229 0.00000 -0.01296 -0.01299 -3.00334 D35 1.00825 -0.00225 0.00000 -0.00566 -0.00588 1.00237 D36 -0.93677 -0.00115 0.00000 -0.00607 -0.00619 -0.94296 D37 3.11044 -0.00226 0.00000 -0.00779 -0.00791 3.10253 D38 1.16542 -0.00117 0.00000 -0.00819 -0.00821 1.15720 D39 -0.30987 -0.00145 0.00000 0.00941 0.00942 -0.30045 D40 -2.70572 0.00397 0.00000 0.03799 0.03839 -2.66733 D41 1.43001 0.00442 0.00000 0.04265 0.04320 1.47321 D42 -2.36308 -0.00501 0.00000 -0.00632 -0.00653 -2.36962 D43 1.52425 0.00041 0.00000 0.02226 0.02244 1.54668 D44 -0.62321 0.00086 0.00000 0.02691 0.02725 -0.59596 D45 1.85401 -0.00471 0.00000 -0.00129 -0.00153 1.85248 D46 -0.54185 0.00071 0.00000 0.02728 0.02744 -0.51441 D47 -2.68930 0.00116 0.00000 0.03194 0.03225 -2.65705 D48 -0.50605 0.00312 0.00000 0.00771 0.00791 -0.49814 D49 -2.90725 -0.00303 0.00000 -0.02475 -0.02476 -2.93200 D50 1.39305 0.00011 0.00000 -0.00697 -0.00689 1.38616 D51 1.49123 0.00117 0.00000 -0.00057 -0.00044 1.49079 D52 1.87917 0.00017 0.00000 -0.01628 -0.01606 1.86311 D53 -0.52203 -0.00598 0.00000 -0.04874 -0.04872 -0.57075 D54 -2.50492 -0.00284 0.00000 -0.03096 -0.03086 -2.53578 D55 -2.40674 -0.00178 0.00000 -0.02456 -0.02440 -2.43115 D56 -2.42516 0.00329 0.00000 -0.00379 -0.00401 -2.42917 D57 1.45683 -0.00286 0.00000 -0.03625 -0.03668 1.42016 D58 -0.52606 0.00028 0.00000 -0.01847 -0.01881 -0.54487 D59 -0.42788 0.00134 0.00000 -0.01207 -0.01236 -0.44024 D60 -1.49026 -0.00119 0.00000 -0.00093 -0.00100 -1.49126 D61 -0.28109 -0.00409 0.00000 -0.07522 -0.07314 -0.35423 D62 -1.66982 -0.00176 0.00000 0.03666 0.03451 -1.63531 D63 -2.73642 0.00409 0.00000 0.07103 0.07232 -2.66410 D64 0.52638 0.00055 0.00000 0.00639 0.00656 0.53294 D65 1.73555 -0.00235 0.00000 -0.06790 -0.06558 1.66997 D66 0.34682 -0.00002 0.00000 0.04398 0.04207 0.38888 D67 -0.71979 0.00583 0.00000 0.07835 0.07988 -0.63990 D68 2.59686 -0.00131 0.00000 0.00452 0.00442 2.60128 D69 -2.47716 -0.00421 0.00000 -0.06977 -0.06771 -2.54487 D70 2.41730 -0.00188 0.00000 0.04212 0.03993 2.45723 D71 1.35069 0.00398 0.00000 0.07648 0.07775 1.42844 D72 2.32039 0.00696 0.00000 0.02912 0.02923 2.34962 D73 0.87177 0.00692 0.00000 0.01289 0.01267 0.88444 D74 2.84678 0.00545 0.00000 0.01270 0.01228 2.85907 D75 0.32107 0.00042 0.00000 0.00749 0.00746 0.32853 D76 -1.12755 0.00038 0.00000 -0.00874 -0.00910 -1.13665 D77 0.84746 -0.00109 0.00000 -0.00893 -0.00949 0.83797 D78 -1.69950 0.00051 0.00000 0.00553 0.00583 -1.69367 D79 3.13507 0.00048 0.00000 -0.01071 -0.01073 3.12434 D80 -1.17311 -0.00099 0.00000 -0.01090 -0.01112 -1.18422 D81 -0.48410 0.00312 0.00000 0.00179 0.00199 -0.48211 D82 1.41665 0.00160 0.00000 -0.00964 -0.00954 1.40711 D83 -1.07346 -0.00105 0.00000 -0.02984 -0.03001 -1.10347 D84 -3.05241 0.00132 0.00000 0.01954 0.01967 -3.03273 D85 -1.15166 -0.00019 0.00000 0.00811 0.00814 -1.14352 D86 2.64141 -0.00284 0.00000 -0.01209 -0.01233 2.62909 D87 2.10984 0.00512 0.00000 0.01986 0.02038 2.13022 D88 -2.27261 0.00360 0.00000 0.00842 0.00885 -2.26375 D89 1.52047 0.00096 0.00000 -0.01177 -0.01162 1.50885 D90 -0.29687 0.00504 0.00000 0.06816 0.06647 -0.23039 D91 1.12638 0.00012 0.00000 -0.00655 -0.00623 1.12016 D92 2.45956 0.00079 0.00000 -0.00250 -0.00125 2.45831 D93 0.06058 -0.00126 0.00000 0.00414 0.00431 0.06488 D94 1.90649 -0.00112 0.00000 0.00478 0.00499 1.91148 D95 -1.48808 -0.00426 0.00000 -0.01885 -0.01882 -1.50690 D96 -0.88109 0.00036 0.00000 -0.00114 -0.00096 -0.88205 D97 0.96482 0.00050 0.00000 -0.00050 -0.00028 0.96454 D98 -2.42975 -0.00264 0.00000 -0.02413 -0.02409 -2.45384 D99 -1.88005 -0.00062 0.00000 -0.00006 0.00015 -1.87990 D100 -0.03414 -0.00048 0.00000 0.00058 0.00084 -0.03330 D101 2.85448 -0.00362 0.00000 -0.02304 -0.02297 2.83150 D102 1.59335 0.00213 0.00000 0.02478 0.02492 1.61826 D103 -2.84393 0.00227 0.00000 0.02542 0.02560 -2.81833 D104 0.04469 -0.00087 0.00000 0.00180 0.00179 0.04648 D105 -1.93683 0.00305 0.00000 0.00370 0.00327 -1.93356 D106 1.16940 0.00189 0.00000 0.00318 0.00281 1.17221 D107 0.05823 0.00102 0.00000 0.00218 0.00176 0.05999 D108 -3.11874 -0.00014 0.00000 0.00167 0.00130 -3.11743 D109 2.88025 -0.00079 0.00000 -0.02074 -0.02110 2.85915 D110 -0.29671 -0.00195 0.00000 -0.02126 -0.02156 -0.31827 D111 1.94254 -0.00020 0.00000 -0.00341 -0.00357 1.93896 D112 -1.21369 0.00011 0.00000 -0.00531 -0.00556 -1.21925 D113 -0.00048 -0.00015 0.00000 -0.00322 -0.00321 -0.00369 D114 3.12647 0.00015 0.00000 -0.00512 -0.00519 3.12128 D115 -2.90165 0.00233 0.00000 0.01814 0.01818 -2.88347 D116 0.22530 0.00264 0.00000 0.01624 0.01620 0.24150 D117 -0.91930 0.00147 0.00000 0.00002 -0.00028 -0.91957 D118 0.03727 0.00079 0.00000 0.00466 0.00441 0.04168 D119 2.23422 0.00115 0.00000 0.00149 0.00126 2.23547 D120 -3.09240 0.00047 0.00000 0.00613 0.00594 -3.08646 D121 -0.05830 -0.00112 0.00000 -0.00431 -0.00391 -0.06222 D122 3.11219 -0.00032 0.00000 -0.00413 -0.00380 3.10839 Item Value Threshold Converged? Maximum Force 0.018178 0.000450 NO RMS Force 0.003270 0.000300 NO Maximum Displacement 0.053197 0.001800 NO RMS Displacement 0.010331 0.001200 NO Predicted change in Energy=-8.405961D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.089179 0.715585 -0.849471 2 6 0 1.440820 -0.547124 -0.399176 3 6 0 0.404579 -1.386712 0.020016 4 6 0 -0.729544 -0.705629 0.738544 5 6 0 -1.242472 0.479658 -0.055901 6 6 0 -0.255888 0.966484 -1.154914 7 1 0 1.866706 1.429400 -1.165003 8 1 0 2.410814 -0.987188 -0.676442 9 1 0 0.638199 -2.407043 0.365126 10 1 0 -1.570556 -1.445577 0.848305 11 1 0 -0.410797 -0.397993 1.767427 12 1 0 -1.704705 1.279950 0.554782 13 1 0 -1.977908 0.091163 -0.799839 14 1 0 -0.540433 1.941864 -1.575762 15 6 0 -0.762586 -0.530665 -2.530207 16 6 0 -0.372982 -1.772521 -1.990647 17 6 0 -1.608657 -2.504181 -1.631589 18 8 0 -2.729997 -1.707635 -1.947813 19 6 0 -2.262020 -0.520393 -2.544977 20 8 0 -3.104455 0.287962 -2.923507 21 8 0 -1.829952 -3.605727 -1.156624 22 1 0 -0.153387 0.129176 -3.143379 23 1 0 0.604123 -2.251942 -2.064239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385948 0.000000 3 C 2.375782 1.398008 0.000000 4 C 2.801678 2.455609 1.505455 0.000000 5 C 2.474270 2.893472 2.490357 1.516293 0.000000 6 C 1.401946 2.396032 2.711865 2.570116 1.555049 7 H 1.101653 2.162063 3.387119 3.862947 3.434983 8 H 2.162428 1.100646 2.160938 3.455910 3.985375 9 H 3.380745 2.165100 1.102159 2.214718 3.470913 10 H 3.824559 3.381097 2.142588 1.125554 2.152152 11 H 3.215298 2.853926 2.166991 1.120196 2.187802 12 H 3.177455 3.760660 3.441822 2.219736 1.107727 13 H 3.130398 3.500806 2.921048 2.135395 1.115902 14 H 2.164924 3.391870 3.810377 3.521505 2.222810 15 C 2.794110 3.065381 2.932358 3.273597 2.715370 16 C 3.103364 2.706336 2.190026 2.951928 3.093794 17 C 4.272812 3.827300 2.833664 3.102444 3.394139 18 O 4.654510 4.597910 3.714957 3.496047 3.252124 19 C 3.953849 4.279743 3.800059 3.628265 2.869682 20 O 4.697984 5.265847 4.876697 4.476387 3.424455 21 O 5.223927 4.541666 3.361790 3.634987 4.271662 22 H 2.673923 3.244924 3.551945 4.012255 3.292638 23 H 3.243017 2.525649 2.265515 3.467759 3.860697 6 7 8 9 10 6 C 0.000000 7 H 2.172509 0.000000 8 H 3.340220 2.524806 0.000000 9 H 3.806652 4.309156 2.498603 0.000000 10 H 3.399894 4.912603 4.287923 2.456925 0.000000 11 H 3.228912 4.138301 3.779039 2.665169 1.813080 12 H 2.262828 3.966733 4.857296 4.372538 2.744567 13 H 1.964082 4.087209 4.520945 3.800289 2.289953 14 H 1.099748 2.495127 4.254173 4.906039 4.290922 15 C 2.095144 3.552296 3.703421 3.723701 3.592245 16 C 2.866061 3.993768 3.177012 2.640980 3.098503 17 C 3.755358 5.269621 4.401104 3.007436 2.696659 18 O 3.728380 5.619916 5.344471 4.145311 3.038298 19 C 2.857909 4.769947 5.054176 4.520998 3.584473 20 O 3.420913 5.395151 6.090443 5.664417 4.425446 21 O 4.835576 6.246427 5.007137 3.137569 2.958593 22 H 2.159997 3.112126 3.729233 4.400980 4.519044 23 H 3.453224 3.994374 2.605708 2.434550 3.723220 11 12 13 14 15 11 H 0.000000 12 H 2.441351 0.000000 13 H 3.047288 1.822870 0.000000 14 H 4.082726 2.516521 2.468498 0.000000 15 C 4.314048 3.699064 2.204053 2.659646 0.000000 16 C 4.001734 4.191691 2.732604 3.741232 1.408943 17 C 4.174231 4.371394 2.750266 4.572913 2.327684 18 O 4.571308 4.029872 2.262555 4.272172 2.365406 19 C 4.694554 3.627718 1.870889 3.156888 1.499542 20 O 5.452631 3.878381 2.412012 3.335568 2.511809 21 O 4.566578 5.178266 3.717012 5.710893 3.532988 22 H 4.945724 4.172201 2.970269 2.427563 1.087425 23 H 4.375941 4.966309 3.708872 4.374543 2.246734 16 17 18 19 20 16 C 0.000000 17 C 1.480250 0.000000 18 O 2.358297 1.411342 0.000000 19 C 2.333146 2.279600 1.408954 0.000000 20 O 3.546373 3.420895 2.252688 1.227362 0.000000 21 O 2.485760 1.219823 2.244731 3.410791 4.461731 22 H 2.234606 3.367178 3.382628 2.286123 2.963504 23 H 1.090869 2.268746 3.380264 3.382920 4.576353 21 22 23 21 O 0.000000 22 H 4.550557 0.000000 23 H 2.929372 2.721780 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 -2.400806 -0.737026 -0.567184 2 6 0 -2.365882 0.646283 -0.645210 3 6 0 -1.405938 1.305129 0.128648 4 6 0 -1.136448 0.698432 1.479828 5 6 0 -0.852316 -0.786334 1.362003 6 6 0 -1.309865 -1.402413 0.009496 7 1 0 -3.155180 -1.306544 -1.133054 8 1 0 -2.812942 1.167055 -1.505650 9 1 0 -1.329450 2.403541 0.079711 10 1 0 -0.225374 1.197265 1.913394 11 1 0 -1.993946 0.894339 2.173482 12 1 0 -1.106706 -1.378320 2.263057 13 1 0 0.230880 -0.901825 1.119960 14 1 0 -1.292570 -2.501983 0.019018 15 6 0 0.347033 -0.715173 -1.073101 16 6 0 0.301909 0.692828 -1.097958 17 6 0 1.401399 1.184257 -0.237283 18 8 0 2.097564 0.082101 0.303542 19 6 0 1.521800 -1.092101 -0.220766 20 8 0 2.024240 -2.161251 0.112235 21 8 0 1.806196 2.294885 0.063738 22 1 0 -0.114215 -1.390983 -1.789357 23 1 0 -0.229805 1.328281 -1.807518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364728 0.8612577 0.6581974 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0903295880 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.894022981504E-02 A.U. after 14 cycles Convg = 0.5421D-08 -V/T = 0.9999 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 0.006593395 0.007416710 -0.023196770 2 6 -0.004930345 -0.013629842 -0.012103816 3 6 0.001552185 0.008697722 0.024456225 4 6 -0.003940483 -0.004021018 -0.012188059 5 6 0.015475527 -0.006361316 -0.041208876 6 6 -0.008282094 0.011590734 0.069838903 7 1 0.000543585 -0.001341406 -0.002428436 8 1 0.005176191 0.004340221 0.009523389 9 1 -0.003549238 -0.002580590 -0.005992489 10 1 -0.000465808 0.000743255 0.002676918 11 1 0.002495217 -0.000221261 -0.000924539 12 1 0.007136555 0.003039806 0.001756465 13 1 -0.028173910 0.002715109 0.025958396 14 1 -0.001901574 -0.004108342 -0.009533100 15 6 0.009441095 0.004905481 -0.001042984 16 6 0.006306542 0.007463130 0.014276344 17 6 0.001550499 -0.003170736 -0.002115851 18 8 -0.001499303 -0.002058943 -0.004916632 19 6 -0.004792087 0.008912679 -0.011412856 20 8 0.008972290 -0.013195395 0.002593170 21 8 -0.003235954 0.000057361 0.001222427 22 1 -0.001777205 -0.004255703 -0.015164780 23 1 -0.002695080 -0.004937656 -0.010073049 ------------------------------------------------------------------- Cartesian Forces: Max 0.069838903 RMS 0.013255432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013732772 RMS 0.002749637 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 10 11 12 Eigenvalues --- -0.05226 -0.00204 0.00301 0.00460 0.00591 Eigenvalues --- 0.00701 0.00769 0.00817 0.00866 0.00975 Eigenvalues --- 0.01094 0.01348 0.01444 0.01528 0.01731 Eigenvalues --- 0.01857 0.01958 0.02161 0.02404 0.02714 Eigenvalues --- 0.02764 0.02977 0.03113 0.03169 0.03334 Eigenvalues --- 0.03483 0.03831 0.04509 0.04981 0.05423 Eigenvalues --- 0.05661 0.06600 0.07007 0.07844 0.08544 Eigenvalues --- 0.09288 0.09872 0.11456 0.12977 0.13405 Eigenvalues --- 0.16355 0.17681 0.18584 0.22900 0.24995 Eigenvalues --- 0.27935 0.29209 0.30802 0.31860 0.32334 Eigenvalues --- 0.33924 0.34408 0.34889 0.35204 0.35826 Eigenvalues --- 0.36930 0.41695 0.57690 0.64820 0.67064 Eigenvalues --- 0.77415 0.82787 1.212481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D102 D109 D103 1 0.45479 0.37481 -0.20690 0.20268 -0.20090 D110 A48 D98 D101 D95 1 0.19577 -0.18994 0.18213 0.16355 0.15497 RFO step: Lambda0=1.624386847D-04 Lambda=-2.66379228D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.238 Iteration 1 RMS(Cart)= 0.00911523 RMS(Int)= 0.00072383 Iteration 2 RMS(Cart)= 0.00029060 RMS(Int)= 0.00053561 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00053561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61906 0.00757 0.00000 0.00364 0.00356 2.62262 R2 2.64929 0.00116 0.00000 -0.00231 -0.00232 2.64697 R3 2.08182 0.00021 0.00000 -0.00070 -0.00070 2.08112 R4 2.64185 0.00206 0.00000 -0.00113 -0.00120 2.64065 R5 2.07992 0.00043 0.00000 -0.00017 -0.00017 2.07975 R6 2.84490 -0.00597 0.00000 0.00471 0.00483 2.84973 R7 2.08278 -0.00024 0.00000 -0.00058 -0.00058 2.08220 R8 4.13855 -0.00185 0.00000 -0.00021 -0.00046 4.13809 R9 4.28120 0.00205 0.00000 0.01847 0.01845 4.29966 R10 2.86538 -0.00058 0.00000 -0.00005 0.00017 2.86554 R11 2.12699 0.00012 0.00000 -0.00074 -0.00074 2.12625 R12 2.11686 -0.00020 0.00000 0.00109 0.00109 2.11795 R13 2.93862 -0.01373 0.00000 -0.01982 -0.02026 2.91836 R14 2.09330 0.00019 0.00000 0.00274 0.00274 2.09604 R15 2.10875 -0.00015 0.00000 0.00503 0.00607 2.11482 R16 2.07822 0.00050 0.00000 0.00118 0.00118 2.07940 R17 3.95925 0.00543 0.00000 0.02140 0.02091 3.98016 R18 4.08180 0.01073 0.00000 0.03355 0.03309 4.11489 R19 4.16506 -0.00098 0.00000 0.06366 0.06493 4.22999 R20 4.27561 0.00263 0.00000 0.03512 0.03610 4.31171 R21 3.53547 0.00174 0.00000 0.03368 0.03459 3.57006 R22 4.55804 -0.00206 0.00000 -0.00364 -0.00384 4.55420 R23 2.66252 0.00283 0.00000 0.00078 0.00067 2.66319 R24 2.83372 0.00289 0.00000 -0.00215 -0.00258 2.83115 R25 2.05494 0.00032 0.00000 0.00078 0.00089 2.05583 R26 2.79727 0.00384 0.00000 0.00074 0.00010 2.79737 R27 2.06144 -0.00010 0.00000 0.00001 0.00000 2.06145 R28 2.66705 0.00006 0.00000 -0.00217 -0.00254 2.66451 R29 2.30513 0.00101 0.00000 0.00015 0.00015 2.30528 R30 2.66254 0.00182 0.00000 -0.00134 -0.00368 2.65886 R31 2.31938 -0.00858 0.00000 0.00035 0.00112 2.32049 A1 2.06833 -0.00237 0.00000 -0.00187 -0.00192 2.06641 A2 2.09939 0.00077 0.00000 0.00075 0.00075 2.10014 A3 2.09299 0.00225 0.00000 0.00328 0.00329 2.09628 A4 2.04487 -0.00163 0.00000 0.00259 0.00244 2.04732 A5 2.10137 -0.00004 0.00000 -0.00154 -0.00156 2.09981 A6 2.08135 0.00292 0.00000 0.00484 0.00483 2.08618 A7 2.01508 0.00174 0.00000 0.00725 0.00707 2.02215 A8 2.08604 -0.00007 0.00000 0.00482 0.00474 2.09078 A9 1.66461 -0.00157 0.00000 -0.00714 -0.00714 1.65747 A10 1.45878 -0.00182 0.00000 -0.00682 -0.00680 1.45198 A11 2.01425 0.00098 0.00000 0.00104 0.00101 2.01525 A12 1.82391 -0.00144 0.00000 -0.00788 -0.00780 1.81611 A13 2.31615 -0.00153 0.00000 -0.00930 -0.00923 2.30692 A14 1.77180 -0.00143 0.00000 -0.00663 -0.00662 1.76518 A15 1.48654 -0.00120 0.00000 -0.00390 -0.00391 1.48263 A16 1.93737 0.00253 0.00000 0.00507 0.00504 1.94241 A17 1.88812 0.00157 0.00000 0.00386 0.00405 1.89216 A18 1.92651 -0.00345 0.00000 -0.00976 -0.00996 1.91655 A19 1.88833 -0.00067 0.00000 0.00328 0.00319 1.89152 A20 1.94208 -0.00016 0.00000 -0.00123 -0.00114 1.94093 A21 1.87925 0.00023 0.00000 -0.00096 -0.00096 1.87830 A22 1.98274 0.00015 0.00000 -0.00171 -0.00192 1.98082 A23 2.00101 0.00067 0.00000 -0.00523 -0.00522 1.99578 A24 1.87559 -0.00230 0.00000 0.00043 0.00048 1.87607 A25 2.01328 -0.00358 0.00000 -0.01592 -0.01640 1.99688 A26 1.62678 0.00522 0.00000 0.03311 0.03365 1.66043 A27 1.92202 0.00074 0.00000 -0.00205 -0.00233 1.91969 A28 1.98089 0.00635 0.00000 0.02031 0.02045 2.00134 A29 2.08328 -0.00148 0.00000 0.00121 0.00069 2.08397 A30 1.82055 -0.00360 0.00000 -0.01617 -0.01621 1.80434 A31 1.65657 -0.00446 0.00000 -0.01533 -0.01538 1.64119 A32 1.96488 0.00068 0.00000 0.00515 0.00476 1.96964 A33 1.65768 -0.00061 0.00000 -0.00354 -0.00349 1.65418 A34 2.16442 -0.00186 0.00000 -0.00822 -0.00813 2.15628 A35 1.89653 -0.00249 0.00000 -0.01416 -0.01407 1.88245 A36 1.57459 -0.00234 0.00000 -0.01522 -0.01520 1.55939 A37 1.83197 -0.00286 0.00000 -0.03909 -0.03981 1.79216 A38 2.55732 0.00044 0.00000 -0.03263 -0.03462 2.52270 A39 2.56028 -0.00206 0.00000 -0.04845 -0.04969 2.51059 A40 2.61871 0.00026 0.00000 -0.00389 -0.00605 2.61266 A41 1.11593 0.00117 0.00000 -0.01496 -0.01568 1.10025 A42 1.14760 -0.00022 0.00000 -0.00721 -0.00724 1.14036 A43 1.00379 -0.00256 0.00000 -0.00518 -0.00573 0.99806 A44 0.94765 -0.00123 0.00000 0.00037 0.00039 0.94804 A45 1.88766 -0.00141 0.00000 -0.00130 -0.00118 1.88647 A46 1.81666 0.00026 0.00000 0.00216 0.00219 1.81885 A47 1.67146 -0.00038 0.00000 0.00974 0.01004 1.68150 A48 2.19002 0.00060 0.00000 -0.00164 -0.00195 2.18807 A49 1.86117 -0.00054 0.00000 -0.00038 -0.00053 1.86064 A50 2.20913 0.00128 0.00000 0.00220 0.00216 2.21129 A51 2.15372 -0.00151 0.00000 -0.00524 -0.00511 2.14861 A52 1.86972 0.00019 0.00000 -0.00072 -0.00087 1.86885 A53 1.73226 0.00042 0.00000 0.00332 0.00351 1.73577 A54 1.87310 -0.00098 0.00000 -0.00052 -0.00066 1.87244 A55 2.22587 0.00112 0.00000 0.00103 0.00113 2.22700 A56 2.14940 -0.00088 0.00000 -0.00426 -0.00437 2.14503 A57 1.90702 0.00115 0.00000 -0.00029 -0.00069 1.90634 A58 2.33539 0.00306 0.00000 0.00398 0.00417 2.33956 A59 2.04066 -0.00421 0.00000 -0.00369 -0.00349 2.03717 A60 1.64177 -0.00096 0.00000 0.01669 0.01726 1.65904 A61 1.88246 -0.00050 0.00000 0.00040 0.00104 1.88350 A62 1.89882 0.00081 0.00000 0.00067 0.00074 1.89956 A63 2.33766 0.00253 0.00000 0.00398 0.00420 2.34186 A64 2.04621 -0.00336 0.00000 -0.00464 -0.00492 2.04130 D1 -0.25671 0.00352 0.00000 0.01698 0.01702 -0.23970 D2 2.53033 0.00794 0.00000 0.03608 0.03606 2.56639 D3 3.11117 0.00005 0.00000 0.00582 0.00587 3.11704 D4 -0.38497 0.00447 0.00000 0.02491 0.02491 -0.36006 D5 0.82954 -0.00589 0.00000 -0.02405 -0.02413 0.80540 D6 -3.07185 0.00153 0.00000 0.01194 0.01195 -3.05990 D7 -0.95134 -0.00564 0.00000 -0.01911 -0.01895 -0.97029 D8 -1.44828 -0.00387 0.00000 -0.01418 -0.01421 -1.46249 D9 -2.53750 -0.00263 0.00000 -0.01326 -0.01334 -2.55084 D10 -0.15569 0.00479 0.00000 0.02273 0.02273 -0.13296 D11 1.96481 -0.00237 0.00000 -0.00832 -0.00816 1.95665 D12 1.46787 -0.00061 0.00000 -0.00339 -0.00342 1.46445 D13 -0.63977 0.00394 0.00000 0.01261 0.01263 -0.62714 D14 3.11878 -0.00076 0.00000 -0.00923 -0.00927 3.10952 D15 1.26030 0.00192 0.00000 0.00172 0.00173 1.26203 D16 1.70971 0.00171 0.00000 0.00036 0.00038 1.71009 D17 2.85215 0.00018 0.00000 -0.00492 -0.00491 2.84724 D18 0.32751 -0.00452 0.00000 -0.02676 -0.02681 0.30071 D19 -1.53096 -0.00184 0.00000 -0.01581 -0.01581 -1.54678 D20 -1.08156 -0.00206 0.00000 -0.01717 -0.01716 -1.09872 D21 0.89103 -0.00284 0.00000 -0.02124 -0.02129 0.86974 D22 2.96033 -0.00122 0.00000 -0.01190 -0.01189 2.94844 D23 -1.27080 -0.00196 0.00000 -0.01629 -0.01628 -1.28708 D24 -2.84176 0.00127 0.00000 0.00093 0.00087 -2.84089 D25 -0.77246 0.00289 0.00000 0.01027 0.01027 -0.76219 D26 1.27960 0.00214 0.00000 0.00588 0.00588 1.28548 D27 -0.91214 -0.00087 0.00000 -0.01129 -0.01127 -0.92341 D28 1.15716 0.00075 0.00000 -0.00195 -0.00187 1.15529 D29 -3.07398 0.00001 0.00000 -0.00634 -0.00626 -3.08023 D30 -0.95407 -0.00076 0.00000 -0.01153 -0.01147 -0.96554 D31 1.11523 0.00086 0.00000 -0.00219 -0.00207 1.11316 D32 -3.11590 0.00012 0.00000 -0.00658 -0.00646 -3.12236 D33 -1.05801 -0.00267 0.00000 -0.00567 -0.00578 -1.06379 D34 -3.00334 -0.00183 0.00000 -0.00620 -0.00619 -3.00953 D35 1.00237 -0.00171 0.00000 -0.00235 -0.00256 0.99980 D36 -0.94296 -0.00087 0.00000 -0.00288 -0.00297 -0.94593 D37 3.10253 -0.00179 0.00000 -0.00704 -0.00714 3.09539 D38 1.15720 -0.00095 0.00000 -0.00756 -0.00755 1.14965 D39 -0.30045 -0.00116 0.00000 0.00721 0.00717 -0.29327 D40 -2.66733 0.00350 0.00000 0.03951 0.03986 -2.62747 D41 1.47321 0.00382 0.00000 0.04534 0.04596 1.51918 D42 -2.36962 -0.00413 0.00000 -0.00248 -0.00274 -2.37236 D43 1.54668 0.00052 0.00000 0.02982 0.02994 1.57663 D44 -0.59596 0.00084 0.00000 0.03565 0.03605 -0.55991 D45 1.85248 -0.00390 0.00000 -0.00262 -0.00288 1.84960 D46 -0.51441 0.00075 0.00000 0.02968 0.02981 -0.48460 D47 -2.65705 0.00108 0.00000 0.03551 0.03591 -2.62114 D48 -0.49814 0.00312 0.00000 0.01064 0.01081 -0.48733 D49 -2.93200 -0.00261 0.00000 -0.02052 -0.02049 -2.95249 D50 1.38616 0.00029 0.00000 -0.00438 -0.00434 1.38181 D51 1.49079 0.00120 0.00000 0.00119 0.00135 1.49214 D52 1.86311 0.00039 0.00000 -0.01694 -0.01676 1.84635 D53 -0.57075 -0.00534 0.00000 -0.04810 -0.04807 -0.61882 D54 -2.53578 -0.00244 0.00000 -0.03195 -0.03192 -2.56769 D55 -2.43115 -0.00153 0.00000 -0.02638 -0.02623 -2.45737 D56 -2.42917 0.00310 0.00000 -0.00561 -0.00592 -2.43509 D57 1.42016 -0.00263 0.00000 -0.03677 -0.03723 1.38293 D58 -0.54487 0.00026 0.00000 -0.02063 -0.02108 -0.56595 D59 -0.44024 0.00118 0.00000 -0.01506 -0.01539 -0.45563 D60 -1.49126 -0.00136 0.00000 -0.00248 -0.00258 -1.49385 D61 -0.35423 -0.00377 0.00000 -0.07735 -0.07527 -0.42950 D62 -1.63531 -0.00209 0.00000 0.02851 0.02640 -1.60892 D63 -2.66410 0.00426 0.00000 0.07977 0.08033 -2.58377 D64 0.53294 0.00027 0.00000 0.00827 0.00850 0.54144 D65 1.66997 -0.00213 0.00000 -0.06660 -0.06419 1.60578 D66 0.38888 -0.00045 0.00000 0.03926 0.03748 0.42637 D67 -0.63990 0.00590 0.00000 0.09053 0.09142 -0.54849 D68 2.60128 -0.00112 0.00000 0.00508 0.00509 2.60637 D69 -2.54487 -0.00353 0.00000 -0.06979 -0.06760 -2.61247 D70 2.45723 -0.00184 0.00000 0.03607 0.03407 2.49130 D71 1.42844 0.00450 0.00000 0.08734 0.08801 1.51645 D72 2.34962 0.00582 0.00000 0.02321 0.02332 2.37295 D73 0.88444 0.00575 0.00000 0.00944 0.00928 0.89372 D74 2.85907 0.00467 0.00000 0.00948 0.00921 2.86827 D75 0.32853 0.00011 0.00000 0.00648 0.00642 0.33495 D76 -1.13665 0.00004 0.00000 -0.00728 -0.00763 -1.14428 D77 0.83797 -0.00103 0.00000 -0.00725 -0.00770 0.83027 D78 -1.69367 0.00028 0.00000 0.00605 0.00627 -1.68739 D79 3.12434 0.00021 0.00000 -0.00771 -0.00778 3.11656 D80 -1.18422 -0.00087 0.00000 -0.00768 -0.00785 -1.19207 D81 -0.48211 0.00261 0.00000 0.00013 0.00034 -0.48177 D82 1.40711 0.00130 0.00000 -0.00858 -0.00841 1.39870 D83 -1.10347 -0.00101 0.00000 -0.02351 -0.02350 -1.12697 D84 -3.03273 0.00103 0.00000 0.01487 0.01486 -3.01787 D85 -1.14352 -0.00029 0.00000 0.00617 0.00611 -1.13741 D86 2.62909 -0.00260 0.00000 -0.00876 -0.00898 2.62011 D87 2.13022 0.00420 0.00000 0.01451 0.01489 2.14510 D88 -2.26375 0.00289 0.00000 0.00580 0.00614 -2.25762 D89 1.50885 0.00057 0.00000 -0.00913 -0.00895 1.49990 D90 -0.23039 0.00417 0.00000 0.06910 0.06750 -0.16289 D91 1.12016 0.00004 0.00000 -0.00644 -0.00603 1.11413 D92 2.45831 0.00003 0.00000 -0.00548 -0.00447 2.45384 D93 0.06488 -0.00109 0.00000 0.00087 0.00098 0.06587 D94 1.91148 -0.00094 0.00000 0.00409 0.00430 1.91578 D95 -1.50690 -0.00404 0.00000 -0.01125 -0.01122 -1.51812 D96 -0.88205 0.00018 0.00000 -0.00290 -0.00283 -0.88488 D97 0.96454 0.00033 0.00000 0.00032 0.00049 0.96503 D98 -2.45384 -0.00277 0.00000 -0.01501 -0.01504 -2.46887 D99 -1.87990 -0.00050 0.00000 -0.00084 -0.00075 -1.88064 D100 -0.03330 -0.00035 0.00000 0.00238 0.00257 -0.03073 D101 2.83150 -0.00345 0.00000 -0.01296 -0.01295 2.81855 D102 1.61826 0.00215 0.00000 0.01027 0.01041 1.62868 D103 -2.81833 0.00230 0.00000 0.01349 0.01373 -2.80459 D104 0.04648 -0.00080 0.00000 -0.00185 -0.00179 0.04469 D105 -1.93356 0.00247 0.00000 0.00078 0.00035 -1.93321 D106 1.17221 0.00165 0.00000 0.00118 0.00098 1.17319 D107 0.05999 0.00078 0.00000 0.00011 -0.00023 0.05976 D108 -3.11743 -0.00004 0.00000 0.00052 0.00040 -3.11703 D109 2.85915 -0.00107 0.00000 -0.00870 -0.00909 2.85006 D110 -0.31827 -0.00189 0.00000 -0.00830 -0.00846 -0.32673 D111 1.93896 -0.00006 0.00000 -0.00374 -0.00382 1.93514 D112 -1.21925 0.00013 0.00000 -0.00456 -0.00477 -1.22402 D113 -0.00369 -0.00014 0.00000 -0.00412 -0.00408 -0.00776 D114 3.12128 0.00005 0.00000 -0.00495 -0.00503 3.11626 D115 -2.88347 0.00240 0.00000 0.00939 0.00951 -2.87396 D116 0.24150 0.00258 0.00000 0.00856 0.00856 0.25006 D117 -0.91957 0.00106 0.00000 -0.00401 -0.00434 -0.92391 D118 0.04168 0.00062 0.00000 0.00416 0.00393 0.04561 D119 2.23547 0.00083 0.00000 -0.00342 -0.00365 2.23182 D120 -3.08646 0.00040 0.00000 0.00475 0.00462 -3.08184 D121 -0.06222 -0.00086 0.00000 -0.00271 -0.00237 -0.06459 D122 3.10839 -0.00032 0.00000 -0.00322 -0.00307 3.10532 Item Value Threshold Converged? Maximum Force 0.013733 0.000450 NO RMS Force 0.002750 0.000300 NO Maximum Displacement 0.059109 0.001800 NO RMS Displacement 0.009240 0.001200 NO Predicted change in Energy=-6.656393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092338 0.714476 -0.857659 2 6 0 1.441238 -0.549272 -0.402368 3 6 0 0.406025 -1.385149 0.024594 4 6 0 -0.738838 -0.705282 0.732528 5 6 0 -1.244157 0.486886 -0.056647 6 6 0 -0.255351 0.972633 -1.138899 7 1 0 1.870253 1.422291 -1.184262 8 1 0 2.416380 -0.985405 -0.667139 9 1 0 0.633483 -2.407949 0.365504 10 1 0 -1.580966 -1.444099 0.837232 11 1 0 -0.421963 -0.403611 1.764380 12 1 0 -1.677228 1.296743 0.565329 13 1 0 -2.009187 0.110557 -0.781576 14 1 0 -0.540307 1.942435 -1.573759 15 6 0 -0.760526 -0.530269 -2.525332 16 6 0 -0.367252 -1.772013 -1.987251 17 6 0 -1.601553 -2.509670 -1.635589 18 8 0 -2.722944 -1.714772 -1.949776 19 6 0 -2.258599 -0.526253 -2.542631 20 8 0 -3.107906 0.276274 -2.920117 21 8 0 -1.825603 -3.614204 -1.168724 22 1 0 -0.157358 0.130300 -3.144492 23 1 0 0.608104 -2.253738 -2.068638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387832 0.000000 3 C 2.378617 1.397374 0.000000 4 C 2.810269 2.462734 1.508013 0.000000 5 C 2.480449 2.899050 2.496841 1.516380 0.000000 6 C 1.400717 2.395221 2.711138 2.559570 1.544330 7 H 1.101283 2.163902 3.389250 3.874017 3.441809 8 H 2.163095 1.100554 2.163289 3.463082 3.992477 9 H 3.384702 2.167205 1.101851 2.217441 3.476177 10 H 3.831274 3.386893 2.147555 1.125164 2.154336 11 H 3.227741 2.861387 2.162369 1.120773 2.187493 12 H 3.167716 3.750871 3.438732 2.217348 1.109177 13 H 3.160690 3.533356 2.953015 2.138198 1.119114 14 H 2.164766 3.392238 3.810918 3.516928 2.217129 15 C 2.786328 3.058611 2.931516 3.262630 2.713468 16 C 3.096612 2.697700 2.189781 2.945028 3.098196 17 C 4.272860 3.823947 2.837450 3.099689 3.405897 18 O 4.652993 4.592741 3.714464 3.485758 3.258535 19 C 3.950610 4.274348 3.798496 3.615023 2.869784 20 O 4.699766 5.264531 4.876409 4.462931 3.423065 21 O 5.229590 4.544597 3.372367 3.641105 4.288791 22 H 2.670694 3.246008 3.557680 4.008441 3.292882 23 H 3.242105 2.525030 2.275281 3.472536 3.871692 6 7 8 9 10 6 C 0.000000 7 H 2.173119 0.000000 8 H 3.345836 2.522433 0.000000 9 H 3.805468 4.313016 2.503739 0.000000 10 H 3.391599 4.920726 4.295615 2.460755 0.000000 11 H 3.217271 4.157242 3.782455 2.662366 1.812597 12 H 2.243027 3.957455 4.846112 4.370818 2.755978 13 H 1.986654 4.114955 4.560688 3.826535 2.284922 14 H 1.100373 2.496609 4.258662 4.905544 4.285379 15 C 2.106207 3.540050 3.708472 3.718317 3.579811 16 C 2.874944 3.981809 3.179632 2.634643 3.091656 17 C 3.766350 5.264736 4.405118 3.001684 2.692713 18 O 3.737470 5.614681 5.346942 4.136015 3.024036 19 C 2.868819 4.763341 5.058036 4.512446 3.567226 20 O 3.434344 5.395240 6.097990 5.656708 4.405554 21 O 4.848262 6.247069 5.015635 3.139429 2.965310 22 H 2.177505 3.102088 3.742486 4.403204 4.512152 23 H 3.466906 3.986017 2.615862 2.439155 3.727147 11 12 13 14 15 11 H 0.000000 12 H 2.429941 0.000000 13 H 3.043935 1.825208 0.000000 14 H 4.081802 2.507032 2.478092 0.000000 15 C 4.304916 3.705469 2.238414 2.658618 0.000000 16 C 3.993777 4.201067 2.773748 3.741397 1.409300 17 C 4.169737 4.397561 2.785874 4.577260 2.327445 18 O 4.561646 4.060604 2.281660 4.275566 2.363345 19 C 4.683868 3.649756 1.889192 3.160010 1.498179 20 O 5.442522 3.903400 2.409980 3.343851 2.513277 21 O 4.569597 5.210216 3.749324 5.717716 3.533473 22 H 4.944906 4.175328 3.002171 2.428515 1.087897 23 H 4.379046 4.976589 3.754548 4.378541 2.247680 16 17 18 19 20 16 C 0.000000 17 C 1.480305 0.000000 18 O 2.356685 1.409998 0.000000 19 C 2.331858 2.277801 1.407007 0.000000 20 O 3.546393 3.417689 2.248116 1.227953 0.000000 21 O 2.488059 1.219900 2.241228 3.407425 4.455053 22 H 2.236528 3.366293 3.378441 2.282217 2.962665 23 H 1.090872 2.266189 3.376461 3.380364 4.575446 21 22 23 21 O 0.000000 22 H 4.550605 0.000000 23 H 2.929785 2.725258 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 -2.403832 -0.718671 -0.581383 2 6 0 -2.358345 0.666967 -0.644755 3 6 0 -1.400227 1.313407 0.140598 4 6 0 -1.122654 0.690077 1.485408 5 6 0 -0.860692 -0.798145 1.358985 6 6 0 -1.330650 -1.393876 0.013921 7 1 0 -3.154521 -1.277564 -1.161838 8 1 0 -2.812233 1.199319 -1.494346 9 1 0 -1.307764 2.410576 0.098807 10 1 0 -0.205551 1.176025 1.919886 11 1 0 -1.976732 0.893670 2.181995 12 1 0 -1.152276 -1.391124 2.249843 13 1 0 0.230950 -0.931075 1.151468 14 1 0 -1.312326 -2.494053 0.004150 15 6 0 0.338692 -0.710465 -1.073441 16 6 0 0.301806 0.698228 -1.092196 17 6 0 1.409010 1.178603 -0.235083 18 8 0 2.096280 0.069957 0.300323 19 6 0 1.512597 -1.096826 -0.226557 20 8 0 2.014109 -2.168014 0.103456 21 8 0 1.828925 2.283049 0.068274 22 1 0 -0.119714 -1.382479 -1.795785 23 1 0 -0.218579 1.340974 -1.803587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366999 0.8601950 0.6581053 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9995555212 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.155278245229E-01 A.U. after 14 cycles Convg = 0.8454D-08 -V/T = 0.9999 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 0.004371863 0.006217873 -0.020468508 2 6 -0.005132983 -0.012685689 -0.010249778 3 6 -0.000173297 0.009911495 0.023318286 4 6 -0.000857547 -0.005063295 -0.011627821 5 6 0.013387354 -0.006858306 -0.037747754 6 6 -0.006146286 0.011886797 0.062565556 7 1 0.000390673 -0.001356782 -0.002540391 8 1 0.004485155 0.003872113 0.008738200 9 1 -0.003197616 -0.002221391 -0.005436711 10 1 -0.000227873 0.000577107 0.002264131 11 1 0.002033441 -0.000076244 -0.000895477 12 1 0.006147617 0.002183795 0.001800226 13 1 -0.024407588 0.004172141 0.025034037 14 1 -0.001685731 -0.004000514 -0.008748759 15 6 0.009102625 0.002637700 -0.001724727 16 6 0.005781993 0.008080587 0.011854624 17 6 0.001516161 -0.003759650 -0.001202278 18 8 -0.002900414 -0.002699056 -0.004302604 19 6 -0.005913213 0.010748236 -0.011405976 20 8 0.010034372 -0.013001171 0.002579060 21 8 -0.002516369 -0.000077570 0.001260457 22 1 -0.001643649 -0.004080277 -0.013647788 23 1 -0.002448689 -0.004407900 -0.009416007 ------------------------------------------------------------------- Cartesian Forces: Max 0.062565556 RMS 0.012123856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012255918 RMS 0.002507452 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 Eigenvalues --- -0.05180 -0.00018 0.00323 0.00395 0.00554 Eigenvalues --- 0.00688 0.00766 0.00815 0.00875 0.00985 Eigenvalues --- 0.01090 0.01300 0.01444 0.01531 0.01726 Eigenvalues --- 0.01853 0.01951 0.02177 0.02414 0.02705 Eigenvalues --- 0.02753 0.02972 0.03101 0.03162 0.03330 Eigenvalues --- 0.03479 0.03828 0.04483 0.04971 0.05418 Eigenvalues --- 0.05624 0.06578 0.06924 0.07808 0.08533 Eigenvalues --- 0.09263 0.09829 0.11427 0.12978 0.13363 Eigenvalues --- 0.16349 0.17584 0.18520 0.22826 0.24972 Eigenvalues --- 0.27918 0.29171 0.30725 0.31815 0.32331 Eigenvalues --- 0.33917 0.34408 0.34889 0.35202 0.35824 Eigenvalues --- 0.36925 0.41667 0.57638 0.64759 0.67065 Eigenvalues --- 0.77391 0.82245 1.212451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D102 D109 D103 1 0.45880 0.37622 -0.20456 0.20094 -0.19800 D110 A48 D98 D101 D95 1 0.19451 -0.19036 0.17892 0.16155 0.15344 RFO step: Lambda0=4.545367283D-04 Lambda=-2.47664153D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.236 Iteration 1 RMS(Cart)= 0.00941740 RMS(Int)= 0.00066324 Iteration 2 RMS(Cart)= 0.00026587 RMS(Int)= 0.00042460 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00042460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62262 0.00651 0.00000 0.00265 0.00261 2.62523 R2 2.64697 -0.00011 0.00000 0.00018 0.00020 2.64717 R3 2.08112 0.00016 0.00000 -0.00089 -0.00089 2.08023 R4 2.64065 0.00055 0.00000 0.00106 0.00099 2.64164 R5 2.07975 0.00034 0.00000 -0.00038 -0.00038 2.07936 R6 2.84973 -0.00787 0.00000 -0.01914 -0.01943 2.83030 R7 2.08220 -0.00028 0.00000 0.00059 0.00059 2.08279 R8 4.13809 -0.00129 0.00000 -0.00586 -0.00622 4.13187 R9 4.29966 0.00242 0.00000 0.01626 0.01606 4.31572 R10 2.86554 -0.00029 0.00000 0.00330 0.00344 2.86898 R11 2.12625 0.00000 0.00000 0.00039 0.00039 2.12665 R12 2.11795 -0.00027 0.00000 0.00143 0.00143 2.11939 R13 2.91836 -0.01226 0.00000 -0.02552 -0.02583 2.89253 R14 2.09604 0.00020 0.00000 0.00268 0.00268 2.09872 R15 2.11482 -0.00056 0.00000 0.00320 0.00436 2.11918 R16 2.07940 0.00037 0.00000 0.00115 0.00115 2.08055 R17 3.98016 0.00491 0.00000 0.00032 -0.00017 3.97999 R18 4.11489 0.00982 0.00000 0.03964 0.03926 4.15415 R19 4.22999 -0.00043 0.00000 0.06236 0.06371 4.29370 R20 4.31171 0.00259 0.00000 0.01954 0.02019 4.33190 R21 3.57006 0.00194 0.00000 0.03348 0.03473 3.60479 R22 4.55420 -0.00183 0.00000 0.00430 0.00450 4.55870 R23 2.66319 0.00172 0.00000 0.00170 0.00169 2.66488 R24 2.83115 0.00301 0.00000 -0.00280 -0.00365 2.82749 R25 2.05583 0.00016 0.00000 0.00069 0.00087 2.05670 R26 2.79737 0.00391 0.00000 0.00335 0.00306 2.80043 R27 2.06145 -0.00019 0.00000 0.00012 0.00021 2.06166 R28 2.66451 0.00090 0.00000 0.00283 0.00266 2.66717 R29 2.30528 0.00101 0.00000 0.00038 0.00038 2.30566 R30 2.65886 0.00287 0.00000 0.00522 0.00404 2.66290 R31 2.32049 -0.00912 0.00000 -0.00722 -0.00842 2.31207 A1 2.06641 -0.00218 0.00000 -0.00381 -0.00386 2.06256 A2 2.10014 0.00080 0.00000 0.00252 0.00251 2.10264 A3 2.09628 0.00189 0.00000 0.00359 0.00359 2.09987 A4 2.04732 -0.00128 0.00000 0.00044 0.00029 2.04761 A5 2.09981 -0.00008 0.00000 0.00064 0.00064 2.10045 A6 2.08618 0.00240 0.00000 0.00439 0.00438 2.09056 A7 2.02215 0.00168 0.00000 0.01071 0.01059 2.03274 A8 2.09078 -0.00018 0.00000 -0.00055 -0.00064 2.09014 A9 1.65747 -0.00150 0.00000 -0.00664 -0.00660 1.65087 A10 1.45198 -0.00174 0.00000 -0.00510 -0.00505 1.44693 A11 2.01525 0.00068 0.00000 0.00150 0.00146 2.01672 A12 1.81611 -0.00102 0.00000 -0.00858 -0.00860 1.80751 A13 2.30692 -0.00120 0.00000 -0.00989 -0.00990 2.29702 A14 1.76518 -0.00128 0.00000 -0.00494 -0.00491 1.76027 A15 1.48263 -0.00100 0.00000 -0.00579 -0.00579 1.47684 A16 1.94241 0.00234 0.00000 0.00652 0.00658 1.94899 A17 1.89216 0.00125 0.00000 0.00508 0.00526 1.89743 A18 1.91655 -0.00298 0.00000 -0.00457 -0.00479 1.91177 A19 1.89152 -0.00058 0.00000 -0.00017 -0.00032 1.89120 A20 1.94093 -0.00026 0.00000 -0.00402 -0.00394 1.93699 A21 1.87830 0.00025 0.00000 -0.00286 -0.00284 1.87545 A22 1.98082 -0.00009 0.00000 -0.00214 -0.00238 1.97844 A23 1.99578 0.00062 0.00000 -0.00699 -0.00705 1.98873 A24 1.87607 -0.00201 0.00000 -0.00437 -0.00418 1.87188 A25 1.99688 -0.00314 0.00000 -0.00853 -0.00875 1.98813 A26 1.66043 0.00488 0.00000 0.03033 0.03098 1.69141 A27 1.91969 0.00049 0.00000 -0.00169 -0.00225 1.91744 A28 2.00134 0.00534 0.00000 0.01795 0.01802 2.01936 A29 2.08397 -0.00138 0.00000 -0.00034 -0.00088 2.08308 A30 1.80434 -0.00310 0.00000 -0.01570 -0.01583 1.78851 A31 1.64119 -0.00380 0.00000 -0.01942 -0.01952 1.62167 A32 1.96964 0.00079 0.00000 0.00575 0.00559 1.97523 A33 1.65418 -0.00063 0.00000 0.00296 0.00295 1.65714 A34 2.15628 -0.00177 0.00000 -0.00023 -0.00021 2.15607 A35 1.88245 -0.00238 0.00000 -0.01784 -0.01777 1.86469 A36 1.55939 -0.00218 0.00000 -0.01628 -0.01619 1.54320 A37 1.79216 -0.00259 0.00000 -0.04009 -0.04093 1.75123 A38 2.52270 0.00047 0.00000 -0.02490 -0.02686 2.49584 A39 2.51059 -0.00189 0.00000 -0.05139 -0.05262 2.45797 A40 2.61266 -0.00054 0.00000 -0.02412 -0.02653 2.58613 A41 1.10025 0.00115 0.00000 -0.01042 -0.01095 1.08929 A42 1.14036 -0.00057 0.00000 -0.01275 -0.01340 1.12696 A43 0.99806 -0.00215 0.00000 -0.00204 -0.00275 0.99530 A44 0.94804 -0.00117 0.00000 -0.00035 -0.00030 0.94774 A45 1.88647 -0.00140 0.00000 -0.00193 -0.00186 1.88461 A46 1.81885 -0.00007 0.00000 -0.00321 -0.00306 1.81579 A47 1.68150 -0.00060 0.00000 0.00152 0.00165 1.68316 A48 2.18807 0.00068 0.00000 0.01353 0.01349 2.20156 A49 1.86064 -0.00015 0.00000 0.00093 0.00084 1.86148 A50 2.21129 0.00107 0.00000 -0.00115 -0.00137 2.20991 A51 2.14861 -0.00155 0.00000 -0.00640 -0.00634 2.14228 A52 1.86885 0.00020 0.00000 -0.00021 -0.00032 1.86853 A53 1.73577 -0.00001 0.00000 0.00319 0.00336 1.73913 A54 1.87244 -0.00042 0.00000 -0.00047 -0.00057 1.87187 A55 2.22700 0.00075 0.00000 -0.00022 -0.00017 2.22683 A56 2.14503 -0.00101 0.00000 -0.00383 -0.00395 2.14108 A57 1.90634 0.00068 0.00000 0.00029 0.00004 1.90638 A58 2.33956 0.00245 0.00000 0.00211 0.00222 2.34178 A59 2.03717 -0.00312 0.00000 -0.00242 -0.00230 2.03487 A60 1.65904 -0.00122 0.00000 0.00873 0.00908 1.66811 A61 1.88350 -0.00052 0.00000 -0.00224 -0.00208 1.88142 A62 1.89956 0.00037 0.00000 0.00154 0.00181 1.90137 A63 2.34186 0.00204 0.00000 -0.00478 -0.00476 2.33710 A64 2.04130 -0.00243 0.00000 0.00328 0.00299 2.04429 D1 -0.23970 0.00306 0.00000 0.01941 0.01945 -0.22025 D2 2.56639 0.00689 0.00000 0.03805 0.03805 2.60444 D3 3.11704 0.00011 0.00000 0.00697 0.00702 3.12406 D4 -0.36006 0.00394 0.00000 0.02561 0.02562 -0.33444 D5 0.80540 -0.00553 0.00000 -0.02355 -0.02367 0.78173 D6 -3.05990 0.00134 0.00000 0.01071 0.01071 -3.04919 D7 -0.97029 -0.00500 0.00000 -0.02488 -0.02471 -0.99500 D8 -1.46249 -0.00344 0.00000 -0.01904 -0.01897 -1.48146 D9 -2.55084 -0.00272 0.00000 -0.01126 -0.01140 -2.56225 D10 -0.13296 0.00414 0.00000 0.02299 0.02298 -0.10998 D11 1.95665 -0.00220 0.00000 -0.01260 -0.01244 1.94420 D12 1.46445 -0.00064 0.00000 -0.00676 -0.00670 1.45775 D13 -0.62714 0.00319 0.00000 0.00837 0.00843 -0.61871 D14 3.10952 -0.00084 0.00000 -0.01238 -0.01236 3.09715 D15 1.26203 0.00164 0.00000 -0.00229 -0.00235 1.25968 D16 1.71009 0.00134 0.00000 -0.00264 -0.00266 1.70743 D17 2.84724 -0.00013 0.00000 -0.00938 -0.00932 2.83792 D18 0.30071 -0.00415 0.00000 -0.03013 -0.03011 0.27059 D19 -1.54678 -0.00167 0.00000 -0.02004 -0.02010 -1.56688 D20 -1.09872 -0.00197 0.00000 -0.02039 -0.02041 -1.11913 D21 0.86974 -0.00245 0.00000 -0.02330 -0.02337 0.84637 D22 2.94844 -0.00098 0.00000 -0.01639 -0.01641 2.93203 D23 -1.28708 -0.00163 0.00000 -0.01945 -0.01948 -1.30657 D24 -2.84089 0.00108 0.00000 -0.00435 -0.00436 -2.84525 D25 -0.76219 0.00255 0.00000 0.00255 0.00260 -0.75958 D26 1.28548 0.00190 0.00000 -0.00051 -0.00047 1.28500 D27 -0.92341 -0.00075 0.00000 -0.01471 -0.01466 -0.93807 D28 1.15529 0.00072 0.00000 -0.00780 -0.00770 1.14759 D29 -3.08023 0.00007 0.00000 -0.01086 -0.01078 -3.09101 D30 -0.96554 -0.00067 0.00000 -0.01950 -0.01941 -0.98495 D31 1.11316 0.00080 0.00000 -0.01259 -0.01245 1.10072 D32 -3.12236 0.00015 0.00000 -0.01565 -0.01552 -3.13788 D33 -1.06379 -0.00233 0.00000 -0.00144 -0.00149 -1.06528 D34 -3.00953 -0.00194 0.00000 -0.00213 -0.00210 -3.01163 D35 0.99980 -0.00129 0.00000 0.00568 0.00558 1.00538 D36 -0.94593 -0.00089 0.00000 0.00499 0.00496 -0.94097 D37 3.09539 -0.00143 0.00000 0.00213 0.00209 3.09748 D38 1.14965 -0.00104 0.00000 0.00145 0.00148 1.15113 D39 -0.29327 -0.00107 0.00000 0.01551 0.01546 -0.27782 D40 -2.62747 0.00311 0.00000 0.03784 0.03808 -2.58939 D41 1.51918 0.00355 0.00000 0.04785 0.04858 1.56776 D42 -2.37236 -0.00364 0.00000 0.00547 0.00521 -2.36715 D43 1.57663 0.00054 0.00000 0.02781 0.02783 1.60446 D44 -0.55991 0.00098 0.00000 0.03781 0.03833 -0.52158 D45 1.84960 -0.00343 0.00000 0.01141 0.01115 1.86075 D46 -0.48460 0.00075 0.00000 0.03374 0.03378 -0.45082 D47 -2.62114 0.00119 0.00000 0.04375 0.04427 -2.57686 D48 -0.48733 0.00291 0.00000 0.00200 0.00225 -0.48508 D49 -2.95249 -0.00244 0.00000 -0.02702 -0.02690 -2.97939 D50 1.38181 0.00032 0.00000 -0.01004 -0.00994 1.37187 D51 1.49214 0.00097 0.00000 -0.00952 -0.00941 1.48273 D52 1.84635 0.00050 0.00000 -0.01962 -0.01956 1.82678 D53 -0.61882 -0.00484 0.00000 -0.04864 -0.04871 -0.66753 D54 -2.56769 -0.00208 0.00000 -0.03166 -0.03175 -2.59945 D55 -2.45737 -0.00143 0.00000 -0.03114 -0.03122 -2.48859 D56 -2.43509 0.00274 0.00000 -0.00777 -0.00813 -2.44322 D57 1.38293 -0.00260 0.00000 -0.03679 -0.03728 1.34565 D58 -0.56595 0.00015 0.00000 -0.01981 -0.02032 -0.58627 D59 -0.45563 0.00081 0.00000 -0.01929 -0.01979 -0.47541 D60 -1.49385 -0.00098 0.00000 -0.00425 -0.00412 -1.49797 D61 -0.42950 -0.00298 0.00000 -0.06938 -0.06830 -0.49780 D62 -1.60892 -0.00230 0.00000 0.00642 0.00606 -1.60286 D63 -2.58377 0.00456 0.00000 0.07956 0.07811 -2.50565 D64 0.54144 0.00034 0.00000 0.00436 0.00466 0.54609 D65 1.60578 -0.00166 0.00000 -0.06078 -0.05951 1.54626 D66 0.42637 -0.00098 0.00000 0.01503 0.01484 0.44121 D67 -0.54849 0.00588 0.00000 0.08817 0.08689 -0.46159 D68 2.60637 -0.00073 0.00000 0.00843 0.00877 2.61514 D69 -2.61247 -0.00273 0.00000 -0.05670 -0.05540 -2.66787 D70 2.49130 -0.00205 0.00000 0.01910 0.01895 2.51026 D71 1.51645 0.00481 0.00000 0.09224 0.09101 1.60746 D72 2.37295 0.00475 0.00000 0.02179 0.02177 2.39472 D73 0.89372 0.00494 0.00000 0.01851 0.01835 0.91207 D74 2.86827 0.00416 0.00000 0.01727 0.01712 2.88539 D75 0.33495 0.00000 0.00000 0.00539 0.00538 0.34033 D76 -1.14428 0.00019 0.00000 0.00211 0.00196 -1.14232 D77 0.83027 -0.00059 0.00000 0.00087 0.00073 0.83100 D78 -1.68739 -0.00001 0.00000 0.00245 0.00260 -1.68479 D79 3.11656 0.00018 0.00000 -0.00083 -0.00082 3.11574 D80 -1.19207 -0.00060 0.00000 -0.00207 -0.00205 -1.19412 D81 -0.48177 0.00233 0.00000 0.00212 0.00219 -0.47958 D82 1.39870 0.00117 0.00000 -0.00132 -0.00127 1.39743 D83 -1.12697 -0.00064 0.00000 -0.01764 -0.01785 -1.14482 D84 -3.01787 0.00070 0.00000 0.00497 0.00494 -3.01294 D85 -1.13741 -0.00047 0.00000 0.00154 0.00148 -1.13593 D86 2.62011 -0.00227 0.00000 -0.01478 -0.01510 2.60501 D87 2.14510 0.00329 0.00000 0.00020 0.00050 2.14561 D88 -2.25762 0.00213 0.00000 -0.00324 -0.00295 -2.26057 D89 1.49990 0.00032 0.00000 -0.01956 -0.01953 1.48037 D90 -0.16289 0.00376 0.00000 0.07053 0.07001 -0.09289 D91 1.11413 0.00008 0.00000 -0.00157 -0.00126 1.11287 D92 2.45384 -0.00046 0.00000 -0.01105 -0.01103 2.44281 D93 0.06587 -0.00087 0.00000 -0.00585 -0.00583 0.06004 D94 1.91578 -0.00096 0.00000 -0.00255 -0.00241 1.91337 D95 -1.51812 -0.00367 0.00000 -0.01986 -0.01985 -1.53798 D96 -0.88488 0.00043 0.00000 -0.00616 -0.00622 -0.89110 D97 0.96503 0.00034 0.00000 -0.00285 -0.00280 0.96223 D98 -2.46887 -0.00237 0.00000 -0.02016 -0.02025 -2.48912 D99 -1.88064 -0.00009 0.00000 -0.00175 -0.00188 -1.88252 D100 -0.03073 -0.00019 0.00000 0.00156 0.00154 -0.02919 D101 2.81855 -0.00289 0.00000 -0.01575 -0.01591 2.80265 D102 1.62868 0.00206 0.00000 0.01818 0.01825 1.64692 D103 -2.80459 0.00196 0.00000 0.02148 0.02166 -2.78293 D104 0.04469 -0.00075 0.00000 0.00417 0.00422 0.04890 D105 -1.93321 0.00211 0.00000 0.00207 0.00193 -1.93128 D106 1.17319 0.00142 0.00000 0.00344 0.00375 1.17694 D107 0.05976 0.00044 0.00000 -0.00113 -0.00116 0.05860 D108 -3.11703 -0.00024 0.00000 0.00024 0.00066 -3.11637 D109 2.85006 -0.00094 0.00000 -0.01887 -0.01910 2.83096 D110 -0.32673 -0.00162 0.00000 -0.01750 -0.01728 -0.34401 D111 1.93514 -0.00003 0.00000 -0.00062 -0.00061 1.93453 D112 -1.22402 0.00014 0.00000 -0.00261 -0.00276 -1.22679 D113 -0.00776 -0.00012 0.00000 -0.00152 -0.00144 -0.00920 D114 3.11626 0.00006 0.00000 -0.00351 -0.00359 3.11267 D115 -2.87396 0.00207 0.00000 0.01408 0.01421 -2.85974 D116 0.25006 0.00225 0.00000 0.01209 0.01207 0.26213 D117 -0.92391 0.00084 0.00000 -0.00956 -0.01000 -0.93391 D118 0.04561 0.00038 0.00000 0.00066 0.00055 0.04616 D119 2.23182 0.00065 0.00000 -0.00801 -0.00833 2.22350 D120 -3.08184 0.00018 0.00000 0.00221 0.00223 -3.07962 D121 -0.06459 -0.00050 0.00000 0.00026 0.00033 -0.06425 D122 3.10532 -0.00004 0.00000 -0.00066 -0.00096 3.10436 Item Value Threshold Converged? Maximum Force 0.012256 0.000450 NO RMS Force 0.002507 0.000300 NO Maximum Displacement 0.053675 0.001800 NO RMS Displacement 0.009511 0.001200 NO Predicted change in Energy=-6.359935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091119 0.714310 -0.869987 2 6 0 1.441064 -0.547201 -0.405190 3 6 0 0.406453 -1.380172 0.030538 4 6 0 -0.741597 -0.712346 0.722766 5 6 0 -1.244194 0.489321 -0.057186 6 6 0 -0.261511 0.972988 -1.126452 7 1 0 1.865726 1.418587 -1.210226 8 1 0 2.422289 -0.978756 -0.653642 9 1 0 0.634068 -2.404495 0.367764 10 1 0 -1.585100 -1.451207 0.817886 11 1 0 -0.433900 -0.417650 1.760219 12 1 0 -1.651685 1.302235 0.580421 13 1 0 -2.037591 0.121880 -0.759391 14 1 0 -0.550950 1.934664 -1.577632 15 6 0 -0.755541 -0.527615 -2.519242 16 6 0 -0.362664 -1.769496 -1.978846 17 6 0 -1.599291 -2.508972 -1.632400 18 8 0 -2.721021 -1.713612 -1.950496 19 6 0 -2.251614 -0.523680 -2.541603 20 8 0 -3.092357 0.279093 -2.923236 21 8 0 -1.827341 -3.614494 -1.169304 22 1 0 -0.155641 0.124223 -3.151501 23 1 0 0.609360 -2.256696 -2.068553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389212 0.000000 3 C 2.380456 1.397898 0.000000 4 C 2.816213 2.462430 1.497728 0.000000 5 C 2.482933 2.899327 2.495463 1.518201 0.000000 6 C 1.400820 2.393732 2.705949 2.547634 1.530663 7 H 1.100810 2.166274 3.391463 3.882713 3.444508 8 H 2.164553 1.100350 2.166294 3.460584 3.994259 9 H 3.386425 2.167542 1.102165 2.209491 3.476007 10 H 3.834128 3.386859 2.142720 1.125373 2.155834 11 H 3.244226 2.867276 2.150451 1.121531 2.186810 12 H 3.157897 3.735899 3.425436 2.215188 1.110595 13 H 3.186225 3.560079 2.975483 2.138299 1.121420 14 H 2.164813 3.391518 3.806700 3.512099 2.209379 15 C 2.769941 3.048716 2.928900 3.247296 2.708257 16 C 3.084209 2.687719 2.186489 2.925725 3.093886 17 C 4.267215 3.820778 2.839464 3.083879 3.405459 18 O 4.647012 4.590363 3.717092 3.473757 3.258613 19 C 3.937104 4.266226 3.796684 3.601646 2.865902 20 O 4.680462 5.251212 4.870279 4.449984 3.416745 21 O 5.229297 4.546936 3.379593 3.630597 4.291640 22 H 2.666068 3.246922 3.564341 4.006637 3.300460 23 H 3.239680 2.526040 2.283779 3.464327 3.875806 6 7 8 9 10 6 C 0.000000 7 H 2.175020 0.000000 8 H 3.351960 2.523252 0.000000 9 H 3.800281 4.315436 2.504743 0.000000 10 H 3.377730 4.925156 4.295087 2.456843 0.000000 11 H 3.208810 4.181338 3.781452 2.650857 1.811490 12 H 2.225849 3.948688 4.829399 4.360016 2.764465 13 H 2.003391 4.137702 4.594900 3.845883 2.273138 14 H 1.100981 2.498329 4.264027 4.900728 4.274587 15 C 2.106119 3.517423 3.712492 3.713286 3.560563 16 C 2.873678 3.964892 3.183928 2.627409 3.068773 17 C 3.764264 5.254549 4.412781 2.999911 2.668889 18 O 3.734442 5.603295 5.354949 4.136215 3.003849 19 C 2.864119 4.743148 5.061310 4.508775 3.548340 20 O 3.423977 5.368001 6.094634 5.649653 4.388822 21 O 4.847541 6.242781 5.027164 3.144075 2.947442 22 H 2.198281 3.087045 3.755208 4.404916 4.503484 23 H 3.475173 3.977799 2.630934 2.440921 3.714296 11 12 13 14 15 11 H 0.000000 12 H 2.415146 0.000000 13 H 3.035021 1.826816 0.000000 14 H 4.085136 2.503752 2.483103 0.000000 15 C 4.292940 3.709358 2.272129 2.644107 0.000000 16 C 3.976578 4.200828 2.805308 3.730580 1.410195 17 C 4.152304 4.407337 2.806356 4.565952 2.328986 18 O 4.547510 4.079750 2.292344 4.261238 2.364988 19 C 4.671296 3.666186 1.907573 3.140852 1.496246 20 O 5.430249 3.924025 2.412359 3.318179 2.504935 21 O 4.554514 5.221745 3.764668 5.708683 3.535521 22 H 4.949349 4.189643 3.043671 2.431261 1.088359 23 H 4.373783 4.979496 3.791817 4.376622 2.248510 16 17 18 19 20 16 C 0.000000 17 C 1.481923 0.000000 18 O 2.359189 1.411404 0.000000 19 C 2.331714 2.278938 1.409144 0.000000 20 O 3.541161 3.415965 2.248330 1.223494 0.000000 21 O 2.490914 1.220100 2.241045 3.408276 4.453827 22 H 2.236996 3.365340 3.376570 2.277029 2.949643 23 H 1.090982 2.265394 3.376435 3.378209 4.567650 21 22 23 21 O 0.000000 22 H 4.549912 0.000000 23 H 2.930832 2.725212 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 -2.398054 -0.715900 -0.587770 2 6 0 -2.353827 0.671366 -0.646487 3 6 0 -1.398907 1.316865 0.144447 4 6 0 -1.108234 0.699058 1.477494 5 6 0 -0.862027 -0.794543 1.361433 6 6 0 -1.334952 -1.385958 0.031207 7 1 0 -3.140529 -1.276179 -1.176498 8 1 0 -2.820355 1.207391 -1.486605 9 1 0 -1.300322 2.413593 0.097160 10 1 0 -0.183718 1.178605 1.903836 11 1 0 -1.953851 0.913085 2.182446 12 1 0 -1.183878 -1.374981 2.251896 13 1 0 0.236849 -0.938114 1.189851 14 1 0 -1.306050 -2.486386 0.011666 15 6 0 0.329741 -0.712296 -1.069119 16 6 0 0.297155 0.697388 -1.088581 17 6 0 1.411360 1.174528 -0.235948 18 8 0 2.096746 0.062500 0.298562 19 6 0 1.503382 -1.102535 -0.227081 20 8 0 1.996345 -2.174497 0.096685 21 8 0 1.840589 2.276488 0.064203 22 1 0 -0.118994 -1.382189 -1.800150 23 1 0 -0.212417 1.341413 -1.806779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2375159 0.8630794 0.6596288 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2471740708 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.217350493331E-01 A.U. after 14 cycles Convg = 0.7062D-08 -V/T = 0.9999 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 0.003783985 0.003863434 -0.017117541 2 6 -0.004378740 -0.009889991 -0.009486597 3 6 0.003716772 0.006015621 0.017540716 4 6 -0.004800391 -0.001951140 -0.007277603 5 6 0.009561081 -0.008312996 -0.031862019 6 6 -0.003681625 0.012223136 0.052237659 7 1 0.000226334 -0.001352998 -0.002548724 8 1 0.003841263 0.003536545 0.008052034 9 1 -0.002656059 -0.002109571 -0.004954166 10 1 -0.000253176 0.000387352 0.002141095 11 1 0.001619148 0.000130301 -0.000537804 12 1 0.005371617 0.001620917 0.001673167 13 1 -0.021462839 0.005348918 0.023883568 14 1 -0.001444895 -0.003627530 -0.007886895 15 6 0.009578787 0.002137652 -0.001077602 16 6 0.004686565 0.006927969 0.011737183 17 6 0.000754261 -0.002647985 -0.001621769 18 8 -0.000625806 -0.001871036 -0.004437366 19 6 -0.000962504 0.004363999 -0.008136375 20 8 0.003023523 -0.007255730 0.000026003 21 8 -0.002032423 0.000474270 0.001098794 22 1 -0.001442356 -0.003925685 -0.012439006 23 1 -0.002422523 -0.004085454 -0.009006750 ------------------------------------------------------------------- Cartesian Forces: Max 0.052237659 RMS 0.010156931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008317870 RMS 0.001978227 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 12 13 14 Eigenvalues --- -0.05249 -0.00717 0.00313 0.00474 0.00664 Eigenvalues --- 0.00763 0.00782 0.00810 0.00866 0.00984 Eigenvalues --- 0.01130 0.01385 0.01493 0.01517 0.01748 Eigenvalues --- 0.01845 0.01945 0.02154 0.02396 0.02703 Eigenvalues --- 0.02741 0.02969 0.03130 0.03160 0.03331 Eigenvalues --- 0.03481 0.03818 0.04468 0.05001 0.05378 Eigenvalues --- 0.05673 0.06556 0.06910 0.07804 0.08523 Eigenvalues --- 0.09270 0.09784 0.11395 0.13011 0.13352 Eigenvalues --- 0.16449 0.17577 0.18453 0.22757 0.24929 Eigenvalues --- 0.27882 0.29081 0.30649 0.31763 0.32329 Eigenvalues --- 0.33909 0.34407 0.34889 0.35201 0.35821 Eigenvalues --- 0.36921 0.41623 0.57578 0.64685 0.67047 Eigenvalues --- 0.77360 0.81991 1.212431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D102 D109 D103 1 0.45388 0.37186 -0.20502 0.20293 -0.19938 D110 A48 D98 D101 D95 1 0.19551 -0.18993 0.18141 0.16291 0.15538 RFO step: Lambda0=1.958322767D-05 Lambda=-1.93968067D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.294 Iteration 1 RMS(Cart)= 0.00965399 RMS(Int)= 0.00062381 Iteration 2 RMS(Cart)= 0.00026693 RMS(Int)= 0.00047168 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00047168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62523 0.00503 0.00000 0.00366 0.00363 2.62886 R2 2.64717 0.00041 0.00000 -0.00547 -0.00547 2.64170 R3 2.08023 0.00008 0.00000 -0.00037 -0.00037 2.07986 R4 2.64164 0.00078 0.00000 -0.00431 -0.00436 2.63729 R5 2.07936 0.00022 0.00000 0.00008 0.00008 2.07944 R6 2.83030 -0.00209 0.00000 0.01492 0.01487 2.84517 R7 2.08279 -0.00010 0.00000 -0.00088 -0.00088 2.08191 R8 4.13187 -0.00150 0.00000 0.00582 0.00560 4.13746 R9 4.31572 0.00202 0.00000 0.03128 0.03121 4.34692 R10 2.86898 -0.00060 0.00000 -0.00197 -0.00179 2.86719 R11 2.12665 0.00012 0.00000 -0.00125 -0.00125 2.12539 R12 2.11939 -0.00002 0.00000 0.00099 0.00099 2.12038 R13 2.89253 -0.00808 0.00000 -0.00804 -0.00839 2.88414 R14 2.09872 0.00018 0.00000 0.00326 0.00326 2.10198 R15 2.11918 -0.00032 0.00000 0.00447 0.00545 2.12463 R16 2.08055 0.00044 0.00000 0.00057 0.00057 2.08112 R17 3.97999 0.00388 0.00000 0.03310 0.03256 4.01255 R18 4.15415 0.00832 0.00000 0.05354 0.05315 4.20730 R19 4.29370 0.00166 0.00000 0.08185 0.08300 4.37670 R20 4.33190 0.00206 0.00000 0.03347 0.03436 4.36626 R21 3.60479 0.00196 0.00000 0.04902 0.05005 3.65484 R22 4.55870 0.00037 0.00000 0.01881 0.01870 4.57740 R23 2.66488 0.00126 0.00000 -0.00108 -0.00127 2.66361 R24 2.82749 0.00226 0.00000 -0.00122 -0.00175 2.82575 R25 2.05670 0.00038 0.00000 0.00067 0.00077 2.05747 R26 2.80043 0.00257 0.00000 -0.00165 -0.00210 2.79832 R27 2.06166 -0.00004 0.00000 0.00008 0.00010 2.06176 R28 2.66717 -0.00006 0.00000 -0.00614 -0.00633 2.66084 R29 2.30566 0.00037 0.00000 0.00010 0.00010 2.30576 R30 2.66290 0.00185 0.00000 -0.00138 -0.00335 2.65954 R31 2.31207 -0.00314 0.00000 0.00465 0.00478 2.31685 A1 2.06256 -0.00156 0.00000 -0.00015 -0.00025 2.06230 A2 2.10264 0.00054 0.00000 -0.00024 -0.00021 2.10243 A3 2.09987 0.00141 0.00000 0.00203 0.00206 2.10193 A4 2.04761 -0.00092 0.00000 0.00466 0.00446 2.05207 A5 2.10045 -0.00013 0.00000 -0.00339 -0.00339 2.09706 A6 2.09056 0.00189 0.00000 0.00436 0.00437 2.09493 A7 2.03274 0.00132 0.00000 0.00746 0.00725 2.03999 A8 2.09014 -0.00006 0.00000 0.00557 0.00548 2.09562 A9 1.65087 -0.00131 0.00000 -0.01190 -0.01186 1.63901 A10 1.44693 -0.00140 0.00000 -0.00967 -0.00958 1.43734 A11 2.01672 0.00059 0.00000 0.00072 0.00067 2.01738 A12 1.80751 -0.00101 0.00000 -0.00547 -0.00543 1.80208 A13 2.29702 -0.00113 0.00000 -0.00828 -0.00826 2.28876 A14 1.76027 -0.00100 0.00000 -0.00700 -0.00696 1.75331 A15 1.47684 -0.00086 0.00000 -0.00443 -0.00443 1.47240 A16 1.94899 0.00135 0.00000 0.00159 0.00169 1.95068 A17 1.89743 0.00130 0.00000 0.00475 0.00487 1.90230 A18 1.91177 -0.00226 0.00000 -0.00974 -0.00995 1.90182 A19 1.89120 -0.00031 0.00000 0.00505 0.00492 1.89613 A20 1.93699 -0.00010 0.00000 -0.00117 -0.00115 1.93585 A21 1.87545 0.00004 0.00000 -0.00021 -0.00018 1.87528 A22 1.97844 0.00003 0.00000 0.00008 -0.00025 1.97819 A23 1.98873 0.00010 0.00000 -0.00577 -0.00581 1.98293 A24 1.87188 -0.00139 0.00000 0.00541 0.00531 1.87720 A25 1.98813 -0.00253 0.00000 -0.01840 -0.01867 1.96946 A26 1.69141 0.00412 0.00000 0.03271 0.03318 1.72459 A27 1.91744 0.00032 0.00000 -0.00694 -0.00709 1.91034 A28 2.01936 0.00473 0.00000 0.02134 0.02135 2.04071 A29 2.08308 -0.00119 0.00000 0.00192 0.00119 2.08427 A30 1.78851 -0.00305 0.00000 -0.02266 -0.02266 1.76585 A31 1.62167 -0.00361 0.00000 -0.02097 -0.02102 1.60065 A32 1.97523 0.00052 0.00000 0.00676 0.00631 1.98154 A33 1.65714 -0.00055 0.00000 -0.00410 -0.00403 1.65311 A34 2.15607 -0.00147 0.00000 -0.01079 -0.01064 2.14544 A35 1.86469 -0.00199 0.00000 -0.01621 -0.01613 1.84855 A36 1.54320 -0.00185 0.00000 -0.01548 -0.01544 1.52776 A37 1.75123 -0.00255 0.00000 -0.03670 -0.03733 1.71390 A38 2.49584 -0.00050 0.00000 -0.03937 -0.04077 2.45507 A39 2.45797 -0.00230 0.00000 -0.04960 -0.05058 2.40738 A40 2.58613 -0.00058 0.00000 -0.00756 -0.00995 2.57618 A41 1.08929 0.00051 0.00000 -0.01764 -0.01817 1.07112 A42 1.12696 0.00009 0.00000 -0.00920 -0.00939 1.11757 A43 0.99530 -0.00134 0.00000 -0.00938 -0.00992 0.98539 A44 0.94774 -0.00073 0.00000 -0.00183 -0.00179 0.94595 A45 1.88461 -0.00090 0.00000 -0.00447 -0.00437 1.88024 A46 1.81579 -0.00011 0.00000 -0.00089 -0.00089 1.81490 A47 1.68316 -0.00022 0.00000 0.00504 0.00523 1.68838 A48 2.20156 0.00082 0.00000 0.00201 0.00186 2.20343 A49 1.86148 -0.00025 0.00000 -0.00045 -0.00051 1.86097 A50 2.20991 0.00066 0.00000 0.00210 0.00201 2.21193 A51 2.14228 -0.00108 0.00000 -0.00506 -0.00500 2.13728 A52 1.86853 0.00023 0.00000 0.00303 0.00291 1.87144 A53 1.73913 0.00011 0.00000 -0.00264 -0.00244 1.73669 A54 1.87187 -0.00046 0.00000 0.00083 0.00067 1.87254 A55 2.22683 0.00056 0.00000 0.00013 0.00016 2.22699 A56 2.14108 -0.00081 0.00000 -0.00599 -0.00605 2.13503 A57 1.90638 0.00082 0.00000 -0.00150 -0.00184 1.90455 A58 2.34178 0.00195 0.00000 0.00326 0.00342 2.34521 A59 2.03487 -0.00276 0.00000 -0.00176 -0.00159 2.03329 A60 1.66811 -0.00036 0.00000 0.01585 0.01623 1.68435 A61 1.88142 -0.00044 0.00000 0.00327 0.00372 1.88514 A62 1.90137 0.00030 0.00000 -0.00220 -0.00208 1.89930 A63 2.33710 0.00212 0.00000 0.01382 0.01397 2.35107 A64 2.04429 -0.00243 0.00000 -0.01155 -0.01182 2.03247 D1 -0.22025 0.00279 0.00000 0.02074 0.02076 -0.19949 D2 2.60444 0.00600 0.00000 0.04102 0.04098 2.64542 D3 3.12406 0.00045 0.00000 0.01141 0.01146 3.13552 D4 -0.33444 0.00366 0.00000 0.03169 0.03168 -0.30276 D5 0.78173 -0.00477 0.00000 -0.03488 -0.03504 0.74669 D6 -3.04919 0.00142 0.00000 0.01165 0.01168 -3.03752 D7 -0.99500 -0.00404 0.00000 -0.02492 -0.02468 -1.01968 D8 -1.48146 -0.00279 0.00000 -0.01782 -0.01784 -1.49930 D9 -2.56225 -0.00254 0.00000 -0.02584 -0.02602 -2.58826 D10 -0.10998 0.00365 0.00000 0.02069 0.02070 -0.08928 D11 1.94420 -0.00181 0.00000 -0.01588 -0.01566 1.92855 D12 1.45775 -0.00056 0.00000 -0.00878 -0.00882 1.44893 D13 -0.61871 0.00266 0.00000 0.01150 0.01157 -0.60714 D14 3.09715 -0.00089 0.00000 -0.01368 -0.01369 3.08347 D15 1.25968 0.00111 0.00000 0.00054 0.00054 1.26022 D16 1.70743 0.00095 0.00000 -0.00134 -0.00130 1.70613 D17 2.83792 -0.00016 0.00000 -0.00719 -0.00716 2.83076 D18 0.27059 -0.00371 0.00000 -0.03237 -0.03242 0.23818 D19 -1.56688 -0.00171 0.00000 -0.01816 -0.01819 -1.58507 D20 -1.11913 -0.00186 0.00000 -0.02003 -0.02003 -1.13915 D21 0.84637 -0.00219 0.00000 -0.01994 -0.01995 0.82642 D22 2.93203 -0.00090 0.00000 -0.00962 -0.00959 2.92244 D23 -1.30657 -0.00138 0.00000 -0.01264 -0.01263 -1.31920 D24 -2.84525 0.00098 0.00000 0.00566 0.00565 -2.83960 D25 -0.75958 0.00227 0.00000 0.01597 0.01600 -0.74358 D26 1.28500 0.00179 0.00000 0.01296 0.01296 1.29796 D27 -0.93807 -0.00056 0.00000 -0.00557 -0.00551 -0.94359 D28 1.14759 0.00073 0.00000 0.00475 0.00484 1.15243 D29 -3.09101 0.00025 0.00000 0.00173 0.00180 -3.08921 D30 -0.98495 -0.00059 0.00000 -0.00672 -0.00667 -0.99162 D31 1.10072 0.00070 0.00000 0.00360 0.00369 1.10440 D32 -3.13788 0.00022 0.00000 0.00059 0.00065 -3.13724 D33 -1.06528 -0.00166 0.00000 -0.00385 -0.00388 -1.06916 D34 -3.01163 -0.00127 0.00000 -0.00463 -0.00452 -3.01615 D35 1.00538 -0.00091 0.00000 -0.00101 -0.00114 1.00424 D36 -0.94097 -0.00053 0.00000 -0.00179 -0.00178 -0.94275 D37 3.09748 -0.00103 0.00000 -0.00490 -0.00499 3.09249 D38 1.15113 -0.00064 0.00000 -0.00568 -0.00564 1.14550 D39 -0.27782 -0.00092 0.00000 0.00020 0.00016 -0.27765 D40 -2.58939 0.00268 0.00000 0.03299 0.03325 -2.55613 D41 1.56776 0.00320 0.00000 0.04162 0.04217 1.60993 D42 -2.36715 -0.00314 0.00000 -0.00991 -0.01014 -2.37729 D43 1.60446 0.00046 0.00000 0.02288 0.02295 1.62742 D44 -0.52158 0.00098 0.00000 0.03151 0.03187 -0.48971 D45 1.86075 -0.00294 0.00000 -0.01205 -0.01226 1.84849 D46 -0.45082 0.00066 0.00000 0.02074 0.02083 -0.42999 D47 -2.57686 0.00118 0.00000 0.02937 0.02975 -2.54711 D48 -0.48508 0.00300 0.00000 0.02352 0.02377 -0.46132 D49 -2.97939 -0.00200 0.00000 -0.01779 -0.01778 -2.99718 D50 1.37187 0.00036 0.00000 0.00061 0.00065 1.37252 D51 1.48273 0.00098 0.00000 0.00428 0.00440 1.48713 D52 1.82678 0.00068 0.00000 -0.00314 -0.00291 1.82387 D53 -0.66753 -0.00432 0.00000 -0.04445 -0.04446 -0.71199 D54 -2.59945 -0.00197 0.00000 -0.02605 -0.02603 -2.62548 D55 -2.48859 -0.00134 0.00000 -0.02238 -0.02227 -2.51087 D56 -2.44322 0.00244 0.00000 0.00049 0.00032 -2.44290 D57 1.34565 -0.00256 0.00000 -0.04081 -0.04123 1.30442 D58 -0.58627 -0.00021 0.00000 -0.02241 -0.02280 -0.60906 D59 -0.47541 0.00041 0.00000 -0.01874 -0.01904 -0.49446 D60 -1.49797 -0.00103 0.00000 -0.00500 -0.00525 -1.50322 D61 -0.49780 -0.00352 0.00000 -0.06496 -0.06308 -0.56088 D62 -1.60286 -0.00144 0.00000 0.01769 0.01589 -1.58696 D63 -2.50565 0.00288 0.00000 0.07359 0.07343 -2.43223 D64 0.54609 0.00029 0.00000 0.01012 0.01030 0.55639 D65 1.54626 -0.00220 0.00000 -0.04983 -0.04753 1.49873 D66 0.44121 -0.00012 0.00000 0.03282 0.03144 0.47264 D67 -0.46159 0.00420 0.00000 0.08872 0.08897 -0.37262 D68 2.61514 -0.00045 0.00000 0.00291 0.00288 2.61802 D69 -2.66787 -0.00294 0.00000 -0.05705 -0.05495 -2.72282 D70 2.51026 -0.00086 0.00000 0.02560 0.02402 2.53428 D71 1.60746 0.00346 0.00000 0.08150 0.08156 1.68901 D72 2.39472 0.00406 0.00000 0.02127 0.02127 2.41599 D73 0.91207 0.00396 0.00000 0.01212 0.01194 0.92401 D74 2.88539 0.00325 0.00000 0.00937 0.00918 2.89457 D75 0.34033 -0.00007 0.00000 0.00501 0.00486 0.34519 D76 -1.14232 -0.00017 0.00000 -0.00414 -0.00447 -1.14679 D77 0.83100 -0.00088 0.00000 -0.00689 -0.00723 0.82377 D78 -1.68479 0.00006 0.00000 0.00326 0.00343 -1.68136 D79 3.11574 -0.00004 0.00000 -0.00589 -0.00590 3.10985 D80 -1.19412 -0.00075 0.00000 -0.00863 -0.00866 -1.20278 D81 -0.47958 0.00169 0.00000 -0.00151 -0.00125 -0.48083 D82 1.39743 0.00082 0.00000 -0.01046 -0.01023 1.38720 D83 -1.14482 -0.00107 0.00000 -0.02409 -0.02399 -1.16881 D84 -3.01294 0.00086 0.00000 0.01449 0.01437 -2.99857 D85 -1.13593 -0.00001 0.00000 0.00554 0.00539 -1.13054 D86 2.60501 -0.00190 0.00000 -0.00809 -0.00837 2.59664 D87 2.14561 0.00259 0.00000 0.01726 0.01751 2.16312 D88 -2.26057 0.00172 0.00000 0.00831 0.00854 -2.25203 D89 1.48037 -0.00017 0.00000 -0.00532 -0.00523 1.47514 D90 -0.09289 0.00343 0.00000 0.05750 0.05605 -0.03684 D91 1.11287 -0.00024 0.00000 -0.00156 -0.00110 1.11177 D92 2.44281 0.00010 0.00000 0.00000 0.00085 2.44365 D93 0.06004 -0.00083 0.00000 -0.00101 -0.00095 0.05909 D94 1.91337 -0.00080 0.00000 -0.00239 -0.00222 1.91114 D95 -1.53798 -0.00344 0.00000 -0.02089 -0.02090 -1.55887 D96 -0.89110 -0.00007 0.00000 -0.00110 -0.00109 -0.89219 D97 0.96223 -0.00004 0.00000 -0.00248 -0.00236 0.95987 D98 -2.48912 -0.00268 0.00000 -0.02098 -0.02103 -2.51015 D99 -1.88252 -0.00018 0.00000 0.00221 0.00225 -1.88027 D100 -0.02919 -0.00015 0.00000 0.00083 0.00098 -0.02822 D101 2.80265 -0.00279 0.00000 -0.01767 -0.01770 2.78495 D102 1.64692 0.00192 0.00000 0.01259 0.01271 1.65964 D103 -2.78293 0.00194 0.00000 0.01121 0.01144 -2.77149 D104 0.04890 -0.00070 0.00000 -0.00729 -0.00723 0.04167 D105 -1.93128 0.00157 0.00000 0.00548 0.00516 -1.92611 D106 1.17694 0.00106 0.00000 0.00807 0.00806 1.18500 D107 0.05860 0.00041 0.00000 -0.00010 -0.00033 0.05827 D108 -3.11637 -0.00010 0.00000 0.00249 0.00257 -3.11380 D109 2.83096 -0.00112 0.00000 -0.00806 -0.00837 2.82259 D110 -0.34401 -0.00162 0.00000 -0.00547 -0.00547 -0.34949 D111 1.93453 0.00001 0.00000 0.00107 0.00099 1.93551 D112 -1.22679 0.00014 0.00000 0.00119 0.00100 -1.22579 D113 -0.00920 -0.00015 0.00000 -0.00143 -0.00141 -0.01061 D114 3.11267 -0.00002 0.00000 -0.00131 -0.00140 3.11127 D115 -2.85974 0.00203 0.00000 0.01470 0.01480 -2.84495 D116 0.26213 0.00217 0.00000 0.01482 0.01481 0.27694 D117 -0.93391 0.00039 0.00000 -0.01228 -0.01265 -0.94656 D118 0.04616 0.00040 0.00000 0.00149 0.00134 0.04750 D119 2.22350 0.00023 0.00000 -0.01244 -0.01273 2.21077 D120 -3.07962 0.00024 0.00000 0.00133 0.00127 -3.07835 D121 -0.06425 -0.00049 0.00000 -0.00095 -0.00072 -0.06498 D122 3.10436 -0.00017 0.00000 -0.00356 -0.00354 3.10081 Item Value Threshold Converged? Maximum Force 0.008318 0.000450 NO RMS Force 0.001978 0.000300 NO Maximum Displacement 0.060492 0.001800 NO RMS Displacement 0.009717 0.001200 NO Predicted change in Energy=-6.018827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092594 0.710518 -0.880088 2 6 0 1.438901 -0.551743 -0.408899 3 6 0 0.408004 -1.380248 0.036641 4 6 0 -0.753493 -0.712410 0.723477 5 6 0 -1.249472 0.492622 -0.053670 6 6 0 -0.259780 0.981695 -1.107556 7 1 0 1.868193 1.404757 -1.237622 8 1 0 2.425272 -0.978486 -0.645167 9 1 0 0.629182 -2.407787 0.366770 10 1 0 -1.596512 -1.450854 0.818301 11 1 0 -0.444135 -0.419918 1.761626 12 1 0 -1.632372 1.312884 0.592717 13 1 0 -2.069601 0.140962 -0.737619 14 1 0 -0.549148 1.937024 -1.572782 15 6 0 -0.749871 -0.525874 -2.520238 16 6 0 -0.355121 -1.766001 -1.978932 17 6 0 -1.589091 -2.508930 -1.635169 18 8 0 -2.708509 -1.716590 -1.954103 19 6 0 -2.244995 -0.526100 -2.544510 20 8 0 -3.101516 0.264006 -2.925618 21 8 0 -1.818601 -3.614861 -1.173632 22 1 0 -0.155207 0.124460 -3.159651 23 1 0 0.613359 -2.258219 -2.079568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391133 0.000000 3 C 2.383350 1.395591 0.000000 4 C 2.829166 2.472788 1.505598 0.000000 5 C 2.493134 2.905896 2.502604 1.517252 0.000000 6 C 1.397925 2.392713 2.708117 2.542917 1.526224 7 H 1.100614 2.167710 3.392956 3.898915 3.457393 8 H 2.164244 1.100390 2.166944 3.471099 4.002220 9 H 3.390167 2.168457 1.101699 2.216604 3.481161 10 H 3.845432 3.395313 2.152687 1.124710 2.158210 11 H 3.258539 2.876523 2.150337 1.122055 2.185543 12 H 3.155541 3.729985 3.424225 2.211638 1.112321 13 H 3.216236 3.591307 3.008669 2.143639 1.124306 14 H 2.163206 3.391301 3.809288 3.511988 2.210079 15 C 2.759245 3.041240 2.933983 3.249076 2.714939 16 C 3.071886 2.675432 2.189451 2.927758 3.099658 17 C 4.257514 3.808287 2.838531 3.080409 3.409662 18 O 4.636027 4.576628 3.713332 3.464087 3.258996 19 C 3.929253 4.258237 3.798725 3.597086 2.869346 20 O 4.687657 5.254970 4.878040 4.447752 3.424971 21 O 5.222081 4.536389 3.378760 3.627354 4.295305 22 H 2.663997 3.250395 3.577378 4.017086 3.313620 23 H 3.237564 2.526799 2.300292 3.480643 3.891212 6 7 8 9 10 6 C 0.000000 7 H 2.173515 0.000000 8 H 3.356429 2.518171 0.000000 9 H 3.801642 4.317952 2.508556 0.000000 10 H 3.378324 4.938169 4.305765 2.464409 0.000000 11 H 3.198549 4.203783 3.786574 2.655043 1.811260 12 H 2.210118 3.951270 4.821535 4.359939 2.773162 13 H 2.029566 4.165742 4.633098 3.872884 2.275650 14 H 1.101282 2.497835 4.267065 4.901806 4.276911 15 C 2.123351 3.496669 3.715142 3.711899 3.566263 16 C 2.884133 3.942889 3.182718 2.623558 3.076505 17 C 3.772254 5.237155 4.408795 2.989770 2.671909 18 O 3.740809 5.585906 5.349188 4.123637 2.998896 19 C 2.877388 4.728053 5.061971 4.503020 3.547421 20 O 3.449042 5.371094 6.106524 5.647690 4.384372 21 O 4.854134 6.228411 5.023963 3.133928 2.949584 22 H 2.226405 3.070424 3.768022 4.411710 4.514762 23 H 3.493455 3.962433 2.641638 2.450957 3.732695 11 12 13 14 15 11 H 0.000000 12 H 2.404342 0.000000 13 H 3.033637 1.826024 0.000000 14 H 4.084664 2.500462 2.497020 0.000000 15 C 4.294072 3.721603 2.316050 2.646474 0.000000 16 C 3.976385 4.210022 2.849002 3.730281 1.409523 17 C 4.148869 4.423982 2.838735 4.566385 2.328121 18 O 4.540417 4.101472 2.310527 4.261119 2.361054 19 C 4.668745 3.687732 1.934060 3.144381 1.495322 20 O 5.431361 3.954392 2.422257 3.338223 2.513659 21 O 4.551105 5.238067 3.789369 5.709138 3.535163 22 H 4.959717 4.204121 3.087299 2.441051 1.088765 23 H 4.387758 4.993716 3.841247 4.382730 2.248023 16 17 18 19 20 16 C 0.000000 17 C 1.480809 0.000000 18 O 2.354038 1.408055 0.000000 19 C 2.329991 2.277877 1.407370 0.000000 20 O 3.543985 3.412017 2.240772 1.226026 0.000000 21 O 2.491699 1.220154 2.237075 3.406107 4.445328 22 H 2.237835 3.363749 3.370781 2.273509 2.958882 23 H 1.091036 2.260781 3.368072 3.374403 4.569215 21 22 23 21 O 0.000000 22 H 4.549030 0.000000 23 H 2.928418 2.726616 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 -2.391126 -0.714719 -0.603078 2 6 0 -2.346321 0.674903 -0.649932 3 6 0 -1.402166 1.318220 0.151559 4 6 0 -1.101284 0.690334 1.486496 5 6 0 -0.863040 -0.803153 1.364878 6 6 0 -1.348370 -1.387102 0.040938 7 1 0 -3.121034 -1.270250 -1.211330 8 1 0 -2.822793 1.215558 -1.481513 9 1 0 -1.293588 2.413594 0.105653 10 1 0 -0.177922 1.167869 1.915838 11 1 0 -1.948924 0.904797 2.189716 12 1 0 -1.213076 -1.383459 2.246908 13 1 0 0.241754 -0.960264 1.227721 14 1 0 -1.310494 -2.487156 0.005330 15 6 0 0.327770 -0.710454 -1.073210 16 6 0 0.292900 0.698560 -1.087985 17 6 0 1.406170 1.175282 -0.235834 18 8 0 2.090138 0.064251 0.293709 19 6 0 1.501583 -1.100594 -0.233007 20 8 0 2.011057 -2.166321 0.095325 21 8 0 1.837076 2.275520 0.068425 22 1 0 -0.111630 -1.380486 -1.810362 23 1 0 -0.205157 1.344524 -1.812575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2357183 0.8622039 0.6604931 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1007115278 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.274692897950E-01 A.U. after 14 cycles Convg = 0.8010D-08 -V/T = 0.9998 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 0.001228598 0.004010873 -0.014376719 2 6 -0.004008402 -0.009762963 -0.007176110 3 6 -0.000568906 0.008614675 0.018960415 4 6 0.001236684 -0.004369361 -0.008921285 5 6 0.008953638 -0.006863710 -0.029905406 6 6 -0.003283190 0.011618693 0.046557436 7 1 0.000116688 -0.001346588 -0.002483634 8 1 0.003175525 0.002941042 0.007038871 9 1 -0.002507082 -0.001706935 -0.004317877 10 1 0.000153973 0.000190464 0.001538258 11 1 0.001280210 0.000082365 -0.000685854 12 1 0.004587122 0.000938889 0.001713517 13 1 -0.017147819 0.005984222 0.022172683 14 1 -0.001495714 -0.003464329 -0.006825680 15 6 0.007928479 -0.000223143 -0.002398292 16 6 0.004903974 0.007481846 0.007852044 17 6 0.000979500 -0.003850361 -0.000372022 18 8 -0.003950261 -0.002528912 -0.003691783 19 6 -0.004915168 0.008102307 -0.009010234 20 8 0.008047394 -0.009132409 0.001267602 21 8 -0.001500525 -0.000067618 0.001240314 22 1 -0.001251059 -0.003355802 -0.010348546 23 1 -0.001963657 -0.003293246 -0.007827697 ------------------------------------------------------------------- Cartesian Forces: Max 0.046557436 RMS 0.009367355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009103698 RMS 0.001929929 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 Eigenvalues --- -0.05271 -0.00118 0.00197 0.00373 0.00635 Eigenvalues --- 0.00692 0.00762 0.00817 0.00956 0.01003 Eigenvalues --- 0.01080 0.01266 0.01441 0.01533 0.01716 Eigenvalues --- 0.01853 0.01935 0.02146 0.02418 0.02685 Eigenvalues --- 0.02726 0.02963 0.03148 0.03162 0.03324 Eigenvalues --- 0.03478 0.03814 0.04441 0.04997 0.05400 Eigenvalues --- 0.05615 0.06508 0.06888 0.07770 0.08483 Eigenvalues --- 0.09246 0.09730 0.11366 0.13059 0.13298 Eigenvalues --- 0.16526 0.17505 0.18428 0.22671 0.24886 Eigenvalues --- 0.27859 0.29029 0.30557 0.31704 0.32326 Eigenvalues --- 0.33902 0.34406 0.34889 0.35199 0.35817 Eigenvalues --- 0.36917 0.41584 0.57517 0.64597 0.67052 Eigenvalues --- 0.77329 0.81514 1.212421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D102 D109 D103 1 0.46099 0.37550 -0.19734 0.19689 -0.19220 D110 A48 D98 D101 D95 1 0.19159 -0.18664 0.17116 0.15552 0.14602 RFO step: Lambda0=7.102035005D-04 Lambda=-2.03727459D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.247 Iteration 1 RMS(Cart)= 0.01257644 RMS(Int)= 0.00067767 Iteration 2 RMS(Cart)= 0.00034243 RMS(Int)= 0.00050593 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00050593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62886 0.00478 0.00000 0.00238 0.00239 2.63125 R2 2.64170 -0.00100 0.00000 0.00220 0.00224 2.64393 R3 2.07986 0.00004 0.00000 -0.00085 -0.00085 2.07901 R4 2.63729 -0.00071 0.00000 0.00236 0.00233 2.63962 R5 2.07944 0.00019 0.00000 -0.00060 -0.00060 2.07883 R6 2.84517 -0.00749 0.00000 -0.02322 -0.02362 2.82155 R7 2.08191 -0.00021 0.00000 0.00048 0.00048 2.08239 R8 4.13746 -0.00037 0.00000 -0.01360 -0.01397 4.12350 R9 4.34692 0.00257 0.00000 0.02339 0.02319 4.37011 R10 2.86719 0.00011 0.00000 0.00250 0.00252 2.86971 R11 2.12539 -0.00011 0.00000 -0.00001 -0.00001 2.12538 R12 2.12038 -0.00026 0.00000 0.00137 0.00137 2.12175 R13 2.88414 -0.00910 0.00000 -0.02960 -0.02971 2.85443 R14 2.10198 0.00011 0.00000 0.00275 0.00275 2.10473 R15 2.12463 -0.00092 0.00000 0.00011 0.00101 2.12564 R16 2.08112 0.00027 0.00000 0.00103 0.00103 2.08215 R17 4.01255 0.00386 0.00000 -0.00439 -0.00484 4.00771 R18 4.20730 0.00763 0.00000 0.05898 0.05876 4.26606 R19 4.37670 0.00084 0.00000 0.06030 0.06119 4.43789 R20 4.36626 0.00246 0.00000 0.00948 0.00969 4.37596 R21 3.65484 0.00222 0.00000 0.04521 0.04627 3.70112 R22 4.57740 -0.00055 0.00000 0.02919 0.02982 4.60722 R23 2.66361 0.00049 0.00000 0.00201 0.00210 2.66571 R24 2.82575 0.00248 0.00000 -0.00594 -0.00688 2.81887 R25 2.05747 0.00009 0.00000 0.00091 0.00113 2.05860 R26 2.79832 0.00383 0.00000 0.01082 0.01084 2.80916 R27 2.06176 -0.00016 0.00000 0.00086 0.00101 2.06277 R28 2.66084 0.00175 0.00000 0.01078 0.01075 2.67159 R29 2.30576 0.00081 0.00000 0.00030 0.00030 2.30606 R30 2.65954 0.00308 0.00000 0.01304 0.01311 2.67265 R31 2.31685 -0.00695 0.00000 -0.02226 -0.02473 2.29213 A1 2.06230 -0.00141 0.00000 -0.00294 -0.00303 2.05928 A2 2.10243 0.00054 0.00000 0.00261 0.00263 2.10506 A3 2.10193 0.00118 0.00000 0.00205 0.00207 2.10400 A4 2.05207 -0.00096 0.00000 -0.00155 -0.00172 2.05035 A5 2.09706 0.00009 0.00000 0.00281 0.00277 2.09983 A6 2.09493 0.00153 0.00000 0.00438 0.00438 2.09931 A7 2.03999 0.00115 0.00000 0.00690 0.00686 2.04684 A8 2.09562 -0.00015 0.00000 0.00123 0.00119 2.09681 A9 1.63901 -0.00105 0.00000 -0.00628 -0.00627 1.63274 A10 1.43734 -0.00120 0.00000 -0.00278 -0.00274 1.43461 A11 2.01738 0.00041 0.00000 0.00104 0.00097 2.01836 A12 1.80208 -0.00066 0.00000 -0.00496 -0.00503 1.79705 A13 2.28876 -0.00089 0.00000 -0.00664 -0.00675 2.28201 A14 1.75331 -0.00095 0.00000 -0.00586 -0.00580 1.74752 A15 1.47240 -0.00066 0.00000 -0.00739 -0.00734 1.46506 A16 1.95068 0.00191 0.00000 0.00719 0.00734 1.95802 A17 1.90230 0.00070 0.00000 0.00180 0.00186 1.90416 A18 1.90182 -0.00220 0.00000 -0.00340 -0.00356 1.89826 A19 1.89613 -0.00044 0.00000 0.00121 0.00108 1.89720 A20 1.93585 -0.00026 0.00000 -0.00520 -0.00518 1.93066 A21 1.87528 0.00025 0.00000 -0.00181 -0.00178 1.87350 A22 1.97819 -0.00031 0.00000 -0.00347 -0.00366 1.97452 A23 1.98293 0.00038 0.00000 -0.01028 -0.01040 1.97253 A24 1.87720 -0.00140 0.00000 -0.00784 -0.00762 1.86957 A25 1.96946 -0.00227 0.00000 -0.00334 -0.00345 1.96601 A26 1.72459 0.00401 0.00000 0.02912 0.02955 1.75413 A27 1.91034 0.00009 0.00000 0.00100 0.00044 1.91079 A28 2.04071 0.00353 0.00000 0.01868 0.01865 2.05935 A29 2.08427 -0.00103 0.00000 -0.00173 -0.00255 2.08172 A30 1.76585 -0.00232 0.00000 -0.02208 -0.02226 1.74358 A31 1.60065 -0.00273 0.00000 -0.02875 -0.02877 1.57188 A32 1.98154 0.00066 0.00000 0.00816 0.00809 1.98963 A33 1.65311 -0.00050 0.00000 0.00708 0.00710 1.66021 A34 2.14544 -0.00137 0.00000 0.00334 0.00324 2.14867 A35 1.84855 -0.00191 0.00000 -0.02273 -0.02272 1.82584 A36 1.52776 -0.00166 0.00000 -0.01766 -0.01754 1.51023 A37 1.71390 -0.00218 0.00000 -0.03418 -0.03480 1.67911 A38 2.45507 0.00037 0.00000 -0.00709 -0.00881 2.44625 A39 2.40738 -0.00181 0.00000 -0.04783 -0.04877 2.35862 A40 2.57618 -0.00185 0.00000 -0.05313 -0.05431 2.52186 A41 1.07112 0.00091 0.00000 -0.00500 -0.00523 1.06589 A42 1.11757 -0.00091 0.00000 -0.02437 -0.02509 1.09248 A43 0.98539 -0.00132 0.00000 -0.00215 -0.00286 0.98252 A44 0.94595 -0.00103 0.00000 -0.00242 -0.00242 0.94353 A45 1.88024 -0.00104 0.00000 -0.00334 -0.00342 1.87682 A46 1.81490 -0.00042 0.00000 -0.00685 -0.00679 1.80811 A47 1.68838 -0.00059 0.00000 -0.01005 -0.01001 1.67837 A48 2.20343 0.00060 0.00000 0.02910 0.02926 2.23268 A49 1.86097 0.00016 0.00000 0.00189 0.00188 1.86285 A50 2.21193 0.00067 0.00000 -0.00395 -0.00433 2.20760 A51 2.13728 -0.00124 0.00000 -0.00860 -0.00866 2.12861 A52 1.87144 0.00017 0.00000 0.00206 0.00200 1.87344 A53 1.73669 -0.00028 0.00000 0.00611 0.00615 1.74284 A54 1.87254 -0.00002 0.00000 -0.00164 -0.00169 1.87085 A55 2.22699 0.00030 0.00000 -0.00428 -0.00444 2.22255 A56 2.13503 -0.00083 0.00000 -0.00336 -0.00361 2.13142 A57 1.90455 0.00024 0.00000 0.00246 0.00238 1.90692 A58 2.34521 0.00150 0.00000 0.00030 0.00034 2.34555 A59 2.03329 -0.00174 0.00000 -0.00279 -0.00274 2.03054 A60 1.68435 -0.00124 0.00000 -0.00554 -0.00546 1.67889 A61 1.88514 -0.00077 0.00000 -0.00972 -0.00986 1.87528 A62 1.89930 0.00037 0.00000 0.00714 0.00742 1.90671 A63 2.35107 0.00064 0.00000 -0.02061 -0.02063 2.33044 A64 2.03247 -0.00102 0.00000 0.01352 0.01327 2.04575 D1 -0.19949 0.00224 0.00000 0.02483 0.02480 -0.17470 D2 2.64542 0.00491 0.00000 0.04639 0.04631 2.69173 D3 3.13552 0.00035 0.00000 0.01464 0.01465 -3.13302 D4 -0.30276 0.00302 0.00000 0.03619 0.03616 -0.26659 D5 0.74669 -0.00431 0.00000 -0.02955 -0.02977 0.71692 D6 -3.03752 0.00107 0.00000 0.01400 0.01397 -3.02354 D7 -1.01968 -0.00350 0.00000 -0.03111 -0.03088 -1.05056 D8 -1.49930 -0.00238 0.00000 -0.02249 -0.02229 -1.52159 D9 -2.58826 -0.00249 0.00000 -0.01929 -0.01956 -2.60782 D10 -0.08928 0.00288 0.00000 0.02426 0.02418 -0.06511 D11 1.92855 -0.00168 0.00000 -0.02085 -0.02067 1.90788 D12 1.44893 -0.00057 0.00000 -0.01224 -0.01209 1.43685 D13 -0.60714 0.00204 0.00000 0.00184 0.00187 -0.60527 D14 3.08347 -0.00083 0.00000 -0.01622 -0.01625 3.06721 D15 1.26022 0.00096 0.00000 -0.00574 -0.00584 1.25438 D16 1.70613 0.00066 0.00000 -0.00546 -0.00556 1.70057 D17 2.83076 -0.00037 0.00000 -0.01941 -0.01936 2.81140 D18 0.23818 -0.00325 0.00000 -0.03747 -0.03748 0.20070 D19 -1.58507 -0.00145 0.00000 -0.02699 -0.02706 -1.61213 D20 -1.13915 -0.00176 0.00000 -0.02671 -0.02679 -1.16594 D21 0.82642 -0.00167 0.00000 -0.01365 -0.01370 0.81272 D22 2.92244 -0.00056 0.00000 -0.00643 -0.00645 2.91600 D23 -1.31920 -0.00109 0.00000 -0.00949 -0.00953 -1.32873 D24 -2.83960 0.00088 0.00000 0.00355 0.00356 -2.83604 D25 -0.74358 0.00200 0.00000 0.01077 0.01082 -0.73276 D26 1.29796 0.00146 0.00000 0.00771 0.00774 1.30570 D27 -0.94359 -0.00046 0.00000 -0.00585 -0.00581 -0.94940 D28 1.15243 0.00066 0.00000 0.00137 0.00145 1.15388 D29 -3.08921 0.00012 0.00000 -0.00169 -0.00164 -3.09085 D30 -0.99162 -0.00037 0.00000 -0.01158 -0.01153 -1.00315 D31 1.10440 0.00075 0.00000 -0.00436 -0.00427 1.10013 D32 -3.13724 0.00021 0.00000 -0.00742 -0.00736 3.13859 D33 -1.06916 -0.00155 0.00000 0.00493 0.00499 -1.06417 D34 -3.01615 -0.00147 0.00000 0.00366 0.00374 -3.01241 D35 1.00424 -0.00080 0.00000 0.00921 0.00925 1.01349 D36 -0.94275 -0.00072 0.00000 0.00793 0.00800 -0.93475 D37 3.09249 -0.00094 0.00000 0.00641 0.00643 3.09892 D38 1.14550 -0.00086 0.00000 0.00514 0.00519 1.15068 D39 -0.27765 -0.00086 0.00000 0.00561 0.00557 -0.27208 D40 -2.55613 0.00234 0.00000 0.02338 0.02348 -2.53266 D41 1.60993 0.00298 0.00000 0.03417 0.03466 1.64459 D42 -2.37729 -0.00263 0.00000 -0.00192 -0.00209 -2.37938 D43 1.62742 0.00057 0.00000 0.01585 0.01581 1.64323 D44 -0.48971 0.00120 0.00000 0.02665 0.02699 -0.46272 D45 1.84849 -0.00252 0.00000 0.00259 0.00244 1.85093 D46 -0.42999 0.00068 0.00000 0.02035 0.02034 -0.40965 D47 -2.54711 0.00131 0.00000 0.03115 0.03152 -2.51559 D48 -0.46132 0.00241 0.00000 0.01068 0.01097 -0.45035 D49 -2.99718 -0.00196 0.00000 -0.02647 -0.02641 -3.02359 D50 1.37252 0.00027 0.00000 -0.00653 -0.00647 1.36605 D51 1.48713 0.00057 0.00000 -0.01117 -0.01114 1.47599 D52 1.82387 0.00055 0.00000 -0.01040 -0.01033 1.81354 D53 -0.71199 -0.00382 0.00000 -0.04756 -0.04771 -0.75970 D54 -2.62548 -0.00160 0.00000 -0.02762 -0.02777 -2.65324 D55 -2.51087 -0.00130 0.00000 -0.03225 -0.03244 -2.54330 D56 -2.44290 0.00197 0.00000 0.00524 0.00505 -2.43785 D57 1.30442 -0.00240 0.00000 -0.03191 -0.03233 1.27210 D58 -0.60906 -0.00018 0.00000 -0.01198 -0.01239 -0.62145 D59 -0.49446 0.00012 0.00000 -0.01661 -0.01706 -0.51151 D60 -1.50322 -0.00048 0.00000 -0.00830 -0.00795 -1.51117 D61 -0.56088 -0.00223 0.00000 -0.05990 -0.06000 -0.62088 D62 -1.58696 -0.00179 0.00000 -0.02196 -0.02040 -1.60736 D63 -2.43223 0.00366 0.00000 0.05383 0.05097 -2.38126 D64 0.55639 0.00047 0.00000 -0.00200 -0.00160 0.55479 D65 1.49873 -0.00128 0.00000 -0.05359 -0.05365 1.44508 D66 0.47264 -0.00084 0.00000 -0.01565 -0.01405 0.45860 D67 -0.37262 0.00461 0.00000 0.06013 0.05732 -0.31530 D68 2.61802 -0.00011 0.00000 0.00870 0.00928 2.62730 D69 -2.72282 -0.00186 0.00000 -0.04290 -0.04277 -2.76559 D70 2.53428 -0.00142 0.00000 -0.00496 -0.00317 2.53111 D71 1.68901 0.00403 0.00000 0.07083 0.06820 1.75721 D72 2.41599 0.00297 0.00000 0.01710 0.01699 2.43298 D73 0.92401 0.00335 0.00000 0.02847 0.02827 0.95228 D74 2.89457 0.00291 0.00000 0.02614 0.02596 2.92053 D75 0.34519 -0.00009 0.00000 0.00024 0.00030 0.34549 D76 -1.14679 0.00028 0.00000 0.01161 0.01158 -1.13521 D77 0.82377 -0.00015 0.00000 0.00928 0.00927 0.83305 D78 -1.68136 -0.00018 0.00000 -0.00572 -0.00551 -1.68687 D79 3.10985 0.00020 0.00000 0.00565 0.00577 3.11561 D80 -1.20278 -0.00024 0.00000 0.00332 0.00347 -1.19932 D81 -0.48083 0.00170 0.00000 0.00790 0.00775 -0.47308 D82 1.38720 0.00093 0.00000 0.01122 0.01100 1.39820 D83 -1.16881 -0.00018 0.00000 -0.00489 -0.00538 -1.17419 D84 -2.99857 0.00010 0.00000 -0.01090 -0.01089 -3.00946 D85 -1.13054 -0.00066 0.00000 -0.00758 -0.00764 -1.13818 D86 2.59664 -0.00178 0.00000 -0.02369 -0.02402 2.57261 D87 2.16312 0.00156 0.00000 -0.01881 -0.01831 2.14481 D88 -2.25203 0.00079 0.00000 -0.01549 -0.01506 -2.26710 D89 1.47514 -0.00032 0.00000 -0.03160 -0.03144 1.44370 D90 -0.03684 0.00323 0.00000 0.07115 0.07141 0.03458 D91 1.11177 -0.00001 0.00000 0.00471 0.00473 1.11650 D92 2.44365 -0.00114 0.00000 -0.02251 -0.02301 2.42065 D93 0.05909 -0.00067 0.00000 -0.01529 -0.01536 0.04373 D94 1.91114 -0.00092 0.00000 -0.00824 -0.00830 1.90284 D95 -1.55887 -0.00289 0.00000 -0.03910 -0.03914 -1.59802 D96 -0.89219 0.00051 0.00000 -0.00992 -0.01001 -0.90220 D97 0.95987 0.00026 0.00000 -0.00288 -0.00296 0.95691 D98 -2.51015 -0.00171 0.00000 -0.03373 -0.03380 -2.54395 D99 -1.88027 0.00020 0.00000 -0.00686 -0.00697 -1.88725 D100 -0.02822 -0.00006 0.00000 0.00018 0.00008 -0.02814 D101 2.78495 -0.00203 0.00000 -0.03067 -0.03076 2.75419 D102 1.65964 0.00159 0.00000 0.02258 0.02258 1.68222 D103 -2.77149 0.00134 0.00000 0.02963 0.02963 -2.74186 D104 0.04167 -0.00063 0.00000 -0.00122 -0.00120 0.04047 D105 -1.92611 0.00146 0.00000 0.00486 0.00502 -1.92109 D106 1.18500 0.00099 0.00000 0.00758 0.00813 1.19313 D107 0.05827 0.00018 0.00000 -0.00111 -0.00099 0.05728 D108 -3.11380 -0.00029 0.00000 0.00162 0.00212 -3.11168 D109 2.82259 -0.00062 0.00000 -0.02784 -0.02784 2.79475 D110 -0.34949 -0.00109 0.00000 -0.02511 -0.02473 -0.37422 D111 1.93551 -0.00001 0.00000 0.00510 0.00510 1.94062 D112 -1.22579 0.00018 0.00000 0.00352 0.00344 -1.22234 D113 -0.01061 -0.00008 0.00000 0.00091 0.00097 -0.00964 D114 3.11127 0.00011 0.00000 -0.00067 -0.00069 3.11058 D115 -2.84495 0.00151 0.00000 0.03001 0.03006 -2.81489 D116 0.27694 0.00170 0.00000 0.02843 0.02840 0.30534 D117 -0.94656 0.00046 0.00000 -0.01575 -0.01603 -0.96259 D118 0.04750 0.00015 0.00000 -0.00214 -0.00213 0.04538 D119 2.21077 0.00028 0.00000 -0.01451 -0.01473 2.19604 D120 -3.07835 -0.00004 0.00000 -0.00090 -0.00083 -3.07918 D121 -0.06498 -0.00019 0.00000 0.00204 0.00195 -0.06302 D122 3.10081 0.00015 0.00000 0.00054 0.00007 3.10089 Item Value Threshold Converged? Maximum Force 0.009104 0.000450 NO RMS Force 0.001930 0.000300 NO Maximum Displacement 0.084614 0.001800 NO RMS Displacement 0.012718 0.001200 NO Predicted change in Energy=-5.930791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.084790 0.710296 -0.894453 2 6 0 1.437850 -0.547466 -0.412632 3 6 0 0.408951 -1.375537 0.042108 4 6 0 -0.749313 -0.719289 0.718203 5 6 0 -1.252408 0.489705 -0.050780 6 6 0 -0.273796 0.980283 -1.091582 7 1 0 1.852866 1.401139 -1.272815 8 1 0 2.432094 -0.965761 -0.628650 9 1 0 0.629962 -2.405086 0.366894 10 1 0 -1.589027 -1.461508 0.812823 11 1 0 -0.442313 -0.426898 1.757866 12 1 0 -1.618305 1.306286 0.612402 13 1 0 -2.092858 0.136692 -0.709785 14 1 0 -0.570742 1.924203 -1.576201 15 6 0 -0.741384 -0.521657 -2.514005 16 6 0 -0.351296 -1.761770 -1.966432 17 6 0 -1.594512 -2.503920 -1.629623 18 8 0 -2.716051 -1.709528 -1.960932 19 6 0 -2.232621 -0.518219 -2.550291 20 8 0 -3.056740 0.279621 -2.944629 21 8 0 -1.830753 -3.608516 -1.167861 22 1 0 -0.147114 0.111803 -3.171486 23 1 0 0.610804 -2.263964 -2.083428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392397 0.000000 3 C 2.384241 1.396826 0.000000 4 C 2.829896 2.468196 1.493098 0.000000 5 C 2.494582 2.905882 2.499574 1.518587 0.000000 6 C 1.399110 2.392640 2.702089 2.527842 1.510502 7 H 1.100165 2.170073 3.394679 3.902782 3.459308 8 H 2.166806 1.100071 2.170470 3.463540 4.003482 9 H 3.391677 2.170506 1.101954 2.206292 3.478158 10 H 3.844583 3.391047 2.143200 1.124705 2.160174 11 H 3.264973 2.874128 2.137380 1.122782 2.183486 12 H 3.151593 3.718491 3.409865 2.206649 1.113776 13 H 3.234280 3.608638 3.018481 2.139385 1.124839 14 H 2.163131 3.390794 3.803552 3.504887 2.202127 15 C 2.734148 3.027457 2.930204 3.238255 2.711361 16 C 3.053292 2.662681 2.182060 2.907310 3.090448 17 C 4.248567 3.808412 2.842850 3.067826 3.401701 18 O 4.630261 4.582850 3.726843 3.467909 3.259993 19 C 3.905926 4.247681 3.799135 3.594953 2.867801 20 O 4.641225 5.224598 4.865302 4.442790 3.416740 21 O 5.217976 4.541383 3.386221 3.615851 4.286930 22 H 2.657190 3.249311 3.584491 4.022815 3.332161 23 H 3.237985 2.534153 2.312564 3.476360 3.896911 6 7 8 9 10 6 C 0.000000 7 H 2.175468 0.000000 8 H 3.365002 2.520451 0.000000 9 H 3.795346 4.321052 2.512060 0.000000 10 H 3.364362 4.938751 4.300351 2.452163 0.000000 11 H 3.182437 4.218364 3.774659 2.645336 1.810656 12 H 2.194890 3.951211 4.807093 4.346178 2.775195 13 H 2.041176 4.181455 4.658022 3.877321 2.264161 14 H 1.101825 2.497902 4.273964 4.894900 4.267010 15 C 2.120790 3.459455 3.717896 3.705061 3.559439 16 C 2.879275 3.917069 3.189129 2.611730 3.057187 17 C 3.764764 5.221228 4.425091 2.990674 2.655597 18 O 3.735701 5.569988 5.369503 4.135018 3.004232 19 C 2.865368 4.691171 5.064836 4.501624 3.551696 20 O 3.416063 5.306317 6.086217 5.636099 4.393650 21 O 4.846340 6.219060 5.044478 3.139878 2.931072 22 H 2.257501 3.044217 3.778819 4.411203 4.519861 23 H 3.505912 3.953833 2.668109 2.454458 3.724441 11 12 13 14 15 11 H 0.000000 12 H 2.387251 0.000000 13 H 3.021793 1.827931 0.000000 14 H 4.081687 2.503836 2.502540 0.000000 15 C 4.283375 3.726230 2.348428 2.625038 0.000000 16 C 3.957343 4.203412 2.866419 3.713063 1.410633 17 C 4.137229 4.420963 2.840296 4.545243 2.332237 18 O 4.543619 4.113664 2.315656 4.237260 2.369861 19 C 4.666236 3.702544 1.958546 3.110646 1.491682 20 O 5.426588 3.971852 2.438037 3.279852 2.487641 21 O 4.539861 5.231611 3.782210 5.689055 3.539424 22 H 4.967479 4.231903 3.137915 2.451365 1.089362 23 H 4.386275 4.998311 3.867794 4.381104 2.247097 16 17 18 19 20 16 C 0.000000 17 C 1.486545 0.000000 18 O 2.365339 1.413745 0.000000 19 C 2.329527 2.279873 1.414308 0.000000 20 O 3.527546 3.408146 2.245093 1.212940 0.000000 21 O 2.497394 1.220313 2.240283 3.409186 4.447197 22 H 2.236990 3.363676 3.373741 2.265425 2.923278 23 H 1.091569 2.264274 3.374962 3.369073 4.545588 21 22 23 21 O 0.000000 22 H 4.548618 0.000000 23 H 2.933817 2.720768 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 -2.375364 -0.723841 -0.605587 2 6 0 -2.341005 0.666942 -0.663123 3 6 0 -1.403733 1.322185 0.138938 4 6 0 -1.098776 0.716390 1.469109 5 6 0 -0.861954 -0.780765 1.376656 6 6 0 -1.343483 -1.378492 0.075707 7 1 0 -3.087699 -1.292592 -1.221594 8 1 0 -2.834368 1.200820 -1.488788 9 1 0 -1.290346 2.416482 0.076014 10 1 0 -0.176590 1.201941 1.891927 11 1 0 -1.946391 0.940040 2.170657 12 1 0 -1.233862 -1.336339 2.267452 13 1 0 0.247627 -0.934799 1.274835 14 1 0 -1.287011 -2.478283 0.039823 15 6 0 0.320315 -0.719883 -1.062609 16 6 0 0.287757 0.690178 -1.086139 17 6 0 1.409976 1.169819 -0.237385 18 8 0 2.098193 0.057070 0.298176 19 6 0 1.493064 -1.108515 -0.226702 20 8 0 1.978434 -2.174875 0.087172 21 8 0 1.846080 2.270264 0.059258 22 1 0 -0.102494 -1.390149 -1.810061 23 1 0 -0.191318 1.329093 -1.830314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2359482 0.8666812 0.6628664 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4430907095 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.324505658157E-01 A.U. after 15 cycles Convg = 0.3516D-08 -V/T = 0.9998 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 0.001387668 0.001240508 -0.010511714 2 6 -0.002856775 -0.005880129 -0.006985946 3 6 0.004244339 0.003714500 0.011579035 4 6 -0.004274238 -0.001458183 -0.003325875 5 6 0.004479967 -0.008780215 -0.021566892 6 6 0.000602204 0.011872032 0.033013866 7 1 -0.000034746 -0.001269280 -0.002234885 8 1 0.002509360 0.002627058 0.006129921 9 1 -0.001683322 -0.001611882 -0.003776943 10 1 -0.000316549 0.000138041 0.001610408 11 1 0.000861250 0.000189477 -0.000185420 12 1 0.003726138 0.000763709 0.001325905 13 1 -0.015440088 0.006706772 0.020230862 14 1 -0.001285238 -0.002806702 -0.005746966 15 6 0.009621542 -0.001398513 -0.000562738 16 6 0.001430513 0.004113747 0.009159079 17 6 -0.000466268 -0.000017803 -0.002061768 18 8 0.004956432 -0.000315671 -0.004561082 19 6 0.010165229 -0.010460030 0.000233260 20 8 -0.013338377 0.007577626 -0.006730844 21 8 -0.000998355 0.001102356 0.000798749 22 1 -0.000940447 -0.002965896 -0.008862009 23 1 -0.002350239 -0.003081521 -0.006968003 ------------------------------------------------------------------- Cartesian Forces: Max 0.033013866 RMS 0.007541313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012215422 RMS 0.001691378 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 14 15 16 Eigenvalues --- -0.05507 -0.01802 0.00332 0.00432 0.00685 Eigenvalues --- 0.00745 0.00762 0.00838 0.00977 0.01017 Eigenvalues --- 0.01180 0.01416 0.01465 0.01637 0.01796 Eigenvalues --- 0.01926 0.02059 0.02135 0.02370 0.02678 Eigenvalues --- 0.02739 0.02964 0.03139 0.03319 0.03418 Eigenvalues --- 0.03512 0.03806 0.04412 0.05010 0.05336 Eigenvalues --- 0.05669 0.06440 0.07308 0.07781 0.08535 Eigenvalues --- 0.09414 0.09670 0.11337 0.13176 0.13310 Eigenvalues --- 0.16591 0.17636 0.18469 0.22608 0.24870 Eigenvalues --- 0.27803 0.28897 0.30503 0.31629 0.32324 Eigenvalues --- 0.33893 0.34406 0.34889 0.35196 0.35813 Eigenvalues --- 0.36921 0.41606 0.57455 0.64496 0.67031 Eigenvalues --- 0.77314 0.82918 1.212481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D109 D102 D103 1 0.44481 0.36515 0.20451 -0.20054 -0.19793 D110 A48 D98 D101 D95 1 0.19692 -0.19205 0.18448 0.16550 0.16083 RFO step: Lambda0=4.004977854D-05 Lambda=-2.56425752D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.361 Iteration 1 RMS(Cart)= 0.01115815 RMS(Int)= 0.00054031 Iteration 2 RMS(Cart)= 0.00024929 RMS(Int)= 0.00045108 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00045108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63125 0.00286 0.00000 0.00379 0.00377 2.63502 R2 2.64393 -0.00003 0.00000 -0.01000 -0.01001 2.63392 R3 2.07901 -0.00005 0.00000 -0.00008 -0.00008 2.07893 R4 2.63962 0.00057 0.00000 -0.00645 -0.00648 2.63314 R5 2.07883 0.00007 0.00000 0.00008 0.00008 2.07891 R6 2.82155 0.00026 0.00000 0.00679 0.00681 2.82836 R7 2.08239 0.00006 0.00000 -0.00009 -0.00009 2.08231 R8 4.12350 -0.00106 0.00000 0.01938 0.01924 4.14273 R9 4.37011 0.00168 0.00000 0.03973 0.03974 4.40985 R10 2.86971 0.00039 0.00000 0.00312 0.00331 2.87302 R11 2.12538 0.00028 0.00000 -0.00061 -0.00061 2.12477 R12 2.12175 0.00011 0.00000 0.00109 0.00109 2.12284 R13 2.85443 -0.00295 0.00000 0.00211 0.00190 2.85633 R14 2.10473 0.00013 0.00000 0.00304 0.00304 2.10777 R15 2.12564 0.00031 0.00000 0.00564 0.00633 2.13197 R16 2.08215 0.00047 0.00000 0.00019 0.00019 2.08234 R17 4.00771 0.00259 0.00000 0.04902 0.04859 4.05630 R18 4.26606 0.00525 0.00000 0.05881 0.05856 4.32462 R19 4.43789 0.00420 0.00000 0.08937 0.09005 4.52793 R20 4.37596 0.00116 0.00000 0.03976 0.04057 4.41653 R21 3.70112 0.00133 0.00000 0.05620 0.05689 3.75800 R22 4.60722 0.00562 0.00000 0.02948 0.02915 4.63637 R23 2.66571 -0.00013 0.00000 -0.00384 -0.00415 2.66156 R24 2.81887 0.00124 0.00000 0.00252 0.00224 2.82111 R25 2.05860 0.00075 0.00000 0.00067 0.00069 2.05929 R26 2.80916 -0.00106 0.00000 -0.01028 -0.01065 2.79851 R27 2.06277 -0.00023 0.00000 -0.00073 -0.00073 2.06203 R28 2.67159 -0.00251 0.00000 -0.01563 -0.01568 2.65591 R29 2.30606 -0.00050 0.00000 -0.00006 -0.00006 2.30599 R30 2.67265 -0.00094 0.00000 -0.01150 -0.01323 2.65942 R31 2.29213 0.01222 0.00000 0.02544 0.02620 2.31832 A1 2.05928 -0.00065 0.00000 0.00242 0.00230 2.06157 A2 2.10506 0.00016 0.00000 -0.00230 -0.00226 2.10281 A3 2.10400 0.00070 0.00000 0.00079 0.00085 2.10485 A4 2.05035 -0.00039 0.00000 0.00527 0.00508 2.05542 A5 2.09983 -0.00015 0.00000 -0.00329 -0.00325 2.09657 A6 2.09931 0.00101 0.00000 0.00227 0.00229 2.10159 A7 2.04684 0.00085 0.00000 0.00906 0.00886 2.05570 A8 2.09681 -0.00001 0.00000 0.00164 0.00152 2.09833 A9 1.63274 -0.00098 0.00000 -0.01153 -0.01144 1.62130 A10 1.43461 -0.00083 0.00000 -0.00831 -0.00818 1.42643 A11 2.01836 0.00032 0.00000 0.00251 0.00244 2.02079 A12 1.79705 -0.00063 0.00000 -0.00607 -0.00607 1.79098 A13 2.28201 -0.00081 0.00000 -0.01055 -0.01054 2.27147 A14 1.74752 -0.00062 0.00000 -0.00794 -0.00792 1.73960 A15 1.46506 -0.00060 0.00000 -0.00628 -0.00631 1.45876 A16 1.95802 0.00064 0.00000 -0.00028 -0.00020 1.95782 A17 1.90416 0.00112 0.00000 0.01011 0.01019 1.91435 A18 1.89826 -0.00145 0.00000 -0.00855 -0.00871 1.88954 A19 1.89720 -0.00019 0.00000 0.00307 0.00292 1.90012 A20 1.93066 -0.00004 0.00000 -0.00269 -0.00268 1.92799 A21 1.87350 -0.00009 0.00000 -0.00146 -0.00140 1.87209 A22 1.97452 -0.00033 0.00000 0.00159 0.00123 1.97576 A23 1.97253 -0.00014 0.00000 -0.00582 -0.00584 1.96669 A24 1.86957 -0.00032 0.00000 0.01085 0.01056 1.88013 A25 1.96601 -0.00152 0.00000 -0.01980 -0.01994 1.94607 A26 1.75413 0.00321 0.00000 0.03049 0.03066 1.78479 A27 1.91079 -0.00049 0.00000 -0.01213 -0.01204 1.89875 A28 2.05935 0.00305 0.00000 0.01598 0.01587 2.07523 A29 2.08172 -0.00074 0.00000 0.00390 0.00327 2.08499 A30 1.74358 -0.00237 0.00000 -0.02100 -0.02096 1.72263 A31 1.57188 -0.00258 0.00000 -0.01674 -0.01675 1.55513 A32 1.98963 0.00020 0.00000 0.00723 0.00669 1.99632 A33 1.66021 -0.00064 0.00000 -0.00811 -0.00801 1.65220 A34 2.14867 -0.00113 0.00000 -0.01566 -0.01548 2.13319 A35 1.82584 -0.00110 0.00000 -0.01692 -0.01683 1.80901 A36 1.51023 -0.00112 0.00000 -0.01511 -0.01509 1.49513 A37 1.67911 -0.00279 0.00000 -0.03289 -0.03319 1.64592 A38 2.44625 -0.00274 0.00000 -0.04979 -0.05022 2.39604 A39 2.35862 -0.00302 0.00000 -0.04487 -0.04548 2.31314 A40 2.52186 0.00004 0.00000 0.00238 0.00051 2.52238 A41 1.06589 -0.00074 0.00000 -0.02307 -0.02332 1.04257 A42 1.09248 0.00252 0.00000 -0.00069 -0.00078 1.09170 A43 0.98252 0.00068 0.00000 -0.01294 -0.01318 0.96934 A44 0.94353 -0.00014 0.00000 -0.00358 -0.00355 0.93998 A45 1.87682 -0.00014 0.00000 -0.00757 -0.00747 1.86935 A46 1.80811 -0.00023 0.00000 -0.00197 -0.00211 1.80601 A47 1.67837 0.00037 0.00000 0.00333 0.00337 1.68174 A48 2.23268 0.00041 0.00000 -0.00390 -0.00395 2.22874 A49 1.86285 -0.00066 0.00000 -0.00083 -0.00081 1.86204 A50 2.20760 0.00034 0.00000 0.00465 0.00466 2.21226 A51 2.12861 -0.00016 0.00000 -0.00353 -0.00355 2.12506 A52 1.87344 0.00017 0.00000 0.00591 0.00580 1.87925 A53 1.74284 0.00004 0.00000 -0.00508 -0.00492 1.73791 A54 1.87085 -0.00027 0.00000 0.00216 0.00198 1.87283 A55 2.22255 0.00029 0.00000 -0.00083 -0.00082 2.22173 A56 2.13142 -0.00068 0.00000 -0.00679 -0.00679 2.12463 A57 1.90692 0.00100 0.00000 -0.00413 -0.00441 1.90251 A58 2.34555 0.00082 0.00000 0.00307 0.00321 2.34875 A59 2.03054 -0.00181 0.00000 0.00108 0.00122 2.03176 A60 1.67889 0.00116 0.00000 0.01742 0.01752 1.69640 A61 1.87528 0.00013 0.00000 0.01212 0.01255 1.88783 A62 1.90671 -0.00021 0.00000 -0.00898 -0.00897 1.89774 A63 2.33044 0.00272 0.00000 0.03232 0.03233 2.36277 A64 2.04575 -0.00252 0.00000 -0.02332 -0.02334 2.02241 D1 -0.17470 0.00194 0.00000 0.02041 0.02046 -0.15424 D2 2.69173 0.00400 0.00000 0.03776 0.03779 2.72952 D3 -3.13302 0.00065 0.00000 0.01477 0.01483 -3.11819 D4 -0.26659 0.00271 0.00000 0.03212 0.03216 -0.23444 D5 0.71692 -0.00346 0.00000 -0.04018 -0.04027 0.67666 D6 -3.02354 0.00107 0.00000 0.01025 0.01031 -3.01324 D7 -1.05056 -0.00221 0.00000 -0.02314 -0.02297 -1.07354 D8 -1.52159 -0.00163 0.00000 -0.01663 -0.01668 -1.53827 D9 -2.60782 -0.00223 0.00000 -0.03487 -0.03496 -2.64279 D10 -0.06511 0.00230 0.00000 0.01555 0.01561 -0.04949 D11 1.90788 -0.00098 0.00000 -0.01783 -0.01767 1.89021 D12 1.43685 -0.00040 0.00000 -0.01133 -0.01137 1.42547 D13 -0.60527 0.00152 0.00000 0.00966 0.00978 -0.59550 D14 3.06721 -0.00090 0.00000 -0.01780 -0.01772 3.04950 D15 1.25438 0.00044 0.00000 -0.00174 -0.00172 1.25266 D16 1.70057 0.00033 0.00000 -0.00477 -0.00471 1.69586 D17 2.81140 -0.00035 0.00000 -0.00676 -0.00670 2.80471 D18 0.20070 -0.00276 0.00000 -0.03422 -0.03419 0.16651 D19 -1.61213 -0.00143 0.00000 -0.01816 -0.01819 -1.63033 D20 -1.16594 -0.00153 0.00000 -0.02119 -0.02118 -1.18712 D21 0.81272 -0.00152 0.00000 -0.02051 -0.02049 0.79223 D22 2.91600 -0.00058 0.00000 -0.00999 -0.00996 2.90604 D23 -1.32873 -0.00088 0.00000 -0.01090 -0.01091 -1.33964 D24 -2.83604 0.00068 0.00000 0.00534 0.00540 -2.83064 D25 -0.73276 0.00162 0.00000 0.01586 0.01593 -0.71683 D26 1.30570 0.00132 0.00000 0.01495 0.01497 1.32067 D27 -0.94940 -0.00029 0.00000 -0.00655 -0.00648 -0.95588 D28 1.15388 0.00065 0.00000 0.00397 0.00405 1.15793 D29 -3.09085 0.00035 0.00000 0.00306 0.00309 -3.08775 D30 -1.00315 -0.00050 0.00000 -0.00924 -0.00918 -1.01233 D31 1.10013 0.00043 0.00000 0.00128 0.00134 1.10147 D32 3.13859 0.00013 0.00000 0.00036 0.00039 3.13898 D33 -1.06417 -0.00077 0.00000 -0.00202 -0.00204 -1.06621 D34 -3.01241 -0.00055 0.00000 -0.00416 -0.00400 -3.01641 D35 1.01349 -0.00030 0.00000 0.00281 0.00270 1.01619 D36 -0.93475 -0.00008 0.00000 0.00067 0.00075 -0.93400 D37 3.09892 -0.00040 0.00000 0.00058 0.00049 3.09941 D38 1.15068 -0.00017 0.00000 -0.00156 -0.00146 1.14922 D39 -0.27208 -0.00066 0.00000 -0.00038 -0.00038 -0.27246 D40 -2.53266 0.00192 0.00000 0.03144 0.03161 -2.50104 D41 1.64459 0.00283 0.00000 0.04277 0.04308 1.68766 D42 -2.37938 -0.00234 0.00000 -0.01494 -0.01505 -2.39443 D43 1.64323 0.00023 0.00000 0.01687 0.01694 1.66017 D44 -0.46272 0.00114 0.00000 0.02821 0.02840 -0.43431 D45 1.85093 -0.00210 0.00000 -0.01346 -0.01355 1.83738 D46 -0.40965 0.00048 0.00000 0.01836 0.01844 -0.39120 D47 -2.51559 0.00139 0.00000 0.02969 0.02991 -2.48568 D48 -0.45035 0.00251 0.00000 0.02824 0.02844 -0.42191 D49 -3.02359 -0.00142 0.00000 -0.01829 -0.01832 -3.04190 D50 1.36605 0.00009 0.00000 0.00297 0.00298 1.36904 D51 1.47599 0.00059 0.00000 0.00570 0.00582 1.48181 D52 1.81354 0.00064 0.00000 0.00361 0.00384 1.81738 D53 -0.75970 -0.00328 0.00000 -0.04292 -0.04291 -0.80261 D54 -2.65324 -0.00178 0.00000 -0.02167 -0.02161 -2.67485 D55 -2.54330 -0.00127 0.00000 -0.01894 -0.01877 -2.56208 D56 -2.43785 0.00123 0.00000 -0.00166 -0.00168 -2.43953 D57 1.27210 -0.00269 0.00000 -0.04819 -0.04843 1.22366 D58 -0.62145 -0.00118 0.00000 -0.02693 -0.02713 -0.64858 D59 -0.51151 -0.00068 0.00000 -0.02420 -0.02429 -0.53581 D60 -1.51117 -0.00028 0.00000 -0.00294 -0.00337 -1.51454 D61 -0.62088 -0.00338 0.00000 -0.05021 -0.04840 -0.66928 D62 -1.60736 0.00082 0.00000 0.02148 0.01930 -1.58807 D63 -2.38126 -0.00045 0.00000 0.05821 0.05865 -2.32260 D64 0.55479 0.00069 0.00000 0.01664 0.01668 0.57147 D65 1.44508 -0.00241 0.00000 -0.03062 -0.02835 1.41674 D66 0.45860 0.00179 0.00000 0.04106 0.03935 0.49795 D67 -0.31530 0.00052 0.00000 0.07779 0.07871 -0.23659 D68 2.62730 0.00038 0.00000 0.00464 0.00441 2.63171 D69 -2.76559 -0.00272 0.00000 -0.04263 -0.04061 -2.80621 D70 2.53111 0.00148 0.00000 0.02906 0.02708 2.55819 D71 1.75721 0.00021 0.00000 0.06579 0.06644 1.82365 D72 2.43298 0.00264 0.00000 0.01639 0.01628 2.44926 D73 0.95228 0.00212 0.00000 0.00774 0.00761 0.95988 D74 2.92053 0.00122 0.00000 0.00295 0.00286 2.92339 D75 0.34549 0.00013 0.00000 0.00614 0.00586 0.35135 D76 -1.13521 -0.00040 0.00000 -0.00251 -0.00282 -1.13803 D77 0.83305 -0.00130 0.00000 -0.00730 -0.00757 0.82548 D78 -1.68687 0.00038 0.00000 0.00510 0.00511 -1.68176 D79 3.11561 -0.00015 0.00000 -0.00356 -0.00356 3.11205 D80 -1.19932 -0.00104 0.00000 -0.00835 -0.00831 -1.20763 D81 -0.47308 0.00055 0.00000 -0.00630 -0.00590 -0.47898 D82 1.39820 0.00012 0.00000 -0.01769 -0.01724 1.38096 D83 -1.17419 -0.00171 0.00000 -0.02637 -0.02596 -1.20015 D84 -3.00946 0.00137 0.00000 0.01734 0.01700 -2.99246 D85 -1.13818 0.00094 0.00000 0.00594 0.00566 -1.13252 D86 2.57261 -0.00089 0.00000 -0.00274 -0.00306 2.56955 D87 2.14481 0.00125 0.00000 0.02521 0.02530 2.17011 D88 -2.26710 0.00083 0.00000 0.01381 0.01396 -2.25314 D89 1.44370 -0.00101 0.00000 0.00513 0.00524 1.44894 D90 0.03458 0.00265 0.00000 0.04433 0.04283 0.07741 D91 1.11650 -0.00073 0.00000 0.00309 0.00360 1.12010 D92 2.42065 0.00260 0.00000 0.01975 0.02081 2.44146 D93 0.04373 -0.00044 0.00000 0.00017 0.00020 0.04393 D94 1.90284 -0.00043 0.00000 -0.00221 -0.00210 1.90074 D95 -1.59802 -0.00252 0.00000 -0.01970 -0.01974 -1.61775 D96 -0.90220 -0.00042 0.00000 0.00218 0.00223 -0.89997 D97 0.95691 -0.00041 0.00000 -0.00019 -0.00007 0.95684 D98 -2.54395 -0.00250 0.00000 -0.01768 -0.01771 -2.56165 D99 -1.88725 0.00019 0.00000 0.00611 0.00621 -1.88103 D100 -0.02814 0.00020 0.00000 0.00374 0.00391 -0.02422 D101 2.75419 -0.00189 0.00000 -0.01375 -0.01372 2.74047 D102 1.68222 0.00140 0.00000 0.00659 0.00671 1.68893 D103 -2.74186 0.00141 0.00000 0.00422 0.00441 -2.73745 D104 0.04047 -0.00067 0.00000 -0.01327 -0.01322 0.02725 D105 -1.92109 0.00048 0.00000 0.00393 0.00367 -1.91742 D106 1.19313 -0.00004 0.00000 0.00428 0.00417 1.19730 D107 0.05728 -0.00004 0.00000 -0.00568 -0.00587 0.05141 D108 -3.11168 -0.00056 0.00000 -0.00534 -0.00537 -3.11706 D109 2.79475 -0.00103 0.00000 -0.00372 -0.00392 2.79083 D110 -0.37422 -0.00155 0.00000 -0.00338 -0.00342 -0.37764 D111 1.94062 -0.00017 0.00000 0.00417 0.00400 1.94462 D112 -1.22234 0.00005 0.00000 0.00531 0.00512 -1.21722 D113 -0.00964 -0.00030 0.00000 -0.00090 -0.00096 -0.01060 D114 3.11058 -0.00007 0.00000 0.00023 0.00015 3.11074 D115 -2.81489 0.00142 0.00000 0.01411 0.01412 -2.80077 D116 0.30534 0.00164 0.00000 0.01525 0.01524 0.32058 D117 -0.96259 -0.00023 0.00000 -0.01664 -0.01694 -0.97953 D118 0.04538 0.00030 0.00000 -0.00210 -0.00218 0.04319 D119 2.19604 -0.00044 0.00000 -0.01759 -0.01787 2.17817 D120 -3.07918 0.00009 0.00000 -0.00305 -0.00312 -3.08229 D121 -0.06302 -0.00016 0.00000 0.00465 0.00483 -0.05819 D122 3.10089 0.00018 0.00000 0.00342 0.00349 3.10438 Item Value Threshold Converged? Maximum Force 0.012215 0.000450 NO RMS Force 0.001691 0.000300 NO Maximum Displacement 0.065667 0.001800 NO RMS Displacement 0.011175 0.001200 NO Predicted change in Energy=-5.859251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086541 0.706271 -0.901602 2 6 0 1.435093 -0.551574 -0.411029 3 6 0 0.410440 -1.374597 0.051868 4 6 0 -0.759586 -0.723138 0.720265 5 6 0 -1.256242 0.491273 -0.047826 6 6 0 -0.266635 0.991999 -1.074766 7 1 0 1.857175 1.383640 -1.298546 8 1 0 2.433642 -0.966162 -0.614160 9 1 0 0.628338 -2.407748 0.367021 10 1 0 -1.601362 -1.462461 0.815394 11 1 0 -0.452993 -0.431332 1.760835 12 1 0 -1.600462 1.313240 0.622968 13 1 0 -2.122119 0.160376 -0.690927 14 1 0 -0.563256 1.928859 -1.573310 15 6 0 -0.735596 -0.522332 -2.521954 16 6 0 -0.345487 -1.757946 -1.969897 17 6 0 -1.582019 -2.500360 -1.633901 18 8 0 -2.695329 -1.710632 -1.968784 19 6 0 -2.228065 -0.520325 -2.556443 20 8 0 -3.091490 0.261011 -2.942521 21 8 0 -1.819090 -3.603330 -1.168780 22 1 0 -0.145754 0.111524 -3.183635 23 1 0 0.612339 -2.265345 -2.095561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394391 0.000000 3 C 2.386678 1.393397 0.000000 4 C 2.842860 2.475052 1.496701 0.000000 5 C 2.502756 2.909078 2.503845 1.520338 0.000000 6 C 1.393811 2.391452 2.707122 2.531172 1.511507 7 H 1.100122 2.170459 3.394780 3.919382 3.471885 8 H 2.166642 1.100111 2.168816 3.469360 4.007505 9 H 3.393593 2.168317 1.101908 2.211114 3.482537 10 H 3.856981 3.399101 2.153611 1.124382 2.163639 11 H 3.279158 2.880334 2.134440 1.123359 2.183499 12 H 3.148445 3.709620 3.405048 2.205307 1.115385 13 H 3.261577 3.638540 3.053153 2.151408 1.128191 14 H 2.160496 3.390700 3.808164 3.511713 2.207711 15 C 2.730418 3.027994 2.943520 3.248520 2.723926 16 C 3.043735 2.656288 2.192239 2.911920 3.095612 17 C 4.235559 3.794226 2.842367 3.062191 3.401710 18 O 4.613332 4.564033 3.720450 3.457344 3.257212 19 C 3.902518 4.245292 3.807200 3.596440 2.874183 20 O 4.671140 5.249638 4.889284 4.452228 3.435173 21 O 5.204492 4.525164 3.380538 3.603685 4.282418 22 H 2.660817 3.259773 3.603662 4.039045 3.348236 23 H 3.237424 2.539997 2.333591 3.491341 3.909445 6 7 8 9 10 6 C 0.000000 7 H 2.171181 0.000000 8 H 3.367201 2.514412 0.000000 9 H 3.799738 4.319581 2.509982 0.000000 10 H 3.373214 4.952829 4.309431 2.462959 0.000000 11 H 3.178244 4.241558 3.776150 2.649191 1.809927 12 H 2.182794 3.956314 4.795848 4.344976 2.782364 13 H 2.069239 4.207179 4.693607 3.908904 2.274597 14 H 1.101925 2.496246 4.275806 4.898056 4.276053 15 C 2.146503 3.442661 3.725685 3.709621 3.573693 16 C 2.893039 3.895124 3.191943 2.613765 3.069589 17 C 3.773518 5.198652 4.418051 2.982943 2.660199 18 O 3.741929 5.545180 5.356826 4.121737 3.001666 19 C 2.886122 4.679377 5.069787 4.502005 3.556637 20 O 3.464486 5.334064 6.119992 5.649113 4.394629 21 O 4.851392 6.196905 5.034679 3.126981 2.927059 22 H 2.288488 3.030440 3.796958 4.421890 4.537450 23 H 3.524898 3.936997 2.683202 2.466748 3.744163 11 12 13 14 15 11 H 0.000000 12 H 2.378016 0.000000 13 H 3.024440 1.824155 0.000000 14 H 4.086464 2.505678 2.517179 0.000000 15 C 4.293067 3.742706 2.396079 2.634001 0.000000 16 C 3.961038 4.210712 2.910695 3.714463 1.408437 17 C 4.132773 4.431405 2.874096 4.545276 2.327588 18 O 4.535938 4.130340 2.337125 4.236511 2.357670 19 C 4.668800 3.723507 1.988650 3.120359 1.492869 20 O 5.437147 4.005379 2.453464 3.323917 2.518083 21 O 4.528845 5.237444 3.806002 5.687344 3.535193 22 H 4.983660 4.248590 3.181509 2.463770 1.089728 23 H 4.401174 5.009308 3.915914 4.387040 2.244289 16 17 18 19 20 16 C 0.000000 17 C 1.480907 0.000000 18 O 2.350318 1.405445 0.000000 19 C 2.328055 2.277937 1.407306 0.000000 20 O 3.544393 3.408249 2.234387 1.226803 0.000000 21 O 2.493740 1.220280 2.233855 3.405553 4.438276 22 H 2.237849 3.359534 3.361018 2.264646 2.959365 23 H 1.091181 2.254677 3.356254 3.365323 4.562693 21 22 23 21 O 0.000000 22 H 4.545309 0.000000 23 H 2.925914 2.721785 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 -2.364492 -0.738938 -0.619951 2 6 0 -2.341349 0.654636 -0.661690 3 6 0 -1.419961 1.313181 0.150048 4 6 0 -1.098134 0.702251 1.477943 5 6 0 -0.857268 -0.795505 1.377263 6 6 0 -1.350975 -1.392134 0.079210 7 1 0 -3.058830 -1.304917 -1.258569 8 1 0 -2.848195 1.191071 -1.477527 9 1 0 -1.306441 2.407337 0.085709 10 1 0 -0.180388 1.190119 1.906850 11 1 0 -1.948668 0.916998 2.179664 12 1 0 -1.249268 -1.354447 2.259308 13 1 0 0.256683 -0.960356 1.308338 14 1 0 -1.276686 -2.490265 0.026018 15 6 0 0.327793 -0.714453 -1.074029 16 6 0 0.280389 0.693126 -1.086987 17 6 0 1.392536 1.179180 -0.238481 18 8 0 2.085527 0.074197 0.285018 19 6 0 1.502602 -1.096095 -0.235679 20 8 0 2.029115 -2.151864 0.100746 21 8 0 1.817943 2.281260 0.067350 22 1 0 -0.083134 -1.387671 -1.825976 23 1 0 -0.192590 1.331898 -1.834608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2340955 0.8641387 0.6628436 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1650603388 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.367728751182E-01 A.U. after 15 cycles Convg = 0.5326D-08 -V/T = 0.9997 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 -0.000619584 0.003248484 -0.009051589 2 6 -0.002645839 -0.007922343 -0.004428532 3 6 0.003055798 0.005285140 0.013759592 4 6 -0.001344678 -0.000907332 -0.005598172 5 6 0.005185959 -0.006937268 -0.021011368 6 6 -0.001292818 0.010985604 0.031278929 7 1 0.000025184 -0.001177066 -0.002084710 8 1 0.002030013 0.002097813 0.004981237 9 1 -0.001809582 -0.001266862 -0.003256464 10 1 0.000365419 -0.000044161 0.000824542 11 1 0.000525440 0.000187828 -0.000278638 12 1 0.003251717 0.000184481 0.001504633 13 1 -0.010525206 0.006648448 0.018565837 14 1 -0.001463249 -0.002731131 -0.004616388 15 6 0.005948003 -0.002690248 -0.003834423 16 6 0.004405159 0.006269301 0.002251494 17 6 0.000916943 -0.004245649 0.000858411 18 8 -0.006075863 -0.002390719 -0.002951320 19 6 -0.007402721 0.009000446 -0.008032401 20 8 0.010268696 -0.008910236 0.001749397 21 8 -0.000910837 -0.000320254 0.001215087 22 1 -0.000725651 -0.002217307 -0.006501892 23 1 -0.001162301 -0.002146972 -0.005343261 ------------------------------------------------------------------- Cartesian Forces: Max 0.031278929 RMS 0.006940902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009088701 RMS 0.001523461 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 15 16 17 Eigenvalues --- -0.05663 -0.00668 0.00216 0.00384 0.00680 Eigenvalues --- 0.00701 0.00764 0.00830 0.00973 0.01054 Eigenvalues --- 0.01197 0.01351 0.01464 0.01656 0.01765 Eigenvalues --- 0.01919 0.02011 0.02162 0.02447 0.02662 Eigenvalues --- 0.02728 0.02957 0.03145 0.03315 0.03463 Eigenvalues --- 0.03573 0.03824 0.04414 0.05004 0.05394 Eigenvalues --- 0.05634 0.06425 0.07498 0.07754 0.08508 Eigenvalues --- 0.09518 0.09619 0.11314 0.13208 0.13310 Eigenvalues --- 0.16539 0.17598 0.18471 0.22503 0.24940 Eigenvalues --- 0.27775 0.28873 0.30415 0.31575 0.32323 Eigenvalues --- 0.33886 0.34406 0.34889 0.35194 0.35809 Eigenvalues --- 0.36922 0.41682 0.57416 0.64399 0.67033 Eigenvalues --- 0.77283 0.83700 1.212601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D109 D102 D110 1 0.46314 0.37350 0.19203 -0.18942 0.18718 D103 A48 D98 D101 D95 1 -0.18646 -0.18300 0.16429 0.14865 0.13774 RFO step: Lambda0=8.431987193D-04 Lambda=-1.81254837D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.283 Iteration 1 RMS(Cart)= 0.01352441 RMS(Int)= 0.00049888 Iteration 2 RMS(Cart)= 0.00030106 RMS(Int)= 0.00035878 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00035878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63502 0.00417 0.00000 0.00236 0.00237 2.63739 R2 2.63392 -0.00094 0.00000 0.00170 0.00171 2.63563 R3 2.07893 0.00005 0.00000 -0.00046 -0.00046 2.07847 R4 2.63314 -0.00143 0.00000 0.00045 0.00044 2.63358 R5 2.07891 0.00013 0.00000 -0.00045 -0.00045 2.07846 R6 2.82836 -0.00285 0.00000 0.01025 0.01002 2.83838 R7 2.08231 -0.00010 0.00000 -0.00098 -0.00098 2.08132 R8 4.14273 0.00078 0.00000 -0.01650 -0.01674 4.12600 R9 4.40985 0.00236 0.00000 0.03307 0.03294 4.44279 R10 2.87302 -0.00076 0.00000 -0.00518 -0.00517 2.86785 R11 2.12477 -0.00017 0.00000 -0.00137 -0.00137 2.12340 R12 2.12284 -0.00007 0.00000 0.00118 0.00118 2.12402 R13 2.85633 -0.00558 0.00000 -0.01213 -0.01225 2.84409 R14 2.10777 0.00004 0.00000 0.00279 0.00279 2.11056 R15 2.13197 -0.00145 0.00000 -0.00466 -0.00405 2.12793 R16 2.08234 0.00016 0.00000 0.00025 0.00025 2.08258 R17 4.05630 0.00338 0.00000 -0.00275 -0.00306 4.05324 R18 4.32462 0.00561 0.00000 0.07091 0.07068 4.39529 R19 4.52793 0.00180 0.00000 0.07238 0.07300 4.60093 R20 4.41653 0.00277 0.00000 0.01759 0.01782 4.43434 R21 3.75800 0.00281 0.00000 0.05881 0.05951 3.81752 R22 4.63637 -0.00097 0.00000 0.04469 0.04527 4.68165 R23 2.66156 0.00000 0.00000 0.00275 0.00283 2.66439 R24 2.82111 0.00225 0.00000 -0.00517 -0.00589 2.81522 R25 2.05929 -0.00012 0.00000 0.00093 0.00114 2.06043 R26 2.79851 0.00464 0.00000 0.01140 0.01137 2.80988 R27 2.06203 0.00012 0.00000 0.00131 0.00144 2.06347 R28 2.65591 0.00328 0.00000 0.01267 0.01260 2.66851 R29 2.30599 0.00093 0.00000 0.00020 0.00020 2.30619 R30 2.65942 0.00330 0.00000 0.01093 0.01075 2.67017 R31 2.31832 -0.00909 0.00000 -0.02270 -0.02442 2.29391 A1 2.06157 -0.00073 0.00000 0.00042 0.00033 2.06191 A2 2.10281 0.00018 0.00000 0.00042 0.00045 2.10326 A3 2.10485 0.00070 0.00000 0.00044 0.00047 2.10532 A4 2.05542 -0.00080 0.00000 0.00013 -0.00004 2.05538 A5 2.09657 0.00018 0.00000 0.00094 0.00086 2.09743 A6 2.10159 0.00098 0.00000 0.00474 0.00470 2.10629 A7 2.05570 0.00059 0.00000 0.00068 0.00064 2.05635 A8 2.09833 -0.00010 0.00000 0.00777 0.00774 2.10607 A9 1.62130 -0.00050 0.00000 -0.00812 -0.00816 1.61314 A10 1.42643 -0.00059 0.00000 -0.00285 -0.00280 1.42362 A11 2.02079 0.00046 0.00000 -0.00048 -0.00054 2.02025 A12 1.79098 -0.00080 0.00000 -0.00105 -0.00107 1.78991 A13 2.27147 -0.00099 0.00000 -0.00352 -0.00364 2.26783 A14 1.73960 -0.00065 0.00000 -0.00672 -0.00666 1.73294 A15 1.45876 -0.00042 0.00000 -0.00633 -0.00625 1.45250 A16 1.95782 0.00123 0.00000 0.00431 0.00443 1.96226 A17 1.91435 0.00035 0.00000 -0.00299 -0.00297 1.91138 A18 1.88954 -0.00133 0.00000 -0.00545 -0.00557 1.88397 A19 1.90012 -0.00024 0.00000 0.00629 0.00621 1.90633 A20 1.92799 -0.00023 0.00000 -0.00255 -0.00253 1.92545 A21 1.87209 0.00017 0.00000 0.00012 0.00013 1.87222 A22 1.97576 0.00001 0.00000 -0.00184 -0.00203 1.97373 A23 1.96669 0.00000 0.00000 -0.00959 -0.00966 1.95703 A24 1.88013 -0.00091 0.00000 -0.00417 -0.00408 1.87605 A25 1.94607 -0.00157 0.00000 -0.00595 -0.00605 1.94002 A26 1.78479 0.00275 0.00000 0.02252 0.02283 1.80763 A27 1.89875 -0.00001 0.00000 0.00244 0.00213 1.90088 A28 2.07523 0.00214 0.00000 0.01590 0.01585 2.09108 A29 2.08499 -0.00060 0.00000 0.00124 0.00041 2.08540 A30 1.72263 -0.00160 0.00000 -0.02691 -0.02705 1.69558 A31 1.55513 -0.00180 0.00000 -0.03106 -0.03102 1.52411 A32 1.99632 0.00031 0.00000 0.00498 0.00487 2.00119 A33 1.65220 -0.00035 0.00000 0.00939 0.00946 1.66166 A34 2.13319 -0.00102 0.00000 0.00419 0.00407 2.13727 A35 1.80901 -0.00137 0.00000 -0.02253 -0.02253 1.78648 A36 1.49513 -0.00102 0.00000 -0.01564 -0.01548 1.47965 A37 1.64592 -0.00126 0.00000 -0.02804 -0.02848 1.61744 A38 2.39604 0.00077 0.00000 -0.01013 -0.01143 2.38461 A39 2.31314 -0.00109 0.00000 -0.04246 -0.04301 2.27012 A40 2.52238 -0.00240 0.00000 -0.05139 -0.05200 2.47037 A41 1.04257 0.00080 0.00000 -0.00733 -0.00753 1.03504 A42 1.09170 -0.00186 0.00000 -0.02706 -0.02735 1.06434 A43 0.96934 -0.00124 0.00000 -0.00560 -0.00618 0.96316 A44 0.93998 -0.00098 0.00000 -0.00469 -0.00474 0.93524 A45 1.86935 -0.00062 0.00000 -0.00196 -0.00201 1.86734 A46 1.80601 -0.00066 0.00000 -0.00795 -0.00798 1.79802 A47 1.68174 -0.00038 0.00000 -0.00908 -0.00900 1.67274 A48 2.22874 0.00029 0.00000 0.03294 0.03305 2.26179 A49 1.86204 0.00055 0.00000 0.00137 0.00133 1.86337 A50 2.21226 0.00029 0.00000 -0.00688 -0.00741 2.20485 A51 2.12506 -0.00101 0.00000 -0.00877 -0.00881 2.11625 A52 1.87925 0.00014 0.00000 0.00332 0.00326 1.88251 A53 1.73791 -0.00043 0.00000 0.00172 0.00175 1.73967 A54 1.87283 0.00013 0.00000 -0.00174 -0.00179 1.87105 A55 2.22173 0.00015 0.00000 -0.00560 -0.00584 2.21589 A56 2.12463 -0.00056 0.00000 -0.00489 -0.00519 2.11944 A57 1.90251 -0.00026 0.00000 0.00222 0.00211 1.90462 A58 2.34875 0.00101 0.00000 0.00071 0.00077 2.34952 A59 2.03176 -0.00075 0.00000 -0.00295 -0.00289 2.02888 A60 1.69640 -0.00132 0.00000 -0.00575 -0.00566 1.69074 A61 1.88783 -0.00096 0.00000 -0.00988 -0.00991 1.87792 A62 1.89774 0.00054 0.00000 0.00810 0.00832 1.90607 A63 2.36277 -0.00078 0.00000 -0.02087 -0.02082 2.34195 A64 2.02241 0.00025 0.00000 0.01286 0.01258 2.03498 D1 -0.15424 0.00148 0.00000 0.02723 0.02720 -0.12703 D2 2.72952 0.00318 0.00000 0.05273 0.05264 2.78216 D3 -3.11819 0.00049 0.00000 0.01906 0.01909 -3.09911 D4 -0.23444 0.00219 0.00000 0.04456 0.04453 -0.18991 D5 0.67666 -0.00291 0.00000 -0.03101 -0.03121 0.64545 D6 -3.01324 0.00085 0.00000 0.01448 0.01452 -2.99871 D7 -1.07354 -0.00210 0.00000 -0.03021 -0.03001 -1.10355 D8 -1.53827 -0.00130 0.00000 -0.02127 -0.02112 -1.55938 D9 -2.64279 -0.00196 0.00000 -0.02283 -0.02308 -2.66587 D10 -0.04949 0.00179 0.00000 0.02266 0.02265 -0.02685 D11 1.89021 -0.00116 0.00000 -0.02203 -0.02189 1.86832 D12 1.42547 -0.00036 0.00000 -0.01310 -0.01299 1.41248 D13 -0.59550 0.00150 0.00000 -0.00198 -0.00196 -0.59746 D14 3.04950 -0.00068 0.00000 -0.01900 -0.01907 3.03043 D15 1.25266 0.00041 0.00000 -0.00762 -0.00764 1.24501 D16 1.69586 0.00017 0.00000 -0.00752 -0.00762 1.68824 D17 2.80471 -0.00009 0.00000 -0.02697 -0.02694 2.77777 D18 0.16651 -0.00226 0.00000 -0.04399 -0.04405 0.12247 D19 -1.63033 -0.00117 0.00000 -0.03261 -0.03262 -1.66295 D20 -1.18712 -0.00141 0.00000 -0.03251 -0.03260 -1.21972 D21 0.79223 -0.00117 0.00000 -0.00851 -0.00852 0.78371 D22 2.90604 -0.00041 0.00000 0.00025 0.00025 2.90629 D23 -1.33964 -0.00077 0.00000 -0.00434 -0.00434 -1.34399 D24 -2.83064 0.00074 0.00000 0.01011 0.01012 -2.82052 D25 -0.71683 0.00150 0.00000 0.01888 0.01889 -0.69794 D26 1.32067 0.00114 0.00000 0.01429 0.01429 1.33497 D27 -0.95588 -0.00031 0.00000 0.00142 0.00148 -0.95440 D28 1.15793 0.00045 0.00000 0.01018 0.01024 1.16817 D29 -3.08775 0.00009 0.00000 0.00559 0.00565 -3.08210 D30 -1.01233 -0.00014 0.00000 -0.00229 -0.00226 -1.01459 D31 1.10147 0.00062 0.00000 0.00647 0.00651 1.10798 D32 3.13898 0.00026 0.00000 0.00188 0.00192 3.14089 D33 -1.06621 -0.00093 0.00000 0.00650 0.00654 -1.05968 D34 -3.01641 -0.00094 0.00000 0.00667 0.00676 -3.00964 D35 1.01619 -0.00061 0.00000 0.00470 0.00472 1.02091 D36 -0.93400 -0.00062 0.00000 0.00487 0.00494 -0.92906 D37 3.09941 -0.00061 0.00000 0.00148 0.00147 3.10088 D38 1.14922 -0.00062 0.00000 0.00165 0.00169 1.15091 D39 -0.27246 -0.00052 0.00000 0.00009 0.00007 -0.27239 D40 -2.50104 0.00165 0.00000 0.01821 0.01829 -2.48275 D41 1.68766 0.00226 0.00000 0.02381 0.02415 1.71181 D42 -2.39443 -0.00161 0.00000 -0.00328 -0.00340 -2.39784 D43 1.66017 0.00057 0.00000 0.01485 0.01482 1.67498 D44 -0.43431 0.00118 0.00000 0.02045 0.02067 -0.41364 D45 1.83738 -0.00154 0.00000 -0.00571 -0.00580 1.83157 D46 -0.39120 0.00064 0.00000 0.01242 0.01241 -0.37879 D47 -2.48568 0.00125 0.00000 0.01802 0.01827 -2.46741 D48 -0.42191 0.00187 0.00000 0.01709 0.01727 -0.40464 D49 -3.04190 -0.00139 0.00000 -0.02482 -0.02479 -3.06669 D50 1.36904 0.00025 0.00000 -0.00538 -0.00537 1.36367 D51 1.48181 0.00032 0.00000 -0.01028 -0.01029 1.47152 D52 1.81738 0.00053 0.00000 -0.00275 -0.00267 1.81471 D53 -0.80261 -0.00273 0.00000 -0.04466 -0.04474 -0.84734 D54 -2.67485 -0.00109 0.00000 -0.02522 -0.02531 -2.70016 D55 -2.56208 -0.00102 0.00000 -0.03012 -0.03024 -2.59231 D56 -2.43953 0.00134 0.00000 0.00977 0.00965 -2.42988 D57 1.22366 -0.00192 0.00000 -0.03213 -0.03241 1.19125 D58 -0.64858 -0.00028 0.00000 -0.01270 -0.01298 -0.66157 D59 -0.53581 -0.00021 0.00000 -0.01760 -0.01791 -0.55372 D60 -1.51454 -0.00050 0.00000 -0.00895 -0.00875 -1.52329 D61 -0.66928 -0.00152 0.00000 -0.05147 -0.05129 -0.72057 D62 -1.58807 -0.00170 0.00000 -0.01868 -0.01772 -1.60578 D63 -2.32260 0.00283 0.00000 0.03728 0.03524 -2.28736 D64 0.57147 0.00048 0.00000 -0.00179 -0.00154 0.56993 D65 1.41674 -0.00055 0.00000 -0.04431 -0.04409 1.37265 D66 0.49795 -0.00073 0.00000 -0.01152 -0.01051 0.48744 D67 -0.23659 0.00380 0.00000 0.04444 0.04245 -0.19414 D68 2.63171 0.00006 0.00000 0.00376 0.00413 2.63585 D69 -2.80621 -0.00097 0.00000 -0.03876 -0.03842 -2.84462 D70 2.55819 -0.00114 0.00000 -0.00597 -0.00484 2.55335 D71 1.82365 0.00339 0.00000 0.04999 0.04812 1.87177 D72 2.44926 0.00161 0.00000 0.01246 0.01233 2.46159 D73 0.95988 0.00199 0.00000 0.02444 0.02422 0.98410 D74 2.92339 0.00208 0.00000 0.02177 0.02151 2.94490 D75 0.35135 -0.00022 0.00000 -0.00106 -0.00101 0.35035 D76 -1.13803 0.00016 0.00000 0.01092 0.01088 -1.12715 D77 0.82548 0.00025 0.00000 0.00826 0.00817 0.83365 D78 -1.68176 -0.00014 0.00000 -0.00444 -0.00418 -1.68594 D79 3.11205 0.00024 0.00000 0.00754 0.00770 3.11976 D80 -1.20763 0.00032 0.00000 0.00488 0.00500 -1.20263 D81 -0.47898 0.00100 0.00000 0.00406 0.00398 -0.47500 D82 1.38096 0.00061 0.00000 0.00873 0.00860 1.38956 D83 -1.20015 0.00025 0.00000 -0.01073 -0.01123 -1.21138 D84 -2.99246 -0.00060 0.00000 -0.01225 -0.01224 -3.00471 D85 -1.13252 -0.00100 0.00000 -0.00759 -0.00762 -1.14015 D86 2.56955 -0.00135 0.00000 -0.02705 -0.02745 2.54210 D87 2.17011 0.00038 0.00000 -0.01847 -0.01798 2.15212 D88 -2.25314 -0.00001 0.00000 -0.01380 -0.01336 -2.26650 D89 1.44894 -0.00037 0.00000 -0.03326 -0.03319 1.41575 D90 0.07741 0.00220 0.00000 0.05898 0.05885 0.13626 D91 1.12010 0.00000 0.00000 0.00529 0.00526 1.12536 D92 2.44146 -0.00231 0.00000 -0.02302 -0.02313 2.41832 D93 0.04393 -0.00060 0.00000 -0.01465 -0.01472 0.02921 D94 1.90074 -0.00097 0.00000 -0.01205 -0.01213 1.88861 D95 -1.61775 -0.00188 0.00000 -0.04740 -0.04743 -1.66519 D96 -0.89997 0.00049 0.00000 -0.00717 -0.00721 -0.90718 D97 0.95684 0.00012 0.00000 -0.00457 -0.00462 0.95221 D98 -2.56165 -0.00079 0.00000 -0.03992 -0.03992 -2.60158 D99 -1.88103 0.00018 0.00000 -0.00540 -0.00540 -1.88643 D100 -0.02422 -0.00019 0.00000 -0.00281 -0.00281 -0.02704 D101 2.74047 -0.00111 0.00000 -0.03815 -0.03812 2.70236 D102 1.68893 0.00084 0.00000 0.03082 0.03072 1.71965 D103 -2.73745 0.00048 0.00000 0.03342 0.03331 -2.70414 D104 0.02725 -0.00044 0.00000 -0.00192 -0.00199 0.02525 D105 -1.91742 0.00095 0.00000 0.00613 0.00620 -1.91121 D106 1.19730 0.00083 0.00000 0.01073 0.01101 1.20831 D107 0.05141 0.00019 0.00000 0.00109 0.00109 0.05250 D108 -3.11706 0.00007 0.00000 0.00569 0.00590 -3.11116 D109 2.79083 -0.00008 0.00000 -0.03253 -0.03256 2.75828 D110 -0.37764 -0.00019 0.00000 -0.02793 -0.02775 -0.40539 D111 1.94462 0.00017 0.00000 0.00761 0.00756 1.95218 D112 -1.21722 0.00029 0.00000 0.00661 0.00653 -1.21069 D113 -0.01060 0.00015 0.00000 0.00382 0.00385 -0.00676 D114 3.11074 0.00027 0.00000 0.00282 0.00282 3.11356 D115 -2.80077 0.00083 0.00000 0.03701 0.03701 -2.76375 D116 0.32058 0.00094 0.00000 0.03602 0.03598 0.35656 D117 -0.97953 0.00015 0.00000 -0.01978 -0.01995 -0.99948 D118 0.04319 -0.00008 0.00000 -0.00361 -0.00362 0.03957 D119 2.17817 0.00004 0.00000 -0.01902 -0.01917 2.15900 D120 -3.08229 -0.00019 0.00000 -0.00285 -0.00284 -3.08513 D121 -0.05819 -0.00005 0.00000 0.00163 0.00163 -0.05656 D122 3.10438 0.00006 0.00000 -0.00139 -0.00165 3.10273 Item Value Threshold Converged? Maximum Force 0.009089 0.000450 NO RMS Force 0.001523 0.000300 NO Maximum Displacement 0.087994 0.001800 NO RMS Displacement 0.013613 0.001200 NO Predicted change in Energy=-4.648720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076290 0.702741 -0.917057 2 6 0 1.432886 -0.550517 -0.417045 3 6 0 0.413294 -1.375819 0.053614 4 6 0 -0.762745 -0.724559 0.723545 5 6 0 -1.264407 0.488430 -0.038103 6 6 0 -0.280578 0.992311 -1.059518 7 1 0 1.839609 1.374330 -1.336637 8 1 0 2.441072 -0.951340 -0.597651 9 1 0 0.625941 -2.411803 0.361145 10 1 0 -1.597699 -1.469813 0.823817 11 1 0 -0.450626 -0.431301 1.762736 12 1 0 -1.591417 1.308836 0.645547 13 1 0 -2.143966 0.158277 -0.658878 14 1 0 -0.586678 1.916499 -1.575952 15 6 0 -0.723923 -0.516796 -2.517790 16 6 0 -0.337601 -1.753416 -1.961514 17 6 0 -1.583150 -2.494489 -1.629298 18 8 0 -2.699413 -1.702325 -1.976433 19 6 0 -2.212976 -0.512499 -2.563157 20 8 0 -3.044925 0.275502 -2.963688 21 8 0 -1.826881 -3.594955 -1.161424 22 1 0 -0.135404 0.096212 -3.200939 23 1 0 0.611378 -2.272596 -2.110611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395646 0.000000 3 C 2.387923 1.393632 0.000000 4 C 2.847949 2.480330 1.502004 0.000000 5 C 2.509453 2.915202 2.509685 1.517602 0.000000 6 C 1.394718 2.393544 2.707132 2.521794 1.505027 7 H 1.099879 2.171660 3.395657 3.927077 3.479357 8 H 2.168095 1.099871 2.171684 3.472958 4.014550 9 H 3.396616 2.172815 1.101389 2.215079 3.484848 10 H 3.860162 3.401366 2.155491 1.123657 2.165342 11 H 3.286155 2.883276 2.135315 1.123983 2.179717 12 H 3.150515 3.705766 3.402443 2.197152 1.116861 13 H 3.276148 3.654415 3.066052 2.144357 1.126050 14 H 2.161670 3.392326 3.807202 3.506263 2.205375 15 C 2.700070 3.010995 2.939949 3.248219 2.729734 16 C 3.020378 2.639503 2.183383 2.906688 3.095861 17 C 4.219264 3.787487 2.840670 3.056401 3.395778 18 O 4.600277 4.564455 3.730502 3.463609 3.258186 19 C 3.873722 4.230786 3.806587 3.598687 2.877072 20 O 4.621217 5.217135 4.877526 4.450186 3.431419 21 O 5.192139 4.522033 3.379240 3.595089 4.272267 22 H 2.655597 3.260040 3.613870 4.058177 3.381126 23 H 3.239343 2.551195 2.351025 3.509569 3.929011 6 7 8 9 10 6 C 0.000000 7 H 2.172079 0.000000 8 H 3.376164 2.513285 0.000000 9 H 3.798428 4.323223 2.519314 0.000000 10 H 3.368058 4.956995 4.312894 2.458859 0.000000 11 H 3.165550 4.255772 3.768791 2.654400 1.809932 12 H 2.173875 3.962989 4.786951 4.340589 2.784369 13 H 2.080466 4.219836 4.717794 3.913840 2.268804 14 H 1.102055 2.497617 4.283556 4.894588 4.271787 15 C 2.144881 3.397524 3.727326 3.701547 3.583024 16 C 2.890652 3.861801 3.197573 2.599352 3.070235 17 C 3.765517 5.173847 4.431701 2.974691 2.658561 18 O 3.735312 5.520676 5.374905 4.126210 3.018151 19 C 2.873942 4.635506 5.071091 4.496482 3.573039 20 O 3.432389 5.264351 6.099135 5.634837 4.414270 21 O 4.841947 6.177996 5.051927 3.120000 2.917178 22 H 2.325888 3.001647 3.809555 4.422469 4.559540 23 H 3.544010 3.925259 2.717084 2.475716 3.759701 11 12 13 14 15 11 H 0.000000 12 H 2.361692 0.000000 13 H 3.013175 1.824999 0.000000 14 H 4.083812 2.512730 2.521411 0.000000 15 C 4.290094 3.753955 2.434707 2.612818 0.000000 16 C 3.953581 4.212624 2.935027 3.698510 1.409935 17 C 4.128590 4.431734 2.879826 4.522457 2.332158 18 O 4.544660 4.143613 2.346553 4.209503 2.366666 19 C 4.671812 3.741574 2.020144 3.085360 1.489750 20 O 5.437743 4.025797 2.477421 3.265220 2.492712 21 O 4.522554 5.231420 3.799980 5.664456 3.539959 22 H 5.001570 4.287876 3.240408 2.481466 1.090333 23 H 4.418262 5.027461 3.950772 4.389729 2.243136 16 17 18 19 20 16 C 0.000000 17 C 1.486926 0.000000 18 O 2.362411 1.412115 0.000000 19 C 2.327849 2.279706 1.412994 0.000000 20 O 3.528522 3.404444 2.237376 1.213883 0.000000 21 O 2.499873 1.220384 2.237767 3.408147 4.439846 22 H 2.235662 3.358237 3.362780 2.256900 2.924679 23 H 1.091943 2.257621 3.362224 3.358529 4.537521 21 22 23 21 O 0.000000 22 H 4.543725 0.000000 23 H 2.931671 2.712517 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 -2.341928 -0.750629 -0.625697 2 6 0 -2.332284 0.643948 -0.679462 3 6 0 -1.421000 1.318595 0.130862 4 6 0 -1.099553 0.722271 1.471416 5 6 0 -0.855807 -0.773741 1.396249 6 6 0 -1.343801 -1.387367 0.111558 7 1 0 -3.014692 -1.329799 -1.275070 8 1 0 -2.860451 1.169660 -1.488401 9 1 0 -1.299181 2.410318 0.051127 10 1 0 -0.188986 1.224570 1.897056 11 1 0 -1.957031 0.943744 2.163527 12 1 0 -1.269394 -1.312471 2.282867 13 1 0 0.258206 -0.933663 1.358982 14 1 0 -1.247385 -2.483987 0.060059 15 6 0 0.321892 -0.724309 -1.065871 16 6 0 0.274853 0.684643 -1.089526 17 6 0 1.391764 1.176272 -0.239961 18 8 0 2.090740 0.070126 0.291022 19 6 0 1.495476 -1.101048 -0.229138 20 8 0 2.001221 -2.156631 0.092544 21 8 0 1.818051 2.279327 0.061511 22 1 0 -0.065878 -1.396496 -1.831786 23 1 0 -0.172971 1.313743 -1.861553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2306455 0.8686349 0.6661629 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3444763943 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.402444509094E-01 A.U. after 15 cycles Convg = 0.2868D-08 -V/T = 0.9997 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 -0.000308224 0.000947314 -0.005061101 2 6 -0.001633701 -0.003607440 -0.003817292 3 6 -0.002154000 0.005856638 0.011289924 4 6 0.003447497 -0.004386089 -0.004633020 5 6 0.004877473 -0.005872802 -0.016295122 6 6 -0.000575542 0.008487945 0.021178814 7 1 -0.000099583 -0.001024946 -0.001731532 8 1 0.001383656 0.001556991 0.003866905 9 1 -0.001162291 -0.000860504 -0.002436113 10 1 0.000061222 -0.000070745 0.000624723 11 1 0.000387356 -0.000077265 -0.000403159 12 1 0.002453771 0.000140040 0.000936301 13 1 -0.010133266 0.006724009 0.015609886 14 1 -0.001178872 -0.001960849 -0.003438054 15 6 0.007028189 -0.004047755 -0.001964525 16 6 0.000372837 0.002693297 0.004108642 17 6 -0.000793933 0.000024096 -0.001119089 18 8 0.003335403 -0.001227365 -0.003151135 19 6 0.008038721 -0.008524058 0.001015724 20 8 -0.010948604 0.007553593 -0.006225458 21 8 -0.000436067 0.000919735 0.000711010 22 1 -0.000423758 -0.001488613 -0.004869600 23 1 -0.001538286 -0.001755226 -0.004196728 ------------------------------------------------------------------- Cartesian Forces: Max 0.021178814 RMS 0.005505301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010758340 RMS 0.001348279 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 16 17 18 Eigenvalues --- -0.05667 -0.00599 0.00347 0.00383 0.00693 Eigenvalues --- 0.00718 0.00762 0.00850 0.00973 0.01037 Eigenvalues --- 0.01188 0.01394 0.01466 0.01656 0.01794 Eigenvalues --- 0.01912 0.02090 0.02291 0.02417 0.02646 Eigenvalues --- 0.02757 0.02953 0.03133 0.03317 0.03471 Eigenvalues --- 0.03620 0.03980 0.04388 0.05015 0.05328 Eigenvalues --- 0.05618 0.06343 0.07593 0.07709 0.08524 Eigenvalues --- 0.09498 0.09670 0.11277 0.13178 0.13261 Eigenvalues --- 0.16590 0.17472 0.18464 0.22443 0.25000 Eigenvalues --- 0.27696 0.28726 0.30342 0.31473 0.32321 Eigenvalues --- 0.33881 0.34405 0.34889 0.35192 0.35804 Eigenvalues --- 0.36917 0.41699 0.57334 0.64278 0.66995 Eigenvalues --- 0.77259 0.85122 1.212691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D109 D110 D102 1 0.46079 0.37348 0.19590 0.19059 -0.18990 D103 A48 D98 D101 D95 1 -0.18712 -0.18645 0.16797 0.15254 0.14368 RFO step: Lambda0=2.346759449D-04 Lambda=-1.42369398D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.282 Iteration 1 RMS(Cart)= 0.01071326 RMS(Int)= 0.00055269 Iteration 2 RMS(Cart)= 0.00026014 RMS(Int)= 0.00043762 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00043762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63739 0.00143 0.00000 -0.00131 -0.00134 2.63605 R2 2.63563 -0.00074 0.00000 -0.00198 -0.00197 2.63366 R3 2.07847 -0.00003 0.00000 -0.00008 -0.00008 2.07839 R4 2.63358 -0.00027 0.00000 0.00110 0.00105 2.63463 R5 2.07846 0.00007 0.00000 -0.00063 -0.00063 2.07782 R6 2.83838 -0.00632 0.00000 -0.03074 -0.03100 2.80738 R7 2.08132 -0.00010 0.00000 0.00134 0.00134 2.08267 R8 4.12600 0.00024 0.00000 -0.00697 -0.00736 4.11864 R9 4.44279 0.00175 0.00000 0.03049 0.03032 4.47312 R10 2.86785 0.00141 0.00000 0.00946 0.00968 2.87753 R11 2.12340 0.00006 0.00000 0.00076 0.00076 2.12416 R12 2.12402 -0.00029 0.00000 0.00139 0.00139 2.12541 R13 2.84409 -0.00414 0.00000 -0.01061 -0.01079 2.83330 R14 2.11056 -0.00004 0.00000 0.00215 0.00215 2.11271 R15 2.12793 0.00043 0.00000 0.00461 0.00556 2.13348 R16 2.08258 0.00029 0.00000 0.00072 0.00072 2.08330 R17 4.05324 0.00222 0.00000 0.00002 -0.00033 4.05290 R18 4.39529 0.00346 0.00000 0.04790 0.04759 4.44288 R19 4.60093 0.00280 0.00000 0.08717 0.08810 4.68903 R20 4.43434 0.00134 0.00000 0.03831 0.03924 4.47358 R21 3.81752 0.00111 0.00000 0.06224 0.06337 3.88089 R22 4.68165 0.00506 0.00000 0.03842 0.03840 4.72005 R23 2.66439 -0.00087 0.00000 0.00218 0.00202 2.66641 R24 2.81522 0.00126 0.00000 -0.00043 -0.00113 2.81409 R25 2.06043 0.00047 0.00000 0.00142 0.00161 2.06204 R26 2.80988 -0.00076 0.00000 -0.00825 -0.00850 2.80138 R27 2.06347 -0.00040 0.00000 -0.00034 -0.00022 2.06325 R28 2.66851 -0.00198 0.00000 -0.00965 -0.00974 2.65877 R29 2.30619 -0.00047 0.00000 0.00028 0.00028 2.30647 R30 2.67017 -0.00042 0.00000 -0.00974 -0.01148 2.65869 R31 2.29391 0.01076 0.00000 0.01652 0.01585 2.30975 A1 2.06191 -0.00043 0.00000 0.00234 0.00232 2.06423 A2 2.10326 0.00011 0.00000 -0.00137 -0.00137 2.10189 A3 2.10532 0.00040 0.00000 -0.00051 -0.00049 2.10483 A4 2.05538 -0.00036 0.00000 -0.00211 -0.00224 2.05314 A5 2.09743 0.00010 0.00000 0.00486 0.00488 2.10231 A6 2.10629 0.00050 0.00000 0.00079 0.00077 2.10706 A7 2.05635 0.00049 0.00000 0.00687 0.00683 2.06317 A8 2.10607 -0.00006 0.00000 -0.00449 -0.00457 2.10149 A9 1.61314 -0.00050 0.00000 -0.00437 -0.00434 1.60880 A10 1.42362 -0.00039 0.00000 -0.00165 -0.00154 1.42208 A11 2.02025 0.00010 0.00000 0.00481 0.00481 2.02507 A12 1.78991 -0.00012 0.00000 -0.00264 -0.00275 1.78716 A13 2.26783 -0.00040 0.00000 -0.00586 -0.00601 2.26182 A14 1.73294 -0.00051 0.00000 -0.00852 -0.00848 1.72446 A15 1.45250 -0.00038 0.00000 -0.00997 -0.00996 1.44254 A16 1.96226 0.00129 0.00000 0.00473 0.00498 1.96723 A17 1.91138 0.00037 0.00000 0.01055 0.01059 1.92196 A18 1.88397 -0.00135 0.00000 -0.00590 -0.00610 1.87787 A19 1.90633 -0.00040 0.00000 -0.00074 -0.00098 1.90535 A20 1.92545 -0.00013 0.00000 -0.00664 -0.00664 1.91881 A21 1.87222 0.00017 0.00000 -0.00225 -0.00218 1.87004 A22 1.97373 -0.00067 0.00000 -0.00180 -0.00220 1.97153 A23 1.95703 0.00027 0.00000 -0.00450 -0.00458 1.95245 A24 1.87605 -0.00011 0.00000 0.01095 0.01109 1.88714 A25 1.94002 -0.00110 0.00000 -0.01068 -0.01062 1.92940 A26 1.80763 0.00269 0.00000 0.02304 0.02335 1.83097 A27 1.90088 -0.00089 0.00000 -0.01472 -0.01503 1.88585 A28 2.09108 0.00126 0.00000 0.00431 0.00446 2.09553 A29 2.08540 -0.00036 0.00000 0.00384 0.00358 2.08898 A30 1.69558 -0.00121 0.00000 -0.01311 -0.01322 1.68235 A31 1.52411 -0.00118 0.00000 -0.01294 -0.01301 1.51109 A32 2.00119 0.00027 0.00000 0.00329 0.00311 2.00430 A33 1.66166 -0.00046 0.00000 0.00542 0.00538 1.66704 A34 2.13727 -0.00078 0.00000 0.00151 0.00143 2.13870 A35 1.78648 -0.00066 0.00000 -0.01559 -0.01545 1.77103 A36 1.47965 -0.00064 0.00000 -0.01126 -0.01111 1.46854 A37 1.61744 -0.00237 0.00000 -0.04012 -0.04055 1.57689 A38 2.38461 -0.00217 0.00000 -0.05105 -0.05197 2.33263 A39 2.27012 -0.00243 0.00000 -0.05261 -0.05331 2.21681 A40 2.47037 -0.00046 0.00000 -0.02060 -0.02257 2.44781 A41 1.03504 -0.00048 0.00000 -0.02060 -0.02093 1.01411 A42 1.06434 0.00212 0.00000 -0.00826 -0.00858 1.05576 A43 0.96316 0.00091 0.00000 -0.01075 -0.01140 0.95176 A44 0.93524 -0.00039 0.00000 -0.00522 -0.00527 0.92997 A45 1.86734 -0.00024 0.00000 -0.00668 -0.00657 1.86078 A46 1.79802 -0.00042 0.00000 -0.00468 -0.00469 1.79333 A47 1.67274 0.00003 0.00000 -0.00171 -0.00161 1.67113 A48 2.26179 -0.00017 0.00000 0.01376 0.01372 2.27551 A49 1.86337 -0.00044 0.00000 -0.00042 -0.00051 1.86286 A50 2.20485 0.00056 0.00000 -0.00180 -0.00196 2.20289 A51 2.11625 -0.00015 0.00000 -0.00547 -0.00544 2.11081 A52 1.88251 0.00003 0.00000 0.00582 0.00575 1.88825 A53 1.73967 -0.00021 0.00000 -0.00329 -0.00316 1.73651 A54 1.87105 0.00001 0.00000 0.00022 0.00006 1.87110 A55 2.21589 0.00012 0.00000 -0.00579 -0.00589 2.20999 A56 2.11944 -0.00048 0.00000 -0.00453 -0.00464 2.11480 A57 1.90462 0.00073 0.00000 -0.00285 -0.00319 1.90143 A58 2.34952 0.00027 0.00000 0.00181 0.00198 2.35150 A59 2.02888 -0.00099 0.00000 0.00106 0.00124 2.03011 A60 1.69074 0.00043 0.00000 0.00849 0.00859 1.69933 A61 1.87792 0.00002 0.00000 0.00932 0.00963 1.88755 A62 1.90607 -0.00031 0.00000 -0.00578 -0.00554 1.90053 A63 2.34195 0.00161 0.00000 0.01580 0.01600 2.35795 A64 2.03498 -0.00131 0.00000 -0.01000 -0.01045 2.02454 D1 -0.12703 0.00101 0.00000 0.01872 0.01878 -0.10825 D2 2.78216 0.00221 0.00000 0.03560 0.03570 2.81787 D3 -3.09911 0.00039 0.00000 0.01573 0.01577 -3.08333 D4 -0.18991 0.00158 0.00000 0.03261 0.03269 -0.15722 D5 0.64545 -0.00225 0.00000 -0.02140 -0.02148 0.62397 D6 -2.99871 0.00041 0.00000 0.00490 0.00490 -2.99381 D7 -1.10355 -0.00126 0.00000 -0.02083 -0.02078 -1.12433 D8 -1.55938 -0.00097 0.00000 -0.01603 -0.01601 -1.57540 D9 -2.66587 -0.00165 0.00000 -0.01850 -0.01855 -2.68442 D10 -0.02685 0.00100 0.00000 0.00780 0.00783 -0.01902 D11 1.86832 -0.00067 0.00000 -0.01793 -0.01786 1.85046 D12 1.41248 -0.00037 0.00000 -0.01313 -0.01308 1.39940 D13 -0.59746 0.00066 0.00000 -0.00428 -0.00414 -0.60160 D14 3.03043 -0.00058 0.00000 -0.02192 -0.02181 3.00862 D15 1.24501 0.00034 0.00000 -0.00844 -0.00845 1.23656 D16 1.68824 0.00011 0.00000 -0.01021 -0.01023 1.67802 D17 2.77777 -0.00049 0.00000 -0.02181 -0.02168 2.75608 D18 0.12247 -0.00173 0.00000 -0.03945 -0.03935 0.08312 D19 -1.66295 -0.00081 0.00000 -0.02597 -0.02599 -1.68894 D20 -1.21972 -0.00104 0.00000 -0.02775 -0.02777 -1.24748 D21 0.78371 -0.00068 0.00000 -0.01177 -0.01180 0.77192 D22 2.90629 -0.00007 0.00000 -0.00212 -0.00209 2.90419 D23 -1.34399 -0.00041 0.00000 -0.00240 -0.00243 -1.34642 D24 -2.82052 0.00045 0.00000 0.00238 0.00246 -2.81806 D25 -0.69794 0.00106 0.00000 0.01203 0.01216 -0.68578 D26 1.33497 0.00071 0.00000 0.01176 0.01182 1.34679 D27 -0.95440 -0.00018 0.00000 -0.00729 -0.00725 -0.96166 D28 1.16817 0.00043 0.00000 0.00235 0.00245 1.17062 D29 -3.08210 0.00009 0.00000 0.00208 0.00211 -3.07999 D30 -1.01459 -0.00029 0.00000 -0.01174 -0.01172 -1.02631 D31 1.10798 0.00032 0.00000 -0.00210 -0.00202 1.10597 D32 3.14089 -0.00002 0.00000 -0.00237 -0.00236 3.13854 D33 -1.05968 -0.00051 0.00000 0.00186 0.00181 -1.05786 D34 -3.00964 -0.00044 0.00000 0.00116 0.00128 -3.00836 D35 1.02091 -0.00016 0.00000 0.00732 0.00723 1.02814 D36 -0.92906 -0.00009 0.00000 0.00662 0.00670 -0.92236 D37 3.10088 -0.00026 0.00000 0.00869 0.00863 3.10951 D38 1.15091 -0.00019 0.00000 0.00799 0.00810 1.15901 D39 -0.27239 -0.00047 0.00000 0.01147 0.01144 -0.26095 D40 -2.48275 0.00136 0.00000 0.03127 0.03136 -2.45139 D41 1.71181 0.00237 0.00000 0.04499 0.04547 1.75728 D42 -2.39784 -0.00151 0.00000 -0.00457 -0.00473 -2.40256 D43 1.67498 0.00031 0.00000 0.01523 0.01520 1.69018 D44 -0.41364 0.00132 0.00000 0.02896 0.02931 -0.38434 D45 1.83157 -0.00141 0.00000 0.00251 0.00238 1.83396 D46 -0.37879 0.00042 0.00000 0.02231 0.02231 -0.35648 D47 -2.46741 0.00143 0.00000 0.03603 0.03641 -2.43100 D48 -0.40464 0.00129 0.00000 0.00279 0.00294 -0.40171 D49 -3.06669 -0.00105 0.00000 -0.02243 -0.02233 -3.08902 D50 1.36367 -0.00015 0.00000 -0.00840 -0.00839 1.35528 D51 1.47152 0.00004 0.00000 -0.01085 -0.01076 1.46076 D52 1.81471 0.00020 0.00000 -0.01360 -0.01360 1.80111 D53 -0.84734 -0.00214 0.00000 -0.03882 -0.03887 -0.88621 D54 -2.70016 -0.00123 0.00000 -0.02479 -0.02493 -2.72509 D55 -2.59231 -0.00104 0.00000 -0.02725 -0.02730 -2.61962 D56 -2.42988 0.00014 0.00000 -0.02299 -0.02333 -2.45321 D57 1.19125 -0.00220 0.00000 -0.04821 -0.04860 1.14266 D58 -0.66157 -0.00129 0.00000 -0.03418 -0.03466 -0.69622 D59 -0.55372 -0.00110 0.00000 -0.03664 -0.03703 -0.59075 D60 -1.52329 0.00044 0.00000 -0.00007 -0.00042 -1.52371 D61 -0.72057 -0.00170 0.00000 -0.04431 -0.04255 -0.76313 D62 -1.60578 0.00091 0.00000 0.01657 0.01521 -1.59057 D63 -2.28736 -0.00024 0.00000 0.06211 0.06077 -2.22659 D64 0.56993 0.00098 0.00000 0.01448 0.01455 0.58448 D65 1.37265 -0.00116 0.00000 -0.02976 -0.02759 1.34506 D66 0.48744 0.00145 0.00000 0.03112 0.03018 0.51762 D67 -0.19414 0.00030 0.00000 0.07666 0.07574 -0.11840 D68 2.63585 0.00070 0.00000 0.00738 0.00731 2.64315 D69 -2.84462 -0.00144 0.00000 -0.03686 -0.03483 -2.87945 D70 2.55335 0.00117 0.00000 0.02402 0.02294 2.57629 D71 1.87177 0.00002 0.00000 0.06956 0.06850 1.94027 D72 2.46159 0.00130 0.00000 0.01241 0.01233 2.47392 D73 0.98410 0.00122 0.00000 0.01145 0.01130 0.99541 D74 2.94490 0.00046 0.00000 0.00648 0.00634 2.95124 D75 0.35035 0.00032 0.00000 0.00929 0.00911 0.35946 D76 -1.12715 0.00024 0.00000 0.00833 0.00809 -1.11906 D77 0.83365 -0.00052 0.00000 0.00336 0.00313 0.83678 D78 -1.68594 0.00032 0.00000 0.00757 0.00760 -1.67833 D79 3.11976 0.00023 0.00000 0.00662 0.00658 3.12633 D80 -1.20263 -0.00053 0.00000 0.00165 0.00162 -1.20102 D81 -0.47500 0.00043 0.00000 -0.00882 -0.00863 -0.48364 D82 1.38956 0.00015 0.00000 -0.01528 -0.01504 1.37452 D83 -1.21138 -0.00078 0.00000 -0.03027 -0.03026 -1.24163 D84 -3.00471 0.00080 0.00000 0.00769 0.00744 -2.99727 D85 -1.14015 0.00052 0.00000 0.00122 0.00103 -1.13912 D86 2.54210 -0.00041 0.00000 -0.01376 -0.01419 2.52791 D87 2.15212 0.00037 0.00000 0.01061 0.01090 2.16303 D88 -2.26650 0.00009 0.00000 0.00414 0.00450 -2.26200 D89 1.41575 -0.00084 0.00000 -0.01084 -0.01072 1.40503 D90 0.13626 0.00204 0.00000 0.05157 0.05009 0.18635 D91 1.12536 -0.00050 0.00000 0.00802 0.00843 1.13379 D92 2.41832 0.00211 0.00000 0.01329 0.01395 2.43227 D93 0.02921 -0.00023 0.00000 -0.00603 -0.00601 0.02319 D94 1.88861 -0.00045 0.00000 -0.00721 -0.00716 1.88145 D95 -1.66519 -0.00147 0.00000 -0.03370 -0.03373 -1.69892 D96 -0.90718 0.00015 0.00000 -0.00067 -0.00064 -0.90782 D97 0.95221 -0.00007 0.00000 -0.00186 -0.00178 0.95043 D98 -2.60158 -0.00110 0.00000 -0.02835 -0.02836 -2.62993 D99 -1.88643 0.00054 0.00000 0.00232 0.00230 -1.88414 D100 -0.02704 0.00032 0.00000 0.00113 0.00115 -0.02589 D101 2.70236 -0.00070 0.00000 -0.02536 -0.02542 2.67693 D102 1.71965 0.00071 0.00000 0.02063 0.02073 1.74038 D103 -2.70414 0.00048 0.00000 0.01945 0.01958 -2.68456 D104 0.02525 -0.00054 0.00000 -0.00704 -0.00699 0.01826 D105 -1.91121 0.00028 0.00000 0.00336 0.00324 -1.90797 D106 1.20831 -0.00028 0.00000 0.00409 0.00429 1.21260 D107 0.05250 -0.00033 0.00000 -0.00618 -0.00619 0.04631 D108 -3.11116 -0.00089 0.00000 -0.00545 -0.00514 -3.11630 D109 2.75828 -0.00025 0.00000 -0.02227 -0.02242 2.73586 D110 -0.40539 -0.00081 0.00000 -0.02154 -0.02137 -0.42676 D111 1.95218 -0.00027 0.00000 0.00922 0.00915 1.96133 D112 -1.21069 0.00008 0.00000 0.01063 0.01046 -1.20023 D113 -0.00676 -0.00022 0.00000 0.00412 0.00413 -0.00263 D114 3.11356 0.00013 0.00000 0.00553 0.00544 3.11900 D115 -2.76375 0.00057 0.00000 0.02928 0.02940 -2.73436 D116 0.35656 0.00092 0.00000 0.03069 0.03071 0.38727 D117 -0.99948 -0.00012 0.00000 -0.02255 -0.02294 -1.02242 D118 0.03957 0.00004 0.00000 -0.00761 -0.00768 0.03189 D119 2.15900 -0.00041 0.00000 -0.02369 -0.02400 2.13500 D120 -3.08513 -0.00025 0.00000 -0.00875 -0.00874 -3.09387 D121 -0.05656 0.00018 0.00000 0.00843 0.00848 -0.04808 D122 3.10273 0.00059 0.00000 0.00748 0.00729 3.11002 Item Value Threshold Converged? Maximum Force 0.010758 0.000450 NO RMS Force 0.001348 0.000300 NO Maximum Displacement 0.054555 0.001800 NO RMS Displacement 0.010773 0.001200 NO Predicted change in Energy=-3.757614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070036 0.698147 -0.923323 2 6 0 1.429947 -0.548962 -0.412411 3 6 0 0.409525 -1.373518 0.059401 4 6 0 -0.760541 -0.736683 0.716966 5 6 0 -1.265245 0.486196 -0.037043 6 6 0 -0.286114 0.991690 -1.053768 7 1 0 1.831013 1.362862 -1.357731 8 1 0 2.444130 -0.943785 -0.569026 9 1 0 0.624456 -2.412982 0.355953 10 1 0 -1.598302 -1.479160 0.818910 11 1 0 -0.448391 -0.444111 1.757135 12 1 0 -1.568803 1.307812 0.657741 13 1 0 -2.172836 0.180360 -0.634842 14 1 0 -0.598186 1.907789 -1.581724 15 6 0 -0.716185 -0.513217 -2.520072 16 6 0 -0.332529 -1.748061 -1.955358 17 6 0 -1.576014 -2.484406 -1.625009 18 8 0 -2.683621 -1.695357 -1.985761 19 6 0 -2.204512 -0.508232 -2.569377 20 8 0 -3.054902 0.273067 -2.969811 21 8 0 -1.824543 -3.580050 -1.148040 22 1 0 -0.129712 0.086520 -3.217964 23 1 0 0.609412 -2.275011 -2.120137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394937 0.000000 3 C 2.386173 1.394188 0.000000 4 C 2.846103 2.471633 1.485600 0.000000 5 C 2.506781 2.911445 2.504535 1.522725 0.000000 6 C 1.393673 2.393703 2.705045 2.519495 1.499317 7 H 1.099837 2.170151 3.393621 3.927927 3.478444 8 H 2.170162 1.099536 2.172373 3.459275 4.010899 9 H 3.393261 2.171122 1.102100 2.204206 3.482908 10 H 3.859543 3.398781 2.149275 1.124058 2.169379 11 H 3.285610 2.871599 2.117102 1.124717 2.179862 12 H 3.136068 3.685829 3.385458 2.199263 1.118001 13 H 3.296595 3.682585 3.092749 2.159382 1.128990 14 H 2.163259 3.393559 3.804701 3.507645 2.202711 15 C 2.684696 3.008221 2.942961 3.245046 2.732348 16 C 3.002702 2.631510 2.179490 2.889186 3.088979 17 C 4.197927 3.775200 2.830843 3.033872 3.382704 18 O 4.576852 4.550943 3.722071 3.452828 3.250917 19 C 3.858433 4.226518 3.806886 3.596845 2.878163 20 O 4.624275 5.227800 4.887701 4.458252 3.442299 21 O 5.170305 4.507809 3.364187 3.563016 4.252233 22 H 2.660613 3.272232 3.628168 4.069310 3.401093 23 H 3.237933 2.562977 2.367071 3.506049 3.934194 6 7 8 9 10 6 C 0.000000 7 H 2.170804 0.000000 8 H 3.381608 2.513680 0.000000 9 H 3.795819 4.318506 2.515023 0.000000 10 H 3.366580 4.957323 4.307464 2.454996 0.000000 11 H 3.160543 4.261833 3.745314 2.644006 1.809389 12 H 2.162056 3.952709 4.762171 4.329638 2.791784 13 H 2.096062 4.236943 4.752305 3.941058 2.279800 14 H 1.102436 2.499626 4.291005 4.890656 4.270211 15 C 2.144704 3.370301 3.738924 3.698371 3.586081 16 C 2.884658 3.836133 3.206027 2.588455 3.061217 17 C 3.751453 5.145944 4.432851 2.961652 2.642680 18 O 3.719794 5.488993 5.372692 4.116064 3.015101 19 C 2.868290 4.610265 5.079466 4.493182 3.576406 20 O 3.442939 5.259146 6.122405 5.640323 4.421129 21 O 4.824568 6.151377 5.050417 3.101877 2.886835 22 H 2.351072 2.988973 3.834457 4.425965 4.572140 23 H 3.551119 3.912505 2.746688 2.479977 3.761033 11 12 13 14 15 11 H 0.000000 12 H 2.352280 0.000000 13 H 3.014171 1.818454 0.000000 14 H 4.086790 2.513419 2.521927 0.000000 15 C 4.286140 3.760532 2.481325 2.599171 0.000000 16 C 3.936536 4.206544 2.974777 3.684483 1.411004 17 C 4.107705 4.426276 2.904756 4.499933 2.329384 18 O 4.535542 4.153305 2.367319 4.182695 2.356639 19 C 4.669773 3.757184 2.053677 3.064784 1.489152 20 O 5.445389 4.054420 2.497742 3.261066 2.508009 21 O 4.490875 5.217034 3.811216 5.639894 3.537852 22 H 5.013456 4.310873 3.294796 2.492744 1.091186 23 H 4.416376 5.029696 3.996980 4.386798 2.240775 16 17 18 19 20 16 C 0.000000 17 C 1.482427 0.000000 18 O 2.351878 1.406958 0.000000 19 C 2.327770 2.278618 1.406918 0.000000 20 O 3.539122 3.405768 2.231792 1.222268 0.000000 21 O 2.496808 1.220534 2.234247 3.405971 4.436118 22 H 2.236290 3.352455 3.349009 2.253706 2.941619 23 H 1.091825 2.250574 3.346359 3.352833 4.543330 21 22 23 21 O 0.000000 22 H 4.538807 0.000000 23 H 2.927838 2.707094 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 -2.320212 -0.781388 -0.626136 2 6 0 -2.338273 0.612433 -0.678928 3 6 0 -1.436523 1.301992 0.130463 4 6 0 -1.101819 0.725717 1.458200 5 6 0 -0.844625 -0.774014 1.400325 6 6 0 -1.322877 -1.400659 0.124965 7 1 0 -2.973292 -1.372285 -1.284898 8 1 0 -2.890789 1.132880 -1.474441 9 1 0 -1.323380 2.394090 0.034836 10 1 0 -0.197783 1.238991 1.885723 11 1 0 -1.962906 0.940830 2.149027 12 1 0 -1.276392 -1.304965 2.284402 13 1 0 0.272204 -0.939237 1.404137 14 1 0 -1.199235 -2.494850 0.071825 15 6 0 0.327398 -0.726468 -1.067433 16 6 0 0.260057 0.682755 -1.089514 17 6 0 1.367250 1.188000 -0.243086 18 8 0 2.080557 0.092729 0.277593 19 6 0 1.505814 -1.086370 -0.231144 20 8 0 2.041414 -2.132097 0.105794 21 8 0 1.776803 2.295928 0.064265 22 1 0 -0.037101 -1.401567 -1.843364 23 1 0 -0.178672 1.301640 -1.874740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2323377 0.8722256 0.6684252 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6899453839 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.430431655587E-01 A.U. after 15 cycles Convg = 0.3471D-08 -V/T = 0.9997 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 0.002189174 0.001227517 -0.003879135 2 6 -0.000301754 -0.002208921 -0.003389041 3 6 0.005037916 -0.000967732 0.003961451 4 6 -0.006311045 0.002741027 -0.000472086 5 6 0.001863124 -0.006573424 -0.011681252 6 6 -0.001928594 0.006946100 0.014275331 7 1 -0.000049638 -0.000725977 -0.001439933 8 1 0.001109162 0.001402591 0.002944040 9 1 -0.000791260 -0.000845635 -0.001836365 10 1 0.000111768 -0.000072235 0.000309931 11 1 -0.000327809 0.000236169 0.000282328 12 1 0.002286510 -0.000243438 0.001475607 13 1 -0.006325624 0.005878840 0.014391897 14 1 -0.000759610 -0.001608650 -0.002737821 15 6 0.006326261 -0.000531214 -0.002476771 16 6 0.004033005 0.002747704 0.002922997 17 6 0.000189960 -0.003276664 0.000284188 18 8 -0.005043518 -0.003194578 -0.001444734 19 6 -0.002410983 0.003933256 -0.004825688 20 8 0.002737077 -0.002498526 -0.000726185 21 8 -0.000586638 0.000259002 0.000912504 22 1 -0.000263857 -0.001298130 -0.003505410 23 1 -0.000783627 -0.001327084 -0.003345851 ------------------------------------------------------------------- Cartesian Forces: Max 0.014391897 RMS 0.003994012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004259330 RMS 0.000926541 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 17 18 19 Eigenvalues --- -0.05806 -0.00374 0.00374 0.00424 0.00696 Eigenvalues --- 0.00735 0.00794 0.00848 0.00971 0.01050 Eigenvalues --- 0.01196 0.01381 0.01467 0.01659 0.01783 Eigenvalues --- 0.01925 0.02087 0.02246 0.02445 0.02633 Eigenvalues --- 0.02738 0.02946 0.03137 0.03311 0.03475 Eigenvalues --- 0.03597 0.04004 0.04404 0.05075 0.05343 Eigenvalues --- 0.05611 0.06314 0.07462 0.07696 0.08497 Eigenvalues --- 0.09427 0.09640 0.11259 0.13175 0.13248 Eigenvalues --- 0.16730 0.17659 0.18551 0.22314 0.25114 Eigenvalues --- 0.27639 0.28626 0.30221 0.31378 0.32319 Eigenvalues --- 0.33877 0.34405 0.34891 0.35190 0.35801 Eigenvalues --- 0.36909 0.41732 0.57310 0.64202 0.67003 Eigenvalues --- 0.77241 0.85391 1.212721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D109 D110 D102 1 0.45237 0.37111 0.19990 0.19316 -0.19110 A48 D103 D98 D101 D95 1 -0.18939 -0.18922 0.17428 0.15941 0.15396 RFO step: Lambda0=1.007414773D-06 Lambda=-1.03654641D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.01226160 RMS(Int)= 0.00046341 Iteration 2 RMS(Cart)= 0.00025769 RMS(Int)= 0.00035008 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00035008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63605 0.00155 0.00000 0.00332 0.00328 2.63933 R2 2.63366 0.00182 0.00000 -0.00104 -0.00100 2.63266 R3 2.07839 0.00010 0.00000 -0.00003 -0.00003 2.07836 R4 2.63463 0.00141 0.00000 -0.00306 -0.00314 2.63149 R5 2.07782 0.00010 0.00000 0.00024 0.00024 2.07806 R6 2.80738 0.00426 0.00000 0.03010 0.02997 2.83734 R7 2.08267 0.00015 0.00000 -0.00162 -0.00162 2.08104 R8 4.11864 -0.00052 0.00000 0.00713 0.00685 4.12549 R9 4.47312 0.00096 0.00000 0.02202 0.02191 4.49503 R10 2.87753 -0.00170 0.00000 -0.00537 -0.00526 2.87227 R11 2.12416 -0.00001 0.00000 -0.00166 -0.00166 2.12250 R12 2.12541 0.00023 0.00000 0.00055 0.00055 2.12596 R13 2.83330 -0.00064 0.00000 0.00120 0.00114 2.83444 R14 2.11271 0.00012 0.00000 0.00294 0.00294 2.11565 R15 2.13348 -0.00128 0.00000 -0.00472 -0.00407 2.12941 R16 2.08330 0.00019 0.00000 -0.00004 -0.00004 2.08326 R17 4.05290 0.00132 0.00000 0.03098 0.03071 4.08362 R18 4.44288 0.00263 0.00000 0.04725 0.04711 4.49000 R19 4.68903 0.00321 0.00000 0.09521 0.09585 4.78487 R20 4.47358 0.00266 0.00000 0.05130 0.05174 4.52532 R21 3.88089 0.00228 0.00000 0.08622 0.08700 3.96789 R22 4.72005 0.00094 0.00000 0.06676 0.06726 4.78731 R23 2.66641 0.00112 0.00000 -0.00331 -0.00334 2.66307 R24 2.81409 0.00229 0.00000 -0.00374 -0.00449 2.80960 R25 2.06204 0.00019 0.00000 0.00045 0.00052 2.06256 R26 2.80138 0.00380 0.00000 0.00820 0.00810 2.80948 R27 2.06325 0.00036 0.00000 0.00072 0.00078 2.06403 R28 2.65877 0.00267 0.00000 0.00598 0.00591 2.66468 R29 2.30647 0.00024 0.00000 -0.00044 -0.00044 2.30603 R30 2.65869 0.00313 0.00000 0.00559 0.00473 2.66342 R31 2.30975 -0.00253 0.00000 -0.01200 -0.01350 2.29626 A1 2.06423 -0.00048 0.00000 0.00239 0.00243 2.06666 A2 2.10189 0.00014 0.00000 -0.00162 -0.00164 2.10025 A3 2.10483 0.00038 0.00000 -0.00107 -0.00109 2.10374 A4 2.05314 -0.00031 0.00000 0.00469 0.00455 2.05769 A5 2.10231 -0.00005 0.00000 -0.00355 -0.00355 2.09877 A6 2.10706 0.00051 0.00000 0.00203 0.00203 2.10910 A7 2.06317 0.00000 0.00000 -0.00353 -0.00354 2.05963 A8 2.10149 0.00005 0.00000 0.01066 0.01068 2.11218 A9 1.60880 0.00006 0.00000 0.00602 0.00597 1.61478 A10 1.42208 0.00000 0.00000 0.01348 0.01347 1.43555 A11 2.02507 0.00041 0.00000 -0.00031 -0.00043 2.02463 A12 1.78716 -0.00072 0.00000 -0.01183 -0.01187 1.77529 A13 2.26182 -0.00070 0.00000 -0.01468 -0.01473 2.24709 A14 1.72446 -0.00037 0.00000 -0.00885 -0.00885 1.71561 A15 1.44254 -0.00030 0.00000 -0.00928 -0.00933 1.43320 A16 1.96723 0.00010 0.00000 0.00111 0.00124 1.96847 A17 1.92196 0.00050 0.00000 -0.00388 -0.00382 1.91814 A18 1.87787 -0.00033 0.00000 -0.00409 -0.00425 1.87362 A19 1.90535 0.00001 0.00000 0.00779 0.00769 1.91304 A20 1.91881 -0.00017 0.00000 -0.00146 -0.00144 1.91737 A21 1.87004 -0.00011 0.00000 0.00027 0.00028 1.87032 A22 1.97153 0.00043 0.00000 0.00353 0.00329 1.97483 A23 1.95245 -0.00055 0.00000 -0.01253 -0.01256 1.93989 A24 1.88714 -0.00042 0.00000 -0.00302 -0.00305 1.88409 A25 1.92940 -0.00079 0.00000 -0.01271 -0.01284 1.91656 A26 1.83097 0.00160 0.00000 0.02605 0.02637 1.85734 A27 1.88585 -0.00015 0.00000 0.00144 0.00116 1.88700 A28 2.09553 0.00142 0.00000 0.00566 0.00569 2.10123 A29 2.08898 -0.00058 0.00000 0.00274 0.00240 2.09138 A30 1.68235 -0.00093 0.00000 -0.01407 -0.01412 1.66823 A31 1.51109 -0.00113 0.00000 -0.01462 -0.01464 1.49646 A32 2.00430 -0.00001 0.00000 0.00499 0.00481 2.00911 A33 1.66704 -0.00020 0.00000 0.00063 0.00057 1.66762 A34 2.13870 -0.00047 0.00000 -0.00382 -0.00384 2.13486 A35 1.77103 -0.00060 0.00000 -0.01546 -0.01531 1.75573 A36 1.46854 -0.00047 0.00000 -0.00998 -0.00991 1.45863 A37 1.57689 -0.00110 0.00000 -0.02923 -0.02973 1.54716 A38 2.33263 -0.00016 0.00000 -0.02435 -0.02555 2.30708 A39 2.21681 -0.00103 0.00000 -0.04535 -0.04579 2.17102 A40 2.44781 -0.00139 0.00000 -0.04513 -0.04604 2.40176 A41 1.01411 0.00055 0.00000 -0.01597 -0.01608 0.99803 A42 1.05576 -0.00062 0.00000 -0.02570 -0.02577 1.02999 A43 0.95176 -0.00026 0.00000 -0.01328 -0.01383 0.93792 A44 0.92997 -0.00036 0.00000 -0.00733 -0.00726 0.92271 A45 1.86078 0.00000 0.00000 0.00055 0.00054 1.86131 A46 1.79333 -0.00056 0.00000 -0.00740 -0.00738 1.78596 A47 1.67113 0.00003 0.00000 -0.00518 -0.00514 1.66599 A48 2.27551 0.00030 0.00000 0.00533 0.00537 2.28088 A49 1.86286 0.00025 0.00000 0.00215 0.00211 1.86498 A50 2.20289 -0.00005 0.00000 0.00265 0.00263 2.20552 A51 2.11081 -0.00036 0.00000 -0.00753 -0.00752 2.10329 A52 1.88825 -0.00004 0.00000 0.00177 0.00168 1.88993 A53 1.73651 -0.00021 0.00000 0.00701 0.00710 1.74361 A54 1.87110 -0.00001 0.00000 -0.00178 -0.00188 1.86922 A55 2.20999 -0.00013 0.00000 -0.00442 -0.00438 2.20562 A56 2.11480 -0.00008 0.00000 -0.00137 -0.00150 2.11330 A57 1.90143 0.00005 0.00000 0.00170 0.00147 1.90290 A58 2.35150 0.00062 0.00000 0.00085 0.00096 2.35246 A59 2.03011 -0.00066 0.00000 -0.00249 -0.00238 2.02773 A60 1.69933 -0.00037 0.00000 -0.00368 -0.00361 1.69572 A61 1.88755 -0.00073 0.00000 -0.00659 -0.00650 1.88106 A62 1.90053 0.00043 0.00000 0.00467 0.00493 1.90546 A63 2.35795 -0.00032 0.00000 -0.00889 -0.00865 2.34930 A64 2.02454 -0.00010 0.00000 0.00429 0.00379 2.02833 D1 -0.10825 0.00102 0.00000 0.02021 0.02023 -0.08802 D2 2.81787 0.00189 0.00000 0.03676 0.03675 2.85462 D3 -3.08333 0.00067 0.00000 0.02230 0.02231 -3.06103 D4 -0.15722 0.00154 0.00000 0.03886 0.03883 -0.11839 D5 0.62397 -0.00133 0.00000 -0.01917 -0.01926 0.60471 D6 -2.99381 0.00064 0.00000 0.01385 0.01381 -2.98000 D7 -1.12433 -0.00084 0.00000 -0.01259 -0.01251 -1.13684 D8 -1.57540 -0.00049 0.00000 -0.00670 -0.00675 -1.58214 D9 -2.68442 -0.00100 0.00000 -0.02132 -0.02140 -2.70582 D10 -0.01902 0.00096 0.00000 0.01170 0.01168 -0.00734 D11 1.85046 -0.00051 0.00000 -0.01474 -0.01464 1.83582 D12 1.39940 -0.00016 0.00000 -0.00886 -0.00888 1.39051 D13 -0.60160 0.00084 0.00000 -0.00017 -0.00010 -0.60171 D14 3.00862 -0.00035 0.00000 -0.01604 -0.01603 2.99260 D15 1.23656 0.00004 0.00000 -0.01102 -0.01103 1.22553 D16 1.67802 0.00002 0.00000 -0.01040 -0.01040 1.66761 D17 2.75608 0.00003 0.00000 -0.01604 -0.01601 2.74008 D18 0.08312 -0.00116 0.00000 -0.03192 -0.03193 0.05119 D19 -1.68894 -0.00077 0.00000 -0.02690 -0.02693 -1.71587 D20 -1.24748 -0.00079 0.00000 -0.02627 -0.02631 -1.27379 D21 0.77192 -0.00070 0.00000 -0.01478 -0.01478 0.75714 D22 2.90419 -0.00026 0.00000 -0.00678 -0.00677 2.89742 D23 -1.34642 -0.00031 0.00000 -0.01085 -0.01086 -1.35728 D24 -2.81806 0.00035 0.00000 0.00339 0.00338 -2.81468 D25 -0.68578 0.00079 0.00000 0.01139 0.01139 -0.67439 D26 1.34679 0.00074 0.00000 0.00731 0.00730 1.35409 D27 -0.96166 -0.00034 0.00000 -0.01390 -0.01387 -0.97553 D28 1.17062 0.00009 0.00000 -0.00590 -0.00587 1.16475 D29 -3.07999 0.00004 0.00000 -0.00997 -0.00995 -3.08994 D30 -1.02631 -0.00017 0.00000 -0.02061 -0.02049 -1.04680 D31 1.10597 0.00026 0.00000 -0.01261 -0.01249 1.09348 D32 3.13854 0.00021 0.00000 -0.01668 -0.01657 3.12197 D33 -1.05786 -0.00021 0.00000 0.01854 0.01854 -1.03933 D34 -3.00836 -0.00010 0.00000 0.01700 0.01707 -2.99129 D35 1.02814 -0.00031 0.00000 0.01454 0.01448 1.04262 D36 -0.92236 -0.00020 0.00000 0.01300 0.01302 -0.90935 D37 3.10951 -0.00022 0.00000 0.00765 0.00767 3.11718 D38 1.15901 -0.00011 0.00000 0.00611 0.00620 1.16522 D39 -0.26095 -0.00014 0.00000 0.01005 0.01004 -0.25091 D40 -2.45139 0.00102 0.00000 0.03446 0.03457 -2.41682 D41 1.75728 0.00180 0.00000 0.04206 0.04243 1.79971 D42 -2.40256 -0.00084 0.00000 0.00864 0.00851 -2.39405 D43 1.69018 0.00031 0.00000 0.03305 0.03305 1.72323 D44 -0.38434 0.00109 0.00000 0.04065 0.04091 -0.34343 D45 1.83396 -0.00062 0.00000 0.00458 0.00447 1.83843 D46 -0.35648 0.00054 0.00000 0.02898 0.02901 -0.32748 D47 -2.43100 0.00132 0.00000 0.03659 0.03687 -2.39414 D48 -0.40171 0.00101 0.00000 0.00511 0.00521 -0.39650 D49 -3.08902 -0.00069 0.00000 -0.02579 -0.02574 -3.11476 D50 1.35528 0.00009 0.00000 -0.00984 -0.00988 1.34540 D51 1.46076 0.00020 0.00000 -0.01405 -0.01395 1.44680 D52 1.80111 -0.00002 0.00000 -0.01903 -0.01900 1.78211 D53 -0.88621 -0.00172 0.00000 -0.04993 -0.04995 -0.93616 D54 -2.72509 -0.00093 0.00000 -0.03398 -0.03409 -2.75918 D55 -2.61962 -0.00082 0.00000 -0.03819 -0.03816 -2.65778 D56 -2.45321 0.00030 0.00000 -0.00915 -0.00950 -2.46271 D57 1.14266 -0.00140 0.00000 -0.04006 -0.04045 1.10221 D58 -0.69622 -0.00062 0.00000 -0.02411 -0.02459 -0.72081 D59 -0.59075 -0.00050 0.00000 -0.02832 -0.02866 -0.61941 D60 -1.52371 -0.00090 0.00000 -0.00610 -0.00595 -1.52966 D61 -0.76313 -0.00130 0.00000 -0.04936 -0.04842 -0.81155 D62 -1.59057 -0.00122 0.00000 -0.00794 -0.00764 -1.59821 D63 -2.22659 0.00050 0.00000 0.03855 0.03656 -2.19003 D64 0.58448 0.00026 0.00000 0.01055 0.01086 0.59534 D65 1.34506 -0.00015 0.00000 -0.03271 -0.03162 1.31345 D66 0.51762 -0.00006 0.00000 0.00871 0.00916 0.52678 D67 -0.11840 0.00165 0.00000 0.05520 0.05337 -0.06503 D68 2.64315 0.00009 0.00000 0.00986 0.01019 2.65334 D69 -2.87945 -0.00031 0.00000 -0.03340 -0.03228 -2.91173 D70 2.57629 -0.00023 0.00000 0.00802 0.00849 2.58479 D71 1.94027 0.00148 0.00000 0.05451 0.05270 1.99297 D72 2.47392 0.00098 0.00000 0.00519 0.00516 2.47908 D73 0.99541 0.00107 0.00000 0.01507 0.01500 1.01041 D74 2.95124 0.00112 0.00000 0.01459 0.01449 2.96573 D75 0.35946 -0.00026 0.00000 0.00183 0.00174 0.36120 D76 -1.11906 -0.00017 0.00000 0.01170 0.01159 -1.10747 D77 0.83678 -0.00012 0.00000 0.01122 0.01107 0.84785 D78 -1.67833 -0.00008 0.00000 -0.00029 -0.00025 -1.67858 D79 3.12633 0.00002 0.00000 0.00958 0.00960 3.13593 D80 -1.20102 0.00007 0.00000 0.00910 0.00908 -1.19193 D81 -0.48364 0.00017 0.00000 -0.00381 -0.00377 -0.48740 D82 1.37452 0.00019 0.00000 0.00160 0.00168 1.37620 D83 -1.24163 -0.00027 0.00000 -0.00322 -0.00328 -1.24492 D84 -2.99727 -0.00028 0.00000 -0.01273 -0.01285 -3.01012 D85 -1.13912 -0.00026 0.00000 -0.00732 -0.00741 -1.14653 D86 2.52791 -0.00071 0.00000 -0.01214 -0.01237 2.51555 D87 2.16303 -0.00004 0.00000 -0.01251 -0.01220 2.15083 D88 -2.26200 -0.00002 0.00000 -0.00710 -0.00676 -2.26876 D89 1.40503 -0.00047 0.00000 -0.01192 -0.01172 1.39331 D90 0.18635 0.00077 0.00000 0.05412 0.05350 0.23985 D91 1.13379 -0.00029 0.00000 0.00497 0.00505 1.13883 D92 2.43227 -0.00131 0.00000 -0.01364 -0.01342 2.41885 D93 0.02319 -0.00044 0.00000 -0.01704 -0.01705 0.00614 D94 1.88145 -0.00070 0.00000 -0.00913 -0.00912 1.87233 D95 -1.69892 -0.00124 0.00000 -0.02725 -0.02727 -1.72619 D96 -0.90782 -0.00008 0.00000 -0.00776 -0.00784 -0.91566 D97 0.95043 -0.00033 0.00000 0.00015 0.00009 0.95052 D98 -2.62993 -0.00087 0.00000 -0.01797 -0.01806 -2.64800 D99 -1.88414 0.00008 0.00000 -0.00985 -0.00986 -1.89400 D100 -0.02589 -0.00018 0.00000 -0.00194 -0.00193 -0.02782 D101 2.67693 -0.00072 0.00000 -0.02006 -0.02008 2.65685 D102 1.74038 0.00050 0.00000 -0.00190 -0.00183 1.73855 D103 -2.68456 0.00025 0.00000 0.00602 0.00610 -2.67845 D104 0.01826 -0.00029 0.00000 -0.01210 -0.01205 0.00621 D105 -1.90797 0.00033 0.00000 0.00080 0.00078 -1.90719 D106 1.21260 0.00027 0.00000 0.00537 0.00560 1.21819 D107 0.04631 0.00019 0.00000 -0.00088 -0.00092 0.04539 D108 -3.11630 0.00014 0.00000 0.00369 0.00389 -3.11241 D109 2.73586 -0.00012 0.00000 -0.00512 -0.00520 2.73065 D110 -0.42676 -0.00017 0.00000 -0.00054 -0.00039 -0.42714 D111 1.96133 -0.00002 0.00000 0.00848 0.00843 1.96976 D112 -1.20023 0.00019 0.00000 0.01253 0.01243 -1.18781 D113 -0.00263 0.00012 0.00000 0.00426 0.00430 0.00168 D114 3.11900 0.00032 0.00000 0.00831 0.00830 3.12730 D115 -2.73436 0.00064 0.00000 0.02211 0.02216 -2.71219 D116 0.38727 0.00084 0.00000 0.02616 0.02616 0.41343 D117 -1.02242 0.00013 0.00000 -0.02183 -0.02202 -1.04444 D118 0.03189 -0.00003 0.00000 -0.00508 -0.00513 0.02677 D119 2.13500 -0.00004 0.00000 -0.02508 -0.02521 2.10979 D120 -3.09387 -0.00020 0.00000 -0.00832 -0.00832 -3.10220 D121 -0.04808 -0.00009 0.00000 0.00379 0.00384 -0.04424 D122 3.11002 -0.00004 0.00000 0.00037 0.00019 3.11021 Item Value Threshold Converged? Maximum Force 0.004259 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.066919 0.001800 NO RMS Displacement 0.012296 0.001200 NO Predicted change in Energy=-2.866397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065699 0.703824 -0.928422 2 6 0 1.433732 -0.540347 -0.411422 3 6 0 0.423299 -1.375266 0.058745 4 6 0 -0.766997 -0.739827 0.717368 5 6 0 -1.268542 0.485423 -0.029248 6 6 0 -0.290999 0.998273 -1.044708 7 1 0 1.821321 1.363418 -1.379615 8 1 0 2.457391 -0.917224 -0.550493 9 1 0 0.635817 -2.416670 0.346921 10 1 0 -1.597600 -1.489991 0.811626 11 1 0 -0.459435 -0.452271 1.760614 12 1 0 -1.544037 1.306219 0.680543 13 1 0 -2.194418 0.189783 -0.599430 14 1 0 -0.611204 1.903023 -1.587126 15 6 0 -0.709780 -0.520720 -2.523564 16 6 0 -0.333036 -1.753422 -1.953951 17 6 0 -1.585448 -2.483199 -1.623490 18 8 0 -2.691002 -1.691121 -1.995918 19 6 0 -2.195437 -0.507937 -2.579831 20 8 0 -3.027055 0.277144 -2.990430 21 8 0 -1.842932 -3.572145 -1.136634 22 1 0 -0.123493 0.073345 -3.226873 23 1 0 0.602236 -2.289403 -2.129953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396675 0.000000 3 C 2.389517 1.392524 0.000000 4 C 2.855089 2.481365 1.501457 0.000000 5 C 2.510955 2.915570 2.516393 1.519941 0.000000 6 C 1.393144 2.396476 2.713212 2.520412 1.499922 7 H 1.099820 2.170702 3.394663 3.939591 3.484483 8 H 2.169663 1.099661 2.172212 3.469240 4.015183 9 H 3.398350 2.175394 1.101240 2.217414 3.491451 10 H 3.864421 3.403916 2.159636 1.123179 2.172005 11 H 3.300530 2.882633 2.127792 1.125009 2.176587 12 H 3.124479 3.670055 3.383402 2.188938 1.119556 13 H 3.316751 3.705660 3.120099 2.153059 1.126835 14 H 2.164249 3.396189 3.811334 3.509932 2.206506 15 C 2.682594 3.009348 2.946597 3.248834 2.747026 16 C 3.007695 2.640534 2.183114 2.889921 3.097108 17 C 4.203429 3.789358 2.844731 3.031307 3.384487 18 O 4.581278 4.565998 3.744366 3.459577 3.260142 19 C 3.851042 4.227756 3.817345 3.600796 2.889874 20 O 4.602669 5.217106 4.892123 4.459804 3.450267 21 O 5.175655 4.522639 3.375057 3.552040 4.245007 22 H 2.663561 3.275413 3.632181 4.078282 3.421367 23 H 3.258509 2.589195 2.378668 3.518980 3.951256 6 7 8 9 10 6 C 0.000000 7 H 2.169652 0.000000 8 H 3.386299 2.508657 0.000000 9 H 3.802296 4.321506 2.524246 0.000000 10 H 3.368180 4.963114 4.315829 2.462283 0.000000 11 H 3.162638 4.284812 3.750369 2.656495 1.809105 12 H 2.154397 3.946284 4.740314 4.327005 2.799793 13 H 2.115404 4.255852 4.781965 3.962248 2.273524 14 H 1.102416 2.500283 4.294727 4.894420 4.270776 15 C 2.160957 3.356347 3.752492 3.693906 3.584858 16 C 2.898330 3.832207 3.233482 2.583134 3.052365 17 C 3.759154 5.144124 4.466335 2.970010 2.629905 18 O 3.727956 5.483712 5.403158 4.133163 3.019649 19 C 2.872657 4.590952 5.092596 4.497237 3.581036 20 O 3.433928 5.223166 6.120372 5.640139 4.429642 21 O 4.827594 6.151876 5.087725 3.111311 2.862040 22 H 2.376003 2.976399 3.847752 4.421394 4.574547 23 H 3.575533 3.923299 2.796277 2.480368 3.759152 11 12 13 14 15 11 H 0.000000 12 H 2.331352 0.000000 13 H 2.998701 1.818724 0.000000 14 H 4.096072 2.523623 2.533240 0.000000 15 C 4.292032 3.781533 2.532046 2.600224 0.000000 16 C 3.937888 4.215268 3.012559 3.685312 1.409237 17 C 4.104233 4.435084 2.926496 4.493264 2.329861 18 O 4.541604 4.178877 2.394696 4.172594 2.360824 19 C 4.675068 3.787548 2.099714 3.050899 1.486778 20 O 5.449507 4.090767 2.533336 3.232503 2.494857 21 O 4.476799 5.214394 3.816311 5.630059 3.538192 22 H 5.026345 4.336567 3.347498 2.504865 1.091462 23 H 4.431558 5.043200 4.038581 4.398128 2.237086 16 17 18 19 20 16 C 0.000000 17 C 1.486712 0.000000 18 O 2.359162 1.410085 0.000000 19 C 2.326262 2.277792 1.409419 0.000000 20 O 3.529196 3.400919 2.230706 1.215126 0.000000 21 O 2.501109 1.220299 2.235138 3.405356 4.433478 22 H 2.236363 3.353218 3.349731 2.247111 2.920293 23 H 1.092239 2.253891 3.349824 3.347086 4.527619 21 22 23 21 O 0.000000 22 H 4.540393 0.000000 23 H 2.934443 2.704162 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 -2.316422 -0.790312 -0.622443 2 6 0 -2.342287 0.604500 -0.689752 3 6 0 -1.443927 1.311918 0.105000 4 6 0 -1.097635 0.746592 1.452168 5 6 0 -0.849976 -0.752586 1.415450 6 6 0 -1.328732 -1.398487 0.149207 7 1 0 -2.954685 -1.390452 -1.287318 8 1 0 -2.915120 1.110450 -1.480404 9 1 0 -1.321904 2.400567 -0.007624 10 1 0 -0.192398 1.268197 1.864486 11 1 0 -1.955833 0.975342 2.142686 12 1 0 -1.313425 -1.260289 2.299112 13 1 0 0.263262 -0.921816 1.458129 14 1 0 -1.189024 -2.490879 0.099374 15 6 0 0.328596 -0.730096 -1.065804 16 6 0 0.265962 0.677448 -1.094881 17 6 0 1.376250 1.182058 -0.244619 18 8 0 2.089154 0.084297 0.279815 19 6 0 1.502487 -1.092175 -0.228317 20 8 0 2.024206 -2.138432 0.102874 21 8 0 1.786515 2.288518 0.066119 22 1 0 -0.030219 -1.410033 -1.840547 23 1 0 -0.155542 1.290687 -1.894418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2298289 0.8699925 0.6676890 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3222342822 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.451743771775E-01 A.U. after 15 cycles Convg = 0.2553D-08 -V/T = 0.9997 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 -0.000944682 0.001439854 -0.003121676 2 6 -0.000805218 -0.002778135 -0.002088172 3 6 -0.004112583 0.005329210 0.008206785 4 6 0.004569380 -0.003511635 -0.004097157 5 6 0.003636545 -0.004443770 -0.010060494 6 6 -0.001334980 0.004504324 0.012679332 7 1 -0.000007100 -0.000590379 -0.001035642 8 1 0.000665082 0.000859872 0.001977290 9 1 -0.000564422 -0.000246055 -0.001220427 10 1 0.000165538 -0.000071411 -0.000087777 11 1 -0.000106488 -0.000238010 -0.000275377 12 1 0.001413974 -0.000102035 0.000783156 13 1 -0.005314296 0.005918946 0.010755820 14 1 -0.000714809 -0.001462013 -0.001855525 15 6 0.006503816 -0.003272859 -0.002652731 16 6 0.001193652 0.001612341 0.000940609 17 6 -0.000272831 -0.000777026 0.000116823 18 8 0.000180136 -0.002865830 -0.001141624 19 6 0.005261935 -0.004984746 0.000996428 20 8 -0.008685927 0.007184089 -0.005490317 21 8 -0.000176418 0.000284312 0.000618717 22 1 0.000276720 -0.000743190 -0.002056904 23 1 -0.000827023 -0.001045854 -0.001891137 ------------------------------------------------------------------- Cartesian Forces: Max 0.012679332 RMS 0.003803126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008922245 RMS 0.001075192 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 18 19 20 Eigenvalues --- -0.05822 -0.00232 0.00358 0.00468 0.00693 Eigenvalues --- 0.00719 0.00773 0.00873 0.00991 0.01041 Eigenvalues --- 0.01188 0.01372 0.01465 0.01657 0.01778 Eigenvalues --- 0.01918 0.02114 0.02320 0.02453 0.02622 Eigenvalues --- 0.02747 0.02944 0.03132 0.03314 0.03466 Eigenvalues --- 0.03596 0.04072 0.04385 0.05110 0.05308 Eigenvalues --- 0.05613 0.06263 0.07420 0.07694 0.08482 Eigenvalues --- 0.09367 0.09635 0.11257 0.13142 0.13231 Eigenvalues --- 0.16754 0.17718 0.18732 0.22228 0.25131 Eigenvalues --- 0.27607 0.28593 0.30179 0.31342 0.32318 Eigenvalues --- 0.33875 0.34404 0.34895 0.35189 0.35798 Eigenvalues --- 0.36904 0.41690 0.57268 0.64145 0.67009 Eigenvalues --- 0.77222 0.85942 1.212691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D109 D110 D102 1 0.45903 0.37245 0.19464 0.18977 -0.18925 D103 A48 D98 D101 D95 1 -0.18551 -0.18549 0.16476 0.15042 0.14134 RFO step: Lambda0=2.109921738D-04 Lambda=-8.02006784D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.283 Iteration 1 RMS(Cart)= 0.01395818 RMS(Int)= 0.00036541 Iteration 2 RMS(Cart)= 0.00021412 RMS(Int)= 0.00028376 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00028376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63933 0.00099 0.00000 -0.00070 -0.00069 2.63864 R2 2.63266 -0.00120 0.00000 0.00131 0.00132 2.63398 R3 2.07836 0.00007 0.00000 -0.00031 -0.00031 2.07805 R4 2.63149 -0.00049 0.00000 0.00268 0.00267 2.63416 R5 2.07806 0.00007 0.00000 -0.00054 -0.00054 2.07752 R6 2.83734 -0.00652 0.00000 -0.03029 -0.03051 2.80683 R7 2.08104 -0.00020 0.00000 0.00146 0.00146 2.08250 R8 4.12549 0.00016 0.00000 -0.01293 -0.01324 4.11225 R9 4.49503 0.00125 0.00000 0.01966 0.01952 4.51455 R10 2.87227 0.00064 0.00000 0.00394 0.00405 2.87632 R11 2.12250 -0.00008 0.00000 0.00139 0.00139 2.12389 R12 2.12596 -0.00035 0.00000 0.00100 0.00100 2.12696 R13 2.83444 -0.00335 0.00000 -0.01051 -0.01054 2.82391 R14 2.11565 0.00007 0.00000 0.00224 0.00224 2.11789 R15 2.12941 0.00019 0.00000 -0.00192 -0.00140 2.12801 R16 2.08326 -0.00008 0.00000 -0.00004 -0.00004 2.08323 R17 4.08362 0.00112 0.00000 -0.00937 -0.00940 4.07422 R18 4.49000 0.00188 0.00000 0.04519 0.04510 4.53510 R19 4.78487 0.00235 0.00000 0.09601 0.09632 4.88119 R20 4.52532 0.00159 0.00000 0.04089 0.04155 4.56687 R21 3.96789 0.00072 0.00000 0.07144 0.07211 4.03999 R22 4.78731 0.00432 0.00000 0.05129 0.05130 4.83861 R23 2.66307 -0.00035 0.00000 0.00332 0.00328 2.66635 R24 2.80960 0.00230 0.00000 0.00226 0.00178 2.81138 R25 2.06256 0.00016 0.00000 0.00078 0.00094 2.06350 R26 2.80948 0.00056 0.00000 -0.00310 -0.00317 2.80631 R27 2.06403 -0.00042 0.00000 -0.00010 0.00003 2.06406 R28 2.66468 -0.00013 0.00000 -0.00310 -0.00319 2.66149 R29 2.30603 0.00003 0.00000 0.00052 0.00052 2.30655 R30 2.66342 0.00133 0.00000 -0.00124 -0.00229 2.66112 R31 2.29626 0.00892 0.00000 0.01143 0.01079 2.30704 A1 2.06666 -0.00045 0.00000 -0.00269 -0.00275 2.06390 A2 2.10025 0.00017 0.00000 0.00127 0.00129 2.10154 A3 2.10374 0.00034 0.00000 0.00206 0.00210 2.10584 A4 2.05769 -0.00037 0.00000 -0.00250 -0.00262 2.05507 A5 2.09877 0.00015 0.00000 0.00427 0.00430 2.10306 A6 2.10910 0.00035 0.00000 0.00079 0.00079 2.10988 A7 2.05963 0.00041 0.00000 0.01095 0.01093 2.07056 A8 2.11218 -0.00018 0.00000 -0.00637 -0.00643 2.10574 A9 1.61478 -0.00041 0.00000 -0.00773 -0.00771 1.60707 A10 1.43555 -0.00035 0.00000 -0.00239 -0.00231 1.43323 A11 2.02463 0.00003 0.00000 0.00076 0.00077 2.02540 A12 1.77529 0.00018 0.00000 0.00025 0.00016 1.77545 A13 2.24709 -0.00006 0.00000 -0.00278 -0.00297 2.24412 A14 1.71561 -0.00035 0.00000 -0.00473 -0.00473 1.71088 A15 1.43320 -0.00026 0.00000 -0.01004 -0.01002 1.42318 A16 1.96847 0.00124 0.00000 0.00361 0.00373 1.97221 A17 1.91814 0.00002 0.00000 0.00396 0.00397 1.92212 A18 1.87362 -0.00092 0.00000 0.00066 0.00058 1.87420 A19 1.91304 -0.00038 0.00000 -0.00002 -0.00009 1.91295 A20 1.91737 -0.00024 0.00000 -0.00520 -0.00524 1.91214 A21 1.87032 0.00021 0.00000 -0.00340 -0.00338 1.86694 A22 1.97483 -0.00066 0.00000 -0.00057 -0.00096 1.97386 A23 1.93989 0.00023 0.00000 -0.00576 -0.00586 1.93404 A24 1.88409 0.00017 0.00000 0.01196 0.01242 1.89650 A25 1.91656 -0.00058 0.00000 -0.00143 -0.00117 1.91539 A26 1.85734 0.00188 0.00000 0.00568 0.00571 1.86305 A27 1.88700 -0.00097 0.00000 -0.00961 -0.00994 1.87706 A28 2.10123 0.00076 0.00000 0.00553 0.00565 2.10688 A29 2.09138 -0.00039 0.00000 0.00038 0.00006 2.09144 A30 1.66823 -0.00072 0.00000 -0.02006 -0.02030 1.64794 A31 1.49646 -0.00083 0.00000 -0.02519 -0.02517 1.47129 A32 2.00911 0.00017 0.00000 0.00180 0.00182 2.01093 A33 1.66762 -0.00012 0.00000 0.01839 0.01837 1.68599 A34 2.13486 -0.00029 0.00000 0.01556 0.01536 2.15021 A35 1.75573 -0.00039 0.00000 -0.01552 -0.01539 1.74034 A36 1.45863 -0.00032 0.00000 -0.00769 -0.00755 1.45109 A37 1.54716 -0.00184 0.00000 -0.03079 -0.03107 1.51609 A38 2.30708 -0.00152 0.00000 -0.04444 -0.04497 2.26211 A39 2.17102 -0.00160 0.00000 -0.04332 -0.04362 2.12740 A40 2.40176 -0.00039 0.00000 -0.02324 -0.02431 2.37745 A41 0.99803 0.00009 0.00000 -0.01784 -0.01793 0.98010 A42 1.02999 0.00188 0.00000 -0.01239 -0.01247 1.01752 A43 0.93792 0.00123 0.00000 -0.00973 -0.01016 0.92777 A44 0.92271 -0.00044 0.00000 -0.01414 -0.01425 0.90845 A45 1.86131 -0.00022 0.00000 -0.00642 -0.00647 1.85484 A46 1.78596 -0.00068 0.00000 -0.01531 -0.01531 1.77065 A47 1.66599 -0.00009 0.00000 -0.00585 -0.00577 1.66021 A48 2.28088 -0.00016 0.00000 0.01496 0.01487 2.29574 A49 1.86498 -0.00020 0.00000 -0.00023 -0.00038 1.86460 A50 2.20552 0.00035 0.00000 -0.00320 -0.00320 2.20232 A51 2.10329 0.00005 0.00000 -0.00160 -0.00155 2.10174 A52 1.88993 -0.00023 0.00000 0.00413 0.00407 1.89400 A53 1.74361 -0.00052 0.00000 -0.00697 -0.00698 1.73663 A54 1.86922 0.00033 0.00000 0.00071 0.00066 1.86988 A55 2.20562 0.00012 0.00000 -0.00354 -0.00361 2.20201 A56 2.11330 -0.00049 0.00000 -0.00457 -0.00460 2.10870 A57 1.90290 0.00041 0.00000 -0.00143 -0.00171 1.90119 A58 2.35246 -0.00001 0.00000 0.00002 0.00016 2.35261 A59 2.02773 -0.00040 0.00000 0.00145 0.00158 2.02932 A60 1.69572 0.00001 0.00000 0.00112 0.00110 1.69682 A61 1.88106 -0.00009 0.00000 0.00504 0.00519 1.88625 A62 1.90546 -0.00043 0.00000 -0.00363 -0.00340 1.90206 A63 2.34930 0.00090 0.00000 0.00868 0.00882 2.35812 A64 2.02833 -0.00047 0.00000 -0.00503 -0.00540 2.02293 D1 -0.08802 0.00051 0.00000 0.01989 0.01995 -0.06807 D2 2.85462 0.00129 0.00000 0.03423 0.03428 2.88890 D3 -3.06103 0.00006 0.00000 0.01538 0.01544 -3.04558 D4 -0.11839 0.00084 0.00000 0.02972 0.02977 -0.08862 D5 0.60471 -0.00138 0.00000 -0.01721 -0.01730 0.58741 D6 -2.98000 0.00006 0.00000 0.00306 0.00306 -2.97694 D7 -1.13684 -0.00096 0.00000 -0.02767 -0.02754 -1.16438 D8 -1.58214 -0.00073 0.00000 -0.02095 -0.02087 -1.60301 D9 -2.70582 -0.00095 0.00000 -0.01277 -0.01286 -2.71868 D10 -0.00734 0.00049 0.00000 0.00750 0.00750 0.00016 D11 1.83582 -0.00052 0.00000 -0.02323 -0.02311 1.81271 D12 1.39051 -0.00030 0.00000 -0.01652 -0.01643 1.37408 D13 -0.60171 0.00048 0.00000 -0.00370 -0.00360 -0.60531 D14 2.99260 -0.00017 0.00000 -0.01715 -0.01711 2.97549 D15 1.22553 0.00053 0.00000 -0.00573 -0.00580 1.21973 D16 1.66761 0.00031 0.00000 -0.00537 -0.00545 1.66216 D17 2.74008 -0.00028 0.00000 -0.01854 -0.01841 2.72167 D18 0.05119 -0.00093 0.00000 -0.03199 -0.03191 0.01928 D19 -1.71587 -0.00023 0.00000 -0.02057 -0.02060 -1.73648 D20 -1.27379 -0.00044 0.00000 -0.02021 -0.02026 -1.29405 D21 0.75714 -0.00044 0.00000 -0.01942 -0.01950 0.73764 D22 2.89742 -0.00004 0.00000 -0.01403 -0.01407 2.88336 D23 -1.35728 -0.00029 0.00000 -0.01561 -0.01566 -1.37294 D24 -2.81468 0.00012 0.00000 -0.00866 -0.00863 -2.82331 D25 -0.67439 0.00052 0.00000 -0.00327 -0.00320 -0.67759 D26 1.35409 0.00027 0.00000 -0.00484 -0.00479 1.34930 D27 -0.97553 -0.00019 0.00000 -0.01377 -0.01379 -0.98932 D28 1.16475 0.00021 0.00000 -0.00837 -0.00835 1.15640 D29 -3.08994 -0.00003 0.00000 -0.00995 -0.00995 -3.09990 D30 -1.04680 -0.00027 0.00000 -0.02426 -0.02427 -1.07107 D31 1.09348 0.00012 0.00000 -0.01887 -0.01883 1.07465 D32 3.12197 -0.00012 0.00000 -0.02044 -0.02043 3.10154 D33 -1.03933 -0.00047 0.00000 0.00630 0.00629 -1.03304 D34 -2.99129 -0.00054 0.00000 0.00716 0.00724 -2.98405 D35 1.04262 -0.00012 0.00000 0.01564 0.01561 1.05823 D36 -0.90935 -0.00019 0.00000 0.01650 0.01657 -0.89278 D37 3.11718 -0.00016 0.00000 0.01501 0.01497 3.13215 D38 1.16522 -0.00022 0.00000 0.01588 0.01593 1.18115 D39 -0.25091 -0.00023 0.00000 0.02431 0.02433 -0.22658 D40 -2.41682 0.00087 0.00000 0.03112 0.03112 -2.38570 D41 1.79971 0.00181 0.00000 0.03879 0.03903 1.83874 D42 -2.39405 -0.00085 0.00000 0.01672 0.01667 -2.37738 D43 1.72323 0.00025 0.00000 0.02352 0.02345 1.74668 D44 -0.34343 0.00120 0.00000 0.03119 0.03136 -0.31206 D45 1.83843 -0.00074 0.00000 0.02393 0.02389 1.86232 D46 -0.32748 0.00035 0.00000 0.03073 0.03067 -0.29680 D47 -2.39414 0.00130 0.00000 0.03840 0.03858 -2.35555 D48 -0.39650 0.00060 0.00000 -0.00926 -0.00912 -0.40561 D49 -3.11476 -0.00063 0.00000 -0.02822 -0.02811 3.14032 D50 1.34540 -0.00017 0.00000 -0.02050 -0.02057 1.32484 D51 1.44680 -0.00017 0.00000 -0.02828 -0.02826 1.41854 D52 1.78211 -0.00004 0.00000 -0.01834 -0.01839 1.76372 D53 -0.93616 -0.00127 0.00000 -0.03730 -0.03738 -0.97354 D54 -2.75918 -0.00081 0.00000 -0.02958 -0.02984 -2.78902 D55 -2.65778 -0.00081 0.00000 -0.03736 -0.03753 -2.69531 D56 -2.46271 -0.00045 0.00000 -0.02727 -0.02757 -2.49028 D57 1.10221 -0.00168 0.00000 -0.04623 -0.04656 1.05565 D58 -0.72081 -0.00121 0.00000 -0.03851 -0.03902 -0.75983 D59 -0.61941 -0.00122 0.00000 -0.04628 -0.04672 -0.66613 D60 -1.52966 0.00046 0.00000 0.00476 0.00449 -1.52516 D61 -0.81155 -0.00034 0.00000 -0.02156 -0.02060 -0.83214 D62 -1.59821 0.00055 0.00000 0.01714 0.01647 -1.58174 D63 -2.19003 -0.00065 0.00000 0.05270 0.05153 -2.13850 D64 0.59534 0.00083 0.00000 0.01383 0.01357 0.60891 D65 1.31345 0.00003 0.00000 -0.01249 -0.01152 1.30193 D66 0.52678 0.00092 0.00000 0.02621 0.02555 0.55233 D67 -0.06503 -0.00028 0.00000 0.06177 0.06060 -0.00443 D68 2.65334 0.00064 0.00000 0.01028 0.01015 2.66349 D69 -2.91173 -0.00016 0.00000 -0.01604 -0.01494 -2.92668 D70 2.58479 0.00073 0.00000 0.02266 0.02213 2.60691 D71 1.99297 -0.00047 0.00000 0.05822 0.05718 2.05015 D72 2.47908 0.00092 0.00000 0.01740 0.01730 2.49638 D73 1.01041 0.00102 0.00000 0.02534 0.02510 1.03550 D74 2.96573 0.00045 0.00000 0.01650 0.01629 2.98202 D75 0.36120 0.00029 0.00000 0.01205 0.01207 0.37327 D76 -1.10747 0.00039 0.00000 0.01998 0.01987 -1.08761 D77 0.84785 -0.00019 0.00000 0.01115 0.01106 0.85891 D78 -1.67858 0.00022 0.00000 0.00859 0.00873 -1.66985 D79 3.13593 0.00032 0.00000 0.01652 0.01653 -3.13072 D80 -1.19193 -0.00025 0.00000 0.00768 0.00773 -1.18420 D81 -0.48740 0.00024 0.00000 -0.01486 -0.01488 -0.50228 D82 1.37620 0.00008 0.00000 -0.01668 -0.01671 1.35949 D83 -1.24492 -0.00023 0.00000 -0.02403 -0.02423 -1.26915 D84 -3.01012 0.00053 0.00000 0.00056 0.00053 -3.00959 D85 -1.14653 0.00037 0.00000 -0.00125 -0.00129 -1.14782 D86 2.51555 0.00006 0.00000 -0.00860 -0.00882 2.50673 D87 2.15083 -0.00016 0.00000 0.00101 0.00134 2.15217 D88 -2.26876 -0.00032 0.00000 -0.00081 -0.00049 -2.26925 D89 1.39331 -0.00063 0.00000 -0.00816 -0.00801 1.38530 D90 0.23985 0.00079 0.00000 0.03368 0.03268 0.27253 D91 1.13883 -0.00049 0.00000 0.00936 0.00950 1.14833 D92 2.41885 0.00138 0.00000 0.00763 0.00798 2.42683 D93 0.00614 -0.00013 0.00000 -0.01544 -0.01542 -0.00928 D94 1.87233 -0.00067 0.00000 -0.02129 -0.02134 1.85099 D95 -1.72619 -0.00089 0.00000 -0.03895 -0.03900 -1.76520 D96 -0.91566 0.00034 0.00000 0.00049 0.00055 -0.91512 D97 0.95052 -0.00021 0.00000 -0.00537 -0.00537 0.94516 D98 -2.64800 -0.00042 0.00000 -0.02303 -0.02303 -2.67103 D99 -1.89400 0.00081 0.00000 0.00461 0.00462 -1.88939 D100 -0.02782 0.00027 0.00000 -0.00125 -0.00130 -0.02912 D101 2.65685 0.00005 0.00000 -0.01891 -0.01896 2.63788 D102 1.73855 0.00041 0.00000 0.01535 0.01541 1.75396 D103 -2.67845 -0.00013 0.00000 0.00949 0.00950 -2.66895 D104 0.00621 -0.00035 0.00000 -0.00817 -0.00817 -0.00195 D105 -1.90719 0.00020 0.00000 0.00710 0.00716 -1.90003 D106 1.21819 -0.00027 0.00000 0.00849 0.00871 1.22690 D107 0.04539 -0.00040 0.00000 -0.00642 -0.00634 0.03905 D108 -3.11241 -0.00087 0.00000 -0.00503 -0.00480 -3.11720 D109 2.73065 0.00008 0.00000 -0.01697 -0.01698 2.71368 D110 -0.42714 -0.00039 0.00000 -0.01558 -0.01543 -0.44257 D111 1.96976 -0.00042 0.00000 0.01031 0.01025 1.98001 D112 -1.18781 -0.00005 0.00000 0.01324 0.01315 -1.17465 D113 0.00168 -0.00007 0.00000 0.00840 0.00843 0.01011 D114 3.12730 0.00031 0.00000 0.01133 0.01133 3.13864 D115 -2.71219 -0.00004 0.00000 0.02471 0.02475 -2.68745 D116 0.41343 0.00034 0.00000 0.02764 0.02765 0.44108 D117 -1.04444 0.00011 0.00000 -0.02765 -0.02777 -1.07221 D118 0.02677 -0.00017 0.00000 -0.01223 -0.01226 0.01451 D119 2.10979 -0.00019 0.00000 -0.02997 -0.03006 2.07973 D120 -3.10220 -0.00047 0.00000 -0.01454 -0.01455 -3.11675 D121 -0.04424 0.00036 0.00000 0.01153 0.01150 -0.03274 D122 3.11021 0.00072 0.00000 0.01028 0.01014 3.12035 Item Value Threshold Converged? Maximum Force 0.008922 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.063250 0.001800 NO RMS Displacement 0.014002 0.001200 NO Predicted change in Energy=-2.248798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054513 0.700429 -0.943352 2 6 0 1.428692 -0.536347 -0.414147 3 6 0 0.418787 -1.370700 0.062306 4 6 0 -0.766470 -0.754466 0.711590 5 6 0 -1.270053 0.481467 -0.020265 6 6 0 -0.304920 0.992591 -1.040237 7 1 0 1.803426 1.354432 -1.413086 8 1 0 2.456859 -0.906576 -0.534291 9 1 0 0.637792 -2.413199 0.344552 10 1 0 -1.596652 -1.507416 0.795532 11 1 0 -0.468397 -0.475867 1.760575 12 1 0 -1.522756 1.298087 0.704531 13 1 0 -2.214141 0.213526 -0.572525 14 1 0 -0.635488 1.887426 -1.592755 15 6 0 -0.693891 -0.518149 -2.528402 16 6 0 -0.324985 -1.749843 -1.947294 17 6 0 -1.580322 -2.469093 -1.612432 18 8 0 -2.678217 -1.678151 -2.003103 19 6 0 -2.180272 -0.498015 -2.588227 20 8 0 -3.018674 0.286923 -3.002221 21 8 0 -1.844538 -3.548580 -1.107753 22 1 0 -0.103907 0.060188 -3.242418 23 1 0 0.601699 -2.297757 -2.131869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396310 0.000000 3 C 2.388529 1.393938 0.000000 4 C 2.858589 2.476610 1.485310 0.000000 5 C 2.510705 2.911067 2.507891 1.522084 0.000000 6 C 1.393845 2.394796 2.706381 2.516771 1.494347 7 H 1.099655 2.171024 3.394164 3.945385 3.485440 8 H 2.171721 1.099378 2.173724 3.459076 4.010082 9 H 3.395149 2.173413 1.102012 2.204101 3.485979 10 H 3.863544 3.399854 2.149024 1.123914 2.174361 11 H 3.318757 2.886524 2.114695 1.125537 2.174978 12 H 3.116894 3.650704 3.362212 2.187463 1.120740 13 H 3.325460 3.722584 3.137689 2.163727 1.126093 14 H 2.164899 3.394794 3.803433 3.508099 2.202753 15 C 2.655981 2.995958 2.945617 3.249410 2.760787 16 C 2.985758 2.626499 2.176107 2.873213 3.096020 17 C 4.175631 3.771679 2.829779 3.000564 3.367056 18 O 4.551263 4.549198 3.735221 3.446380 3.252464 19 C 3.821743 4.213397 3.813399 3.599083 2.895223 20 O 4.582661 5.211042 4.894403 4.466465 3.462309 21 O 5.146416 4.502074 3.351841 3.504185 4.213542 22 H 2.652838 3.271671 3.638935 4.091067 3.452483 23 H 3.256798 2.595583 2.388995 3.512676 3.960607 6 7 8 9 10 6 C 0.000000 7 H 2.171421 0.000000 8 H 3.389726 2.512252 0.000000 9 H 3.795491 4.317758 2.520175 0.000000 10 H 3.359859 4.962731 4.308177 2.452869 0.000000 11 H 3.166645 4.310834 3.742865 2.642353 1.807861 12 H 2.149574 3.943471 4.715141 4.309432 2.807952 13 H 2.114431 4.260171 4.803575 3.984249 2.283532 14 H 1.102398 2.502931 4.299930 4.885670 4.260599 15 C 2.155984 3.314677 3.748944 3.690319 3.583597 16 C 2.888615 3.801584 3.232079 2.572846 3.032986 17 C 3.733271 5.109680 4.461242 2.958537 2.592949 18 O 3.700339 5.443327 5.396457 4.128885 3.005211 19 C 2.852214 4.547787 5.088080 4.495621 3.579012 20 O 3.422252 5.188215 6.123445 5.644581 4.434493 21 O 4.795541 6.118855 5.080458 3.091964 2.801837 22 H 2.399871 2.942693 3.850468 4.419741 4.581562 23 H 3.583295 3.911429 2.815894 2.479373 3.745272 11 12 13 14 15 11 H 0.000000 12 H 2.318150 0.000000 13 H 2.994369 1.812500 0.000000 14 H 4.105837 2.532210 2.516934 0.000000 15 C 4.295108 3.799682 2.583014 2.581789 0.000000 16 C 3.923248 4.213871 3.051839 3.667674 1.410974 17 C 4.072653 4.423040 2.946113 4.457842 2.330438 18 O 4.527038 4.186212 2.416685 4.129706 2.357773 19 C 4.673659 3.807961 2.137871 3.011254 1.487721 20 O 5.456188 4.123134 2.560485 3.198090 2.505446 21 O 4.422967 5.184409 3.817921 5.589918 3.539172 22 H 5.044813 4.373092 3.406600 2.518484 1.091958 23 H 4.428939 5.048620 4.082530 4.397388 2.236692 16 17 18 19 20 16 C 0.000000 17 C 1.485033 0.000000 18 O 2.354985 1.408398 0.000000 19 C 2.328080 2.279751 1.408205 0.000000 20 O 3.537972 3.405289 2.230620 1.220835 0.000000 21 O 2.499864 1.220575 2.234989 3.407413 4.436067 22 H 2.236612 3.351703 3.344368 2.247409 2.933422 23 H 1.092255 2.249530 3.340410 3.344651 4.532679 21 22 23 21 O 0.000000 22 H 4.539801 0.000000 23 H 2.932140 2.700204 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 -2.284349 -0.832663 -0.618217 2 6 0 -2.343324 0.560244 -0.695781 3 6 0 -1.458745 1.292266 0.094615 4 6 0 -1.096573 0.763333 1.434469 5 6 0 -0.837845 -0.736597 1.431670 6 6 0 -1.294802 -1.407881 0.177222 7 1 0 -2.897603 -1.453848 -1.287013 8 1 0 -2.938400 1.050699 -1.479343 9 1 0 -1.353636 2.380905 -0.040470 10 1 0 -0.192968 1.301119 1.831288 11 1 0 -1.949848 0.997188 2.130219 12 1 0 -1.317694 -1.225109 2.318890 13 1 0 0.272111 -0.910924 1.507124 14 1 0 -1.122941 -2.496072 0.137420 15 6 0 0.331288 -0.736932 -1.069344 16 6 0 0.249125 0.671259 -1.102452 17 6 0 1.348091 1.193817 -0.251260 18 8 0 2.079539 0.108063 0.268078 19 6 0 1.509371 -1.080104 -0.228116 20 8 0 2.052580 -2.117315 0.117651 21 8 0 1.735638 2.307105 0.065285 22 1 0 -0.009312 -1.421081 -1.849283 23 1 0 -0.165184 1.273848 -1.913781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2284125 0.8770845 0.6723533 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8270088840 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.468434825190E-01 A.U. after 14 cycles Convg = 0.8428D-08 -V/T = 0.9997 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 0.000892033 0.000557013 -0.000760729 2 6 0.000321405 -0.000191295 -0.001757402 3 6 0.003855928 -0.001350089 0.001126507 4 6 -0.004611793 0.001800816 0.000441977 5 6 0.001617127 -0.004036028 -0.006358032 6 6 -0.000382818 0.004189879 0.005930447 7 1 -0.000107024 -0.000396964 -0.000769362 8 1 0.000423984 0.000659568 0.001249470 9 1 -0.000097451 -0.000406537 -0.000780472 10 1 -0.000116854 0.000056521 -0.000069209 11 1 -0.000347191 -0.000060633 0.000270894 12 1 0.001549588 -0.000126858 0.000686506 13 1 -0.004713674 0.004154595 0.009251262 14 1 -0.000525477 -0.000728344 -0.001387401 15 6 0.003926395 -0.000877861 -0.001562481 16 6 0.002321147 0.000901125 0.001328601 17 6 -0.000043120 -0.001650601 -0.000197644 18 8 -0.002765501 -0.002564459 -0.000423908 19 6 -0.001255588 0.001316765 -0.002542027 20 8 0.000683089 -0.000281898 -0.001197779 21 8 -0.000385521 0.000392498 0.000420489 22 1 0.000177508 -0.000600060 -0.001300714 23 1 -0.000416190 -0.000757152 -0.001598992 ------------------------------------------------------------------- Cartesian Forces: Max 0.009251262 RMS 0.002270761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003658500 RMS 0.000571643 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 19 20 21 Eigenvalues --- -0.05865 -0.00294 0.00404 0.00510 0.00694 Eigenvalues --- 0.00753 0.00853 0.00902 0.00992 0.01045 Eigenvalues --- 0.01196 0.01399 0.01460 0.01657 0.01787 Eigenvalues --- 0.01931 0.02101 0.02292 0.02470 0.02613 Eigenvalues --- 0.02737 0.02939 0.03133 0.03311 0.03474 Eigenvalues --- 0.03586 0.04052 0.04374 0.05121 0.05299 Eigenvalues --- 0.05639 0.06229 0.07323 0.07696 0.08450 Eigenvalues --- 0.09306 0.09589 0.11232 0.13097 0.13199 Eigenvalues --- 0.16731 0.17834 0.18956 0.22122 0.25095 Eigenvalues --- 0.27512 0.28489 0.30070 0.31252 0.32317 Eigenvalues --- 0.33869 0.34403 0.34897 0.35189 0.35793 Eigenvalues --- 0.36897 0.41643 0.57209 0.64033 0.67007 Eigenvalues --- 0.77183 0.86063 1.212661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D109 D110 D102 1 0.45495 0.37196 0.19741 0.19170 -0.18885 A48 D103 D98 D101 D95 1 -0.18724 -0.18532 0.16900 0.15544 0.15167 RFO step: Lambda0=2.074353739D-06 Lambda=-5.99928890D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.290 Iteration 1 RMS(Cart)= 0.01323532 RMS(Int)= 0.00052894 Iteration 2 RMS(Cart)= 0.00029207 RMS(Int)= 0.00041234 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00041234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63864 0.00052 0.00000 0.00056 0.00051 2.63916 R2 2.63398 0.00087 0.00000 -0.00188 -0.00187 2.63211 R3 2.07805 0.00002 0.00000 0.00037 0.00037 2.07842 R4 2.63416 0.00123 0.00000 -0.00250 -0.00255 2.63161 R5 2.07752 0.00004 0.00000 0.00004 0.00004 2.07757 R6 2.80683 0.00366 0.00000 0.01802 0.01792 2.82475 R7 2.08250 0.00017 0.00000 -0.00085 -0.00085 2.08166 R8 4.11225 -0.00021 0.00000 0.00429 0.00391 4.11615 R9 4.51455 0.00045 0.00000 0.00714 0.00703 4.52158 R10 2.87632 -0.00086 0.00000 0.00196 0.00212 2.87844 R11 2.12389 0.00004 0.00000 -0.00074 -0.00074 2.12314 R12 2.12696 0.00015 0.00000 0.00018 0.00018 2.12714 R13 2.82391 0.00008 0.00000 0.00281 0.00268 2.82658 R14 2.11789 0.00000 0.00000 0.00135 0.00135 2.11924 R15 2.12801 -0.00002 0.00000 0.00737 0.00822 2.13622 R16 2.08323 0.00026 0.00000 0.00039 0.00039 2.08362 R17 4.07422 0.00091 0.00000 0.01096 0.01058 4.08480 R18 4.53510 0.00118 0.00000 0.01607 0.01591 4.55101 R19 4.88119 0.00243 0.00000 0.09203 0.09269 4.97388 R20 4.56687 0.00192 0.00000 0.05144 0.05201 4.61888 R21 4.03999 0.00144 0.00000 0.07790 0.07878 4.11878 R22 4.83861 0.00101 0.00000 0.05478 0.05527 4.89389 R23 2.66635 0.00067 0.00000 -0.00280 -0.00290 2.66345 R24 2.81138 0.00184 0.00000 -0.00601 -0.00672 2.80466 R25 2.06350 0.00018 0.00000 0.00104 0.00115 2.06465 R26 2.80631 0.00222 0.00000 0.00085 0.00069 2.80700 R27 2.06406 0.00027 0.00000 0.00040 0.00050 2.06456 R28 2.66149 0.00135 0.00000 0.00041 0.00033 2.66182 R29 2.30655 -0.00009 0.00000 -0.00034 -0.00034 2.30621 R30 2.66112 0.00190 0.00000 -0.00342 -0.00462 2.65651 R31 2.30704 -0.00036 0.00000 -0.00892 -0.01038 2.29667 A1 2.06390 0.00008 0.00000 0.00629 0.00628 2.07018 A2 2.10154 -0.00007 0.00000 -0.00419 -0.00418 2.09736 A3 2.10584 -0.00002 0.00000 -0.00286 -0.00286 2.10298 A4 2.05507 -0.00019 0.00000 0.00252 0.00243 2.05750 A5 2.10306 -0.00001 0.00000 -0.00078 -0.00076 2.10231 A6 2.10988 0.00025 0.00000 -0.00032 -0.00030 2.10959 A7 2.07056 -0.00030 0.00000 -0.00514 -0.00508 2.06549 A8 2.10574 0.00011 0.00000 0.00450 0.00449 2.11023 A9 1.60707 0.00023 0.00000 0.01534 0.01533 1.62240 A10 1.43323 0.00027 0.00000 0.02260 0.02262 1.45585 A11 2.02540 0.00036 0.00000 0.00343 0.00339 2.02879 A12 1.77545 -0.00050 0.00000 -0.01727 -0.01738 1.75808 A13 2.24412 -0.00047 0.00000 -0.01913 -0.01926 2.22486 A14 1.71088 -0.00018 0.00000 -0.00504 -0.00503 1.70585 A15 1.42318 -0.00019 0.00000 -0.00907 -0.00909 1.41410 A16 1.97221 -0.00010 0.00000 0.00376 0.00377 1.97597 A17 1.92212 0.00049 0.00000 0.00132 0.00144 1.92355 A18 1.87420 -0.00020 0.00000 -0.00683 -0.00696 1.86724 A19 1.91295 -0.00006 0.00000 0.00072 0.00065 1.91360 A20 1.91214 -0.00003 0.00000 0.00084 0.00091 1.91304 A21 1.86694 -0.00010 0.00000 -0.00015 -0.00015 1.86679 A22 1.97386 0.00033 0.00000 0.00208 0.00177 1.97564 A23 1.93404 -0.00029 0.00000 -0.00578 -0.00585 1.92818 A24 1.89650 -0.00030 0.00000 -0.00288 -0.00282 1.89369 A25 1.91539 -0.00055 0.00000 -0.01634 -0.01636 1.89903 A26 1.86305 0.00102 0.00000 0.02747 0.02775 1.89080 A27 1.87706 -0.00018 0.00000 -0.00338 -0.00363 1.87343 A28 2.10688 0.00062 0.00000 -0.00620 -0.00602 2.10086 A29 2.09144 -0.00024 0.00000 0.00749 0.00746 2.09890 A30 1.64794 -0.00037 0.00000 0.00089 0.00082 1.64876 A31 1.47129 -0.00045 0.00000 -0.00011 -0.00014 1.47115 A32 2.01093 -0.00007 0.00000 0.00086 0.00072 2.01165 A33 1.68599 -0.00020 0.00000 -0.00163 -0.00176 1.68423 A34 2.15021 -0.00030 0.00000 -0.00220 -0.00233 2.14789 A35 1.74034 -0.00018 0.00000 -0.00490 -0.00474 1.73560 A36 1.45109 -0.00012 0.00000 0.00015 0.00023 1.45132 A37 1.51609 -0.00092 0.00000 -0.03986 -0.04021 1.47588 A38 2.26211 -0.00047 0.00000 -0.04057 -0.04155 2.22056 A39 2.12740 -0.00082 0.00000 -0.05444 -0.05478 2.07262 A40 2.37745 -0.00096 0.00000 -0.05133 -0.05233 2.32513 A41 0.98010 0.00028 0.00000 -0.01801 -0.01814 0.96196 A42 1.01752 -0.00014 0.00000 -0.02207 -0.02221 0.99531 A43 0.92777 0.00009 0.00000 -0.01164 -0.01235 0.91542 A44 0.90845 -0.00004 0.00000 -0.00261 -0.00263 0.90582 A45 1.85484 0.00018 0.00000 0.00790 0.00797 1.86280 A46 1.77065 -0.00025 0.00000 -0.00490 -0.00497 1.76568 A47 1.66021 0.00024 0.00000 0.00246 0.00246 1.66267 A48 2.29574 0.00006 0.00000 0.00313 0.00316 2.29890 A49 1.86460 0.00015 0.00000 0.00223 0.00216 1.86676 A50 2.20232 -0.00016 0.00000 -0.00270 -0.00268 2.19964 A51 2.10174 -0.00006 0.00000 -0.00314 -0.00315 2.09859 A52 1.89400 -0.00009 0.00000 -0.00372 -0.00386 1.89014 A53 1.73663 0.00002 0.00000 0.01090 0.01099 1.74762 A54 1.86988 -0.00011 0.00000 -0.00261 -0.00271 1.86718 A55 2.20201 -0.00006 0.00000 -0.00037 -0.00027 2.20174 A56 2.10870 0.00006 0.00000 -0.00091 -0.00097 2.10773 A57 1.90119 0.00025 0.00000 0.00048 0.00023 1.90142 A58 2.35261 0.00035 0.00000 0.00214 0.00227 2.35488 A59 2.02932 -0.00060 0.00000 -0.00259 -0.00246 2.02686 A60 1.69682 0.00000 0.00000 0.00589 0.00594 1.70276 A61 1.88625 -0.00041 0.00000 -0.00174 -0.00161 1.88464 A62 1.90206 0.00011 0.00000 0.00155 0.00185 1.90391 A63 2.35812 -0.00033 0.00000 -0.00842 -0.00807 2.35005 A64 2.02293 0.00022 0.00000 0.00694 0.00627 2.02921 D1 -0.06807 0.00049 0.00000 0.00759 0.00761 -0.06045 D2 2.88890 0.00079 0.00000 0.01608 0.01610 2.90500 D3 -3.04558 0.00051 0.00000 0.01304 0.01304 -3.03254 D4 -0.08862 0.00082 0.00000 0.02153 0.02153 -0.06709 D5 0.58741 -0.00044 0.00000 0.00316 0.00307 0.59048 D6 -2.97694 0.00039 0.00000 0.00924 0.00918 -2.96776 D7 -1.16438 -0.00009 0.00000 0.00569 0.00576 -1.15863 D8 -1.60301 0.00003 0.00000 0.00774 0.00774 -1.59527 D9 -2.71868 -0.00047 0.00000 -0.00243 -0.00249 -2.72117 D10 0.00016 0.00036 0.00000 0.00365 0.00361 0.00376 D11 1.81271 -0.00013 0.00000 0.00010 0.00019 1.81290 D12 1.37408 0.00000 0.00000 0.00215 0.00217 1.37625 D13 -0.60531 0.00041 0.00000 0.00067 0.00076 -0.60455 D14 2.97549 -0.00014 0.00000 -0.00726 -0.00722 2.96827 D15 1.21973 -0.00009 0.00000 -0.01137 -0.01144 1.20829 D16 1.66216 -0.00006 0.00000 -0.00970 -0.00971 1.65245 D17 2.72167 0.00013 0.00000 -0.00780 -0.00772 2.71395 D18 0.01928 -0.00042 0.00000 -0.01573 -0.01569 0.00359 D19 -1.73648 -0.00037 0.00000 -0.01984 -0.01992 -1.75639 D20 -1.29405 -0.00034 0.00000 -0.01818 -0.01819 -1.31224 D21 0.73764 -0.00041 0.00000 -0.01718 -0.01720 0.72043 D22 2.88336 -0.00020 0.00000 -0.01258 -0.01258 2.87077 D23 -1.37294 -0.00018 0.00000 -0.01589 -0.01590 -1.38884 D24 -2.82331 0.00006 0.00000 -0.00922 -0.00919 -2.83250 D25 -0.67759 0.00027 0.00000 -0.00461 -0.00457 -0.68216 D26 1.34930 0.00029 0.00000 -0.00793 -0.00789 1.34141 D27 -0.98932 -0.00030 0.00000 -0.02361 -0.02363 -1.01295 D28 1.15640 -0.00010 0.00000 -0.01900 -0.01901 1.13739 D29 -3.09990 -0.00007 0.00000 -0.02232 -0.02233 -3.12222 D30 -1.07107 -0.00018 0.00000 -0.03141 -0.03129 -1.10236 D31 1.07465 0.00003 0.00000 -0.02681 -0.02667 1.04798 D32 3.10154 0.00006 0.00000 -0.03013 -0.02999 3.07155 D33 -1.03304 0.00014 0.00000 0.02036 0.02031 -1.01273 D34 -2.98405 0.00027 0.00000 0.01974 0.01983 -2.96422 D35 1.05823 -0.00019 0.00000 0.01627 0.01611 1.07434 D36 -0.89278 -0.00006 0.00000 0.01564 0.01563 -0.87715 D37 3.13215 0.00000 0.00000 0.01356 0.01352 -3.13751 D38 1.18115 0.00014 0.00000 0.01293 0.01304 1.19418 D39 -0.22658 0.00000 0.00000 0.02302 0.02303 -0.20355 D40 -2.38570 0.00071 0.00000 0.04741 0.04756 -2.33814 D41 1.83874 0.00128 0.00000 0.05666 0.05704 1.89578 D42 -2.37738 -0.00051 0.00000 0.01812 0.01801 -2.35937 D43 1.74668 0.00020 0.00000 0.04251 0.04254 1.78922 D44 -0.31206 0.00077 0.00000 0.05176 0.05202 -0.26004 D45 1.86232 -0.00034 0.00000 0.01739 0.01728 1.87960 D46 -0.29680 0.00037 0.00000 0.04178 0.04181 -0.25499 D47 -2.35555 0.00094 0.00000 0.05103 0.05129 -2.30426 D48 -0.40561 0.00039 0.00000 -0.01702 -0.01690 -0.42252 D49 3.14032 -0.00036 0.00000 -0.02447 -0.02438 3.11593 D50 1.32484 -0.00004 0.00000 -0.01829 -0.01829 1.30655 D51 1.41854 0.00002 0.00000 -0.02404 -0.02387 1.39467 D52 1.76372 -0.00018 0.00000 -0.03550 -0.03548 1.72824 D53 -0.97354 -0.00092 0.00000 -0.04295 -0.04296 -1.01649 D54 -2.78902 -0.00060 0.00000 -0.03677 -0.03686 -2.82588 D55 -2.69531 -0.00055 0.00000 -0.04252 -0.04244 -2.73776 D56 -2.49028 -0.00011 0.00000 -0.03279 -0.03321 -2.52349 D57 1.05565 -0.00085 0.00000 -0.04024 -0.04068 1.01496 D58 -0.75983 -0.00053 0.00000 -0.03407 -0.03459 -0.79442 D59 -0.66613 -0.00048 0.00000 -0.03981 -0.04017 -0.70630 D60 -1.52516 -0.00057 0.00000 -0.00166 -0.00150 -1.52666 D61 -0.83214 -0.00085 0.00000 -0.04245 -0.04086 -0.87300 D62 -1.58174 -0.00066 0.00000 0.00031 0.00028 -1.58146 D63 -2.13850 -0.00004 0.00000 0.03993 0.03773 -2.10077 D64 0.60891 0.00025 0.00000 0.01538 0.01572 0.62463 D65 1.30193 -0.00003 0.00000 -0.02541 -0.02364 1.27829 D66 0.55233 0.00017 0.00000 0.01735 0.01749 0.56982 D67 -0.00443 0.00078 0.00000 0.05697 0.05495 0.05052 D68 2.66349 0.00004 0.00000 0.00880 0.00909 2.67258 D69 -2.92668 -0.00023 0.00000 -0.03200 -0.03027 -2.95694 D70 2.60691 -0.00004 0.00000 0.01076 0.01086 2.61778 D71 2.05015 0.00058 0.00000 0.05039 0.04832 2.09847 D72 2.49638 0.00045 0.00000 -0.00085 -0.00094 2.49543 D73 1.03550 0.00029 0.00000 0.00334 0.00335 1.03885 D74 2.98202 0.00042 0.00000 0.00648 0.00638 2.98840 D75 0.37327 -0.00009 0.00000 0.00557 0.00533 0.37860 D76 -1.08761 -0.00024 0.00000 0.00976 0.00962 -1.07798 D77 0.85891 -0.00012 0.00000 0.01291 0.01266 0.87157 D78 -1.66985 0.00007 0.00000 0.00616 0.00604 -1.66380 D79 -3.13072 -0.00008 0.00000 0.01034 0.01033 -3.12039 D80 -1.18420 0.00004 0.00000 0.01349 0.01337 -1.17084 D81 -0.50228 0.00006 0.00000 -0.00777 -0.00766 -0.50994 D82 1.35949 0.00011 0.00000 0.00074 0.00096 1.36045 D83 -1.26915 -0.00012 0.00000 -0.00363 -0.00355 -1.27270 D84 -3.00959 -0.00003 0.00000 -0.01032 -0.01058 -3.02017 D85 -1.14782 0.00002 0.00000 -0.00181 -0.00197 -1.14979 D86 2.50673 -0.00021 0.00000 -0.00618 -0.00648 2.50025 D87 2.15217 -0.00011 0.00000 -0.01206 -0.01179 2.14038 D88 -2.26925 -0.00006 0.00000 -0.00355 -0.00317 -2.27242 D89 1.38530 -0.00029 0.00000 -0.00792 -0.00768 1.37762 D90 0.27253 0.00027 0.00000 0.04905 0.04804 0.32058 D91 1.14833 -0.00041 0.00000 0.00200 0.00229 1.15062 D92 2.42683 -0.00081 0.00000 -0.01151 -0.01104 2.41579 D93 -0.00928 -0.00022 0.00000 -0.01399 -0.01402 -0.02330 D94 1.85099 -0.00028 0.00000 -0.00433 -0.00436 1.84662 D95 -1.76520 -0.00049 0.00000 -0.01305 -0.01315 -1.77835 D96 -0.91512 -0.00023 0.00000 -0.01109 -0.01107 -0.92619 D97 0.94516 -0.00029 0.00000 -0.00142 -0.00142 0.94374 D98 -2.67103 -0.00050 0.00000 -0.01015 -0.01020 -2.68123 D99 -1.88939 -0.00007 0.00000 -0.01265 -0.01262 -1.90201 D100 -0.02912 -0.00013 0.00000 -0.00299 -0.00296 -0.03208 D101 2.63788 -0.00034 0.00000 -0.01172 -0.01175 2.62613 D102 1.75396 0.00006 0.00000 -0.00469 -0.00458 1.74938 D103 -2.66895 0.00000 0.00000 0.00498 0.00508 -2.66388 D104 -0.00195 -0.00020 0.00000 -0.00375 -0.00371 -0.00566 D105 -1.90003 0.00003 0.00000 -0.00548 -0.00554 -1.90557 D106 1.22690 -0.00001 0.00000 0.00081 0.00099 1.22789 D107 0.03905 0.00018 0.00000 0.00196 0.00191 0.04096 D108 -3.11720 0.00014 0.00000 0.00825 0.00844 -3.10876 D109 2.71368 0.00001 0.00000 -0.00542 -0.00553 2.70815 D110 -0.44257 -0.00003 0.00000 0.00086 0.00100 -0.44158 D111 1.98001 -0.00007 0.00000 0.00268 0.00254 1.98255 D112 -1.17465 0.00012 0.00000 0.00684 0.00667 -1.16798 D113 0.01011 0.00006 0.00000 0.00314 0.00316 0.01327 D114 3.13864 0.00024 0.00000 0.00729 0.00729 -3.13726 D115 -2.68745 0.00029 0.00000 0.01109 0.01111 -2.67634 D116 0.44108 0.00047 0.00000 0.01524 0.01524 0.45632 D117 -1.07221 0.00017 0.00000 -0.01829 -0.01852 -1.09073 D118 0.01451 0.00005 0.00000 -0.00199 -0.00205 0.01245 D119 2.07973 0.00002 0.00000 -0.02162 -0.02182 2.05791 D120 -3.11675 -0.00011 0.00000 -0.00531 -0.00535 -3.12209 D121 -0.03274 -0.00013 0.00000 0.00010 0.00017 -0.03257 D122 3.12035 -0.00010 0.00000 -0.00470 -0.00488 3.11547 Item Value Threshold Converged? Maximum Force 0.003659 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.068297 0.001800 NO RMS Displacement 0.013273 0.001200 NO Predicted change in Energy=-1.541815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.050214 0.709425 -0.940733 2 6 0 1.434488 -0.523697 -0.409522 3 6 0 0.433805 -1.371681 0.058299 4 6 0 -0.769691 -0.761875 0.701836 5 6 0 -1.269952 0.483260 -0.018948 6 6 0 -0.308724 0.997215 -1.043252 7 1 0 1.796583 1.364205 -1.413880 8 1 0 2.470018 -0.877556 -0.515095 9 1 0 0.659050 -2.413699 0.335620 10 1 0 -1.598376 -1.517499 0.769721 11 1 0 -0.479756 -0.496870 1.756712 12 1 0 -1.486615 1.301805 0.716375 13 1 0 -2.241822 0.230962 -0.538285 14 1 0 -0.648117 1.883916 -1.603886 15 6 0 -0.692445 -0.528131 -2.525992 16 6 0 -0.329957 -1.759712 -1.944334 17 6 0 -1.591232 -2.469498 -1.609969 18 8 0 -2.683158 -1.672810 -2.006282 19 6 0 -2.174923 -0.499625 -2.590664 20 8 0 -2.996290 0.289273 -3.014996 21 8 0 -1.866602 -3.543081 -1.099136 22 1 0 -0.099258 0.042663 -3.244344 23 1 0 0.590841 -2.316081 -2.134540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396582 0.000000 3 C 2.389357 1.392588 0.000000 4 C 2.859162 2.479970 1.494793 0.000000 5 C 2.506792 2.912131 2.519833 1.523205 0.000000 6 C 1.392855 2.398661 2.715959 2.520361 1.495763 7 H 1.099852 2.168876 3.392573 3.947434 3.482174 8 H 2.171525 1.099401 2.172350 3.462660 4.010655 9 H 3.396467 2.174546 1.101565 2.214484 3.498448 10 H 3.860036 3.402430 2.158042 1.123520 2.175523 11 H 3.327486 2.890955 2.117662 1.125634 2.176702 12 H 3.087462 3.623941 3.356874 2.184712 1.121454 13 H 3.350879 3.755176 3.175430 2.165824 1.130441 14 H 2.168762 3.400052 3.812129 3.511601 2.204663 15 C 2.661099 3.000551 2.942545 3.237202 2.764361 16 C 3.001454 2.645118 2.178174 2.862038 3.101875 17 C 4.186963 3.792387 2.844133 2.989205 3.369473 18 O 4.555053 4.563454 3.750817 3.438759 3.255040 19 C 3.819108 4.217323 3.818762 3.589430 2.898061 20 O 4.566540 5.203961 4.895862 4.458419 3.463261 21 O 5.159139 4.526527 3.368457 3.490247 4.211202 22 H 2.659414 3.272515 3.632076 4.082781 3.459455 23 H 3.284796 2.626798 2.392717 3.508794 3.971723 6 7 8 9 10 6 C 0.000000 7 H 2.168955 0.000000 8 H 3.393394 2.507354 0.000000 9 H 3.804236 4.315935 2.522510 0.000000 10 H 3.357658 4.959646 4.314176 2.467305 0.000000 11 H 3.178260 4.324116 3.742618 2.643978 1.807525 12 H 2.139273 3.914240 4.681995 4.307416 2.822023 13 H 2.139860 4.284813 4.840535 4.021567 2.276405 14 H 1.102604 2.506544 4.305109 4.892838 4.255189 15 C 2.161583 3.318582 3.763904 3.683847 3.558270 16 C 2.900526 3.816073 3.265085 2.569830 3.005604 17 C 3.739531 5.119865 4.497419 2.975264 2.563060 18 O 3.700594 5.444491 5.423218 4.147744 2.984471 19 C 2.849160 4.542196 5.101597 4.500913 3.558182 20 O 3.407634 5.166303 6.123032 5.647495 4.420710 21 O 4.800458 6.131839 5.123710 3.116560 2.769035 22 H 2.408288 2.948099 3.859635 4.407367 4.560064 23 H 3.602507 3.939247 2.867623 2.473029 3.723592 11 12 13 14 15 11 H 0.000000 12 H 2.308960 0.000000 13 H 2.983559 1.814171 0.000000 14 H 4.121905 2.534865 2.531335 0.000000 15 C 4.288096 3.806877 2.632065 2.582676 0.000000 16 C 3.913433 4.217834 3.097577 3.673303 1.409438 17 C 4.057238 4.432330 2.977290 4.454404 2.327192 18 O 4.516408 4.206294 2.444205 4.117476 2.354428 19 C 4.666184 3.828241 2.179562 2.997688 1.484162 20 O 5.451620 4.150599 2.589734 3.169864 2.492986 21 O 4.399842 5.187812 3.833894 5.584960 3.536169 22 H 5.044446 4.381495 3.456702 2.526373 1.092568 23 H 4.426912 5.052983 4.130307 4.410962 2.235357 16 17 18 19 20 16 C 0.000000 17 C 1.485399 0.000000 18 O 2.355620 1.408573 0.000000 19 C 2.325825 2.276589 1.405762 0.000000 20 O 3.529021 3.399868 2.228301 1.215344 0.000000 21 O 2.501209 1.220394 2.233292 3.403284 4.430988 22 H 2.234234 3.347853 3.339489 2.242712 2.916541 23 H 1.092517 2.249479 3.339060 3.340211 4.520020 21 22 23 21 O 0.000000 22 H 4.536847 0.000000 23 H 2.935408 2.696585 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 -2.291150 -0.830056 -0.605296 2 6 0 -2.352289 0.562251 -0.695766 3 6 0 -1.460708 1.304777 0.074325 4 6 0 -1.081667 0.782311 1.422569 5 6 0 -0.843354 -0.722053 1.438287 6 6 0 -1.300631 -1.404074 0.188066 7 1 0 -2.904920 -1.454690 -1.270721 8 1 0 -2.964088 1.043878 -1.471924 9 1 0 -1.351936 2.390678 -0.075446 10 1 0 -0.167117 1.313521 1.801661 11 1 0 -1.924409 1.038627 2.123383 12 1 0 -1.359657 -1.191902 2.315973 13 1 0 0.264957 -0.908401 1.560015 14 1 0 -1.121093 -2.491386 0.152649 15 6 0 0.328109 -0.734680 -1.065552 16 6 0 0.258849 0.672537 -1.103739 17 6 0 1.362182 1.184486 -0.251111 18 8 0 2.083221 0.091741 0.268593 19 6 0 1.500389 -1.087772 -0.226609 20 8 0 2.027809 -2.130121 0.108646 21 8 0 1.759654 2.292581 0.070607 22 1 0 -0.014096 -1.416424 -1.847745 23 1 0 -0.141491 1.276136 -1.921656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2297198 0.8760240 0.6712793 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7092419125 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.478711810538E-01 A.U. after 14 cycles Convg = 0.6187D-08 -V/T = 0.9997 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 0.000895471 0.001186399 -0.002054882 2 6 -0.000045123 -0.000773606 -0.001405388 3 6 -0.003101120 0.002172805 0.003455604 4 6 0.001123313 -0.000678583 -0.002034850 5 6 0.000939108 -0.004231734 -0.005632884 6 6 -0.002739487 0.001177953 0.006438286 7 1 0.000026977 -0.000179306 -0.000573212 8 1 0.000350771 0.000531382 0.000751428 9 1 -0.000329249 0.000008793 -0.000327778 10 1 0.000284280 -0.000104857 -0.000286008 11 1 -0.000558475 0.000037423 -0.000018634 12 1 0.000745784 -0.000267316 0.000836576 13 1 -0.000307577 0.004883850 0.007764154 14 1 -0.000047447 -0.000925109 -0.001026265 15 6 0.007282727 -0.000716333 -0.002748374 16 6 0.003123197 0.000410934 0.001012491 17 6 -0.000096636 -0.002121075 0.000896608 18 8 -0.003635175 -0.004155625 0.000620500 19 6 0.004862378 -0.003034404 0.000623242 20 8 -0.008622844 0.007633975 -0.005140181 21 8 -0.000135728 -0.000099046 0.000371004 22 1 0.000347386 -0.000279439 -0.000586116 23 1 -0.000362532 -0.000477080 -0.000935320 ------------------------------------------------------------------- Cartesian Forces: Max 0.008622844 RMS 0.002781882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008811099 RMS 0.000969104 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 20 21 22 Eigenvalues --- -0.05849 -0.00342 0.00459 0.00600 0.00707 Eigenvalues --- 0.00757 0.00836 0.00885 0.01003 0.01045 Eigenvalues --- 0.01191 0.01407 0.01483 0.01672 0.01834 Eigenvalues --- 0.01930 0.02122 0.02333 0.02504 0.02620 Eigenvalues --- 0.02748 0.02940 0.03129 0.03316 0.03471 Eigenvalues --- 0.03578 0.04051 0.04357 0.05121 0.05272 Eigenvalues --- 0.05686 0.06201 0.07312 0.07716 0.08430 Eigenvalues --- 0.09281 0.09567 0.11243 0.13068 0.13183 Eigenvalues --- 0.16656 0.17817 0.19033 0.22033 0.25036 Eigenvalues --- 0.27483 0.28476 0.30020 0.31233 0.32317 Eigenvalues --- 0.33858 0.34404 0.34899 0.35189 0.35794 Eigenvalues --- 0.36895 0.41580 0.57238 0.64046 0.66991 Eigenvalues --- 0.77172 0.86407 1.212641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D109 D110 D102 1 0.45617 0.37244 0.19671 0.19156 -0.18822 A48 D103 D98 D101 D95 1 -0.18655 -0.18396 0.16757 0.15443 0.15124 RFO step: Lambda0=9.527657741D-06 Lambda=-6.48145407D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.293 Iteration 1 RMS(Cart)= 0.01513603 RMS(Int)= 0.00018840 Iteration 2 RMS(Cart)= 0.00018104 RMS(Int)= 0.00010748 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63916 0.00015 0.00000 0.00117 0.00109 2.64025 R2 2.63211 0.00013 0.00000 0.00248 0.00246 2.63457 R3 2.07842 0.00016 0.00000 -0.00062 -0.00062 2.07779 R4 2.63161 0.00081 0.00000 0.00201 0.00196 2.63357 R5 2.07757 0.00009 0.00000 0.00009 0.00009 2.07766 R6 2.82475 -0.00260 0.00000 -0.00540 -0.00538 2.81937 R7 2.08166 -0.00016 0.00000 0.00047 0.00047 2.08212 R8 4.11615 -0.00077 0.00000 -0.00400 -0.00407 4.11208 R9 4.52158 0.00072 0.00000 0.01859 0.01863 4.54021 R10 2.87844 -0.00087 0.00000 -0.00451 -0.00451 2.87393 R11 2.12314 -0.00016 0.00000 0.00066 0.00066 2.12381 R12 2.12714 -0.00015 0.00000 0.00051 0.00051 2.12765 R13 2.82658 -0.00150 0.00000 -0.00962 -0.00972 2.81686 R14 2.11924 0.00021 0.00000 0.00264 0.00264 2.12188 R15 2.13622 -0.00142 0.00000 -0.02261 -0.02271 2.11351 R16 2.08362 -0.00021 0.00000 -0.00035 -0.00035 2.08327 R17 4.08480 -0.00009 0.00000 0.01585 0.01610 4.10090 R18 4.55101 0.00066 0.00000 0.04710 0.04718 4.59819 R19 4.97388 0.00223 0.00000 0.07716 0.07701 5.05090 R20 4.61888 0.00193 0.00000 0.05557 0.05563 4.67450 R21 4.11878 0.00032 0.00000 0.07543 0.07542 4.19420 R22 4.89389 0.00398 0.00000 0.06605 0.06606 4.95995 R23 2.66345 0.00104 0.00000 0.00215 0.00232 2.66577 R24 2.80466 0.00339 0.00000 0.01310 0.01310 2.81776 R25 2.06465 -0.00001 0.00000 -0.00117 -0.00114 2.06352 R26 2.80700 0.00253 0.00000 0.00523 0.00524 2.81224 R27 2.06456 -0.00032 0.00000 -0.00028 -0.00021 2.06435 R28 2.66182 0.00187 0.00000 0.00200 0.00192 2.66373 R29 2.30621 0.00027 0.00000 0.00024 0.00024 2.30645 R30 2.65651 0.00325 0.00000 0.01015 0.00999 2.66649 R31 2.29667 0.00881 0.00000 0.01401 0.01400 2.31067 A1 2.07018 -0.00070 0.00000 -0.00816 -0.00828 2.06190 A2 2.09736 0.00040 0.00000 0.00486 0.00492 2.10227 A3 2.10298 0.00035 0.00000 0.00372 0.00378 2.10675 A4 2.05750 -0.00018 0.00000 0.00214 0.00199 2.05949 A5 2.10231 -0.00006 0.00000 -0.00191 -0.00186 2.10045 A6 2.10959 0.00032 0.00000 0.00132 0.00137 2.11095 A7 2.06549 0.00022 0.00000 0.01094 0.01096 2.07644 A8 2.11023 -0.00006 0.00000 -0.00107 -0.00110 2.10913 A9 1.62240 -0.00018 0.00000 -0.00177 -0.00177 1.62063 A10 1.45585 -0.00023 0.00000 0.00502 0.00508 1.46093 A11 2.02879 -0.00004 0.00000 -0.00512 -0.00517 2.02362 A12 1.75808 0.00020 0.00000 -0.00458 -0.00461 1.75346 A13 2.22486 0.00006 0.00000 -0.00853 -0.00874 2.21612 A14 1.70585 -0.00026 0.00000 -0.00480 -0.00480 1.70105 A15 1.41410 -0.00012 0.00000 -0.00913 -0.00913 1.40497 A16 1.97597 0.00070 0.00000 -0.00455 -0.00480 1.97118 A17 1.92355 -0.00008 0.00000 -0.00382 -0.00375 1.91981 A18 1.86724 -0.00025 0.00000 0.00898 0.00907 1.87631 A19 1.91360 -0.00007 0.00000 0.00742 0.00747 1.92106 A20 1.91304 -0.00044 0.00000 -0.00451 -0.00439 1.90865 A21 1.86679 0.00010 0.00000 -0.00360 -0.00363 1.86316 A22 1.97564 -0.00030 0.00000 0.00761 0.00737 1.98301 A23 1.92818 -0.00012 0.00000 -0.00914 -0.00914 1.91904 A24 1.89369 0.00028 0.00000 0.00574 0.00602 1.89971 A25 1.89903 -0.00016 0.00000 -0.00051 -0.00024 1.89879 A26 1.89080 0.00119 0.00000 -0.01024 -0.01039 1.88041 A27 1.87343 -0.00089 0.00000 0.00654 0.00644 1.87987 A28 2.10086 0.00085 0.00000 0.00633 0.00642 2.10728 A29 2.09890 -0.00066 0.00000 -0.00415 -0.00454 2.09436 A30 1.64876 -0.00045 0.00000 -0.01878 -0.01896 1.62979 A31 1.47115 -0.00067 0.00000 -0.02381 -0.02380 1.44735 A32 2.01165 0.00004 0.00000 0.00548 0.00557 2.01722 A33 1.68423 0.00010 0.00000 0.01906 0.01901 1.70324 A34 2.14789 0.00002 0.00000 0.01495 0.01481 2.16270 A35 1.73560 -0.00019 0.00000 -0.01865 -0.01860 1.71700 A36 1.45132 -0.00018 0.00000 -0.01105 -0.01102 1.44030 A37 1.47588 -0.00117 0.00000 -0.00697 -0.00716 1.46873 A38 2.22056 -0.00063 0.00000 -0.02096 -0.02105 2.19951 A39 2.07262 -0.00065 0.00000 -0.01359 -0.01369 2.05893 A40 2.32513 0.00046 0.00000 0.00032 -0.00005 2.32508 A41 0.96196 0.00078 0.00000 -0.01109 -0.01092 0.95104 A42 0.99531 0.00209 0.00000 -0.00671 -0.00661 0.98870 A43 0.91542 0.00150 0.00000 -0.01184 -0.01178 0.90364 A44 0.90582 -0.00051 0.00000 -0.02290 -0.02283 0.88299 A45 1.86280 -0.00009 0.00000 -0.00898 -0.00921 1.85359 A46 1.76568 -0.00093 0.00000 -0.01825 -0.01815 1.74753 A47 1.66267 -0.00013 0.00000 -0.00980 -0.00990 1.65277 A48 2.29890 -0.00008 0.00000 0.00084 0.00080 2.29970 A49 1.86676 -0.00018 0.00000 -0.00084 -0.00099 1.86577 A50 2.19964 0.00023 0.00000 0.00545 0.00558 2.20522 A51 2.09859 0.00022 0.00000 -0.00143 -0.00141 2.09718 A52 1.89014 -0.00049 0.00000 0.00412 0.00403 1.89417 A53 1.74762 -0.00067 0.00000 -0.00368 -0.00370 1.74392 A54 1.86718 0.00046 0.00000 0.00153 0.00157 1.86874 A55 2.20174 -0.00016 0.00000 -0.00577 -0.00573 2.19600 A56 2.10773 -0.00021 0.00000 -0.00251 -0.00267 2.10506 A57 1.90142 0.00025 0.00000 0.00205 0.00199 1.90341 A58 2.35488 -0.00004 0.00000 -0.00252 -0.00249 2.35239 A59 2.02686 -0.00021 0.00000 0.00050 0.00053 2.02738 A60 1.70276 -0.00017 0.00000 -0.00885 -0.00896 1.69380 A61 1.88464 -0.00041 0.00000 -0.00036 -0.00032 1.88433 A62 1.90391 -0.00011 0.00000 -0.00211 -0.00202 1.90189 A63 2.35005 0.00087 0.00000 0.01485 0.01482 2.36487 A64 2.02921 -0.00077 0.00000 -0.01277 -0.01284 2.01636 D1 -0.06045 0.00037 0.00000 0.02321 0.02324 -0.03721 D2 2.90500 0.00088 0.00000 0.03315 0.03314 2.93814 D3 -3.03254 -0.00001 0.00000 0.02008 0.02012 -3.01242 D4 -0.06709 0.00051 0.00000 0.03002 0.03002 -0.03707 D5 0.59048 -0.00073 0.00000 -0.01551 -0.01558 0.57491 D6 -2.96776 -0.00009 0.00000 0.00693 0.00688 -2.96088 D7 -1.15863 -0.00074 0.00000 -0.02761 -0.02744 -1.18607 D8 -1.59527 -0.00057 0.00000 -0.01982 -0.01975 -1.61502 D9 -2.72117 -0.00035 0.00000 -0.01225 -0.01234 -2.73351 D10 0.00376 0.00029 0.00000 0.01019 0.01012 0.01388 D11 1.81290 -0.00036 0.00000 -0.02435 -0.02420 1.78870 D12 1.37625 -0.00019 0.00000 -0.01656 -0.01651 1.35974 D13 -0.60455 0.00043 0.00000 -0.00325 -0.00322 -0.60777 D14 2.96827 0.00016 0.00000 -0.01442 -0.01445 2.95382 D15 1.20829 0.00059 0.00000 -0.00749 -0.00753 1.20076 D16 1.65245 0.00043 0.00000 -0.00704 -0.00712 1.64533 D17 2.71395 -0.00005 0.00000 -0.01290 -0.01284 2.70111 D18 0.00359 -0.00032 0.00000 -0.02407 -0.02407 -0.02048 D19 -1.75639 0.00012 0.00000 -0.01714 -0.01715 -1.77354 D20 -1.31224 -0.00005 0.00000 -0.01669 -0.01674 -1.32898 D21 0.72043 -0.00037 0.00000 -0.02882 -0.02883 0.69160 D22 2.87077 -0.00001 0.00000 -0.02530 -0.02536 2.84541 D23 -1.38884 -0.00008 0.00000 -0.02653 -0.02657 -1.41541 D24 -2.83250 -0.00012 0.00000 -0.01741 -0.01739 -2.84989 D25 -0.68216 0.00024 0.00000 -0.01389 -0.01392 -0.69608 D26 1.34141 0.00017 0.00000 -0.01512 -0.01513 1.32628 D27 -1.01295 -0.00033 0.00000 -0.02717 -0.02712 -1.04007 D28 1.13739 0.00003 0.00000 -0.02365 -0.02365 1.11374 D29 -3.12222 -0.00004 0.00000 -0.02488 -0.02486 3.13611 D30 -1.10236 -0.00028 0.00000 -0.03992 -0.03980 -1.14216 D31 1.04798 0.00007 0.00000 -0.03640 -0.03633 1.01165 D32 3.07155 0.00001 0.00000 -0.03764 -0.03753 3.03402 D33 -1.01273 -0.00030 0.00000 0.01476 0.01474 -0.99798 D34 -2.96422 -0.00036 0.00000 0.01331 0.01330 -2.95092 D35 1.07434 -0.00009 0.00000 0.02484 0.02484 1.09918 D36 -0.87715 -0.00015 0.00000 0.02338 0.02339 -0.85376 D37 -3.13751 -0.00016 0.00000 0.01689 0.01688 -3.12062 D38 1.19418 -0.00022 0.00000 0.01543 0.01544 1.20962 D39 -0.20355 -0.00006 0.00000 0.03555 0.03559 -0.16796 D40 -2.33814 0.00045 0.00000 0.03758 0.03749 -2.30065 D41 1.89578 0.00143 0.00000 0.03147 0.03138 1.92716 D42 -2.35937 -0.00041 0.00000 0.03819 0.03830 -2.32107 D43 1.78922 0.00011 0.00000 0.04022 0.04020 1.82942 D44 -0.26004 0.00109 0.00000 0.03411 0.03409 -0.22595 D45 1.87960 -0.00023 0.00000 0.04086 0.04093 1.92053 D46 -0.25499 0.00029 0.00000 0.04289 0.04283 -0.21216 D47 -2.30426 0.00127 0.00000 0.03678 0.03672 -2.26753 D48 -0.42252 0.00020 0.00000 -0.01798 -0.01801 -0.44053 D49 3.11593 -0.00024 0.00000 -0.03713 -0.03719 3.07874 D50 1.30655 -0.00008 0.00000 -0.02712 -0.02730 1.27925 D51 1.39467 -0.00004 0.00000 -0.03511 -0.03523 1.35944 D52 1.72824 -0.00028 0.00000 -0.02488 -0.02490 1.70334 D53 -1.01649 -0.00072 0.00000 -0.04403 -0.04409 -1.06058 D54 -2.82588 -0.00057 0.00000 -0.03402 -0.03420 -2.86007 D55 -2.73776 -0.00052 0.00000 -0.04200 -0.04213 -2.77988 D56 -2.52349 -0.00077 0.00000 -0.02298 -0.02305 -2.54654 D57 1.01496 -0.00121 0.00000 -0.04213 -0.04223 0.97273 D58 -0.79442 -0.00106 0.00000 -0.03211 -0.03234 -0.82676 D59 -0.70630 -0.00101 0.00000 -0.04010 -0.04027 -0.74657 D60 -1.52666 -0.00005 0.00000 0.00675 0.00667 -1.51999 D61 -0.87300 0.00038 0.00000 0.00238 0.00249 -0.87051 D62 -1.58146 -0.00001 0.00000 0.01632 0.01618 -1.56528 D63 -2.10077 -0.00156 0.00000 0.03464 0.03474 -2.06603 D64 0.62463 0.00048 0.00000 0.01326 0.01292 0.63755 D65 1.27829 0.00092 0.00000 0.00889 0.00874 1.28703 D66 0.56982 0.00052 0.00000 0.02283 0.02244 0.59226 D67 0.05052 -0.00102 0.00000 0.04115 0.04099 0.09151 D68 2.67258 0.00044 0.00000 0.01081 0.01061 2.68319 D69 -2.95694 0.00088 0.00000 0.00644 0.00643 -2.95052 D70 2.61778 0.00048 0.00000 0.02037 0.02012 2.63790 D71 2.09847 -0.00106 0.00000 0.03870 0.03868 2.13715 D72 2.49543 0.00078 0.00000 0.01677 0.01664 2.51208 D73 1.03885 0.00108 0.00000 0.03141 0.03118 1.07004 D74 2.98840 0.00048 0.00000 0.02016 0.02008 3.00848 D75 0.37860 -0.00003 0.00000 0.01066 0.01067 0.38927 D76 -1.07798 0.00027 0.00000 0.02529 0.02521 -1.05277 D77 0.87157 -0.00033 0.00000 0.01405 0.01411 0.88567 D78 -1.66380 -0.00005 0.00000 0.00428 0.00443 -1.65938 D79 -3.12039 0.00025 0.00000 0.01892 0.01897 -3.10142 D80 -1.17084 -0.00035 0.00000 0.00768 0.00786 -1.16297 D81 -0.50994 -0.00009 0.00000 -0.01816 -0.01829 -0.52823 D82 1.36045 -0.00003 0.00000 -0.01853 -0.01857 1.34188 D83 -1.27270 -0.00016 0.00000 -0.01263 -0.01277 -1.28546 D84 -3.02017 0.00027 0.00000 -0.00503 -0.00505 -3.02522 D85 -1.14979 0.00034 0.00000 -0.00540 -0.00532 -1.15511 D86 2.50025 0.00021 0.00000 0.00050 0.00048 2.50073 D87 2.14038 -0.00038 0.00000 0.00275 0.00278 2.14316 D88 -2.27242 -0.00031 0.00000 0.00237 0.00251 -2.26991 D89 1.37762 -0.00045 0.00000 0.00828 0.00831 1.38593 D90 0.32058 -0.00049 0.00000 0.00438 0.00417 0.32475 D91 1.15062 -0.00058 0.00000 0.00588 0.00583 1.15645 D92 2.41579 0.00106 0.00000 0.00909 0.00916 2.42495 D93 -0.02330 -0.00015 0.00000 -0.02114 -0.02101 -0.04431 D94 1.84662 -0.00091 0.00000 -0.02290 -0.02281 1.82381 D95 -1.77835 -0.00077 0.00000 -0.03745 -0.03731 -1.81566 D96 -0.92619 0.00041 0.00000 0.00489 0.00487 -0.92132 D97 0.94374 -0.00035 0.00000 0.00313 0.00307 0.94681 D98 -2.68123 -0.00020 0.00000 -0.01141 -0.01143 -2.69267 D99 -1.90201 0.00101 0.00000 0.00345 0.00348 -1.89853 D100 -0.03208 0.00024 0.00000 0.00169 0.00168 -0.03040 D101 2.62613 0.00039 0.00000 -0.01286 -0.01282 2.61331 D102 1.74938 0.00041 0.00000 -0.00206 -0.00208 1.74730 D103 -2.66388 -0.00035 0.00000 -0.00382 -0.00388 -2.66776 D104 -0.00566 -0.00020 0.00000 -0.01836 -0.01838 -0.02405 D105 -1.90557 0.00021 0.00000 0.01104 0.01112 -1.89445 D106 1.22789 -0.00038 0.00000 0.00620 0.00623 1.23412 D107 0.04096 -0.00032 0.00000 -0.00649 -0.00649 0.03447 D108 -3.10876 -0.00091 0.00000 -0.01133 -0.01139 -3.12015 D109 2.70815 0.00025 0.00000 0.00103 0.00109 2.70924 D110 -0.44158 -0.00035 0.00000 -0.00382 -0.00380 -0.44538 D111 1.98255 -0.00076 0.00000 0.00710 0.00704 1.98959 D112 -1.16798 -0.00029 0.00000 0.01256 0.01251 -1.15547 D113 0.01327 -0.00009 0.00000 0.00360 0.00364 0.01691 D114 -3.13726 0.00037 0.00000 0.00905 0.00911 -3.12815 D115 -2.67634 -0.00023 0.00000 0.01837 0.01834 -2.65800 D116 0.45632 0.00023 0.00000 0.02383 0.02381 0.48013 D117 -1.09073 0.00061 0.00000 -0.01635 -0.01627 -1.10700 D118 0.01245 -0.00010 0.00000 -0.00758 -0.00763 0.00482 D119 2.05791 0.00024 0.00000 -0.02064 -0.02057 2.03734 D120 -3.12209 -0.00046 0.00000 -0.01186 -0.01193 -3.13403 D121 -0.03257 0.00026 0.00000 0.00872 0.00874 -0.02383 D122 3.11547 0.00073 0.00000 0.01243 0.01241 3.12789 Item Value Threshold Converged? Maximum Force 0.008811 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.064378 0.001800 NO RMS Displacement 0.015152 0.001200 NO Predicted change in Energy=-1.617676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043998 0.713079 -0.955106 2 6 0 1.432463 -0.513706 -0.410906 3 6 0 0.435251 -1.365507 0.060474 4 6 0 -0.777195 -0.775200 0.698765 5 6 0 -1.265592 0.481203 -0.005372 6 6 0 -0.319099 0.994209 -1.036352 7 1 0 1.781625 1.362662 -1.447948 8 1 0 2.473090 -0.856846 -0.501156 9 1 0 0.665489 -2.407505 0.334737 10 1 0 -1.600504 -1.539119 0.739695 11 1 0 -0.511905 -0.526609 1.764355 12 1 0 -1.455640 1.292779 0.746973 13 1 0 -2.235314 0.255909 -0.515027 14 1 0 -0.668353 1.868311 -1.610198 15 6 0 -0.675312 -0.532168 -2.537227 16 6 0 -0.324068 -1.760979 -1.940048 17 6 0 -1.593093 -2.459554 -1.599122 18 8 0 -2.681411 -1.663593 -2.010156 19 6 0 -2.164407 -0.492329 -2.603371 20 8 0 -2.997784 0.296227 -3.026207 21 8 0 -1.873756 -3.522516 -1.069024 22 1 0 -0.078877 0.031077 -3.257929 23 1 0 0.588477 -2.328915 -2.135144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397161 0.000000 3 C 2.392173 1.393626 0.000000 4 C 2.875240 2.486431 1.491946 0.000000 5 C 2.507981 2.904101 2.511482 1.520819 0.000000 6 C 1.394155 2.394360 2.709304 2.520177 1.490618 7 H 1.099521 2.172125 3.395728 3.965652 3.484757 8 H 2.170953 1.099451 2.174155 3.465664 4.001739 9 H 3.397794 2.175019 1.101812 2.208681 3.491330 10 H 3.864988 3.402094 2.153086 1.123871 2.179218 11 H 3.369440 2.917618 2.122278 1.125903 2.171557 12 H 3.079174 3.597946 3.333652 2.176959 1.122852 13 H 3.340144 3.749098 3.176808 2.159303 1.118421 14 H 2.166992 3.394957 3.803507 3.511596 2.203685 15 C 2.647598 2.994044 2.945480 3.246704 2.790276 16 C 2.993773 2.641849 2.176017 2.853142 3.107543 17 C 4.175476 3.788426 2.839961 2.963616 3.360855 18 O 4.543167 4.561118 3.753658 3.428343 3.259425 19 C 3.803111 4.212462 3.823184 3.592838 2.916374 20 O 4.560617 5.207964 4.906597 4.467034 3.487141 21 O 5.144564 4.518534 3.355588 3.446052 4.187003 22 H 2.651220 3.269018 3.636835 4.097945 3.491423 23 H 3.294497 2.642024 2.402576 3.508579 3.983750 6 7 8 9 10 6 C 0.000000 7 H 2.172145 0.000000 8 H 3.392515 2.510130 0.000000 9 H 3.797493 4.317162 2.524021 0.000000 10 H 3.348745 4.964364 4.312699 2.460245 0.000000 11 H 3.192807 4.375902 3.761886 2.639666 1.805589 12 H 2.135677 3.911834 4.649046 4.285001 2.835611 13 H 2.118666 4.269783 4.838128 4.028713 2.280228 14 H 1.102421 2.506871 4.304081 4.883084 4.242815 15 C 2.170101 3.288381 3.763434 3.682772 3.550795 16 C 2.899612 3.799110 3.272912 2.563564 2.976497 17 C 3.724009 5.101070 4.506445 2.973838 2.513427 18 O 3.686831 5.421530 5.431095 4.153753 2.957285 19 C 2.840864 4.510784 5.104759 4.506517 3.548218 20 O 3.409114 5.144992 6.134812 5.659124 4.416210 21 O 4.776906 6.113131 5.130628 3.108305 2.698147 22 H 2.433256 2.917296 3.860147 4.405452 4.556518 23 H 3.615825 3.939997 2.896319 2.472330 3.698664 11 12 13 14 15 11 H 0.000000 12 H 2.288203 0.000000 13 H 2.962778 1.809871 0.000000 14 H 4.140980 2.550943 2.500921 0.000000 15 C 4.304688 3.837357 2.672819 2.573272 0.000000 16 C 3.909162 4.222082 3.122721 3.660475 1.410664 17 C 4.027185 4.427534 2.993568 4.425571 2.331776 18 O 4.499602 4.224264 2.473641 4.084937 2.362701 19 C 4.670007 3.861835 2.219475 2.966006 1.491096 20 O 5.459500 4.196214 2.624693 3.146868 2.513805 21 O 4.342595 5.163307 3.835901 5.550395 3.540349 22 H 5.071672 4.418892 3.496324 2.537307 1.091967 23 H 4.434550 5.059810 4.156909 4.412696 2.233189 16 17 18 19 20 16 C 0.000000 17 C 1.488174 0.000000 18 O 2.360395 1.409588 0.000000 19 C 2.331592 2.281423 1.411048 0.000000 20 O 3.544094 3.406473 2.230100 1.222754 0.000000 21 O 2.502645 1.220518 2.234644 3.408920 4.435855 22 H 2.237944 3.353764 3.346942 2.247629 2.940071 23 H 1.092406 2.250253 3.339228 3.342254 4.532839 21 22 23 21 O 0.000000 22 H 4.543228 0.000000 23 H 2.936646 2.697326 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 -2.271444 -0.868164 -0.598676 2 6 0 -2.358276 0.522662 -0.699285 3 6 0 -1.475976 1.289855 0.059107 4 6 0 -1.073108 0.803200 1.410686 5 6 0 -0.841990 -0.699298 1.455128 6 6 0 -1.278985 -1.407575 0.218470 7 1 0 -2.861453 -1.513036 -1.265741 8 1 0 -2.991281 0.985400 -1.469980 9 1 0 -1.380325 2.374235 -0.111069 10 1 0 -0.151105 1.345576 1.755395 11 1 0 -1.897028 1.075425 2.128116 12 1 0 -1.379001 -1.143707 2.335422 13 1 0 0.251225 -0.892805 1.590408 14 1 0 -1.069877 -2.489624 0.190601 15 6 0 0.329500 -0.741267 -1.076964 16 6 0 0.246670 0.666445 -1.115161 17 6 0 1.344437 1.192057 -0.258831 18 8 0 2.081296 0.108802 0.261301 19 6 0 1.507567 -1.083335 -0.229310 20 8 0 2.054237 -2.117134 0.127814 21 8 0 1.722093 2.305857 0.067500 22 1 0 -0.005425 -1.430660 -1.854751 23 1 0 -0.147107 1.261519 -1.942312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2259414 0.8776912 0.6730591 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6540930046 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.487310696616E-01 A.U. after 14 cycles Convg = 0.8527D-08 -V/T = 0.9997 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 -0.001411959 0.000294317 0.000096724 2 6 0.000067695 -0.000422294 -0.000485899 3 6 -0.000488907 0.000952588 0.002186612 4 6 0.001599672 -0.000863630 -0.001099489 5 6 0.003110049 -0.001622437 -0.001855458 6 6 0.002611570 0.002500003 0.001416659 7 1 -0.000039188 -0.000210510 -0.000250108 8 1 0.000023248 -0.000013173 0.000201644 9 1 0.000246595 0.000033331 -0.000099271 10 1 -0.000164520 0.000323122 -0.000171427 11 1 0.000080603 -0.000433995 -0.000157964 12 1 0.000406373 0.000065390 0.000159802 13 1 -0.007248249 0.002548192 0.004302015 14 1 -0.000382483 -0.000249266 -0.000448743 15 6 -0.001593419 -0.001857448 -0.000810614 16 6 -0.000059969 0.001019457 -0.000797559 17 6 0.000048667 0.000283002 -0.000532544 18 8 0.001012163 -0.000645863 -0.000641571 19 6 -0.002814891 0.001518754 -0.001257712 20 8 0.004753575 -0.002725823 0.000517600 21 8 -0.000128849 0.000036626 -0.000011551 22 1 0.000431476 -0.000120898 -0.000031323 23 1 -0.000059251 -0.000409443 -0.000229824 ------------------------------------------------------------------- Cartesian Forces: Max 0.007248249 RMS 0.001595348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003638373 RMS 0.000513628 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 21 22 23 Eigenvalues --- -0.05859 -0.00941 0.00475 0.00567 0.00728 Eigenvalues --- 0.00772 0.00879 0.00925 0.01001 0.01065 Eigenvalues --- 0.01225 0.01448 0.01552 0.01697 0.01891 Eigenvalues --- 0.02113 0.02217 0.02313 0.02514 0.02634 Eigenvalues --- 0.02782 0.02986 0.03148 0.03310 0.03466 Eigenvalues --- 0.03572 0.04039 0.04356 0.05124 0.05249 Eigenvalues --- 0.05737 0.06179 0.07465 0.07804 0.08410 Eigenvalues --- 0.09238 0.09523 0.11226 0.13045 0.13121 Eigenvalues --- 0.16668 0.17818 0.19010 0.22131 0.25061 Eigenvalues --- 0.27436 0.28408 0.29962 0.31180 0.32316 Eigenvalues --- 0.33856 0.34404 0.34898 0.35189 0.35789 Eigenvalues --- 0.36893 0.41597 0.57271 0.63920 0.66945 Eigenvalues --- 0.77179 0.86792 1.212641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D109 D110 D102 1 0.45649 0.37165 0.19485 0.19074 -0.19021 D103 A48 D98 D101 D95 1 -0.18500 -0.18475 0.16356 0.15131 0.14590 RFO step: Lambda0=5.767732011D-05 Lambda=-1.07642149D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.01394756 RMS(Int)= 0.00073935 Iteration 2 RMS(Cart)= 0.00044170 RMS(Int)= 0.00055247 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00055247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64025 0.00026 0.00000 -0.00154 -0.00151 2.63874 R2 2.63457 -0.00113 0.00000 -0.00125 -0.00118 2.63339 R3 2.07779 -0.00004 0.00000 0.00030 0.00030 2.07809 R4 2.63357 -0.00018 0.00000 -0.00016 -0.00020 2.63337 R5 2.07766 0.00001 0.00000 -0.00025 -0.00025 2.07741 R6 2.81937 -0.00139 0.00000 -0.01829 -0.01860 2.80077 R7 2.08212 0.00000 0.00000 0.00090 0.00090 2.08302 R8 4.11208 0.00072 0.00000 -0.01175 -0.01245 4.09963 R9 4.54021 0.00024 0.00000 0.00193 0.00177 4.54198 R10 2.87393 0.00037 0.00000 0.00595 0.00625 2.88018 R11 2.12381 -0.00011 0.00000 0.00079 0.00079 2.12460 R12 2.12765 -0.00023 0.00000 0.00002 0.00002 2.12767 R13 2.81686 0.00048 0.00000 0.01685 0.01660 2.83346 R14 2.12188 0.00009 0.00000 0.00043 0.00043 2.12231 R15 2.11351 0.00291 0.00000 0.02843 0.02963 2.14314 R16 2.08327 0.00016 0.00000 -0.00001 -0.00001 2.08326 R17 4.10090 0.00087 0.00000 -0.02283 -0.02339 4.07750 R18 4.59819 0.00023 0.00000 -0.00637 -0.00658 4.59161 R19 5.05090 0.00126 0.00000 0.10854 0.10934 5.16024 R20 4.67450 0.00059 0.00000 0.04549 0.04638 4.72088 R21 4.19420 0.00109 0.00000 0.07709 0.07816 4.27236 R22 4.95995 -0.00065 0.00000 0.04329 0.04402 5.00397 R23 2.66577 -0.00070 0.00000 -0.00057 -0.00085 2.66491 R24 2.81776 -0.00071 0.00000 -0.01984 -0.02078 2.79698 R25 2.06352 0.00017 0.00000 0.00289 0.00311 2.06663 R26 2.81224 -0.00020 0.00000 -0.00371 -0.00384 2.80840 R27 2.06435 0.00008 0.00000 0.00111 0.00129 2.06563 R28 2.66373 -0.00057 0.00000 -0.00122 -0.00130 2.66244 R29 2.30645 -0.00001 0.00000 0.00016 0.00016 2.30661 R30 2.66649 -0.00012 0.00000 -0.01078 -0.01239 2.65410 R31 2.31067 -0.00364 0.00000 -0.01533 -0.01717 2.29350 A1 2.06190 0.00026 0.00000 0.00418 0.00419 2.06609 A2 2.10227 -0.00017 0.00000 -0.00311 -0.00313 2.09915 A3 2.10675 -0.00010 0.00000 -0.00131 -0.00130 2.10545 A4 2.05949 -0.00006 0.00000 -0.00192 -0.00203 2.05746 A5 2.10045 0.00013 0.00000 0.00411 0.00417 2.10462 A6 2.11095 -0.00006 0.00000 -0.00138 -0.00134 2.10961 A7 2.07644 0.00002 0.00000 0.00330 0.00327 2.07971 A8 2.10913 -0.00013 0.00000 -0.00676 -0.00676 2.10237 A9 1.62063 -0.00015 0.00000 0.00128 0.00147 1.62210 A10 1.46093 -0.00009 0.00000 0.00639 0.00651 1.46744 A11 2.02362 0.00015 0.00000 0.00366 0.00375 2.02737 A12 1.75346 0.00002 0.00000 -0.00383 -0.00415 1.74931 A13 2.21612 0.00000 0.00000 -0.00520 -0.00551 2.21061 A14 1.70105 0.00002 0.00000 0.00162 0.00164 1.70269 A15 1.40497 -0.00007 0.00000 -0.00528 -0.00521 1.39976 A16 1.97118 0.00035 0.00000 0.01143 0.01171 1.98289 A17 1.91981 0.00018 0.00000 0.00484 0.00484 1.92465 A18 1.87631 -0.00040 0.00000 -0.00735 -0.00751 1.86880 A19 1.92106 -0.00034 0.00000 -0.00893 -0.00903 1.91203 A20 1.90865 0.00014 0.00000 0.00129 0.00118 1.90983 A21 1.86316 0.00006 0.00000 -0.00195 -0.00190 1.86127 A22 1.98301 -0.00032 0.00000 -0.01070 -0.01113 1.97188 A23 1.91904 0.00022 0.00000 -0.00021 -0.00044 1.91860 A24 1.89971 0.00002 0.00000 0.01056 0.01107 1.91078 A25 1.89879 -0.00022 0.00000 -0.00300 -0.00280 1.89599 A26 1.88041 0.00040 0.00000 0.02019 0.02045 1.90086 A27 1.87987 -0.00009 0.00000 -0.01705 -0.01744 1.86243 A28 2.10728 -0.00008 0.00000 -0.00365 -0.00341 2.10387 A29 2.09436 0.00009 0.00000 0.00557 0.00553 2.09989 A30 1.62979 0.00001 0.00000 -0.00780 -0.00780 1.62199 A31 1.44735 -0.00007 0.00000 -0.01265 -0.01262 1.43472 A32 2.01722 0.00012 0.00000 -0.00213 -0.00229 2.01493 A33 1.70324 -0.00026 0.00000 0.00788 0.00760 1.71084 A34 2.16270 -0.00022 0.00000 0.01050 0.01020 2.17290 A35 1.71700 -0.00008 0.00000 0.00080 0.00102 1.71802 A36 1.44030 0.00001 0.00000 0.00586 0.00601 1.44630 A37 1.46873 -0.00078 0.00000 -0.04949 -0.04957 1.41916 A38 2.19951 -0.00081 0.00000 -0.05607 -0.05701 2.14250 A39 2.05893 -0.00112 0.00000 -0.06842 -0.06849 1.99044 A40 2.32508 -0.00190 0.00000 -0.06919 -0.06991 2.25517 A41 0.95104 -0.00039 0.00000 -0.02173 -0.02192 0.92912 A42 0.98870 -0.00125 0.00000 -0.02892 -0.02913 0.95956 A43 0.90364 -0.00029 0.00000 -0.00819 -0.00927 0.89437 A44 0.88299 0.00054 0.00000 0.00076 0.00059 0.88358 A45 1.85359 0.00001 0.00000 0.00971 0.00993 1.86352 A46 1.74753 0.00050 0.00000 -0.00670 -0.00698 1.74055 A47 1.65277 0.00014 0.00000 0.00497 0.00513 1.65790 A48 2.29970 0.00012 0.00000 0.00994 0.00985 2.30955 A49 1.86577 0.00022 0.00000 0.00264 0.00252 1.86828 A50 2.20522 -0.00027 0.00000 -0.00949 -0.00954 2.19568 A51 2.09718 0.00000 0.00000 0.00128 0.00138 2.09857 A52 1.89417 0.00008 0.00000 -0.00658 -0.00669 1.88748 A53 1.74392 0.00032 0.00000 0.00981 0.00973 1.75365 A54 1.86874 -0.00010 0.00000 -0.00383 -0.00392 1.86482 A55 2.19600 0.00023 0.00000 0.00354 0.00350 2.19950 A56 2.10506 -0.00019 0.00000 -0.00455 -0.00447 2.10059 A57 1.90341 0.00002 0.00000 -0.00198 -0.00235 1.90106 A58 2.35239 0.00014 0.00000 0.00274 0.00293 2.35531 A59 2.02738 -0.00017 0.00000 -0.00076 -0.00057 2.02681 A60 1.69380 0.00018 0.00000 0.01523 0.01548 1.70928 A61 1.88433 -0.00007 0.00000 -0.00060 -0.00047 1.88386 A62 1.90189 -0.00007 0.00000 0.00376 0.00422 1.90611 A63 2.36487 -0.00126 0.00000 -0.02271 -0.02230 2.34256 A64 2.01636 0.00133 0.00000 0.01905 0.01815 2.03451 D1 -0.03721 0.00002 0.00000 0.00427 0.00435 -0.03286 D2 2.93814 0.00003 0.00000 0.00960 0.00968 2.94782 D3 -3.01242 0.00010 0.00000 0.00602 0.00609 -3.00633 D4 -0.03707 0.00012 0.00000 0.01136 0.01142 -0.02565 D5 0.57491 -0.00026 0.00000 0.00233 0.00222 0.57713 D6 -2.96088 0.00014 0.00000 0.00126 0.00123 -2.95966 D7 -1.18607 0.00006 0.00000 -0.00150 -0.00133 -1.18740 D8 -1.61502 0.00008 0.00000 -0.00111 -0.00102 -1.61605 D9 -2.73351 -0.00035 0.00000 0.00040 0.00029 -2.73322 D10 0.01388 0.00004 0.00000 -0.00068 -0.00070 0.01318 D11 1.78870 -0.00003 0.00000 -0.00343 -0.00326 1.78544 D12 1.35974 -0.00001 0.00000 -0.00304 -0.00295 1.35679 D13 -0.60777 0.00006 0.00000 0.00059 0.00077 -0.60700 D14 2.95382 -0.00010 0.00000 -0.00088 -0.00085 2.95297 D15 1.20076 0.00000 0.00000 -0.00249 -0.00258 1.19818 D16 1.64533 0.00001 0.00000 -0.00056 -0.00064 1.64468 D17 2.70111 0.00002 0.00000 -0.00533 -0.00512 2.69599 D18 -0.02048 -0.00013 0.00000 -0.00680 -0.00675 -0.02723 D19 -1.77354 -0.00004 0.00000 -0.00841 -0.00847 -1.78201 D20 -1.32898 -0.00003 0.00000 -0.00648 -0.00654 -1.33551 D21 0.69160 -0.00013 0.00000 -0.01329 -0.01347 0.67813 D22 2.84541 -0.00019 0.00000 -0.01311 -0.01314 2.83227 D23 -1.41541 -0.00024 0.00000 -0.01697 -0.01705 -1.43246 D24 -2.84989 -0.00005 0.00000 -0.01435 -0.01440 -2.86429 D25 -0.69608 -0.00011 0.00000 -0.01418 -0.01407 -0.71015 D26 1.32628 -0.00016 0.00000 -0.01804 -0.01797 1.30830 D27 -1.04007 0.00003 0.00000 -0.01344 -0.01363 -1.05370 D28 1.11374 -0.00003 0.00000 -0.01327 -0.01330 1.10045 D29 3.13611 -0.00008 0.00000 -0.01713 -0.01721 3.11890 D30 -1.14216 -0.00002 0.00000 -0.02174 -0.02180 -1.16395 D31 1.01165 -0.00007 0.00000 -0.02156 -0.02146 0.99019 D32 3.03402 -0.00013 0.00000 -0.02542 -0.02537 3.00864 D33 -0.99798 -0.00008 0.00000 0.00739 0.00730 -0.99068 D34 -2.95092 -0.00013 0.00000 0.00951 0.00964 -2.94129 D35 1.09918 -0.00008 0.00000 0.01047 0.01034 1.10952 D36 -0.85376 -0.00013 0.00000 0.01259 0.01267 -0.84109 D37 -3.12062 0.00009 0.00000 0.01380 0.01369 -3.10694 D38 1.20962 0.00004 0.00000 0.01593 0.01602 1.22564 D39 -0.16796 -0.00004 0.00000 0.02074 0.02069 -0.14727 D40 -2.30065 0.00030 0.00000 0.03233 0.03236 -2.26829 D41 1.92716 0.00027 0.00000 0.04685 0.04723 1.97439 D42 -2.32107 -0.00028 0.00000 0.01294 0.01278 -2.30829 D43 1.82942 0.00007 0.00000 0.02453 0.02446 1.85388 D44 -0.22595 0.00004 0.00000 0.03905 0.03932 -0.18663 D45 1.92053 -0.00023 0.00000 0.01972 0.01959 1.94012 D46 -0.21216 0.00011 0.00000 0.03131 0.03127 -0.18089 D47 -2.26753 0.00009 0.00000 0.04583 0.04613 -2.22140 D48 -0.44053 0.00017 0.00000 -0.01577 -0.01552 -0.45605 D49 3.07874 -0.00020 0.00000 -0.01643 -0.01628 3.06246 D50 1.27925 0.00000 0.00000 -0.02093 -0.02082 1.25842 D51 1.35944 -0.00017 0.00000 -0.02881 -0.02862 1.33081 D52 1.70334 0.00007 0.00000 -0.02562 -0.02565 1.67768 D53 -1.06058 -0.00030 0.00000 -0.02627 -0.02641 -1.08699 D54 -2.86007 -0.00010 0.00000 -0.03077 -0.03096 -2.89103 D55 -2.77988 -0.00027 0.00000 -0.03865 -0.03876 -2.81864 D56 -2.54654 0.00006 0.00000 -0.03642 -0.03675 -2.58329 D57 0.97273 -0.00031 0.00000 -0.03708 -0.03751 0.93522 D58 -0.82676 -0.00011 0.00000 -0.04158 -0.04206 -0.86882 D59 -0.74657 -0.00027 0.00000 -0.04946 -0.04986 -0.79643 D60 -1.51999 0.00026 0.00000 0.00533 0.00509 -1.51490 D61 -0.87051 -0.00052 0.00000 -0.03402 -0.03204 -0.90254 D62 -1.56528 0.00017 0.00000 0.00997 0.00953 -1.55575 D63 -2.06603 0.00126 0.00000 0.04674 0.04359 -2.02244 D64 0.63755 0.00013 0.00000 0.01129 0.01144 0.64899 D65 1.28703 -0.00065 0.00000 -0.02806 -0.02568 1.26135 D66 0.59226 0.00004 0.00000 0.01594 0.01589 0.60815 D67 0.09151 0.00113 0.00000 0.05270 0.04995 0.14146 D68 2.68319 0.00004 0.00000 0.00941 0.00948 2.69267 D69 -2.95052 -0.00074 0.00000 -0.02994 -0.02764 -2.97816 D70 2.63790 -0.00006 0.00000 0.01406 0.01393 2.65182 D71 2.13715 0.00104 0.00000 0.05082 0.04799 2.18513 D72 2.51208 0.00015 0.00000 0.00547 0.00543 2.51751 D73 1.07004 -0.00024 0.00000 0.00685 0.00685 1.07688 D74 3.00848 0.00019 0.00000 0.01011 0.00989 3.01837 D75 0.38927 0.00027 0.00000 0.00950 0.00930 0.39857 D76 -1.05277 -0.00012 0.00000 0.01088 0.01071 -1.04206 D77 0.88567 0.00030 0.00000 0.01414 0.01376 0.89943 D78 -1.65938 0.00023 0.00000 0.00968 0.00963 -1.64975 D79 -3.10142 -0.00016 0.00000 0.01105 0.01105 -3.09037 D80 -1.16297 0.00026 0.00000 0.01431 0.01409 -1.14888 D81 -0.52823 0.00026 0.00000 -0.01150 -0.01159 -0.53982 D82 1.34188 0.00007 0.00000 -0.00311 -0.00301 1.33887 D83 -1.28546 0.00019 0.00000 -0.00931 -0.00949 -1.29496 D84 -3.02522 0.00014 0.00000 -0.00814 -0.00842 -3.03364 D85 -1.15511 -0.00005 0.00000 0.00025 0.00017 -1.15494 D86 2.50073 0.00007 0.00000 -0.00596 -0.00632 2.49441 D87 2.14316 -0.00023 0.00000 -0.01958 -0.01920 2.12396 D88 -2.26991 -0.00042 0.00000 -0.01119 -0.01062 -2.28053 D89 1.38593 -0.00030 0.00000 -0.01740 -0.01710 1.36883 D90 0.32475 0.00090 0.00000 0.04806 0.04635 0.37110 D91 1.15645 -0.00001 0.00000 0.00266 0.00313 1.15958 D92 2.42495 -0.00134 0.00000 -0.01971 -0.01909 2.40586 D93 -0.04431 0.00027 0.00000 -0.00941 -0.00945 -0.05376 D94 1.82381 0.00062 0.00000 -0.00275 -0.00296 1.82085 D95 -1.81566 0.00040 0.00000 -0.01431 -0.01451 -1.83017 D96 -0.92132 -0.00034 0.00000 -0.01043 -0.01033 -0.93165 D97 0.94681 0.00000 0.00000 -0.00378 -0.00384 0.94297 D98 -2.69267 -0.00021 0.00000 -0.01533 -0.01539 -2.70806 D99 -1.89853 -0.00038 0.00000 -0.00686 -0.00665 -1.90518 D100 -0.03040 -0.00003 0.00000 -0.00021 -0.00016 -0.03056 D101 2.61331 -0.00024 0.00000 -0.01176 -0.01171 2.60160 D102 1.74730 -0.00030 0.00000 0.00331 0.00345 1.75075 D103 -2.66776 0.00005 0.00000 0.00996 0.00994 -2.65782 D104 -0.02405 -0.00016 0.00000 -0.00159 -0.00161 -0.02566 D105 -1.89445 -0.00025 0.00000 -0.00827 -0.00842 -1.90287 D106 1.23412 0.00018 0.00000 0.00316 0.00322 1.23733 D107 0.03447 0.00002 0.00000 0.00048 0.00041 0.03488 D108 -3.12015 0.00046 0.00000 0.01191 0.01205 -3.10810 D109 2.70924 -0.00015 0.00000 -0.01270 -0.01283 2.69642 D110 -0.44538 0.00028 0.00000 -0.00127 -0.00119 -0.44657 D111 1.98959 0.00021 0.00000 -0.00454 -0.00474 1.98485 D112 -1.15547 0.00007 0.00000 -0.00446 -0.00467 -1.16014 D113 0.01691 0.00003 0.00000 -0.00012 -0.00011 0.01680 D114 -3.12815 -0.00011 0.00000 -0.00003 -0.00004 -3.12819 D115 -2.65800 0.00008 0.00000 0.00795 0.00792 -2.65007 D116 0.48013 -0.00005 0.00000 0.00803 0.00800 0.48812 D117 -1.10700 -0.00031 0.00000 -0.02062 -0.02090 -1.12789 D118 0.00482 -0.00002 0.00000 0.00025 0.00020 0.00502 D119 2.03734 -0.00021 0.00000 -0.02069 -0.02096 2.01638 D120 -3.13403 0.00009 0.00000 0.00018 0.00013 -3.13390 D121 -0.02383 0.00000 0.00000 -0.00047 -0.00040 -0.02423 D122 3.12789 -0.00032 0.00000 -0.00903 -0.00941 3.11848 Item Value Threshold Converged? Maximum Force 0.003638 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.091359 0.001800 NO RMS Displacement 0.014027 0.001200 NO Predicted change in Energy=-1.657911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032857 0.714244 -0.965339 2 6 0 1.430251 -0.506609 -0.416322 3 6 0 0.437642 -1.361187 0.059414 4 6 0 -0.771760 -0.782366 0.691029 5 6 0 -1.273897 0.481797 0.003494 6 6 0 -0.330291 0.992828 -1.043721 7 1 0 1.766844 1.361833 -1.466518 8 1 0 2.473062 -0.844407 -0.499632 9 1 0 0.680364 -2.400231 0.336021 10 1 0 -1.596798 -1.545389 0.724682 11 1 0 -0.506249 -0.547189 1.759616 12 1 0 -1.438507 1.291565 0.764074 13 1 0 -2.280341 0.276525 -0.477258 14 1 0 -0.688517 1.860951 -1.621091 15 6 0 -0.670350 -0.536316 -2.527581 16 6 0 -0.323787 -1.766322 -1.931196 17 6 0 -1.596687 -2.457300 -1.598184 18 8 0 -2.675766 -1.652693 -2.014355 19 6 0 -2.147965 -0.490324 -2.599944 20 8 0 -2.949439 0.308270 -3.039117 21 8 0 -1.889485 -3.518768 -1.071467 22 1 0 -0.065974 0.015894 -3.252689 23 1 0 0.582875 -2.343897 -2.129207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396360 0.000000 3 C 2.389940 1.393521 0.000000 4 C 2.870546 2.480145 1.482101 0.000000 5 C 2.512724 2.909572 2.515767 1.524124 0.000000 6 C 1.393529 2.396132 2.710722 2.521025 1.499402 7 H 1.099677 2.169627 3.392652 3.961958 3.490202 8 H 2.172664 1.099320 2.173139 3.456934 4.006452 9 H 3.393780 2.171211 1.102288 2.202767 3.497971 10 H 3.857097 3.397643 2.148362 1.124289 2.175743 11 H 3.374231 2.913140 2.108130 1.125914 2.175330 12 H 3.071124 3.585601 3.324691 2.179696 1.123077 13 H 3.377440 3.792823 3.218315 2.182192 1.134102 14 H 2.169810 3.397938 3.804537 3.512826 2.209979 15 C 2.627816 2.978392 2.932678 3.229594 2.794130 16 C 2.987737 2.637872 2.169432 2.836355 3.114446 17 C 4.168175 3.790032 2.843868 2.954049 3.362715 18 O 4.522910 4.552647 3.752173 3.420792 3.254689 19 C 3.773665 4.191909 3.809980 3.579069 2.913229 20 O 4.508221 5.169600 4.884700 4.454859 3.477791 21 O 5.144875 4.530228 3.368911 3.441453 4.187960 22 H 2.631937 3.249104 3.622155 4.085128 3.504122 23 H 3.302923 2.650971 2.403512 3.496734 3.997570 6 7 8 9 10 6 C 0.000000 7 H 2.170920 0.000000 8 H 3.395623 2.510201 0.000000 9 H 3.799732 4.310767 2.516480 0.000000 10 H 3.342729 4.956550 4.307445 2.463185 0.000000 11 H 3.203328 4.383977 3.750845 2.620771 1.804658 12 H 2.141380 3.905733 4.632462 4.278107 2.841639 13 H 2.153292 4.305373 4.883834 4.073355 2.287195 14 H 1.102415 2.510340 4.309549 4.884853 4.234474 15 C 2.157722 3.266303 3.753470 3.674074 3.528987 16 C 2.898373 3.791045 3.274396 2.559381 2.953482 17 C 3.716796 5.090820 4.513435 2.988205 2.495454 18 O 3.666357 5.396692 5.427536 4.164936 2.945847 19 C 2.815229 4.476703 5.088278 4.501897 3.531301 20 O 3.363059 5.081967 6.097636 5.648275 4.408160 21 O 4.773506 6.111062 5.148886 3.136283 2.684407 22 H 2.429774 2.891570 3.842674 4.390162 4.538778 23 H 3.625726 3.946312 2.911493 2.467798 3.678760 11 12 13 14 15 11 H 0.000000 12 H 2.289372 0.000000 13 H 2.971450 1.811048 0.000000 14 H 4.154700 2.564312 2.520448 0.000000 15 C 4.290350 3.842682 2.730679 2.562995 0.000000 16 C 3.891230 4.225843 3.180450 3.658730 1.410212 17 C 4.014026 4.433877 3.032764 4.412775 2.326383 18 O 4.491304 4.233100 2.498182 4.055800 2.351892 19 C 4.658780 3.872348 2.260836 2.935411 1.480101 20 O 5.452415 4.208806 2.647985 3.087618 2.483796 21 O 4.331126 5.168355 3.861360 5.539475 3.535757 22 H 5.063014 4.432332 3.560108 2.540454 1.093612 23 H 4.420101 5.066917 4.218241 4.422145 2.235313 16 17 18 19 20 16 C 0.000000 17 C 1.486143 0.000000 18 O 2.356190 1.408901 0.000000 19 C 2.324440 2.275175 1.404490 0.000000 20 O 3.524978 3.399206 2.229442 1.213667 0.000000 21 O 2.502321 1.220605 2.233721 3.402135 4.431858 22 H 2.233631 3.346215 3.335966 2.239870 2.906109 23 H 1.093087 2.246183 3.333122 3.333889 4.509897 21 22 23 21 O 0.000000 22 H 4.536161 0.000000 23 H 2.934570 2.692923 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 -2.261002 -0.861318 -0.597363 2 6 0 -2.348980 0.527842 -0.708354 3 6 0 -1.467667 1.299101 0.046859 4 6 0 -1.066520 0.827043 1.393287 5 6 0 -0.847084 -0.679157 1.471800 6 6 0 -1.275054 -1.398702 0.227894 7 1 0 -2.846280 -1.509046 -1.266083 8 1 0 -2.983717 0.988349 -1.478774 9 1 0 -1.375608 2.382251 -0.135757 10 1 0 -0.136947 1.360864 1.732335 11 1 0 -1.886592 1.123600 2.105478 12 1 0 -1.412741 -1.103422 2.344344 13 1 0 0.250786 -0.892076 1.660307 14 1 0 -1.062766 -2.480328 0.209551 15 6 0 0.322012 -0.740722 -1.065244 16 6 0 0.254145 0.667088 -1.111743 17 6 0 1.357290 1.179893 -0.258091 18 8 0 2.076637 0.086900 0.264316 19 6 0 1.486914 -1.091303 -0.222158 20 8 0 2.004158 -2.136325 0.114553 21 8 0 1.752737 2.288134 0.066409 22 1 0 -0.015521 -1.423768 -1.849786 23 1 0 -0.123198 1.265310 -1.945158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2268195 0.8839067 0.6766707 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1965933800 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.490780884613E-01 A.U. after 14 cycles Convg = 0.7655D-08 -V/T = 0.9997 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 0.001730412 -0.000053396 0.000739673 2 6 0.001307725 0.001882406 -0.000973066 3 6 0.002887916 -0.003312477 -0.002528888 4 6 -0.006641825 0.003068022 0.001556688 5 6 0.001434881 -0.001479664 -0.007052945 6 6 -0.005847954 -0.001405486 0.004222168 7 1 -0.000046127 0.000075043 -0.000160805 8 1 0.000063137 0.000206030 -0.000044752 9 1 0.000035068 -0.000137078 0.000142379 10 1 -0.000016438 -0.000102933 0.000056417 11 1 -0.000578455 0.000358952 0.000422885 12 1 0.000929630 -0.000206480 -0.000116901 13 1 0.003694662 0.003034503 0.006122326 14 1 -0.000104482 -0.000262948 -0.000127656 15 6 0.008721921 0.001097259 -0.001501739 16 6 0.003644358 -0.001783022 0.001782563 17 6 -0.000045178 -0.002429913 0.000906419 18 8 -0.004327856 -0.004478640 0.001666912 19 6 0.005623358 -0.004312539 0.001322387 20 8 -0.012212853 0.010359348 -0.006152778 21 8 -0.000149915 0.000108832 -0.000070079 22 1 0.000099721 -0.000287319 0.000164732 23 1 -0.000201704 0.000061498 -0.000375941 ------------------------------------------------------------------- Cartesian Forces: Max 0.012212853 RMS 0.003309269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012370194 RMS 0.001357464 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 22 23 24 Eigenvalues --- -0.05976 -0.01306 0.00487 0.00588 0.00749 Eigenvalues --- 0.00799 0.00886 0.00922 0.01003 0.01073 Eigenvalues --- 0.01231 0.01451 0.01563 0.01700 0.01901 Eigenvalues --- 0.02112 0.02282 0.02303 0.02505 0.02628 Eigenvalues --- 0.02835 0.03033 0.03237 0.03315 0.03474 Eigenvalues --- 0.03662 0.04030 0.04376 0.05143 0.05258 Eigenvalues --- 0.05728 0.06171 0.07626 0.08107 0.08760 Eigenvalues --- 0.09274 0.09533 0.11270 0.13032 0.13122 Eigenvalues --- 0.16636 0.17876 0.19120 0.22099 0.25092 Eigenvalues --- 0.27437 0.28374 0.29902 0.31127 0.32316 Eigenvalues --- 0.33864 0.34406 0.34901 0.35188 0.35788 Eigenvalues --- 0.36882 0.41578 0.57384 0.63898 0.66946 Eigenvalues --- 0.77259 0.87550 1.212611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D109 D110 D102 1 0.45329 0.37356 0.19536 0.19023 -0.18675 A48 D103 D98 D95 D101 1 -0.18239 -0.18215 0.16641 0.15877 0.15503 RFO step: Lambda0=4.682807946D-05 Lambda=-1.44217798D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.01501500 RMS(Int)= 0.00023505 Iteration 2 RMS(Cart)= 0.00021858 RMS(Int)= 0.00012206 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63874 -0.00071 0.00000 0.00047 0.00029 2.63903 R2 2.63339 0.00172 0.00000 -0.00020 -0.00030 2.63309 R3 2.07809 0.00009 0.00000 0.00022 0.00022 2.07831 R4 2.63337 0.00186 0.00000 -0.00067 -0.00073 2.63265 R5 2.07741 0.00000 0.00000 -0.00010 -0.00010 2.07731 R6 2.80077 0.00513 0.00000 0.03138 0.03163 2.83240 R7 2.08302 0.00017 0.00000 -0.00105 -0.00105 2.08197 R8 4.09963 -0.00160 0.00000 0.00315 0.00318 4.10281 R9 4.54198 -0.00004 0.00000 0.01481 0.01491 4.55689 R10 2.88018 -0.00125 0.00000 -0.00157 -0.00148 2.87870 R11 2.12460 0.00008 0.00000 -0.00134 -0.00134 2.12326 R12 2.12767 0.00034 0.00000 0.00037 0.00037 2.12804 R13 2.83346 -0.00360 0.00000 -0.04629 -0.04639 2.78707 R14 2.12231 -0.00036 0.00000 0.00201 0.00201 2.12432 R15 2.14314 -0.00313 0.00000 -0.01713 -0.01718 2.12596 R16 2.08326 -0.00011 0.00000 0.00086 0.00086 2.08412 R17 4.07750 -0.00039 0.00000 0.03811 0.03823 4.11573 R18 4.59161 0.00050 0.00000 0.04578 0.04576 4.63737 R19 5.16024 0.00132 0.00000 0.07701 0.07694 5.23718 R20 4.72088 0.00251 0.00000 0.07933 0.07928 4.80016 R21 4.27236 -0.00063 0.00000 0.07350 0.07347 4.34583 R22 5.00397 0.00409 0.00000 0.04890 0.04905 5.05301 R23 2.66491 0.00238 0.00000 -0.00149 -0.00139 2.66352 R24 2.79698 0.00513 0.00000 0.01896 0.01897 2.81596 R25 2.06663 -0.00046 0.00000 -0.00324 -0.00323 2.06340 R26 2.80840 0.00283 0.00000 0.00077 0.00066 2.80906 R27 2.06563 -0.00006 0.00000 -0.00104 -0.00106 2.06458 R28 2.66244 0.00260 0.00000 -0.00188 -0.00196 2.66048 R29 2.30661 -0.00009 0.00000 -0.00032 -0.00032 2.30629 R30 2.65410 0.00354 0.00000 0.00638 0.00620 2.66030 R31 2.29350 0.01237 0.00000 0.01728 0.01725 2.31075 A1 2.06609 0.00042 0.00000 0.00142 0.00135 2.06744 A2 2.09915 -0.00015 0.00000 -0.00091 -0.00086 2.09829 A3 2.10545 -0.00026 0.00000 -0.00118 -0.00115 2.10430 A4 2.05746 -0.00063 0.00000 0.00085 0.00081 2.05827 A5 2.10462 0.00019 0.00000 -0.00097 -0.00094 2.10367 A6 2.10961 0.00045 0.00000 0.00085 0.00086 2.11047 A7 2.07971 -0.00098 0.00000 -0.00490 -0.00484 2.07487 A8 2.10237 0.00037 0.00000 0.00442 0.00435 2.10671 A9 1.62210 0.00062 0.00000 0.01215 0.01213 1.63423 A10 1.46744 0.00062 0.00000 0.01831 0.01832 1.48576 A11 2.02737 0.00059 0.00000 0.00272 0.00271 2.03008 A12 1.74931 -0.00039 0.00000 -0.01386 -0.01389 1.73542 A13 2.21061 -0.00030 0.00000 -0.01677 -0.01685 2.19376 A14 1.70269 -0.00022 0.00000 -0.00417 -0.00416 1.69853 A15 1.39976 -0.00009 0.00000 -0.00610 -0.00610 1.39365 A16 1.98289 -0.00035 0.00000 -0.00895 -0.00933 1.97356 A17 1.92465 0.00054 0.00000 0.00190 0.00208 1.92673 A18 1.86880 0.00006 0.00000 0.00059 0.00064 1.86944 A19 1.91203 0.00014 0.00000 0.00917 0.00916 1.92119 A20 1.90983 -0.00023 0.00000 -0.00054 -0.00031 1.90952 A21 1.86127 -0.00016 0.00000 -0.00207 -0.00214 1.85913 A22 1.97188 0.00079 0.00000 0.01642 0.01630 1.98817 A23 1.91860 -0.00043 0.00000 -0.00684 -0.00661 1.91199 A24 1.91078 -0.00046 0.00000 -0.00978 -0.00990 1.90088 A25 1.89599 -0.00047 0.00000 -0.01630 -0.01621 1.87977 A26 1.90086 0.00115 0.00000 0.01152 0.01146 1.91232 A27 1.86243 -0.00065 0.00000 0.00452 0.00447 1.86689 A28 2.10387 0.00075 0.00000 -0.00077 -0.00070 2.10317 A29 2.09989 -0.00035 0.00000 0.00024 0.00014 2.10002 A30 1.62199 -0.00051 0.00000 -0.00654 -0.00652 1.61547 A31 1.43472 -0.00045 0.00000 -0.00567 -0.00564 1.42908 A32 2.01493 -0.00048 0.00000 0.00236 0.00238 2.01731 A33 1.71084 0.00059 0.00000 0.01031 0.01018 1.72102 A34 2.17290 0.00038 0.00000 0.00488 0.00480 2.17770 A35 1.71802 0.00017 0.00000 -0.00846 -0.00839 1.70963 A36 1.44630 0.00014 0.00000 -0.00359 -0.00358 1.44272 A37 1.41916 -0.00085 0.00000 -0.01996 -0.02018 1.39898 A38 2.14250 -0.00032 0.00000 -0.03253 -0.03247 2.11004 A39 1.99044 0.00018 0.00000 -0.02478 -0.02495 1.96549 A40 2.25517 0.00206 0.00000 -0.00813 -0.00877 2.24640 A41 0.92912 0.00102 0.00000 -0.01423 -0.01401 0.91511 A42 0.95956 0.00342 0.00000 -0.00061 -0.00065 0.95891 A43 0.89437 0.00200 0.00000 -0.01202 -0.01199 0.88238 A44 0.88358 -0.00115 0.00000 -0.02327 -0.02310 0.86047 A45 1.86352 0.00027 0.00000 -0.00207 -0.00221 1.86132 A46 1.74055 -0.00139 0.00000 -0.01695 -0.01686 1.72369 A47 1.65790 0.00060 0.00000 0.00243 0.00223 1.66013 A48 2.30955 -0.00062 0.00000 -0.01292 -0.01284 2.29672 A49 1.86828 -0.00007 0.00000 0.00119 0.00111 1.86939 A50 2.19568 0.00011 0.00000 0.00572 0.00581 2.20149 A51 2.09857 0.00017 0.00000 -0.00200 -0.00201 2.09655 A52 1.88748 -0.00064 0.00000 -0.00007 -0.00020 1.88728 A53 1.75365 -0.00051 0.00000 -0.00119 -0.00114 1.75251 A54 1.86482 0.00016 0.00000 0.00138 0.00137 1.86619 A55 2.19950 -0.00026 0.00000 -0.00441 -0.00429 2.19522 A56 2.10059 0.00026 0.00000 -0.00010 -0.00022 2.10037 A57 1.90106 0.00053 0.00000 0.00151 0.00151 1.90256 A58 2.35531 -0.00006 0.00000 -0.00067 -0.00067 2.35464 A59 2.02681 -0.00047 0.00000 -0.00083 -0.00083 2.02598 A60 1.70928 0.00029 0.00000 0.00192 0.00174 1.71102 A61 1.88386 -0.00001 0.00000 0.00474 0.00479 1.88865 A62 1.90611 -0.00062 0.00000 -0.00868 -0.00864 1.89747 A63 2.34256 0.00186 0.00000 0.02317 0.02321 2.36577 A64 2.03451 -0.00125 0.00000 -0.01449 -0.01458 2.01993 D1 -0.03286 0.00037 0.00000 0.01265 0.01265 -0.02021 D2 2.94782 0.00052 0.00000 0.01780 0.01788 2.96569 D3 -3.00633 0.00033 0.00000 0.01721 0.01713 -2.98920 D4 -0.02565 0.00049 0.00000 0.02235 0.02235 -0.00331 D5 0.57713 0.00042 0.00000 0.00419 0.00403 0.58116 D6 -2.95966 0.00008 0.00000 0.01007 0.00992 -2.94974 D7 -1.18740 -0.00009 0.00000 -0.00377 -0.00381 -1.19121 D8 -1.61605 0.00006 0.00000 0.00215 0.00204 -1.61401 D9 -2.73322 0.00047 0.00000 -0.00036 -0.00042 -2.73364 D10 0.01318 0.00012 0.00000 0.00552 0.00546 0.01864 D11 1.78544 -0.00004 0.00000 -0.00832 -0.00827 1.77717 D12 1.35679 0.00011 0.00000 -0.00240 -0.00242 1.35437 D13 -0.60700 0.00053 0.00000 0.00354 0.00367 -0.60333 D14 2.95297 0.00044 0.00000 -0.00312 -0.00298 2.94999 D15 1.19818 0.00026 0.00000 -0.00633 -0.00626 1.19192 D16 1.64468 0.00025 0.00000 -0.00635 -0.00628 1.63841 D17 2.69599 0.00040 0.00000 -0.00144 -0.00139 2.69460 D18 -0.02723 0.00031 0.00000 -0.00810 -0.00805 -0.03527 D19 -1.78201 0.00013 0.00000 -0.01131 -0.01133 -1.79334 D20 -1.33551 0.00012 0.00000 -0.01133 -0.01135 -1.34686 D21 0.67813 -0.00027 0.00000 -0.02884 -0.02863 0.64950 D22 2.83227 0.00007 0.00000 -0.02188 -0.02185 2.81042 D23 -1.43246 0.00020 0.00000 -0.02302 -0.02295 -1.45541 D24 -2.86429 -0.00022 0.00000 -0.02196 -0.02178 -2.88607 D25 -0.71015 0.00012 0.00000 -0.01500 -0.01500 -0.72515 D26 1.30830 0.00025 0.00000 -0.01614 -0.01610 1.29221 D27 -1.05370 -0.00050 0.00000 -0.03357 -0.03338 -1.08708 D28 1.10045 -0.00016 0.00000 -0.02661 -0.02660 1.07384 D29 3.11890 -0.00003 0.00000 -0.02775 -0.02770 3.09120 D30 -1.16395 -0.00004 0.00000 -0.03810 -0.03785 -1.20180 D31 0.99019 0.00030 0.00000 -0.03114 -0.03107 0.95912 D32 3.00864 0.00043 0.00000 -0.03228 -0.03217 2.97648 D33 -0.99068 0.00026 0.00000 0.01783 0.01776 -0.97292 D34 -2.94129 0.00051 0.00000 0.01684 0.01681 -2.92448 D35 1.10952 -0.00066 0.00000 0.01340 0.01330 1.12282 D36 -0.84109 -0.00041 0.00000 0.01241 0.01234 -0.82875 D37 -3.10694 -0.00020 0.00000 0.01165 0.01166 -3.09528 D38 1.22564 0.00005 0.00000 0.01066 0.01070 1.23635 D39 -0.14727 0.00011 0.00000 0.03606 0.03613 -0.11114 D40 -2.26829 0.00048 0.00000 0.05066 0.05066 -2.21763 D41 1.97439 0.00179 0.00000 0.05489 0.05477 2.02916 D42 -2.30829 -0.00045 0.00000 0.03302 0.03319 -2.27510 D43 1.85388 -0.00008 0.00000 0.04762 0.04772 1.90159 D44 -0.18663 0.00123 0.00000 0.05185 0.05183 -0.13481 D45 1.94012 -0.00020 0.00000 0.03057 0.03068 1.97081 D46 -0.18089 0.00017 0.00000 0.04518 0.04521 -0.13568 D47 -2.22140 0.00148 0.00000 0.04941 0.04932 -2.17208 D48 -0.45605 -0.00020 0.00000 -0.02707 -0.02719 -0.48324 D49 3.06246 0.00012 0.00000 -0.03226 -0.03237 3.03009 D50 1.25842 -0.00026 0.00000 -0.02863 -0.02879 1.22963 D51 1.33081 0.00008 0.00000 -0.03213 -0.03223 1.29858 D52 1.67768 -0.00055 0.00000 -0.03648 -0.03651 1.64118 D53 -1.08699 -0.00023 0.00000 -0.04167 -0.04168 -1.12868 D54 -2.89103 -0.00061 0.00000 -0.03805 -0.03810 -2.92914 D55 -2.81864 -0.00027 0.00000 -0.04155 -0.04155 -2.86019 D56 -2.58329 -0.00096 0.00000 -0.03376 -0.03396 -2.61725 D57 0.93522 -0.00064 0.00000 -0.03895 -0.03914 0.89608 D58 -0.86882 -0.00102 0.00000 -0.03533 -0.03556 -0.90438 D59 -0.79643 -0.00068 0.00000 -0.03883 -0.03900 -0.83543 D60 -1.51490 -0.00102 0.00000 -0.00199 -0.00178 -1.51668 D61 -0.90254 -0.00007 0.00000 -0.01409 -0.01352 -0.91606 D62 -1.55575 -0.00090 0.00000 0.00507 0.00501 -1.55073 D63 -2.02244 -0.00320 0.00000 0.02385 0.02400 -1.99843 D64 0.64899 0.00042 0.00000 0.01965 0.01962 0.66861 D65 1.26135 0.00138 0.00000 0.00755 0.00788 1.26923 D66 0.60815 0.00055 0.00000 0.02671 0.02641 0.63456 D67 0.14146 -0.00175 0.00000 0.04549 0.04540 0.18686 D68 2.69267 0.00010 0.00000 0.00883 0.00885 2.70152 D69 -2.97816 0.00106 0.00000 -0.00327 -0.00288 -2.98104 D70 2.65182 0.00023 0.00000 0.01589 0.01565 2.66747 D71 2.18513 -0.00207 0.00000 0.03468 0.03464 2.21977 D72 2.51751 0.00063 0.00000 0.00874 0.00866 2.52616 D73 1.07688 0.00053 0.00000 0.01322 0.01322 1.09010 D74 3.01837 -0.00001 0.00000 0.00728 0.00731 3.02568 D75 0.39857 -0.00013 0.00000 0.00931 0.00920 0.40777 D76 -1.04206 -0.00022 0.00000 0.01379 0.01377 -1.02829 D77 0.89943 -0.00076 0.00000 0.00785 0.00785 0.90728 D78 -1.64975 0.00019 0.00000 0.00638 0.00631 -1.64344 D79 -3.09037 0.00010 0.00000 0.01085 0.01088 -3.07949 D80 -1.14888 -0.00044 0.00000 0.00492 0.00496 -1.14392 D81 -0.53982 0.00004 0.00000 -0.00920 -0.00903 -0.54885 D82 1.33887 0.00009 0.00000 -0.00999 -0.00982 1.32905 D83 -1.29496 -0.00023 0.00000 -0.00440 -0.00432 -1.29928 D84 -3.03364 0.00065 0.00000 0.00165 0.00157 -3.03206 D85 -1.15494 0.00070 0.00000 0.00086 0.00078 -1.15416 D86 2.49441 0.00037 0.00000 0.00646 0.00628 2.50069 D87 2.12396 0.00012 0.00000 0.01121 0.01130 2.13527 D88 -2.28053 0.00018 0.00000 0.01042 0.01051 -2.27002 D89 1.36883 -0.00015 0.00000 0.01601 0.01601 1.38483 D90 0.37110 -0.00147 0.00000 0.00939 0.00936 0.38046 D91 1.15958 -0.00101 0.00000 -0.00031 -0.00020 1.15938 D92 2.40586 0.00207 0.00000 0.01356 0.01376 2.41962 D93 -0.05376 -0.00070 0.00000 -0.01669 -0.01658 -0.07034 D94 1.82085 -0.00147 0.00000 -0.01746 -0.01735 1.80350 D95 -1.83017 -0.00106 0.00000 -0.02337 -0.02327 -1.85344 D96 -0.93165 0.00036 0.00000 0.00676 0.00674 -0.92491 D97 0.94297 -0.00041 0.00000 0.00599 0.00596 0.94893 D98 -2.70806 0.00000 0.00000 0.00008 0.00005 -2.70801 D99 -1.90518 0.00078 0.00000 0.00266 0.00273 -1.90245 D100 -0.03056 0.00001 0.00000 0.00189 0.00195 -0.02861 D101 2.60160 0.00041 0.00000 -0.00402 -0.00396 2.59764 D102 1.75075 0.00033 0.00000 -0.00607 -0.00611 1.74464 D103 -2.65782 -0.00044 0.00000 -0.00684 -0.00688 -2.66470 D104 -0.02566 -0.00003 0.00000 -0.01275 -0.01280 -0.03845 D105 -1.90287 0.00034 0.00000 0.00425 0.00426 -1.89861 D106 1.23733 -0.00062 0.00000 -0.00085 -0.00091 1.23642 D107 0.03488 0.00007 0.00000 -0.00432 -0.00440 0.03048 D108 -3.10810 -0.00089 0.00000 -0.00943 -0.00957 -3.11767 D109 2.69642 0.00047 0.00000 0.00648 0.00649 2.70290 D110 -0.44657 -0.00049 0.00000 0.00137 0.00132 -0.44525 D111 1.98485 -0.00093 0.00000 0.00090 0.00076 1.98562 D112 -1.16014 -0.00036 0.00000 0.00537 0.00528 -1.15486 D113 0.01680 -0.00008 0.00000 0.00101 0.00100 0.01779 D114 -3.12819 0.00049 0.00000 0.00547 0.00551 -3.12268 D115 -2.65007 -0.00028 0.00000 0.00806 0.00799 -2.64209 D116 0.48812 0.00029 0.00000 0.01252 0.01250 0.50062 D117 -1.12789 0.00133 0.00000 -0.00681 -0.00677 -1.13466 D118 0.00502 0.00015 0.00000 -0.00353 -0.00359 0.00143 D119 2.01638 0.00088 0.00000 -0.01033 -0.01033 2.00605 D120 -3.13390 -0.00031 0.00000 -0.00705 -0.00715 -3.14105 D121 -0.02423 -0.00013 0.00000 0.00490 0.00497 -0.01925 D122 3.11848 0.00064 0.00000 0.00896 0.00896 3.12744 Item Value Threshold Converged? Maximum Force 0.012370 0.000450 NO RMS Force 0.001357 0.000300 NO Maximum Displacement 0.103200 0.001800 NO RMS Displacement 0.015039 0.001200 NO Predicted change in Energy=-2.210273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027453 0.721587 -0.958623 2 6 0 1.433207 -0.496949 -0.410178 3 6 0 0.446820 -1.364189 0.054328 4 6 0 -0.787656 -0.788204 0.679495 5 6 0 -1.259372 0.491349 0.000671 6 6 0 -0.336920 0.993990 -1.034523 7 1 0 1.756433 1.370716 -1.465346 8 1 0 2.481434 -0.820166 -0.481840 9 1 0 0.693887 -2.402444 0.327811 10 1 0 -1.614628 -1.548802 0.685979 11 1 0 -0.543176 -0.571803 1.757233 12 1 0 -1.383895 1.301429 0.770059 13 1 0 -2.272868 0.311060 -0.453163 14 1 0 -0.701079 1.855176 -1.619389 15 6 0 -0.660802 -0.549250 -2.536848 16 6 0 -0.320851 -1.777155 -1.934105 17 6 0 -1.596595 -2.459710 -1.593141 18 8 0 -2.673320 -1.654748 -2.011217 19 6 0 -2.148262 -0.491221 -2.604790 20 8 0 -2.972095 0.303929 -3.034051 21 8 0 -1.892475 -3.514314 -1.054876 22 1 0 -0.057253 0.001350 -3.261297 23 1 0 0.580095 -2.360722 -2.137480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396516 0.000000 3 C 2.390327 1.393137 0.000000 4 C 2.873590 2.490874 1.498841 0.000000 5 C 2.490546 2.897501 2.521307 1.523343 0.000000 6 C 1.393369 2.397093 2.713089 2.513411 1.474853 7 H 1.099795 2.169338 3.391784 3.966569 3.466637 8 H 2.172184 1.099265 2.173267 3.469390 3.993309 9 H 3.394959 2.173047 1.101730 2.219104 3.506605 10 H 3.852268 3.405474 2.163939 1.123580 2.181300 11 H 3.393465 2.934172 2.123170 1.126108 2.174566 12 H 3.023104 3.544459 3.311995 2.174918 1.124141 13 H 3.363947 3.793379 3.234302 2.167290 1.125008 14 H 2.170129 3.398509 3.805694 3.504258 2.190048 15 C 2.637427 2.985018 2.933453 3.227701 2.807158 16 C 3.002200 2.652924 2.171112 2.833167 3.125747 17 C 4.172396 3.798886 2.844268 2.934823 3.370861 18 O 4.522238 4.557125 3.753155 3.398022 3.263844 19 C 3.777027 4.200390 3.816730 3.567348 2.923011 20 O 4.525287 5.189682 4.899967 4.444654 3.489711 21 O 5.145687 4.536551 3.365363 3.414724 4.190506 22 H 2.645305 3.255558 3.621071 4.084939 3.510787 23 H 3.330234 2.680490 2.411403 3.504127 4.011189 6 7 8 9 10 6 C 0.000000 7 H 2.170175 0.000000 8 H 3.397019 2.508560 0.000000 9 H 3.801878 4.310586 2.520806 0.000000 10 H 3.325425 4.951347 4.321161 2.487213 0.000000 11 H 3.207514 4.409830 3.771392 2.631504 1.802808 12 H 2.108836 3.855321 4.583577 4.269828 2.860790 13 H 2.133604 4.287500 4.887113 4.095688 2.278159 14 H 1.102870 2.509541 4.310436 4.885166 4.211455 15 C 2.177951 3.267631 3.764319 3.670938 3.506494 16 C 2.913547 3.800518 3.298137 2.556745 2.931014 17 C 3.718451 5.092278 4.533587 2.989924 2.454479 18 O 3.664493 5.392042 5.441232 4.167515 2.899469 19 C 2.820026 4.473453 5.103842 4.508961 3.497485 20 O 3.379118 5.094884 6.125222 5.662684 4.371950 21 O 4.769169 6.111181 5.168934 3.136454 2.640268 22 H 2.453991 2.896561 3.852947 4.384534 4.517674 23 H 3.648496 3.969782 2.954581 2.468269 3.667144 11 12 13 14 15 11 H 0.000000 12 H 2.278227 0.000000 13 H 2.942300 1.807587 0.000000 14 H 4.161338 2.546043 2.492970 0.000000 15 C 4.295750 3.857915 2.771396 2.573832 0.000000 16 C 3.889509 4.233231 3.219348 3.665712 1.409474 17 C 3.987341 4.447035 3.071492 4.406912 2.327262 18 O 4.462229 4.258766 2.540137 4.045099 2.355556 19 C 4.648659 3.897108 2.299713 2.927615 1.490141 20 O 5.442697 4.241301 2.673940 3.092756 2.513404 21 O 4.287999 5.174980 3.891047 5.528971 3.536222 22 H 5.074472 4.438695 3.590333 2.558719 1.091906 23 H 4.430661 5.071724 4.256142 4.436622 2.231760 16 17 18 19 20 16 C 0.000000 17 C 1.486492 0.000000 18 O 2.356913 1.407866 0.000000 19 C 2.332997 2.280947 1.407768 0.000000 20 O 3.545403 3.406747 2.229770 1.222796 0.000000 21 O 2.502152 1.220436 2.232105 3.406868 4.434151 22 H 2.234727 3.348004 3.339037 2.246318 2.939302 23 H 1.092527 2.245904 3.331524 3.340261 4.530150 21 22 23 21 O 0.000000 22 H 4.538306 0.000000 23 H 2.935371 2.692315 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 -2.265824 -0.861122 -0.588161 2 6 0 -2.358945 0.527886 -0.698809 3 6 0 -1.469468 1.302636 0.042423 4 6 0 -1.043039 0.819974 1.395834 5 6 0 -0.859899 -0.690935 1.460554 6 6 0 -1.277113 -1.396792 0.234630 7 1 0 -2.847290 -1.510146 -1.259141 8 1 0 -3.009946 0.985277 -1.457344 9 1 0 -1.378186 2.385116 -0.141185 10 1 0 -0.098359 1.337063 1.716194 11 1 0 -1.841997 1.131664 2.125652 12 1 0 -1.460322 -1.106342 2.315318 13 1 0 0.220384 -0.918350 1.677150 14 1 0 -1.055542 -2.476850 0.208141 15 6 0 0.320823 -0.728821 -1.085932 16 6 0 0.256325 0.678815 -1.117841 17 6 0 1.356701 1.182112 -0.254404 18 8 0 2.074146 0.085412 0.259997 19 6 0 1.487280 -1.095002 -0.233988 20 8 0 2.017402 -2.139119 0.118176 21 8 0 1.748498 2.286752 0.085788 22 1 0 -0.018142 -1.406910 -1.871780 23 1 0 -0.112030 1.282616 -1.950521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2253662 0.8818502 0.6753277 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8957297352 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.495241785497E-01 A.U. after 14 cycles Convg = 0.6078D-08 -V/T = 0.9997 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 0.000879591 0.001463716 -0.001611762 2 6 -0.000273732 -0.000666029 0.000555187 3 6 -0.005754628 0.002311017 0.003252951 4 6 0.005596873 -0.002158630 -0.002060879 5 6 -0.006708237 -0.006225953 0.007108634 6 6 0.007602435 0.003977069 -0.007769223 7 1 0.000054754 0.000100581 0.000062502 8 1 0.000007212 -0.000073348 -0.000433574 9 1 -0.000471681 0.000366717 0.000456076 10 1 0.000460684 0.000089192 -0.000341320 11 1 -0.000123152 -0.000061273 -0.000418921 12 1 -0.000580204 0.000077067 0.001269394 13 1 -0.001938229 0.002254161 0.002774975 14 1 0.000412471 0.000104439 -0.000757690 15 6 -0.001564099 0.000282827 -0.002004054 16 6 0.001643394 0.000827266 -0.001371404 17 6 0.000019407 -0.001084547 0.000525817 18 8 -0.003265583 -0.001519520 0.000307683 19 6 -0.001484142 0.002681533 -0.001369731 20 8 0.004534376 -0.002591442 0.000931333 21 8 -0.000136342 -0.000696422 -0.000050056 22 1 0.000619393 0.000506610 0.000513317 23 1 0.000469440 0.000034968 0.000430743 ------------------------------------------------------------------- Cartesian Forces: Max 0.007769223 RMS 0.002559423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008882013 RMS 0.000981631 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 23 24 25 Eigenvalues --- -0.05981 -0.01918 0.00489 0.00576 0.00768 Eigenvalues --- 0.00792 0.00895 0.00921 0.01002 0.01073 Eigenvalues --- 0.01238 0.01484 0.01561 0.01698 0.01899 Eigenvalues --- 0.02174 0.02267 0.02368 0.02513 0.02632 Eigenvalues --- 0.02832 0.03027 0.03231 0.03307 0.03471 Eigenvalues --- 0.03700 0.04021 0.04424 0.05178 0.05247 Eigenvalues --- 0.05726 0.06251 0.07616 0.08024 0.08870 Eigenvalues --- 0.09386 0.10443 0.11684 0.13002 0.13850 Eigenvalues --- 0.16665 0.17939 0.19555 0.22063 0.25047 Eigenvalues --- 0.27455 0.28353 0.29868 0.31090 0.32316 Eigenvalues --- 0.33889 0.34418 0.34921 0.35188 0.35788 Eigenvalues --- 0.36875 0.41542 0.57441 0.63865 0.66908 Eigenvalues --- 0.77226 0.88092 1.212611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D109 D110 D102 1 0.45563 0.37421 0.19432 0.18996 -0.18927 D103 A48 D98 D95 D101 1 -0.18401 -0.18219 0.16468 0.15407 0.15389 RFO step: Lambda0=6.859523862D-06 Lambda=-2.01580561D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.01496100 RMS(Int)= 0.00029896 Iteration 2 RMS(Cart)= 0.00021892 RMS(Int)= 0.00021129 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00021129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63903 0.00105 0.00000 0.00120 0.00129 2.64033 R2 2.63309 -0.00044 0.00000 -0.00087 -0.00079 2.63230 R3 2.07831 0.00007 0.00000 -0.00077 -0.00077 2.07754 R4 2.63265 0.00130 0.00000 0.00012 0.00012 2.63277 R5 2.07731 0.00006 0.00000 0.00047 0.00047 2.07778 R6 2.83240 -0.00488 0.00000 -0.02893 -0.02903 2.80337 R7 2.08197 -0.00034 0.00000 0.00097 0.00097 2.08294 R8 4.10281 0.00057 0.00000 0.00726 0.00698 4.10979 R9 4.55689 0.00068 0.00000 0.01706 0.01704 4.57393 R10 2.87870 -0.00055 0.00000 -0.00369 -0.00361 2.87509 R11 2.12326 -0.00040 0.00000 0.00124 0.00124 2.12450 R12 2.12804 -0.00044 0.00000 0.00016 0.00016 2.12820 R13 2.78707 0.00888 0.00000 0.07415 0.07404 2.86111 R14 2.12432 0.00099 0.00000 0.00215 0.00215 2.12647 R15 2.12596 0.00051 0.00000 -0.00539 -0.00484 2.12112 R16 2.08412 0.00035 0.00000 -0.00156 -0.00156 2.08256 R17 4.11573 -0.00037 0.00000 -0.01054 -0.01070 4.10503 R18 4.63737 -0.00147 0.00000 -0.01021 -0.01019 4.62718 R19 5.23718 0.00235 0.00000 0.10605 0.10607 5.34325 R20 4.80016 -0.00004 0.00000 0.06462 0.06501 4.86517 R21 4.34583 0.00129 0.00000 0.09350 0.09379 4.43962 R22 5.05301 0.00000 0.00000 0.07176 0.07212 5.12513 R23 2.66352 0.00056 0.00000 0.00192 0.00179 2.66531 R24 2.81596 -0.00043 0.00000 -0.00867 -0.00909 2.80687 R25 2.06340 0.00108 0.00000 0.00307 0.00317 2.06657 R26 2.80906 0.00201 0.00000 0.00598 0.00594 2.81501 R27 2.06458 -0.00020 0.00000 0.00037 0.00045 2.06503 R28 2.66048 0.00104 0.00000 0.00523 0.00516 2.66565 R29 2.30629 0.00061 0.00000 0.00031 0.00031 2.30660 R30 2.66030 0.00208 0.00000 0.00197 0.00141 2.66170 R31 2.31075 -0.00411 0.00000 -0.00696 -0.00770 2.30305 A1 2.06744 -0.00167 0.00000 -0.00848 -0.00847 2.05897 A2 2.09829 0.00093 0.00000 0.00402 0.00400 2.10229 A3 2.10430 0.00075 0.00000 0.00455 0.00455 2.10885 A4 2.05827 0.00123 0.00000 0.00799 0.00792 2.06619 A5 2.10367 -0.00077 0.00000 -0.00586 -0.00583 2.09784 A6 2.11047 -0.00045 0.00000 -0.00159 -0.00156 2.10891 A7 2.07487 0.00121 0.00000 0.01616 0.01613 2.09100 A8 2.10671 -0.00022 0.00000 -0.00449 -0.00446 2.10226 A9 1.63423 -0.00070 0.00000 -0.00375 -0.00366 1.63057 A10 1.48576 -0.00079 0.00000 0.00083 0.00088 1.48663 A11 2.03008 -0.00100 0.00000 -0.01024 -0.01021 2.01987 A12 1.73542 0.00064 0.00000 0.00128 0.00114 1.73656 A13 2.19376 0.00043 0.00000 -0.00320 -0.00345 2.19032 A14 1.69853 0.00012 0.00000 -0.00078 -0.00084 1.69769 A15 1.39365 0.00023 0.00000 -0.00447 -0.00447 1.38919 A16 1.97356 0.00098 0.00000 0.00549 0.00554 1.97910 A17 1.92673 -0.00083 0.00000 -0.00334 -0.00344 1.92329 A18 1.86944 0.00007 0.00000 0.00543 0.00550 1.87494 A19 1.92119 -0.00003 0.00000 -0.00132 -0.00119 1.92000 A20 1.90952 -0.00048 0.00000 -0.00352 -0.00371 1.90581 A21 1.85913 0.00025 0.00000 -0.00311 -0.00311 1.85602 A22 1.98817 -0.00123 0.00000 -0.00962 -0.00999 1.97818 A23 1.91199 0.00015 0.00000 -0.00582 -0.00602 1.90597 A24 1.90088 0.00107 0.00000 0.01671 0.01712 1.91800 A25 1.87977 0.00058 0.00000 -0.00001 0.00015 1.87992 A26 1.91232 -0.00029 0.00000 -0.00288 -0.00274 1.90958 A27 1.86689 -0.00026 0.00000 0.00200 0.00178 1.86867 A28 2.10317 -0.00015 0.00000 -0.00634 -0.00624 2.09692 A29 2.10002 -0.00020 0.00000 0.00812 0.00809 2.10811 A30 1.61547 0.00086 0.00000 -0.00608 -0.00611 1.60936 A31 1.42908 0.00044 0.00000 -0.01132 -0.01130 1.41778 A32 2.01731 0.00054 0.00000 0.00131 0.00124 2.01855 A33 1.72102 -0.00136 0.00000 0.00575 0.00559 1.72661 A34 2.17770 -0.00089 0.00000 0.00887 0.00863 2.18633 A35 1.70963 -0.00005 0.00000 -0.00775 -0.00760 1.70203 A36 1.44272 -0.00016 0.00000 -0.00156 -0.00138 1.44134 A37 1.39898 0.00010 0.00000 -0.02191 -0.02205 1.37693 A38 2.11004 0.00038 0.00000 -0.03221 -0.03250 2.07753 A39 1.96549 -0.00030 0.00000 -0.03666 -0.03660 1.92889 A40 2.24640 -0.00123 0.00000 -0.03721 -0.03736 2.20905 A41 0.91511 0.00041 0.00000 -0.01550 -0.01540 0.89971 A42 0.95891 -0.00145 0.00000 -0.02391 -0.02371 0.93520 A43 0.88238 -0.00026 0.00000 -0.01320 -0.01340 0.86897 A44 0.86047 0.00155 0.00000 -0.00223 -0.00232 0.85816 A45 1.86132 0.00005 0.00000 0.00601 0.00606 1.86737 A46 1.72369 0.00076 0.00000 -0.00637 -0.00654 1.71716 A47 1.66013 -0.00109 0.00000 -0.00618 -0.00610 1.65402 A48 2.29672 0.00101 0.00000 0.00542 0.00526 2.30197 A49 1.86939 -0.00040 0.00000 -0.00189 -0.00198 1.86741 A50 2.20149 0.00000 0.00000 -0.00164 -0.00155 2.19994 A51 2.09655 0.00055 0.00000 0.00432 0.00436 2.10091 A52 1.88728 -0.00003 0.00000 -0.00668 -0.00666 1.88062 A53 1.75251 -0.00025 0.00000 0.00761 0.00743 1.75995 A54 1.86619 0.00047 0.00000 -0.00056 -0.00056 1.86563 A55 2.19522 -0.00011 0.00000 0.00105 0.00100 2.19622 A56 2.10037 -0.00033 0.00000 -0.00399 -0.00393 2.09643 A57 1.90256 -0.00026 0.00000 0.00093 0.00075 1.90331 A58 2.35464 0.00012 0.00000 -0.00128 -0.00119 2.35345 A59 2.02598 0.00014 0.00000 0.00035 0.00044 2.02642 A60 1.71102 -0.00055 0.00000 0.00207 0.00213 1.71316 A61 1.88865 -0.00087 0.00000 -0.00744 -0.00739 1.88126 A62 1.89747 0.00108 0.00000 0.00913 0.00934 1.90680 A63 2.36577 -0.00138 0.00000 -0.01203 -0.01193 2.35384 A64 2.01993 0.00030 0.00000 0.00292 0.00260 2.02254 D1 -0.02021 -0.00024 0.00000 0.00813 0.00818 -0.01203 D2 2.96569 -0.00028 0.00000 0.01192 0.01190 2.97759 D3 -2.98920 -0.00041 0.00000 0.00713 0.00722 -2.98198 D4 -0.00331 -0.00044 0.00000 0.01092 0.01094 0.00763 D5 0.58116 -0.00102 0.00000 -0.00728 -0.00731 0.57385 D6 -2.94974 -0.00035 0.00000 0.00220 0.00226 -2.94748 D7 -1.19121 0.00007 0.00000 -0.00926 -0.00913 -1.20034 D8 -1.61401 -0.00020 0.00000 -0.00918 -0.00909 -1.62310 D9 -2.73364 -0.00084 0.00000 -0.00634 -0.00641 -2.74005 D10 0.01864 -0.00017 0.00000 0.00314 0.00316 0.02181 D11 1.77717 0.00025 0.00000 -0.00832 -0.00823 1.76894 D12 1.35437 -0.00002 0.00000 -0.00824 -0.00819 1.34619 D13 -0.60333 -0.00038 0.00000 -0.00527 -0.00524 -0.60857 D14 2.94999 -0.00015 0.00000 -0.00690 -0.00698 2.94301 D15 1.19192 0.00019 0.00000 -0.00288 -0.00297 1.18895 D16 1.63841 0.00003 0.00000 -0.00322 -0.00333 1.63508 D17 2.69460 -0.00031 0.00000 -0.00868 -0.00859 2.68601 D18 -0.03527 -0.00008 0.00000 -0.01032 -0.01033 -0.04560 D19 -1.79334 0.00025 0.00000 -0.00629 -0.00632 -1.79967 D20 -1.34686 0.00010 0.00000 -0.00664 -0.00668 -1.35354 D21 0.64950 -0.00006 0.00000 -0.01964 -0.01985 0.62965 D22 2.81042 -0.00001 0.00000 -0.01989 -0.01998 2.79044 D23 -1.45541 -0.00011 0.00000 -0.02228 -0.02239 -1.47780 D24 -2.88607 -0.00013 0.00000 -0.01709 -0.01722 -2.90329 D25 -0.72515 -0.00008 0.00000 -0.01734 -0.01735 -0.74250 D26 1.29221 -0.00018 0.00000 -0.01973 -0.01976 1.27245 D27 -1.08708 0.00008 0.00000 -0.02021 -0.02047 -1.10755 D28 1.07384 0.00013 0.00000 -0.02046 -0.02060 1.05324 D29 3.09120 0.00003 0.00000 -0.02285 -0.02301 3.06819 D30 -1.20180 -0.00034 0.00000 -0.03300 -0.03310 -1.23490 D31 0.95912 -0.00029 0.00000 -0.03325 -0.03323 0.92589 D32 2.97648 -0.00039 0.00000 -0.03564 -0.03564 2.94084 D33 -0.97292 -0.00038 0.00000 0.00667 0.00665 -0.96627 D34 -2.92448 -0.00078 0.00000 0.00624 0.00632 -2.91816 D35 1.12282 0.00081 0.00000 0.02264 0.02258 1.14539 D36 -0.82875 0.00041 0.00000 0.02220 0.02226 -0.80649 D37 -3.09528 -0.00004 0.00000 0.01208 0.01201 -3.08327 D38 1.23635 -0.00044 0.00000 0.01165 0.01168 1.24803 D39 -0.11114 -0.00029 0.00000 0.02874 0.02863 -0.08250 D40 -2.21763 -0.00032 0.00000 0.03948 0.03938 -2.17825 D41 2.02916 -0.00071 0.00000 0.03084 0.03087 2.06002 D42 -2.27510 0.00010 0.00000 0.03012 0.03001 -2.24509 D43 1.90159 0.00007 0.00000 0.04086 0.04075 1.94234 D44 -0.13481 -0.00032 0.00000 0.03221 0.03224 -0.10257 D45 1.97081 0.00010 0.00000 0.03672 0.03661 2.00742 D46 -0.13568 0.00007 0.00000 0.04746 0.04735 -0.08833 D47 -2.17208 -0.00032 0.00000 0.03881 0.03884 -2.13324 D48 -0.48324 0.00028 0.00000 -0.01785 -0.01766 -0.50090 D49 3.03009 -0.00021 0.00000 -0.02847 -0.02834 3.00175 D50 1.22963 0.00042 0.00000 -0.02301 -0.02295 1.20668 D51 1.29858 0.00011 0.00000 -0.03268 -0.03262 1.26596 D52 1.64118 0.00009 0.00000 -0.03151 -0.03157 1.60961 D53 -1.12868 -0.00039 0.00000 -0.04213 -0.04225 -1.17093 D54 -2.92914 0.00023 0.00000 -0.03667 -0.03686 -2.96600 D55 -2.86019 -0.00007 0.00000 -0.04634 -0.04653 -2.90672 D56 -2.61725 -0.00004 0.00000 -0.03066 -0.03083 -2.64808 D57 0.89608 -0.00053 0.00000 -0.04128 -0.04151 0.85458 D58 -0.90438 0.00010 0.00000 -0.03582 -0.03612 -0.94049 D59 -0.83543 -0.00021 0.00000 -0.04549 -0.04579 -0.88122 D60 -1.51668 0.00067 0.00000 0.00925 0.00910 -1.50758 D61 -0.91606 0.00103 0.00000 -0.00719 -0.00663 -0.92269 D62 -1.55073 0.00068 0.00000 0.01591 0.01571 -1.53502 D63 -1.99843 0.00146 0.00000 0.03841 0.03737 -1.96106 D64 0.66861 -0.00034 0.00000 0.00655 0.00630 0.67491 D65 1.26923 0.00002 0.00000 -0.00989 -0.00943 1.25980 D66 0.63456 -0.00033 0.00000 0.01321 0.01291 0.64747 D67 0.18686 0.00045 0.00000 0.03571 0.03457 0.22143 D68 2.70152 0.00006 0.00000 0.00615 0.00603 2.70755 D69 -2.98104 0.00042 0.00000 -0.01029 -0.00970 -2.99074 D70 2.66747 0.00007 0.00000 0.01281 0.01264 2.68011 D71 2.21977 0.00085 0.00000 0.03531 0.03430 2.25407 D72 2.52616 -0.00083 0.00000 -0.00329 -0.00336 2.52280 D73 1.09010 0.00008 0.00000 0.01165 0.01164 1.10174 D74 3.02568 -0.00006 0.00000 0.00887 0.00868 3.03436 D75 0.40777 -0.00065 0.00000 0.00360 0.00347 0.41124 D76 -1.02829 0.00025 0.00000 0.01854 0.01848 -1.00981 D77 0.90728 0.00012 0.00000 0.01577 0.01552 0.92280 D78 -1.64344 -0.00088 0.00000 0.00277 0.00274 -1.64069 D79 -3.07949 0.00003 0.00000 0.01771 0.01775 -3.06175 D80 -1.14392 -0.00011 0.00000 0.01494 0.01479 -1.12913 D81 -0.54885 -0.00099 0.00000 -0.02471 -0.02497 -0.57382 D82 1.32905 -0.00025 0.00000 -0.01091 -0.01110 1.31796 D83 -1.29928 0.00012 0.00000 -0.00466 -0.00490 -1.30418 D84 -3.03206 -0.00100 0.00000 -0.01914 -0.01920 -3.05126 D85 -1.15416 -0.00026 0.00000 -0.00534 -0.00532 -1.15948 D86 2.50069 0.00010 0.00000 0.00091 0.00087 2.50156 D87 2.13527 -0.00124 0.00000 -0.02019 -0.02002 2.11524 D88 -2.27002 -0.00049 0.00000 -0.00639 -0.00615 -2.27616 D89 1.38483 -0.00013 0.00000 -0.00014 0.00005 1.38489 D90 0.38046 0.00014 0.00000 0.01846 0.01781 0.39827 D91 1.15938 0.00036 0.00000 0.00279 0.00283 1.16222 D92 2.41962 -0.00179 0.00000 -0.01405 -0.01376 2.40585 D93 -0.07034 0.00125 0.00000 -0.00501 -0.00502 -0.07537 D94 1.80350 0.00115 0.00000 0.00056 0.00035 1.80384 D95 -1.85344 0.00114 0.00000 -0.00757 -0.00771 -1.86115 D96 -0.92491 -0.00003 0.00000 0.00016 0.00032 -0.92459 D97 0.94893 -0.00012 0.00000 0.00573 0.00569 0.95462 D98 -2.70801 -0.00013 0.00000 -0.00240 -0.00237 -2.71038 D99 -1.90245 0.00054 0.00000 0.00046 0.00066 -1.90179 D100 -0.02861 0.00044 0.00000 0.00602 0.00603 -0.02258 D101 2.59764 0.00043 0.00000 -0.00210 -0.00203 2.59561 D102 1.74464 0.00010 0.00000 -0.00243 -0.00229 1.74235 D103 -2.66470 0.00000 0.00000 0.00313 0.00308 -2.66163 D104 -0.03845 -0.00001 0.00000 -0.00499 -0.00498 -0.04343 D105 -1.89861 -0.00073 0.00000 -0.00762 -0.00760 -1.90621 D106 1.23642 -0.00026 0.00000 -0.00281 -0.00281 1.23361 D107 0.03048 -0.00049 0.00000 -0.00410 -0.00411 0.02637 D108 -3.11767 -0.00003 0.00000 0.00071 0.00068 -3.11699 D109 2.70290 -0.00025 0.00000 -0.00333 -0.00326 2.69964 D110 -0.44525 0.00021 0.00000 0.00148 0.00153 -0.44372 D111 1.98562 -0.00023 0.00000 -0.01032 -0.01038 1.97523 D112 -1.15486 -0.00026 0.00000 -0.00800 -0.00801 -1.16287 D113 0.01779 -0.00024 0.00000 -0.00591 -0.00593 0.01187 D114 -3.12268 -0.00028 0.00000 -0.00359 -0.00355 -3.12623 D115 -2.64209 -0.00029 0.00000 -0.00003 -0.00010 -2.64218 D116 0.50062 -0.00033 0.00000 0.00229 0.00228 0.50290 D117 -1.13466 -0.00033 0.00000 -0.01304 -0.01294 -1.14760 D118 0.00143 -0.00007 0.00000 0.00322 0.00322 0.00465 D119 2.00605 -0.00030 0.00000 -0.01487 -0.01481 1.99124 D120 -3.14105 -0.00005 0.00000 0.00139 0.00135 -3.13970 D121 -0.01925 0.00034 0.00000 0.00042 0.00042 -0.01883 D122 3.12744 -0.00002 0.00000 -0.00325 -0.00329 3.12415 Item Value Threshold Converged? Maximum Force 0.008882 0.000450 NO RMS Force 0.000982 0.000300 NO Maximum Displacement 0.078593 0.001800 NO RMS Displacement 0.014947 0.001200 NO Predicted change in Energy=-2.486255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027186 0.729238 -0.980069 2 6 0 1.426988 -0.484023 -0.414098 3 6 0 0.443651 -1.349436 0.060373 4 6 0 -0.786199 -0.798870 0.680909 5 6 0 -1.270961 0.485406 0.024863 6 6 0 -0.337601 0.998740 -1.051068 7 1 0 1.755526 1.369053 -1.498536 8 1 0 2.476865 -0.804462 -0.477387 9 1 0 0.698224 -2.384880 0.339634 10 1 0 -1.604889 -1.569277 0.669751 11 1 0 -0.555824 -0.596962 1.764639 12 1 0 -1.365339 1.288188 0.807736 13 1 0 -2.293200 0.329071 -0.411573 14 1 0 -0.714941 1.846733 -1.645224 15 6 0 -0.652098 -0.552839 -2.538524 16 6 0 -0.320677 -1.781026 -1.929428 17 6 0 -1.604413 -2.458874 -1.595419 18 8 0 -2.677525 -1.646324 -2.017299 19 6 0 -2.134412 -0.488844 -2.608214 20 8 0 -2.940705 0.313789 -3.045202 21 8 0 -1.907203 -3.512586 -1.058880 22 1 0 -0.040442 -0.008167 -3.263184 23 1 0 0.576069 -2.372737 -2.129092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397200 0.000000 3 C 2.396647 1.393203 0.000000 4 C 2.895225 2.489250 1.483481 0.000000 5 C 2.520084 2.900243 2.511533 1.521432 0.000000 6 C 1.392952 2.391253 2.712855 2.536214 1.514034 7 H 1.099387 2.172058 3.397263 3.988764 3.501600 8 H 2.169446 1.099513 2.172589 3.462552 3.995274 9 H 3.398171 2.170821 1.102243 2.198956 3.495041 10 H 3.864311 3.397762 2.148532 1.124235 2.179245 11 H 3.434844 2.948083 2.114164 1.126193 2.170199 12 H 3.038560 3.525720 3.284517 2.169631 1.125280 13 H 3.392386 3.808009 3.245069 2.176424 1.122448 14 H 2.173990 3.396462 3.803536 3.523519 2.225210 15 C 2.625356 2.973302 2.930784 3.231603 2.834060 16 C 3.003239 2.651938 2.174805 2.827578 3.139906 17 C 4.179477 3.805910 2.857808 2.933727 3.377172 18 O 4.521507 4.557217 3.761197 3.402296 3.270034 19 C 3.759027 4.183030 3.808987 3.568210 2.937313 20 O 4.492386 5.161004 4.885159 4.445651 3.498971 21 O 5.158480 4.550249 3.385035 3.412882 4.190852 22 H 2.626064 3.239921 3.616543 4.091116 3.545285 23 H 3.338563 2.689332 2.420421 3.496989 4.027409 6 7 8 9 10 6 C 0.000000 7 H 2.172220 0.000000 8 H 3.391440 2.507438 0.000000 9 H 3.802087 4.311470 2.515713 0.000000 10 H 3.340950 4.962625 4.308316 2.465465 0.000000 11 H 3.243777 4.455992 3.777160 2.607667 1.801310 12 H 2.143636 3.881395 4.559962 4.238967 2.870806 13 H 2.163742 4.319171 4.903341 4.108340 2.290580 14 H 1.102043 2.520496 4.310488 4.882954 4.221402 15 C 2.172287 3.251445 3.755265 3.669269 3.497711 16 C 2.915288 3.797274 3.299749 2.559578 2.906848 17 C 3.722395 5.094272 4.543557 3.008661 2.433593 18 O 3.661313 5.386423 5.444979 4.182855 2.894257 19 C 2.804664 4.451380 5.089589 4.506504 3.491816 20 O 3.349908 5.055724 6.098707 5.655239 4.373924 21 O 4.776586 6.118765 5.185762 3.164776 2.618397 22 H 2.448597 2.869881 3.838175 4.378891 4.511379 23 H 3.655650 3.973627 2.966587 2.471775 3.638083 11 12 13 14 15 11 H 0.000000 12 H 2.263795 0.000000 13 H 2.934606 1.807635 0.000000 14 H 4.198110 2.598461 2.513184 0.000000 15 C 4.304466 3.885298 2.827526 2.561226 0.000000 16 C 3.886314 4.243048 3.263011 3.660171 1.410419 17 C 3.981991 4.457890 3.106213 4.396805 2.330091 18 O 4.461596 4.279488 2.574539 4.023882 2.360030 19 C 4.650320 3.926579 2.349347 2.897787 1.485331 20 O 5.445338 4.275086 2.712102 3.043663 2.499098 21 O 4.277774 5.179314 3.914886 5.521556 3.539031 22 H 5.088350 4.473061 3.649704 2.552137 1.093582 23 H 4.426703 5.079014 4.299110 4.439004 2.233396 16 17 18 19 20 16 C 0.000000 17 C 1.489637 0.000000 18 O 2.362329 1.410599 0.000000 19 C 2.328115 2.277646 1.408514 0.000000 20 O 3.535216 3.402236 2.228877 1.218724 0.000000 21 O 2.504639 1.220600 2.234926 3.405154 4.433367 22 H 2.236173 3.351628 3.345145 2.246052 2.926209 23 H 1.092768 2.246493 3.335573 3.335464 4.519334 21 22 23 21 O 0.000000 22 H 4.541443 0.000000 23 H 2.934493 2.693964 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 -2.263626 -0.864231 -0.593549 2 6 0 -2.351313 0.525683 -0.705884 3 6 0 -1.465063 1.307037 0.032399 4 6 0 -1.036302 0.861399 1.380838 5 6 0 -0.868298 -0.646513 1.493669 6 6 0 -1.281824 -1.391484 0.242144 7 1 0 -2.838959 -1.515098 -1.267356 8 1 0 -3.003495 0.979022 -1.466193 9 1 0 -1.374428 2.387523 -0.165779 10 1 0 -0.082042 1.377838 1.675087 11 1 0 -1.820267 1.202499 2.113886 12 1 0 -1.500698 -1.026866 2.343173 13 1 0 0.198268 -0.894594 1.740212 14 1 0 -1.048834 -2.468537 0.229076 15 6 0 0.313118 -0.739553 -1.080723 16 6 0 0.263699 0.669372 -1.122824 17 6 0 1.373948 1.167309 -0.263507 18 8 0 2.077403 0.064641 0.264756 19 6 0 1.469249 -1.108000 -0.224093 20 8 0 1.977291 -2.157868 0.129401 21 8 0 1.779762 2.270627 0.064926 22 1 0 -0.033447 -1.419319 -1.864134 23 1 0 -0.093272 1.272221 -1.961445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213242 0.8820621 0.6763385 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7077581210 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.495938732586E-01 A.U. after 14 cycles Convg = 0.6813D-08 -V/T = 0.9997 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 -0.002449373 -0.000446092 0.001330904 2 6 0.001495614 0.000287656 0.000401310 3 6 0.003193141 -0.002303214 -0.001485261 4 6 -0.003519352 0.002475188 0.000283216 5 6 0.011374844 0.005743164 -0.010698481 6 6 -0.009943999 -0.005511937 0.010252196 7 1 0.000043453 0.000128070 0.000156032 8 1 -0.000085097 -0.000486427 -0.000551795 9 1 0.000546329 -0.000170942 0.000134275 10 1 -0.000317257 0.000161664 0.000178870 11 1 0.000027930 -0.000026476 0.000217051 12 1 0.000284635 -0.000115732 -0.001439954 13 1 -0.000751912 0.001240216 0.001154110 14 1 -0.000124201 -0.000314163 0.000955045 15 6 0.001505501 -0.001433517 -0.000422788 16 6 0.000083553 -0.000090557 -0.001202831 17 6 0.000074026 0.000280234 0.000323354 18 8 0.001058370 -0.002231642 0.000852523 19 6 0.000205461 -0.000924913 0.000502568 20 8 -0.002872645 0.003478004 -0.002109886 21 8 -0.000002223 0.000076534 -0.000547445 22 1 -0.000183018 -0.000159570 0.000938287 23 1 0.000356221 0.000344451 0.000778700 ------------------------------------------------------------------- Cartesian Forces: Max 0.011374844 RMS 0.002965379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011981343 RMS 0.001121187 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 24 25 26 Eigenvalues --- -0.06030 -0.01845 0.00491 0.00574 0.00769 Eigenvalues --- 0.00791 0.00902 0.00926 0.01009 0.01080 Eigenvalues --- 0.01243 0.01505 0.01574 0.01698 0.01896 Eigenvalues --- 0.02205 0.02312 0.02365 0.02510 0.02652 Eigenvalues --- 0.02830 0.03025 0.03233 0.03310 0.03469 Eigenvalues --- 0.03694 0.04017 0.04421 0.05180 0.05235 Eigenvalues --- 0.05719 0.06293 0.07609 0.08054 0.08844 Eigenvalues --- 0.09362 0.10735 0.12042 0.13005 0.16234 Eigenvalues --- 0.16825 0.17948 0.20292 0.22026 0.25021 Eigenvalues --- 0.27469 0.28390 0.29820 0.31045 0.32315 Eigenvalues --- 0.33911 0.34453 0.34965 0.35193 0.35791 Eigenvalues --- 0.36871 0.41517 0.57405 0.63817 0.66922 Eigenvalues --- 0.77210 0.88270 1.212611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D109 D102 D110 1 0.45552 0.37124 0.19296 -0.18950 0.18907 D103 A48 D98 D101 D95 1 -0.18251 -0.18247 0.16285 0.15122 0.14768 RFO step: Lambda0=5.779579285D-05 Lambda=-1.90590777D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.01429879 RMS(Int)= 0.00038125 Iteration 2 RMS(Cart)= 0.00025265 RMS(Int)= 0.00024797 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00024797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64033 -0.00047 0.00000 -0.00328 -0.00329 2.63704 R2 2.63230 -0.00036 0.00000 0.00466 0.00462 2.63692 R3 2.07754 0.00003 0.00000 0.00062 0.00062 2.07816 R4 2.63277 -0.00139 0.00000 0.00293 0.00297 2.63574 R5 2.07778 0.00009 0.00000 -0.00051 -0.00051 2.07727 R6 2.80337 0.00266 0.00000 0.01480 0.01478 2.81815 R7 2.08294 0.00032 0.00000 -0.00001 -0.00001 2.08293 R8 4.10979 -0.00015 0.00000 -0.02446 -0.02475 4.08503 R9 4.57393 -0.00070 0.00000 -0.01222 -0.01226 4.56167 R10 2.87509 0.00030 0.00000 0.00437 0.00446 2.87955 R11 2.12450 0.00012 0.00000 -0.00050 -0.00050 2.12400 R12 2.12820 0.00021 0.00000 0.00019 0.00019 2.12839 R13 2.86111 -0.01198 0.00000 -0.06532 -0.06512 2.79599 R14 2.12647 -0.00111 0.00000 -0.00023 -0.00023 2.12624 R15 2.12112 0.00067 0.00000 0.01001 0.01030 2.13142 R16 2.08256 -0.00071 0.00000 0.00079 0.00079 2.08335 R17 4.10503 0.00067 0.00000 -0.01896 -0.01874 4.08628 R18 4.62718 0.00137 0.00000 0.02038 0.02043 4.64761 R19 5.34325 -0.00186 0.00000 0.08252 0.08242 5.42567 R20 4.86517 0.00196 0.00000 0.07654 0.07700 4.94218 R21 4.43962 -0.00080 0.00000 0.07603 0.07628 4.51591 R22 5.12513 0.00050 0.00000 0.04599 0.04610 5.17123 R23 2.66531 -0.00025 0.00000 0.00208 0.00202 2.66733 R24 2.80687 0.00128 0.00000 -0.00282 -0.00313 2.80374 R25 2.06657 -0.00167 0.00000 -0.00174 -0.00170 2.06487 R26 2.81501 -0.00026 0.00000 -0.00411 -0.00419 2.81081 R27 2.06503 0.00037 0.00000 0.00054 0.00059 2.06562 R28 2.66565 -0.00020 0.00000 -0.00349 -0.00356 2.66209 R29 2.30660 -0.00031 0.00000 0.00018 0.00018 2.30678 R30 2.66170 0.00029 0.00000 -0.00385 -0.00460 2.65711 R31 2.30305 0.00385 0.00000 -0.00178 -0.00237 2.30068 A1 2.05897 0.00200 0.00000 0.00683 0.00679 2.06575 A2 2.10229 -0.00106 0.00000 -0.00302 -0.00300 2.09929 A3 2.10885 -0.00093 0.00000 -0.00373 -0.00369 2.10516 A4 2.06619 -0.00199 0.00000 -0.00995 -0.00991 2.05628 A5 2.09784 0.00129 0.00000 0.00922 0.00922 2.10707 A6 2.10891 0.00069 0.00000 0.00094 0.00091 2.10982 A7 2.09100 -0.00155 0.00000 -0.00816 -0.00814 2.08286 A8 2.10226 0.00015 0.00000 -0.00112 -0.00118 2.10108 A9 1.63057 0.00069 0.00000 0.00738 0.00741 1.63798 A10 1.48663 0.00066 0.00000 0.01129 0.01133 1.49797 A11 2.01987 0.00137 0.00000 0.00829 0.00835 2.02822 A12 1.73656 -0.00059 0.00000 -0.00905 -0.00919 1.72737 A13 2.19032 -0.00026 0.00000 -0.00797 -0.00809 2.18222 A14 1.69769 -0.00008 0.00000 0.00367 0.00372 1.70140 A15 1.38919 -0.00016 0.00000 -0.00134 -0.00130 1.38789 A16 1.97910 -0.00021 0.00000 0.00082 0.00068 1.97978 A17 1.92329 0.00081 0.00000 0.00321 0.00337 1.92666 A18 1.87494 -0.00047 0.00000 -0.00370 -0.00378 1.87116 A19 1.92000 -0.00045 0.00000 -0.00050 -0.00056 1.91944 A20 1.90581 0.00042 0.00000 0.00228 0.00242 1.90823 A21 1.85602 -0.00009 0.00000 -0.00239 -0.00241 1.85362 A22 1.97818 0.00109 0.00000 0.00444 0.00397 1.98215 A23 1.90597 0.00005 0.00000 0.00042 0.00038 1.90634 A24 1.91800 -0.00099 0.00000 -0.00123 -0.00085 1.91715 A25 1.87992 -0.00064 0.00000 -0.00433 -0.00400 1.87592 A26 1.90958 0.00072 0.00000 0.00945 0.00953 1.91911 A27 1.86867 -0.00029 0.00000 -0.00970 -0.01003 1.85864 A28 2.09692 0.00024 0.00000 -0.00162 -0.00168 2.09524 A29 2.10811 -0.00011 0.00000 -0.00511 -0.00514 2.10297 A30 1.60936 -0.00097 0.00000 -0.00867 -0.00878 1.60058 A31 1.41778 -0.00065 0.00000 -0.01199 -0.01190 1.40588 A32 2.01855 -0.00041 0.00000 0.00151 0.00148 2.02003 A33 1.72661 0.00183 0.00000 0.02693 0.02689 1.75350 A34 2.18633 0.00125 0.00000 0.02483 0.02466 2.21099 A35 1.70203 -0.00003 0.00000 -0.00361 -0.00356 1.69848 A36 1.44134 0.00016 0.00000 0.00024 0.00022 1.44156 A37 1.37693 -0.00083 0.00000 -0.03780 -0.03796 1.33897 A38 2.07753 -0.00076 0.00000 -0.05067 -0.05082 2.02671 A39 1.92889 -0.00032 0.00000 -0.04781 -0.04789 1.88100 A40 2.20905 0.00002 0.00000 -0.04227 -0.04277 2.16627 A41 0.89971 -0.00008 0.00000 -0.01797 -0.01780 0.88191 A42 0.93520 0.00119 0.00000 -0.01442 -0.01438 0.92082 A43 0.86897 0.00085 0.00000 -0.00965 -0.00996 0.85902 A44 0.85816 -0.00193 0.00000 -0.02145 -0.02151 0.83664 A45 1.86737 -0.00025 0.00000 0.00028 0.00027 1.86764 A46 1.71716 -0.00098 0.00000 -0.01532 -0.01528 1.70187 A47 1.65402 0.00134 0.00000 0.00814 0.00815 1.66218 A48 2.30197 -0.00142 0.00000 0.00038 0.00029 2.30226 A49 1.86741 0.00075 0.00000 0.00334 0.00323 1.87064 A50 2.19994 -0.00010 0.00000 -0.00643 -0.00634 2.19360 A51 2.10091 -0.00056 0.00000 -0.00147 -0.00151 2.09940 A52 1.88062 -0.00013 0.00000 -0.00033 -0.00043 1.88019 A53 1.75995 0.00020 0.00000 0.00480 0.00476 1.76470 A54 1.86563 -0.00042 0.00000 -0.00297 -0.00299 1.86264 A55 2.19622 0.00039 0.00000 -0.00090 -0.00089 2.19533 A56 2.09643 0.00024 0.00000 -0.00111 -0.00114 2.09530 A57 1.90331 0.00032 0.00000 -0.00020 -0.00035 1.90296 A58 2.35345 -0.00006 0.00000 0.00166 0.00174 2.35519 A59 2.02642 -0.00026 0.00000 -0.00146 -0.00139 2.02503 A60 1.71316 0.00047 0.00000 0.01095 0.01088 1.72404 A61 1.88126 0.00056 0.00000 0.00442 0.00452 1.88578 A62 1.90680 -0.00122 0.00000 -0.00458 -0.00440 1.90240 A63 2.35384 0.00015 0.00000 -0.00392 -0.00373 2.35011 A64 2.02254 0.00107 0.00000 0.00851 0.00813 2.03067 D1 -0.01203 0.00021 0.00000 0.00814 0.00825 -0.00378 D2 2.97759 0.00012 0.00000 0.00974 0.00990 2.98749 D3 -2.98198 0.00025 0.00000 0.00795 0.00798 -2.97401 D4 0.00763 0.00016 0.00000 0.00955 0.00963 0.01726 D5 0.57385 0.00120 0.00000 0.01979 0.01966 0.59351 D6 -2.94748 0.00026 0.00000 0.00411 0.00402 -2.94346 D7 -1.20034 -0.00038 0.00000 -0.00617 -0.00618 -1.20652 D8 -1.62310 0.00007 0.00000 -0.00186 -0.00185 -1.62494 D9 -2.74005 0.00115 0.00000 0.02006 0.02000 -2.72005 D10 0.02181 0.00021 0.00000 0.00438 0.00437 0.02617 D11 1.76894 -0.00044 0.00000 -0.00591 -0.00583 1.76311 D12 1.34619 0.00001 0.00000 -0.00159 -0.00150 1.34468 D13 -0.60857 0.00068 0.00000 0.00126 0.00147 -0.60709 D14 2.94301 0.00046 0.00000 0.00214 0.00227 2.94528 D15 1.18895 0.00010 0.00000 -0.00645 -0.00640 1.18254 D16 1.63508 0.00026 0.00000 -0.00366 -0.00360 1.63148 D17 2.68601 0.00072 0.00000 -0.00109 -0.00094 2.68507 D18 -0.04560 0.00050 0.00000 -0.00021 -0.00014 -0.04574 D19 -1.79967 0.00015 0.00000 -0.00881 -0.00881 -1.80848 D20 -1.35354 0.00031 0.00000 -0.00602 -0.00601 -1.35954 D21 0.62965 0.00009 0.00000 -0.02124 -0.02115 0.60850 D22 2.79044 -0.00003 0.00000 -0.01884 -0.01879 2.77165 D23 -1.47780 0.00002 0.00000 -0.02206 -0.02200 -1.49979 D24 -2.90329 0.00006 0.00000 -0.02400 -0.02387 -2.92717 D25 -0.74250 -0.00005 0.00000 -0.02159 -0.02152 -0.76402 D26 1.27245 0.00000 0.00000 -0.02481 -0.02473 1.24772 D27 -1.10755 0.00005 0.00000 -0.02228 -0.02222 -1.12977 D28 1.05324 -0.00007 0.00000 -0.01988 -0.01987 1.03338 D29 3.06819 -0.00002 0.00000 -0.02310 -0.02307 3.04512 D30 -1.23490 0.00075 0.00000 -0.02389 -0.02381 -1.25872 D31 0.92589 0.00064 0.00000 -0.02149 -0.02146 0.90443 D32 2.94084 0.00068 0.00000 -0.02471 -0.02467 2.91618 D33 -0.96627 -0.00003 0.00000 0.01087 0.01084 -0.95543 D34 -2.91816 0.00038 0.00000 0.01222 0.01227 -2.90589 D35 1.14539 -0.00156 0.00000 0.00264 0.00258 1.14798 D36 -0.80649 -0.00115 0.00000 0.00400 0.00402 -0.80248 D37 -3.08327 -0.00030 0.00000 0.01010 0.01006 -3.07321 D38 1.24803 0.00012 0.00000 0.01145 0.01149 1.25952 D39 -0.08250 0.00034 0.00000 0.03896 0.03910 -0.04341 D40 -2.17825 0.00041 0.00000 0.04126 0.04132 -2.13693 D41 2.06002 0.00130 0.00000 0.05346 0.05371 2.11373 D42 -2.24509 -0.00023 0.00000 0.03454 0.03461 -2.21049 D43 1.94234 -0.00016 0.00000 0.03684 0.03683 1.97917 D44 -0.10257 0.00074 0.00000 0.04904 0.04922 -0.05335 D45 2.00742 -0.00010 0.00000 0.03639 0.03643 2.04384 D46 -0.08833 -0.00003 0.00000 0.03869 0.03865 -0.04968 D47 -2.13324 0.00086 0.00000 0.05089 0.05104 -2.08220 D48 -0.50090 -0.00052 0.00000 -0.03987 -0.03978 -0.54068 D49 3.00175 0.00032 0.00000 -0.02361 -0.02350 2.97825 D50 1.20668 -0.00050 0.00000 -0.03413 -0.03421 1.17247 D51 1.26596 -0.00033 0.00000 -0.04015 -0.04020 1.22576 D52 1.60961 -0.00022 0.00000 -0.03954 -0.03959 1.57002 D53 -1.17093 0.00063 0.00000 -0.02328 -0.02331 -1.19424 D54 -2.96600 -0.00020 0.00000 -0.03380 -0.03402 -3.00002 D55 -2.90672 -0.00002 0.00000 -0.03982 -0.04001 -2.94673 D56 -2.64808 -0.00053 0.00000 -0.04842 -0.04867 -2.69675 D57 0.85458 0.00031 0.00000 -0.03216 -0.03240 0.82218 D58 -0.94049 -0.00051 0.00000 -0.04268 -0.04311 -0.98360 D59 -0.88122 -0.00034 0.00000 -0.04870 -0.04910 -0.93031 D60 -1.50758 -0.00058 0.00000 0.00013 0.00007 -1.50751 D61 -0.92269 -0.00089 0.00000 -0.01830 -0.01726 -0.93995 D62 -1.53502 -0.00074 0.00000 0.00753 0.00727 -1.52776 D63 -1.96106 -0.00156 0.00000 0.02970 0.02849 -1.93257 D64 0.67491 0.00061 0.00000 0.01142 0.01116 0.68607 D65 1.25980 0.00030 0.00000 -0.00701 -0.00618 1.25362 D66 0.64747 0.00045 0.00000 0.01882 0.01835 0.66582 D67 0.22143 -0.00037 0.00000 0.04099 0.03958 0.26101 D68 2.70755 0.00006 0.00000 0.00590 0.00583 2.71338 D69 -2.99074 -0.00024 0.00000 -0.01252 -0.01150 -3.00225 D70 2.68011 -0.00009 0.00000 0.01331 0.01303 2.69314 D71 2.25407 -0.00092 0.00000 0.03547 0.03426 2.28833 D72 2.52280 0.00136 0.00000 0.01584 0.01585 2.53865 D73 1.10174 0.00012 0.00000 0.01419 0.01414 1.11588 D74 3.03436 0.00048 0.00000 0.01202 0.01190 3.04626 D75 0.41124 0.00107 0.00000 0.01553 0.01567 0.42691 D76 -1.00981 -0.00018 0.00000 0.01389 0.01396 -0.99585 D77 0.92280 0.00018 0.00000 0.01172 0.01173 0.93453 D78 -1.64069 0.00108 0.00000 0.00864 0.00869 -1.63201 D79 -3.06175 -0.00017 0.00000 0.00699 0.00698 -3.05477 D80 -1.12913 0.00019 0.00000 0.00483 0.00474 -1.12439 D81 -0.57382 0.00141 0.00000 -0.00728 -0.00712 -0.58094 D82 1.31796 0.00028 0.00000 -0.00981 -0.00980 1.30816 D83 -1.30418 0.00036 0.00000 -0.01225 -0.01233 -1.31651 D84 -3.05126 0.00143 0.00000 0.00412 0.00418 -3.04708 D85 -1.15948 0.00030 0.00000 0.00159 0.00150 -1.15798 D86 2.50156 0.00038 0.00000 -0.00085 -0.00103 2.50054 D87 2.11524 0.00086 0.00000 0.00180 0.00220 2.11745 D88 -2.27616 -0.00026 0.00000 -0.00073 -0.00048 -2.27664 D89 1.38489 -0.00018 0.00000 -0.00317 -0.00301 1.38188 D90 0.39827 -0.00012 0.00000 0.02056 0.01991 0.41817 D91 1.16222 -0.00066 0.00000 0.00046 0.00066 1.16287 D92 2.40585 0.00060 0.00000 -0.00351 -0.00316 2.40269 D93 -0.07537 -0.00128 0.00000 -0.01854 -0.01851 -0.09387 D94 1.80384 -0.00129 0.00000 -0.01453 -0.01460 1.78924 D95 -1.86115 -0.00085 0.00000 -0.02453 -0.02456 -1.88571 D96 -0.92459 0.00027 0.00000 0.00147 0.00157 -0.92302 D97 0.95462 0.00027 0.00000 0.00548 0.00548 0.96009 D98 -2.71038 0.00070 0.00000 -0.00452 -0.00448 -2.71486 D99 -1.90179 -0.00038 0.00000 -0.00285 -0.00280 -1.90460 D100 -0.02258 -0.00038 0.00000 0.00116 0.00110 -0.02148 D101 2.59561 0.00005 0.00000 -0.00883 -0.00886 2.58675 D102 1.74235 -0.00042 0.00000 0.00624 0.00631 1.74866 D103 -2.66163 -0.00042 0.00000 0.01025 0.01022 -2.65141 D104 -0.04343 0.00001 0.00000 0.00025 0.00025 -0.04318 D105 -1.90621 0.00088 0.00000 0.00410 0.00420 -1.90201 D106 1.23361 0.00041 0.00000 0.00602 0.00615 1.23977 D107 0.02637 0.00044 0.00000 -0.00054 -0.00047 0.02590 D108 -3.11699 -0.00003 0.00000 0.00138 0.00148 -3.11551 D109 2.69964 0.00061 0.00000 -0.01084 -0.01078 2.68886 D110 -0.44372 0.00013 0.00000 -0.00892 -0.00883 -0.45255 D111 1.97523 0.00000 0.00000 -0.00091 -0.00100 1.97424 D112 -1.16287 0.00004 0.00000 -0.00328 -0.00334 -1.16621 D113 0.01187 0.00020 0.00000 -0.00151 -0.00146 0.01040 D114 -3.12623 0.00023 0.00000 -0.00388 -0.00381 -3.13004 D115 -2.64218 -0.00028 0.00000 0.00768 0.00768 -2.63450 D116 0.50290 -0.00024 0.00000 0.00531 0.00533 0.50823 D117 -1.14760 0.00094 0.00000 -0.00691 -0.00682 -1.15442 D118 0.00465 0.00009 0.00000 0.00117 0.00117 0.00582 D119 1.99124 0.00091 0.00000 -0.00503 -0.00497 1.98627 D120 -3.13970 0.00006 0.00000 0.00305 0.00302 -3.13668 D121 -0.01883 -0.00031 0.00000 -0.00040 -0.00044 -0.01927 D122 3.12415 0.00006 0.00000 -0.00190 -0.00198 3.12218 Item Value Threshold Converged? Maximum Force 0.011981 0.000450 NO RMS Force 0.001121 0.000300 NO Maximum Displacement 0.088916 0.001800 NO RMS Displacement 0.014300 0.001200 NO Predicted change in Energy=-2.187911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009008 0.726055 -0.978410 2 6 0 1.428773 -0.479651 -0.415040 3 6 0 0.449199 -1.355126 0.053326 4 6 0 -0.791959 -0.801859 0.667654 5 6 0 -1.259989 0.497192 0.023176 6 6 0 -0.360503 0.985028 -1.045509 7 1 0 1.727787 1.373970 -1.500843 8 1 0 2.482001 -0.789297 -0.471315 9 1 0 0.712715 -2.387900 0.334149 10 1 0 -1.617167 -1.564387 0.637784 11 1 0 -0.571826 -0.619468 1.757065 12 1 0 -1.318287 1.300547 0.808802 13 1 0 -2.304833 0.368957 -0.381803 14 1 0 -0.741578 1.828926 -1.643876 15 6 0 -0.645032 -0.558108 -2.533329 16 6 0 -0.315889 -1.786932 -1.921809 17 6 0 -1.601343 -2.458107 -1.590833 18 8 0 -2.668279 -1.641578 -2.014405 19 6 0 -2.125247 -0.487192 -2.605649 20 8 0 -2.922633 0.319922 -3.047201 21 8 0 -1.911898 -3.511013 -1.056939 22 1 0 -0.031452 -0.025076 -3.263641 23 1 0 0.576513 -2.383995 -2.126646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395462 0.000000 3 C 2.389389 1.394772 0.000000 4 C 2.878807 2.491525 1.491300 0.000000 5 C 2.490764 2.894080 2.520578 1.523791 0.000000 6 C 1.395396 2.396723 2.709128 2.512777 1.479577 7 H 1.099715 2.168937 3.390899 3.973126 3.466725 8 H 2.173280 1.099244 2.174327 3.466443 3.987740 9 H 3.392244 2.171506 1.102236 2.211515 3.508850 10 H 3.841225 3.400418 2.157603 1.123971 2.180694 11 H 3.433991 2.956347 2.118115 1.126295 2.174137 12 H 2.990062 3.494743 3.278315 2.171878 1.125160 13 H 3.386002 3.828976 3.278184 2.181962 1.127897 14 H 2.173413 3.398528 3.799557 3.502391 2.195752 15 C 2.608198 2.965463 2.919481 3.213612 2.833293 16 C 2.993403 2.650129 2.161707 2.811109 3.145077 17 C 4.162677 3.805046 2.850360 2.915309 3.384573 18 O 4.494598 4.549052 3.751831 3.379223 3.272514 19 C 3.734090 4.174911 3.801477 3.548406 2.937414 20 O 4.461238 5.148040 4.877326 4.426998 3.496144 21 O 5.146902 4.556453 3.384570 3.401176 4.202063 22 H 2.620885 3.233176 3.605875 4.078829 3.547567 23 H 3.343339 2.698605 2.413931 3.490557 4.036795 6 7 8 9 10 6 C 0.000000 7 H 2.172455 0.000000 8 H 3.399671 2.511671 0.000000 9 H 3.798934 4.306882 2.516879 0.000000 10 H 3.303362 4.939270 4.316717 2.489723 0.000000 11 H 3.236277 4.458249 3.784228 2.608082 1.799555 12 H 2.110775 3.823404 4.521984 4.237323 2.885554 13 H 2.144871 4.303990 4.925784 4.149512 2.291345 14 H 1.102464 2.514997 4.315259 4.879465 4.181770 15 C 2.162368 3.229430 3.752824 3.662520 3.466065 16 C 2.907517 3.787496 3.305662 2.551184 2.879994 17 C 3.700302 5.077008 4.551038 3.010872 2.401192 18 O 3.628174 5.355620 5.443610 4.183757 2.853927 19 C 2.777731 4.419320 5.086588 4.506566 3.455192 20 O 3.318681 5.012848 6.088976 5.655226 4.339813 21 O 4.756189 6.107979 5.201638 3.175705 2.597750 22 H 2.459410 2.856521 3.833871 4.368160 4.483870 23 H 3.660215 3.979870 2.985644 2.464565 3.622991 11 12 13 14 15 11 H 0.000000 12 H 2.267789 0.000000 13 H 2.924902 1.805179 0.000000 14 H 4.194026 2.574375 2.483567 0.000000 15 C 4.291458 3.883003 2.871142 2.549191 0.000000 16 C 3.868151 4.241882 3.312910 3.651422 1.411489 17 C 3.955872 4.468315 3.154194 4.372717 2.326548 18 O 4.434389 4.295238 2.615288 3.986711 2.353023 19 C 4.632913 3.937723 2.389714 2.864253 1.483676 20 O 5.430444 4.290024 2.736499 3.000568 2.494487 21 O 4.251522 5.194657 3.957824 5.498098 3.536146 22 H 5.084565 4.471914 3.691682 2.562272 1.092684 23 H 4.417630 5.077694 4.350331 4.440623 2.234150 16 17 18 19 20 16 C 0.000000 17 C 1.487418 0.000000 18 O 2.358694 1.408717 0.000000 19 C 2.330393 2.277901 1.406080 0.000000 20 O 3.535598 3.403565 2.231333 1.217467 0.000000 21 O 2.503537 1.220696 2.232407 3.404044 4.433823 22 H 2.232836 3.344022 3.335645 2.242873 2.919725 23 H 1.093081 2.244024 3.330534 3.335688 4.516925 21 22 23 21 O 0.000000 22 H 4.534023 0.000000 23 H 2.933706 2.688286 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 -2.249084 -0.856172 -0.588835 2 6 0 -2.350112 0.530536 -0.707783 3 6 0 -1.458811 1.313358 0.025813 4 6 0 -1.022871 0.853746 1.375883 5 6 0 -0.883729 -0.659745 1.485081 6 6 0 -1.264004 -1.379478 0.249556 7 1 0 -2.819072 -1.513412 -1.261531 8 1 0 -3.010211 0.982989 -1.461369 9 1 0 -1.373692 2.394474 -0.171333 10 1 0 -0.056874 1.350031 1.665471 11 1 0 -1.793929 1.211590 2.114772 12 1 0 -1.548037 -1.034146 2.312428 13 1 0 0.172499 -0.927088 1.776734 14 1 0 -1.027302 -2.456063 0.230507 15 6 0 0.308425 -0.728193 -1.084284 16 6 0 0.263740 0.682194 -1.117615 17 6 0 1.373948 1.166069 -0.254068 18 8 0 2.067943 0.056307 0.266781 19 6 0 1.458928 -1.110106 -0.228842 20 8 0 1.957013 -2.166984 0.113425 21 8 0 1.789148 2.263552 0.082440 22 1 0 -0.032648 -1.395662 -1.879339 23 1 0 -0.082146 1.291047 -1.956952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234788 0.8883465 0.6796343 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3311536810 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.499876539877E-01 A.U. after 14 cycles Convg = 0.4220D-08 -V/T = 0.9997 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 0.003315152 0.000119847 0.000099974 2 6 0.000479035 0.002298723 0.000013085 3 6 -0.003668281 -0.001722618 -0.001347461 4 6 0.000369824 -0.000050972 0.000575117 5 6 -0.005372284 -0.003913779 0.004775142 6 6 0.003872097 0.000833745 -0.008084002 7 1 0.000003870 0.000271613 0.000208013 8 1 -0.000145979 -0.000069970 -0.000673194 9 1 -0.000310920 0.000260932 0.000562901 10 1 0.000177915 0.000079190 0.000131473 11 1 -0.000114434 0.000333834 -0.000183744 12 1 -0.000423541 0.000142415 0.000703959 13 1 0.001274168 0.000476102 0.001765942 14 1 0.000432842 0.000707067 -0.000251596 15 6 0.002752986 0.002286406 0.000118845 16 6 0.002735200 -0.001230658 0.001652480 17 6 0.000195758 -0.001749239 0.000413708 18 8 -0.003505824 -0.002393384 0.001182294 19 6 0.002838434 -0.002178688 0.000609482 20 8 -0.005460477 0.004956022 -0.002677629 21 8 -0.000034189 -0.000271647 -0.000300773 22 1 0.000342674 0.000469975 0.000491493 23 1 0.000245975 0.000345086 0.000214490 ------------------------------------------------------------------- Cartesian Forces: Max 0.008084002 RMS 0.002132877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006550344 RMS 0.000877919 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 25 26 27 Eigenvalues --- -0.06205 -0.00744 0.00502 0.00570 0.00768 Eigenvalues --- 0.00801 0.00923 0.00926 0.01018 0.01135 Eigenvalues --- 0.01245 0.01514 0.01588 0.01698 0.01902 Eigenvalues --- 0.02210 0.02311 0.02354 0.02500 0.02653 Eigenvalues --- 0.02828 0.03021 0.03232 0.03311 0.03466 Eigenvalues --- 0.03684 0.04008 0.04405 0.05169 0.05221 Eigenvalues --- 0.05710 0.06263 0.07594 0.08108 0.08881 Eigenvalues --- 0.09337 0.10745 0.12054 0.13000 0.16495 Eigenvalues --- 0.17709 0.17969 0.20905 0.21924 0.25025 Eigenvalues --- 0.27383 0.28367 0.29740 0.31027 0.32314 Eigenvalues --- 0.33912 0.34483 0.35003 0.35199 0.35797 Eigenvalues --- 0.36866 0.41524 0.57417 0.63784 0.66984 Eigenvalues --- 0.77240 0.88162 1.212611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D109 D110 D102 1 0.45441 0.37487 0.19392 0.18931 -0.18686 D103 A48 D98 D95 D101 1 -0.18259 -0.17864 0.16069 0.15623 0.15197 RFO step: Lambda0=9.520653304D-05 Lambda=-7.61241918D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.01400039 RMS(Int)= 0.00020840 Iteration 2 RMS(Cart)= 0.00019270 RMS(Int)= 0.00010468 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63704 -0.00054 0.00000 0.00102 0.00101 2.63806 R2 2.63692 0.00160 0.00000 -0.00235 -0.00236 2.63455 R3 2.07816 0.00006 0.00000 -0.00066 -0.00066 2.07750 R4 2.63574 0.00295 0.00000 -0.00019 -0.00017 2.63556 R5 2.07727 -0.00009 0.00000 0.00035 0.00035 2.07762 R6 2.81815 -0.00017 0.00000 -0.01052 -0.01046 2.80769 R7 2.08293 -0.00018 0.00000 0.00050 0.00050 2.08342 R8 4.08503 -0.00115 0.00000 0.01035 0.01033 4.09536 R9 4.56167 0.00004 0.00000 0.01289 0.01292 4.57459 R10 2.87955 -0.00077 0.00000 -0.00084 -0.00085 2.87870 R11 2.12400 -0.00019 0.00000 0.00052 0.00052 2.12452 R12 2.12839 -0.00015 0.00000 -0.00006 -0.00006 2.12833 R13 2.79599 0.00655 0.00000 0.03226 0.03214 2.82813 R14 2.12624 0.00062 0.00000 0.00112 0.00112 2.12736 R15 2.13142 -0.00060 0.00000 -0.00836 -0.00820 2.12321 R16 2.08335 0.00053 0.00000 -0.00046 -0.00046 2.08289 R17 4.08628 -0.00113 0.00000 0.01583 0.01586 4.10215 R18 4.64761 -0.00171 0.00000 -0.01915 -0.01921 4.62840 R19 5.42567 0.00182 0.00000 0.07714 0.07710 5.50278 R20 4.94218 0.00049 0.00000 0.10657 0.10669 5.04887 R21 4.51591 -0.00017 0.00000 0.09075 0.09082 4.60672 R22 5.17123 0.00214 0.00000 0.06661 0.06682 5.23806 R23 2.66733 0.00207 0.00000 -0.00117 -0.00115 2.66618 R24 2.80374 0.00287 0.00000 0.00937 0.00926 2.81301 R25 2.06487 0.00108 0.00000 0.00053 0.00061 2.06548 R26 2.81081 0.00186 0.00000 -0.00016 -0.00024 2.81057 R27 2.06562 -0.00022 0.00000 -0.00053 -0.00051 2.06511 R28 2.66209 0.00176 0.00000 0.00030 0.00025 2.66234 R29 2.30678 0.00011 0.00000 -0.00024 -0.00024 2.30654 R30 2.65711 0.00271 0.00000 0.00176 0.00146 2.65857 R31 2.30068 0.00577 0.00000 0.00801 0.00775 2.30843 A1 2.06575 -0.00135 0.00000 -0.00812 -0.00818 2.05757 A2 2.09929 0.00081 0.00000 0.00359 0.00362 2.10291 A3 2.10516 0.00054 0.00000 0.00412 0.00414 2.10930 A4 2.05628 0.00118 0.00000 0.00884 0.00881 2.06509 A5 2.10707 -0.00080 0.00000 -0.00671 -0.00669 2.10038 A6 2.10982 -0.00040 0.00000 -0.00237 -0.00235 2.10747 A7 2.08286 0.00033 0.00000 0.00871 0.00870 2.09156 A8 2.10108 0.00007 0.00000 -0.00438 -0.00438 2.09669 A9 1.63798 -0.00017 0.00000 0.00570 0.00571 1.64369 A10 1.49797 -0.00029 0.00000 0.00569 0.00570 1.50366 A11 2.02822 -0.00052 0.00000 -0.00377 -0.00375 2.02447 A12 1.72737 0.00053 0.00000 -0.00264 -0.00272 1.72465 A13 2.18222 0.00046 0.00000 -0.00538 -0.00547 2.17675 A14 1.70140 -0.00004 0.00000 -0.00457 -0.00457 1.69684 A15 1.38789 0.00013 0.00000 -0.00474 -0.00474 1.38315 A16 1.97978 0.00015 0.00000 -0.00538 -0.00564 1.97414 A17 1.92666 -0.00025 0.00000 0.00405 0.00411 1.93077 A18 1.87116 0.00030 0.00000 0.00530 0.00540 1.87656 A19 1.91944 0.00018 0.00000 0.00067 0.00076 1.92020 A20 1.90823 -0.00042 0.00000 0.00007 0.00017 1.90840 A21 1.85362 0.00003 0.00000 -0.00465 -0.00470 1.84891 A22 1.98215 -0.00036 0.00000 0.00378 0.00356 1.98570 A23 1.90634 -0.00009 0.00000 -0.00374 -0.00369 1.90265 A24 1.91715 0.00032 0.00000 -0.00410 -0.00399 1.91316 A25 1.87592 0.00025 0.00000 -0.01463 -0.01461 1.86131 A26 1.91911 0.00017 0.00000 0.00672 0.00678 1.92589 A27 1.85864 -0.00028 0.00000 0.01233 0.01228 1.87092 A28 2.09524 0.00006 0.00000 -0.00931 -0.00926 2.08598 A29 2.10297 -0.00017 0.00000 0.01084 0.01086 2.11383 A30 1.60058 0.00073 0.00000 0.00467 0.00468 1.60526 A31 1.40588 0.00046 0.00000 0.00404 0.00403 1.40991 A32 2.02003 0.00009 0.00000 -0.00159 -0.00164 2.01839 A33 1.75350 -0.00102 0.00000 -0.00155 -0.00157 1.75192 A34 2.21099 -0.00057 0.00000 0.00131 0.00122 2.21222 A35 1.69848 0.00031 0.00000 -0.00269 -0.00270 1.69577 A36 1.44156 0.00005 0.00000 -0.00035 -0.00026 1.44129 A37 1.33897 -0.00017 0.00000 -0.01812 -0.01825 1.32072 A38 2.02671 0.00018 0.00000 -0.02983 -0.02982 1.99689 A39 1.88100 0.00024 0.00000 -0.02438 -0.02446 1.85653 A40 2.16627 0.00118 0.00000 -0.01676 -0.01715 2.14913 A41 0.88191 0.00080 0.00000 -0.01542 -0.01520 0.86671 A42 0.92082 0.00144 0.00000 -0.00792 -0.00787 0.91296 A43 0.85902 0.00105 0.00000 -0.01565 -0.01559 0.84343 A44 0.83664 0.00108 0.00000 -0.00541 -0.00539 0.83126 A45 1.86764 0.00034 0.00000 0.00704 0.00702 1.87465 A46 1.70187 0.00026 0.00000 0.00163 0.00158 1.70345 A47 1.66218 -0.00053 0.00000 0.00336 0.00328 1.66545 A48 2.30226 0.00057 0.00000 -0.01760 -0.01760 2.28466 A49 1.87064 -0.00056 0.00000 0.00037 0.00030 1.87094 A50 2.19360 0.00007 0.00000 0.00479 0.00471 2.19831 A51 2.09940 0.00059 0.00000 0.00079 0.00089 2.10029 A52 1.88019 -0.00032 0.00000 -0.00794 -0.00799 1.87220 A53 1.76470 -0.00038 0.00000 0.00921 0.00920 1.77390 A54 1.86264 0.00044 0.00000 0.00073 0.00072 1.86336 A55 2.19533 -0.00043 0.00000 -0.00004 -0.00001 2.19533 A56 2.09530 -0.00003 0.00000 -0.00231 -0.00232 2.09298 A57 1.90296 0.00026 0.00000 0.00093 0.00084 1.90380 A58 2.35519 -0.00012 0.00000 -0.00116 -0.00111 2.35408 A59 2.02503 -0.00014 0.00000 0.00023 0.00027 2.02531 A60 1.72404 -0.00006 0.00000 0.00407 0.00400 1.72804 A61 1.88578 -0.00031 0.00000 0.00159 0.00166 1.88744 A62 1.90240 0.00018 0.00000 -0.00347 -0.00343 1.89897 A63 2.35011 0.00069 0.00000 0.01098 0.01112 2.36124 A64 2.03067 -0.00086 0.00000 -0.00751 -0.00769 2.02297 D1 -0.00378 -0.00011 0.00000 0.00529 0.00529 0.00151 D2 2.98749 -0.00024 0.00000 0.00343 0.00344 2.99093 D3 -2.97401 -0.00015 0.00000 0.00761 0.00758 -2.96643 D4 0.01726 -0.00028 0.00000 0.00575 0.00573 0.02299 D5 0.59351 -0.00033 0.00000 0.00322 0.00314 0.59665 D6 -2.94346 -0.00036 0.00000 0.00269 0.00260 -2.94085 D7 -1.20652 0.00041 0.00000 0.00376 0.00373 -1.20278 D8 -1.62494 0.00005 0.00000 0.00139 0.00142 -1.62353 D9 -2.72005 -0.00027 0.00000 0.00084 0.00079 -2.71926 D10 0.02617 -0.00029 0.00000 0.00031 0.00025 0.02642 D11 1.76311 0.00048 0.00000 0.00138 0.00138 1.76449 D12 1.34468 0.00012 0.00000 -0.00099 -0.00094 1.34375 D13 -0.60709 -0.00039 0.00000 -0.00292 -0.00290 -0.61000 D14 2.94528 0.00004 0.00000 -0.00362 -0.00362 2.94165 D15 1.18254 0.00018 0.00000 -0.00094 -0.00094 1.18161 D16 1.63148 0.00009 0.00000 -0.00258 -0.00257 1.62891 D17 2.68507 -0.00023 0.00000 -0.00067 -0.00066 2.68441 D18 -0.04574 0.00021 0.00000 -0.00137 -0.00138 -0.04713 D19 -1.80848 0.00035 0.00000 0.00131 0.00131 -1.80717 D20 -1.35954 0.00025 0.00000 -0.00033 -0.00033 -1.35987 D21 0.60850 0.00001 0.00000 -0.02445 -0.02446 0.58404 D22 2.77165 0.00016 0.00000 -0.02441 -0.02446 2.74719 D23 -1.49979 0.00024 0.00000 -0.02487 -0.02488 -1.52467 D24 -2.92717 -0.00029 0.00000 -0.02408 -0.02407 -2.95124 D25 -0.76402 -0.00013 0.00000 -0.02404 -0.02408 -0.78809 D26 1.24772 -0.00006 0.00000 -0.02450 -0.02449 1.22323 D27 -1.12977 -0.00019 0.00000 -0.03180 -0.03178 -1.16156 D28 1.03338 -0.00003 0.00000 -0.03176 -0.03179 1.00159 D29 3.04512 0.00004 0.00000 -0.03221 -0.03221 3.01291 D30 -1.25872 -0.00023 0.00000 -0.03633 -0.03625 -1.29497 D31 0.90443 -0.00008 0.00000 -0.03628 -0.03626 0.86818 D32 2.91618 0.00000 0.00000 -0.03674 -0.03667 2.87950 D33 -0.95543 -0.00007 0.00000 0.00131 0.00124 -0.95419 D34 -2.90589 -0.00029 0.00000 -0.00070 -0.00067 -2.90656 D35 1.14798 0.00032 0.00000 0.01107 0.01099 1.15897 D36 -0.80248 0.00010 0.00000 0.00906 0.00907 -0.79341 D37 -3.07321 -0.00011 0.00000 0.00540 0.00535 -3.06786 D38 1.25952 -0.00033 0.00000 0.00340 0.00343 1.26295 D39 -0.04341 -0.00029 0.00000 0.03586 0.03579 -0.00762 D40 -2.13693 -0.00030 0.00000 0.05463 0.05460 -2.08233 D41 2.11373 -0.00009 0.00000 0.04426 0.04420 2.15794 D42 -2.21049 -0.00021 0.00000 0.03395 0.03395 -2.17654 D43 1.97917 -0.00022 0.00000 0.05273 0.05276 2.03194 D44 -0.05335 0.00000 0.00000 0.04236 0.04236 -0.01098 D45 2.04384 -0.00010 0.00000 0.03914 0.03909 2.08294 D46 -0.04968 -0.00011 0.00000 0.05791 0.05790 0.00823 D47 -2.08220 0.00010 0.00000 0.04754 0.04750 -2.03469 D48 -0.54068 -0.00006 0.00000 -0.02919 -0.02921 -0.56989 D49 2.97825 0.00002 0.00000 -0.03152 -0.03157 2.94668 D50 1.17247 0.00019 0.00000 -0.02710 -0.02712 1.14535 D51 1.22576 0.00024 0.00000 -0.03050 -0.03058 1.19518 D52 1.57002 -0.00024 0.00000 -0.04173 -0.04173 1.52829 D53 -1.19424 -0.00015 0.00000 -0.04406 -0.04409 -1.23833 D54 -3.00002 0.00002 0.00000 -0.03964 -0.03964 -3.03966 D55 -2.94673 0.00006 0.00000 -0.04304 -0.04310 -2.98983 D56 -2.69675 -0.00035 0.00000 -0.03170 -0.03180 -2.72855 D57 0.82218 -0.00026 0.00000 -0.03403 -0.03416 0.78802 D58 -0.98360 -0.00009 0.00000 -0.02961 -0.02971 -1.01331 D59 -0.93031 -0.00005 0.00000 -0.03301 -0.03317 -0.96348 D60 -1.50751 -0.00014 0.00000 0.00473 0.00482 -1.50269 D61 -0.93995 0.00074 0.00000 -0.00780 -0.00729 -0.94724 D62 -1.52776 0.00003 0.00000 0.01106 0.01098 -1.51677 D63 -1.93257 -0.00080 0.00000 0.02823 0.02800 -1.90457 D64 0.68607 -0.00026 0.00000 0.01140 0.01133 0.69740 D65 1.25362 0.00062 0.00000 -0.00113 -0.00077 1.25285 D66 0.66582 -0.00009 0.00000 0.01773 0.01749 0.68331 D67 0.26101 -0.00092 0.00000 0.03490 0.03451 0.29552 D68 2.71338 -0.00004 0.00000 0.00434 0.00435 2.71774 D69 -3.00225 0.00084 0.00000 -0.00818 -0.00775 -3.00999 D70 2.69314 0.00013 0.00000 0.01067 0.01052 2.70366 D71 2.28833 -0.00070 0.00000 0.02785 0.02753 2.31586 D72 2.53865 -0.00064 0.00000 -0.00687 -0.00702 2.53162 D73 1.11588 -0.00005 0.00000 -0.00249 -0.00249 1.11339 D74 3.04626 -0.00047 0.00000 0.00032 0.00025 3.04651 D75 0.42691 -0.00073 0.00000 0.00182 0.00163 0.42854 D76 -0.99585 -0.00013 0.00000 0.00620 0.00616 -0.98969 D77 0.93453 -0.00055 0.00000 0.00901 0.00890 0.94343 D78 -1.63201 -0.00066 0.00000 0.00461 0.00447 -1.62754 D79 -3.05477 -0.00007 0.00000 0.00899 0.00900 -3.04576 D80 -1.12439 -0.00048 0.00000 0.01180 0.01174 -1.11265 D81 -0.58094 -0.00083 0.00000 -0.01577 -0.01578 -0.59672 D82 1.30816 -0.00009 0.00000 -0.00818 -0.00813 1.30002 D83 -1.31651 -0.00022 0.00000 0.00562 0.00548 -1.31102 D84 -3.04708 -0.00032 0.00000 -0.00963 -0.00970 -3.05678 D85 -1.15798 0.00042 0.00000 -0.00204 -0.00205 -1.16003 D86 2.50054 0.00029 0.00000 0.01177 0.01157 2.51211 D87 2.11745 -0.00061 0.00000 0.00063 0.00067 2.11812 D88 -2.27664 0.00012 0.00000 0.00822 0.00832 -2.26832 D89 1.38188 -0.00001 0.00000 0.02202 0.02193 1.40381 D90 0.41817 -0.00093 0.00000 0.00786 0.00762 0.42579 D91 1.16287 -0.00030 0.00000 -0.00249 -0.00243 1.16044 D92 2.40269 0.00067 0.00000 0.00480 0.00502 2.40771 D93 -0.09387 0.00095 0.00000 0.00625 0.00625 -0.08762 D94 1.78924 0.00058 0.00000 0.01365 0.01360 1.80284 D95 -1.88571 0.00058 0.00000 0.00991 0.00990 -1.87582 D96 -0.92302 0.00003 0.00000 0.01195 0.01197 -0.91105 D97 0.96009 -0.00034 0.00000 0.01935 0.01932 0.97941 D98 -2.71486 -0.00034 0.00000 0.01561 0.01562 -2.69924 D99 -1.90460 0.00074 0.00000 0.00152 0.00159 -1.90300 D100 -0.02148 0.00037 0.00000 0.00891 0.00894 -0.01254 D101 2.58675 0.00037 0.00000 0.00518 0.00524 2.59199 D102 1.74866 0.00038 0.00000 -0.01015 -0.01021 1.73846 D103 -2.65141 0.00001 0.00000 -0.00275 -0.00286 -2.65427 D104 -0.04318 0.00001 0.00000 -0.00649 -0.00656 -0.04974 D105 -1.90201 -0.00064 0.00000 -0.01288 -0.01286 -1.91487 D106 1.23977 -0.00091 0.00000 -0.01480 -0.01481 1.22496 D107 0.02590 -0.00031 0.00000 -0.00458 -0.00462 0.02128 D108 -3.11551 -0.00058 0.00000 -0.00650 -0.00656 -3.12208 D109 2.68886 -0.00014 0.00000 0.00774 0.00775 2.69661 D110 -0.45255 -0.00041 0.00000 0.00583 0.00580 -0.44675 D111 1.97424 -0.00066 0.00000 -0.01522 -0.01528 1.95895 D112 -1.16621 -0.00043 0.00000 -0.01444 -0.01445 -1.18066 D113 0.01040 -0.00031 0.00000 -0.01049 -0.01051 -0.00010 D114 -3.13004 -0.00008 0.00000 -0.00971 -0.00967 -3.13971 D115 -2.63450 -0.00015 0.00000 -0.00777 -0.00784 -2.64234 D116 0.50823 0.00008 0.00000 -0.00699 -0.00700 0.50123 D117 -1.15442 0.00052 0.00000 0.00634 0.00647 -1.14795 D118 0.00582 0.00012 0.00000 0.00770 0.00769 0.01351 D119 1.98627 0.00033 0.00000 0.00572 0.00581 1.99208 D120 -3.13668 -0.00006 0.00000 0.00709 0.00703 -3.12965 D121 -0.01927 0.00011 0.00000 -0.00205 -0.00202 -0.02129 D122 3.12218 0.00032 0.00000 -0.00053 -0.00050 3.12168 Item Value Threshold Converged? Maximum Force 0.006550 0.000450 NO RMS Force 0.000878 0.000300 NO Maximum Displacement 0.100069 0.001800 NO RMS Displacement 0.014003 0.001200 NO Predicted change in Energy=-8.223857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015698 0.737535 -0.984323 2 6 0 1.424466 -0.467337 -0.409863 3 6 0 0.445025 -1.343839 0.056583 4 6 0 -0.800099 -0.805976 0.663106 5 6 0 -1.253048 0.505716 0.034717 6 6 0 -0.352646 0.994673 -1.056136 7 1 0 1.738151 1.378456 -1.509573 8 1 0 2.478373 -0.776592 -0.458738 9 1 0 0.714434 -2.374634 0.340110 10 1 0 -1.627489 -1.565125 0.607866 11 1 0 -0.600867 -0.645004 1.759855 12 1 0 -1.265333 1.306458 0.825905 13 1 0 -2.304815 0.398382 -0.345605 14 1 0 -0.744355 1.829679 -1.659639 15 6 0 -0.644925 -0.567965 -2.534293 16 6 0 -0.317254 -1.795673 -1.921147 17 6 0 -1.602715 -2.471346 -1.600068 18 8 0 -2.670313 -1.652687 -2.018257 19 6 0 -2.129927 -0.494879 -2.607071 20 8 0 -2.939194 0.309961 -3.042446 21 8 0 -1.912159 -3.529539 -1.076372 22 1 0 -0.029461 -0.027741 -3.258187 23 1 0 0.576534 -2.391614 -2.121717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395999 0.000000 3 C 2.396095 1.394679 0.000000 4 C 2.897166 2.492916 1.485766 0.000000 5 C 2.497877 2.883325 2.510933 1.523342 0.000000 6 C 1.394146 2.390245 2.709808 2.529495 1.496584 7 H 1.099366 2.171339 3.396455 3.991865 3.477611 8 H 2.169848 1.099431 2.172977 3.465224 3.976345 9 H 3.395655 2.168959 1.102500 2.204274 3.501523 10 H 3.850162 3.399314 2.155967 1.124247 2.181075 11 H 3.472061 2.973418 2.117403 1.126261 2.173844 12 H 2.967103 3.450868 3.246730 2.169175 1.125752 13 H 3.398351 3.828986 3.280047 2.175349 1.123556 14 H 2.178673 3.397353 3.798850 3.513536 2.209636 15 C 2.620002 2.967442 2.915924 3.209999 2.849986 16 C 3.011901 2.661211 2.167173 2.809094 3.161884 17 C 4.187140 3.820532 2.865136 2.922261 3.414335 18 O 4.513187 4.556226 3.755753 3.377029 3.298794 19 C 3.747948 4.178779 3.800811 3.543908 2.957897 20 O 4.478824 5.155213 4.877702 4.421783 3.514305 21 O 5.175785 4.577596 3.408400 3.417640 4.237007 22 H 2.616957 3.228018 3.597910 4.071373 3.553162 23 H 3.358289 2.711508 2.420768 3.487780 4.048716 6 7 8 9 10 6 C 0.000000 7 H 2.173551 0.000000 8 H 3.392482 2.509266 0.000000 9 H 3.800051 4.307552 2.510652 0.000000 10 H 3.308579 4.947297 4.314804 2.492308 0.000000 11 H 3.268021 4.500506 3.797524 2.595634 1.796568 12 H 2.114778 3.805332 4.472666 4.207839 2.902531 13 H 2.161338 4.319830 4.926688 4.156402 2.285440 14 H 1.102219 2.527638 4.315182 4.878863 4.176865 15 C 2.170763 3.243094 3.755856 3.657062 3.439902 16 C 2.921563 3.803837 3.315524 2.552030 2.857582 17 C 3.724489 5.098092 4.564001 3.023709 2.386802 18 O 3.647707 5.374117 5.450560 4.188031 2.826954 19 C 2.789783 4.435753 5.092262 4.506633 3.425448 20 O 3.332340 5.036759 6.099687 5.656654 4.308283 21 O 4.785498 6.131953 5.218905 3.199878 2.603194 22 H 2.449246 2.856482 3.832353 4.359934 4.456861 23 H 3.669574 3.992180 2.998464 2.465744 3.604362 11 12 13 14 15 11 H 0.000000 12 H 2.263179 0.000000 13 H 2.902594 1.810403 0.000000 14 H 4.223457 2.592896 2.492054 0.000000 15 C 4.295066 3.897345 2.911944 2.554134 0.000000 16 C 3.867073 4.250690 3.353597 3.659779 1.410881 17 C 3.953266 4.502330 3.209667 4.386245 2.326585 18 O 4.424044 4.338175 2.671748 3.995597 2.354806 19 C 4.629321 3.972111 2.437772 2.867230 1.488579 20 O 5.426033 4.331161 2.771860 3.006496 2.508514 21 O 4.252555 5.236784 4.014569 5.515903 3.535865 22 H 5.088052 4.470713 3.720477 2.552731 1.093005 23 H 4.416279 5.075104 4.386436 4.447199 2.233356 16 17 18 19 20 16 C 0.000000 17 C 1.487291 0.000000 18 O 2.359398 1.408847 0.000000 19 C 2.334168 2.280006 1.406854 0.000000 20 O 3.544796 3.406215 2.230078 1.221570 0.000000 21 O 2.502730 1.220568 2.232604 3.405822 4.434186 22 H 2.235193 3.345996 3.339457 2.248138 2.937199 23 H 1.092808 2.242230 3.331476 3.340374 4.528421 21 22 23 21 O 0.000000 22 H 4.535137 0.000000 23 H 2.929371 2.691968 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 -2.271370 -0.829395 -0.603091 2 6 0 -2.346988 0.561128 -0.700770 3 6 0 -1.443918 1.326309 0.036855 4 6 0 -1.005662 0.862898 1.378751 5 6 0 -0.915804 -0.653890 1.487610 6 6 0 -1.294914 -1.372444 0.230741 7 1 0 -2.848563 -1.468740 -1.286239 8 1 0 -3.001957 1.030559 -1.448699 9 1 0 -1.347578 2.407486 -0.156229 10 1 0 -0.020230 1.327703 1.655900 11 1 0 -1.751150 1.247337 2.130362 12 1 0 -1.625138 -1.006872 2.287339 13 1 0 0.119861 -0.948317 1.808685 14 1 0 -1.061082 -2.449331 0.207853 15 6 0 0.300947 -0.720922 -1.088714 16 6 0 0.278898 0.689570 -1.113411 17 6 0 1.401094 1.151233 -0.253424 18 8 0 2.072816 0.028512 0.269202 19 6 0 1.445869 -1.128203 -0.228980 20 8 0 1.933147 -2.192257 0.121138 21 8 0 1.839252 2.240739 0.079413 22 1 0 -0.056276 -1.382318 -1.882192 23 1 0 -0.058517 1.308839 -1.948209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219100 0.8815434 0.6755882 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6807420948 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.500344268719E-01 A.U. after 15 cycles Convg = 0.3056D-08 -V/T = 0.9997 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 -0.000108468 -0.000591272 0.000093284 2 6 0.001246502 0.000528058 0.000352763 3 6 0.000972224 -0.002943796 -0.001660274 4 6 -0.001818124 0.002366787 0.000407292 5 6 0.003255337 0.001199509 -0.002255504 6 6 -0.004103473 -0.003234877 0.001456113 7 1 0.000085395 0.000220189 0.000260283 8 1 -0.000068117 -0.000415855 -0.000621900 9 1 -0.000020882 0.000021920 0.000404714 10 1 0.000213267 0.000012560 0.000067570 11 1 0.000173800 0.000452176 -0.000057462 12 1 -0.001201315 -0.000077220 -0.000001456 13 1 0.000199711 0.000971207 -0.000090842 14 1 0.000657525 0.000203719 0.000363924 15 6 -0.001145916 0.002389861 -0.000552898 16 6 0.001894437 0.000806120 -0.000830284 17 6 -0.000154904 -0.000807981 0.000956276 18 8 -0.002590904 -0.002033547 0.000708883 19 6 -0.000102929 0.001593029 -0.000348449 20 8 0.002107591 -0.000679236 0.000405515 21 8 -0.000105367 -0.000418949 -0.000260080 22 1 -0.000036870 -0.000045458 0.000538545 23 1 0.000651480 0.000483056 0.000663986 ------------------------------------------------------------------- Cartesian Forces: Max 0.004103473 RMS 0.001257361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002775703 RMS 0.000440935 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 26 27 28 Eigenvalues --- -0.06202 -0.00342 0.00508 0.00568 0.00771 Eigenvalues --- 0.00802 0.00922 0.00929 0.01033 0.01177 Eigenvalues --- 0.01275 0.01524 0.01630 0.01698 0.01901 Eigenvalues --- 0.02224 0.02311 0.02357 0.02502 0.02651 Eigenvalues --- 0.02828 0.03018 0.03238 0.03311 0.03472 Eigenvalues --- 0.03680 0.03999 0.04416 0.05164 0.05223 Eigenvalues --- 0.05714 0.06245 0.07583 0.08136 0.08922 Eigenvalues --- 0.09329 0.10759 0.12055 0.13020 0.16480 Eigenvalues --- 0.17834 0.18003 0.21063 0.21860 0.24989 Eigenvalues --- 0.27414 0.28435 0.29744 0.31057 0.32314 Eigenvalues --- 0.33906 0.34495 0.35017 0.35201 0.35800 Eigenvalues --- 0.36856 0.41496 0.57419 0.63764 0.66987 Eigenvalues --- 0.77225 0.88178 1.212611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D109 D102 D110 1 0.45647 0.37538 0.19355 -0.19021 0.18912 D103 A48 D98 D95 D101 1 -0.18436 -0.18018 0.16247 0.15676 0.15246 RFO step: Lambda0=3.540379457D-06 Lambda=-3.45399881D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.01262363 RMS(Int)= 0.00031542 Iteration 2 RMS(Cart)= 0.00021276 RMS(Int)= 0.00021020 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00021020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63806 -0.00013 0.00000 0.00013 0.00018 2.63824 R2 2.63455 0.00081 0.00000 0.00366 0.00368 2.63823 R3 2.07750 0.00006 0.00000 0.00034 0.00034 2.07784 R4 2.63556 0.00013 0.00000 0.00001 0.00004 2.63560 R5 2.07762 0.00008 0.00000 -0.00008 -0.00008 2.07754 R6 2.80769 0.00197 0.00000 0.00633 0.00627 2.81396 R7 2.08342 0.00008 0.00000 -0.00035 -0.00035 2.08308 R8 4.09536 -0.00043 0.00000 0.00100 0.00076 4.09612 R9 4.57459 -0.00063 0.00000 -0.01759 -0.01766 4.55693 R10 2.87870 -0.00059 0.00000 -0.00087 -0.00075 2.87795 R11 2.12452 -0.00017 0.00000 -0.00017 -0.00017 2.12435 R12 2.12833 0.00004 0.00000 -0.00040 -0.00040 2.12792 R13 2.82813 -0.00278 0.00000 -0.01823 -0.01809 2.81004 R14 2.12736 -0.00004 0.00000 0.00193 0.00193 2.12929 R15 2.12321 -0.00026 0.00000 0.00101 0.00123 2.12444 R16 2.08289 -0.00028 0.00000 0.00037 0.00037 2.08327 R17 4.10215 -0.00062 0.00000 -0.00431 -0.00404 4.09810 R18 4.62840 -0.00005 0.00000 0.00761 0.00775 4.63616 R19 5.50278 -0.00051 0.00000 0.09784 0.09767 5.60044 R20 5.04887 0.00101 0.00000 0.09935 0.09970 5.14857 R21 4.60672 -0.00009 0.00000 0.10329 0.10341 4.71014 R22 5.23806 -0.00064 0.00000 0.07574 0.07594 5.31400 R23 2.66618 0.00073 0.00000 -0.00095 -0.00104 2.66514 R24 2.81301 -0.00050 0.00000 -0.01234 -0.01262 2.80038 R25 2.06548 -0.00056 0.00000 -0.00019 -0.00019 2.06529 R26 2.81057 0.00188 0.00000 0.00490 0.00485 2.81543 R27 2.06511 0.00047 0.00000 -0.00030 -0.00026 2.06484 R28 2.66234 0.00099 0.00000 0.00301 0.00290 2.66524 R29 2.30654 0.00028 0.00000 -0.00011 -0.00011 2.30643 R30 2.65857 0.00167 0.00000 -0.00036 -0.00095 2.65762 R31 2.30843 -0.00148 0.00000 -0.00724 -0.00784 2.30059 A1 2.05757 0.00067 0.00000 0.00402 0.00400 2.06157 A2 2.10291 -0.00034 0.00000 -0.00176 -0.00176 2.10115 A3 2.10930 -0.00032 0.00000 -0.00208 -0.00205 2.10725 A4 2.06509 -0.00081 0.00000 -0.00488 -0.00491 2.06018 A5 2.10038 0.00055 0.00000 0.00362 0.00364 2.10402 A6 2.10747 0.00024 0.00000 0.00096 0.00096 2.10844 A7 2.09156 -0.00051 0.00000 -0.00005 -0.00014 2.09142 A8 2.09669 0.00006 0.00000 0.00244 0.00246 2.09915 A9 1.64369 0.00015 0.00000 -0.00472 -0.00466 1.63904 A10 1.50366 -0.00001 0.00000 -0.00282 -0.00277 1.50089 A11 2.02447 0.00043 0.00000 -0.00169 -0.00160 2.02287 A12 1.72465 -0.00024 0.00000 -0.00683 -0.00692 1.71773 A13 2.17675 0.00003 0.00000 -0.00531 -0.00538 2.17137 A14 1.69684 0.00014 0.00000 0.00999 0.00995 1.70679 A15 1.38315 0.00011 0.00000 0.00771 0.00769 1.39084 A16 1.97414 0.00025 0.00000 0.00652 0.00653 1.98067 A17 1.93077 -0.00014 0.00000 -0.00840 -0.00838 1.92239 A18 1.87656 -0.00002 0.00000 0.00233 0.00229 1.87885 A19 1.92020 -0.00017 0.00000 0.00043 0.00051 1.92071 A20 1.90840 -0.00006 0.00000 -0.00099 -0.00108 1.90732 A21 1.84891 0.00013 0.00000 -0.00021 -0.00021 1.84871 A22 1.98570 0.00010 0.00000 -0.00419 -0.00465 1.98106 A23 1.90265 0.00000 0.00000 -0.00423 -0.00433 1.89833 A24 1.91316 -0.00004 0.00000 0.00969 0.01016 1.92332 A25 1.86131 0.00029 0.00000 0.01554 0.01587 1.87718 A26 1.92589 -0.00001 0.00000 -0.00033 -0.00026 1.92563 A27 1.87092 -0.00036 0.00000 -0.01754 -0.01782 1.85309 A28 2.08598 0.00016 0.00000 -0.00206 -0.00201 2.08397 A29 2.11383 -0.00027 0.00000 -0.01196 -0.01198 2.10185 A30 1.60526 -0.00035 0.00000 -0.01201 -0.01206 1.59320 A31 1.40991 -0.00035 0.00000 -0.01549 -0.01546 1.39445 A32 2.01839 -0.00003 0.00000 0.01098 0.01091 2.02929 A33 1.75192 0.00077 0.00000 0.02434 0.02423 1.77616 A34 2.21222 0.00063 0.00000 0.02404 0.02387 2.23608 A35 1.69577 -0.00004 0.00000 -0.00458 -0.00469 1.69108 A36 1.44129 -0.00002 0.00000 -0.00474 -0.00485 1.43644 A37 1.32072 -0.00011 0.00000 -0.02605 -0.02619 1.29452 A38 1.99689 0.00015 0.00000 -0.04021 -0.04031 1.95657 A39 1.85653 -0.00016 0.00000 -0.03915 -0.03914 1.81740 A40 2.14913 -0.00062 0.00000 -0.03998 -0.04018 2.10895 A41 0.86671 0.00037 0.00000 -0.01676 -0.01651 0.85020 A42 0.91296 -0.00047 0.00000 -0.02290 -0.02263 0.89032 A43 0.84343 0.00015 0.00000 -0.01449 -0.01459 0.82883 A44 0.83126 -0.00055 0.00000 -0.01979 -0.01981 0.81144 A45 1.87465 -0.00015 0.00000 -0.00223 -0.00223 1.87242 A46 1.70345 -0.00022 0.00000 -0.00991 -0.00988 1.69357 A47 1.66545 0.00034 0.00000 0.00219 0.00224 1.66770 A48 2.28466 -0.00016 0.00000 -0.00853 -0.00870 2.27596 A49 1.87094 0.00018 0.00000 -0.00051 -0.00065 1.87029 A50 2.19831 -0.00026 0.00000 -0.00009 -0.00002 2.19829 A51 2.10029 0.00003 0.00000 0.00296 0.00303 2.10332 A52 1.87220 0.00001 0.00000 0.00172 0.00166 1.87386 A53 1.77390 0.00003 0.00000 0.00648 0.00639 1.78029 A54 1.86336 -0.00010 0.00000 -0.00126 -0.00126 1.86210 A55 2.19533 0.00009 0.00000 0.00113 0.00110 2.19642 A56 2.09298 0.00014 0.00000 0.00187 0.00192 2.09490 A57 1.90380 -0.00013 0.00000 0.00009 -0.00006 1.90374 A58 2.35408 0.00011 0.00000 0.00004 0.00011 2.35419 A59 2.02531 0.00002 0.00000 -0.00012 -0.00005 2.02525 A60 1.72804 -0.00009 0.00000 0.00430 0.00432 1.73236 A61 1.88744 -0.00052 0.00000 -0.00653 -0.00647 1.88097 A62 1.89897 0.00056 0.00000 0.00820 0.00841 1.90738 A63 2.36124 -0.00100 0.00000 -0.01514 -0.01500 2.34624 A64 2.02297 0.00044 0.00000 0.00694 0.00659 2.02956 D1 0.00151 0.00002 0.00000 0.00210 0.00218 0.00369 D2 2.99093 -0.00008 0.00000 -0.00006 0.00001 2.99094 D3 -2.96643 -0.00006 0.00000 0.00113 0.00118 -2.96525 D4 0.02299 -0.00016 0.00000 -0.00103 -0.00100 0.02200 D5 0.59665 0.00046 0.00000 0.01159 0.01152 0.60817 D6 -2.94085 0.00005 0.00000 0.00519 0.00514 -2.93571 D7 -1.20278 -0.00025 0.00000 -0.00925 -0.00918 -1.21196 D8 -1.62353 -0.00012 0.00000 -0.00699 -0.00695 -1.63048 D9 -2.71926 0.00054 0.00000 0.01261 0.01255 -2.70671 D10 0.02642 0.00013 0.00000 0.00621 0.00618 0.03260 D11 1.76449 -0.00018 0.00000 -0.00823 -0.00814 1.75635 D12 1.34375 -0.00004 0.00000 -0.00598 -0.00591 1.33784 D13 -0.61000 0.00034 0.00000 0.01072 0.01079 -0.59921 D14 2.94165 0.00030 0.00000 0.00915 0.00916 2.95081 D15 1.18161 0.00004 0.00000 -0.00014 -0.00014 1.18147 D16 1.62891 0.00018 0.00000 0.00237 0.00236 1.63127 D17 2.68441 0.00041 0.00000 0.01265 0.01273 2.69714 D18 -0.04713 0.00037 0.00000 0.01108 0.01110 -0.03603 D19 -1.80717 0.00011 0.00000 0.00179 0.00180 -1.80537 D20 -1.35987 0.00025 0.00000 0.00430 0.00430 -1.35557 D21 0.58404 0.00015 0.00000 -0.02742 -0.02754 0.55650 D22 2.74719 0.00000 0.00000 -0.02848 -0.02851 2.71868 D23 -1.52467 0.00008 0.00000 -0.03184 -0.03187 -1.55654 D24 -2.95124 0.00011 0.00000 -0.02500 -0.02507 -2.97631 D25 -0.78809 -0.00003 0.00000 -0.02605 -0.02604 -0.81413 D26 1.22323 0.00004 0.00000 -0.02941 -0.02940 1.19383 D27 -1.16156 0.00026 0.00000 -0.01766 -0.01781 -1.17936 D28 1.00159 0.00011 0.00000 -0.01872 -0.01877 0.98281 D29 3.01291 0.00019 0.00000 -0.02208 -0.02214 2.99078 D30 -1.29497 0.00060 0.00000 -0.01887 -0.01896 -1.31392 D31 0.86818 0.00045 0.00000 -0.01992 -0.01992 0.84825 D32 2.87950 0.00053 0.00000 -0.02328 -0.02328 2.85622 D33 -0.95419 -0.00020 0.00000 0.00682 0.00676 -0.94743 D34 -2.90656 -0.00011 0.00000 0.00491 0.00488 -2.90168 D35 1.15897 -0.00074 0.00000 0.00449 0.00439 1.16336 D36 -0.79341 -0.00064 0.00000 0.00258 0.00252 -0.79089 D37 -3.06786 -0.00031 0.00000 0.00362 0.00355 -3.06431 D38 1.26295 -0.00021 0.00000 0.00170 0.00167 1.26462 D39 -0.00762 0.00004 0.00000 0.03620 0.03624 0.02862 D40 -2.08233 -0.00039 0.00000 0.02214 0.02214 -2.06019 D41 2.15794 0.00007 0.00000 0.04019 0.04036 2.19830 D42 -2.17654 0.00017 0.00000 0.04211 0.04206 -2.13447 D43 2.03194 -0.00026 0.00000 0.02805 0.02797 2.05991 D44 -0.01098 0.00020 0.00000 0.04610 0.04619 0.03520 D45 2.08294 0.00014 0.00000 0.04269 0.04265 2.12559 D46 0.00823 -0.00029 0.00000 0.02863 0.02856 0.03678 D47 -2.03469 0.00017 0.00000 0.04668 0.04677 -1.98792 D48 -0.56989 -0.00011 0.00000 -0.02934 -0.02921 -0.59910 D49 2.94668 0.00033 0.00000 -0.01840 -0.01818 2.92849 D50 1.14535 -0.00002 0.00000 -0.02949 -0.02951 1.11584 D51 1.19518 -0.00001 0.00000 -0.03609 -0.03619 1.15899 D52 1.52829 0.00015 0.00000 -0.02651 -0.02657 1.50171 D53 -1.23833 0.00059 0.00000 -0.01557 -0.01555 -1.25388 D54 -3.03966 0.00024 0.00000 -0.02666 -0.02687 -3.06653 D55 -2.98983 0.00025 0.00000 -0.03326 -0.03355 -3.02338 D56 -2.72855 -0.00013 0.00000 -0.03876 -0.03897 -2.76752 D57 0.78802 0.00031 0.00000 -0.02782 -0.02795 0.76007 D58 -1.01331 -0.00004 0.00000 -0.03891 -0.03927 -1.05258 D59 -0.96348 -0.00003 0.00000 -0.04551 -0.04595 -1.00943 D60 -1.50269 -0.00022 0.00000 0.00504 0.00486 -1.49784 D61 -0.94724 0.00006 0.00000 -0.00667 -0.00611 -0.95335 D62 -1.51677 -0.00016 0.00000 0.01486 0.01452 -1.50226 D63 -1.90457 -0.00014 0.00000 0.03376 0.03267 -1.87191 D64 0.69740 -0.00012 0.00000 0.00639 0.00604 0.70344 D65 1.25285 0.00015 0.00000 -0.00532 -0.00492 1.24793 D66 0.68331 -0.00007 0.00000 0.01620 0.01570 0.69902 D67 0.29552 -0.00004 0.00000 0.03511 0.03385 0.32937 D68 2.71774 0.00001 0.00000 0.01483 0.01474 2.73248 D69 -3.00999 0.00028 0.00000 0.00312 0.00378 -3.00622 D70 2.70366 0.00006 0.00000 0.02465 0.02440 2.72806 D71 2.31586 0.00009 0.00000 0.04355 0.04255 2.35841 D72 2.53162 0.00042 0.00000 0.01016 0.01015 2.54177 D73 1.11339 0.00004 0.00000 0.01393 0.01383 1.12723 D74 3.04651 0.00012 0.00000 0.00897 0.00879 3.05529 D75 0.42854 0.00023 0.00000 0.01148 0.01157 0.44011 D76 -0.98969 -0.00015 0.00000 0.01525 0.01526 -0.97443 D77 0.94343 -0.00008 0.00000 0.01029 0.01021 0.95363 D78 -1.62754 0.00009 0.00000 -0.00454 -0.00445 -1.63199 D79 -3.04576 -0.00029 0.00000 -0.00078 -0.00077 -3.04653 D80 -1.11265 -0.00022 0.00000 -0.00573 -0.00581 -1.11846 D81 -0.59672 0.00032 0.00000 -0.01386 -0.01398 -0.61070 D82 1.30002 -0.00009 0.00000 -0.01483 -0.01498 1.28504 D83 -1.31102 0.00010 0.00000 -0.00453 -0.00485 -1.31587 D84 -3.05678 0.00037 0.00000 -0.00282 -0.00273 -3.05951 D85 -1.16003 -0.00003 0.00000 -0.00378 -0.00374 -1.16377 D86 2.51211 0.00015 0.00000 0.00651 0.00640 2.51850 D87 2.11812 0.00006 0.00000 -0.00305 -0.00274 2.11537 D88 -2.26832 -0.00035 0.00000 -0.00402 -0.00375 -2.27207 D89 1.40381 -0.00017 0.00000 0.00628 0.00638 1.41020 D90 0.42579 -0.00016 0.00000 0.01020 0.00962 0.43542 D91 1.16044 -0.00006 0.00000 0.00000 0.00007 1.16051 D92 2.40771 -0.00109 0.00000 -0.01395 -0.01367 2.39404 D93 -0.08762 -0.00044 0.00000 -0.01458 -0.01454 -0.10216 D94 1.80284 -0.00044 0.00000 -0.00709 -0.00716 1.79567 D95 -1.87582 -0.00016 0.00000 -0.00339 -0.00340 -1.87921 D96 -0.91105 0.00000 0.00000 0.00530 0.00534 -0.90570 D97 0.97941 0.00000 0.00000 0.01279 0.01272 0.99213 D98 -2.69924 0.00028 0.00000 0.01649 0.01648 -2.68276 D99 -1.90300 -0.00021 0.00000 -0.00239 -0.00234 -1.90534 D100 -0.01254 -0.00021 0.00000 0.00511 0.00504 -0.00751 D101 2.59199 0.00007 0.00000 0.00881 0.00880 2.60079 D102 1.73846 -0.00014 0.00000 -0.00804 -0.00801 1.73044 D103 -2.65427 -0.00014 0.00000 -0.00054 -0.00064 -2.65491 D104 -0.04974 0.00014 0.00000 0.00316 0.00312 -0.04662 D105 -1.91487 0.00039 0.00000 0.00447 0.00453 -1.91034 D106 1.22496 0.00043 0.00000 0.00687 0.00690 1.23186 D107 0.02128 0.00019 0.00000 -0.00186 -0.00179 0.01949 D108 -3.12208 0.00023 0.00000 0.00054 0.00058 -3.12150 D109 2.69661 0.00003 0.00000 0.00244 0.00255 2.69916 D110 -0.44675 0.00006 0.00000 0.00484 0.00492 -0.44183 D111 1.95895 0.00015 0.00000 -0.00258 -0.00262 1.95633 D112 -1.18066 0.00001 0.00000 -0.00865 -0.00867 -1.18933 D113 -0.00010 0.00016 0.00000 -0.00669 -0.00663 -0.00673 D114 -3.13971 0.00002 0.00000 -0.01276 -0.01268 3.13080 D115 -2.64234 -0.00009 0.00000 -0.00993 -0.00991 -2.65225 D116 0.50123 -0.00023 0.00000 -0.01600 -0.01596 0.48528 D117 -1.14795 0.00044 0.00000 -0.00308 -0.00289 -1.15084 D118 0.01351 -0.00006 0.00000 0.00540 0.00537 0.01887 D119 1.99208 0.00055 0.00000 0.00171 0.00188 1.99396 D120 -3.12965 0.00006 0.00000 0.01018 0.01014 -3.11951 D121 -0.02129 -0.00009 0.00000 -0.00230 -0.00233 -0.02362 D122 3.12168 -0.00011 0.00000 -0.00415 -0.00419 3.11749 Item Value Threshold Converged? Maximum Force 0.002776 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.074031 0.001800 NO RMS Displacement 0.012619 0.001200 NO Predicted change in Energy=-3.624239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001882 0.734467 -0.992353 2 6 0 1.424374 -0.465240 -0.416778 3 6 0 0.450443 -1.343036 0.058739 4 6 0 -0.801631 -0.805400 0.659260 5 6 0 -1.249603 0.515421 0.047611 6 6 0 -0.369704 0.987433 -1.054288 7 1 0 1.716542 1.377187 -1.526364 8 1 0 2.478901 -0.771014 -0.472710 9 1 0 0.723682 -2.369499 0.353387 10 1 0 -1.626052 -1.565620 0.580965 11 1 0 -0.617602 -0.661604 1.760822 12 1 0 -1.243947 1.306744 0.849728 13 1 0 -2.313241 0.437557 -0.307987 14 1 0 -0.757031 1.818838 -1.665899 15 6 0 -0.640099 -0.573250 -2.535530 16 6 0 -0.315433 -1.798522 -1.917202 17 6 0 -1.605525 -2.473537 -1.601449 18 8 0 -2.671201 -1.650501 -2.021120 19 6 0 -2.118287 -0.499052 -2.609572 20 8 0 -2.909693 0.312722 -3.053213 21 8 0 -1.918875 -3.534764 -1.086418 22 1 0 -0.020653 -0.034676 -3.257098 23 1 0 0.580836 -2.393745 -2.107821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396095 0.000000 3 C 2.392675 1.394698 0.000000 4 C 2.889927 2.495730 1.489083 0.000000 5 C 2.489717 2.885742 2.518758 1.522945 0.000000 6 C 1.396093 2.394868 2.709715 2.517352 1.487010 7 H 1.099544 2.170502 3.393401 3.985203 3.466707 8 H 2.172116 1.099388 2.173542 3.470509 3.978365 9 H 3.394556 2.170328 1.102317 2.206024 3.508577 10 H 3.830374 3.392849 2.152695 1.124159 2.181034 11 H 3.485930 2.991682 2.121828 1.126047 2.172534 12 H 2.960492 3.444402 3.243140 2.166351 1.126773 13 H 3.398022 3.846641 3.308013 2.182997 1.124206 14 H 2.173315 3.396445 3.798659 3.506420 2.208538 15 C 2.605306 2.960208 2.917548 3.207284 2.868679 16 C 3.001116 2.656284 2.167574 2.803719 3.176082 17 C 4.178619 3.823218 2.874241 2.922282 3.432193 18 O 4.498663 4.555490 3.763643 3.375489 3.315389 19 C 3.724570 4.166526 3.798759 3.537329 2.973952 20 O 4.441333 5.132266 4.869938 4.413228 3.523080 21 O 5.173587 4.587779 3.424723 3.427106 4.258867 22 H 2.601198 3.215728 3.595624 4.067162 3.568476 23 H 3.347724 2.700058 2.411426 3.477182 4.057048 6 7 8 9 10 6 C 0.000000 7 H 2.174209 0.000000 8 H 3.397781 2.511204 0.000000 9 H 3.800794 4.307771 2.513639 0.000000 10 H 3.281850 4.926854 4.311875 2.493845 0.000000 11 H 3.271944 4.517797 3.819550 2.587821 1.796185 12 H 2.119325 3.796745 4.463801 4.199129 2.910105 13 H 2.153292 4.313525 4.944937 4.188064 2.296777 14 H 1.102417 2.516563 4.313037 4.879773 4.154293 15 C 2.168623 3.221239 3.744663 3.665003 3.416056 16 C 2.917039 3.790358 3.309174 2.561513 2.830690 17 C 3.715502 5.086241 4.566746 3.042599 2.363824 18 O 3.631852 5.353874 5.449277 4.204815 2.805421 19 C 2.772381 4.404490 5.076838 4.511595 3.399910 20 O 3.301891 4.986623 6.072102 5.656911 4.287557 21 O 4.780297 6.126751 5.230237 3.227071 2.596814 22 H 2.453348 2.829602 3.813500 4.363603 4.433037 23 H 3.666855 3.980936 2.984877 2.465469 3.575712 11 12 13 14 15 11 H 0.000000 12 H 2.257609 0.000000 13 H 2.891941 1.799773 0.000000 14 H 4.232547 2.612989 2.484683 0.000000 15 C 4.297319 3.919054 2.963626 2.547943 0.000000 16 C 3.861574 4.261540 3.403067 3.652869 1.410330 17 C 3.945118 4.519904 3.263185 4.375909 2.327154 18 O 4.415685 4.361665 2.724508 3.978258 2.355941 19 C 4.623724 3.999016 2.492496 2.848886 1.481900 20 O 5.420141 4.358410 2.812046 2.971024 2.490782 21 O 4.249133 5.257794 4.067041 5.508787 3.536349 22 H 5.092043 4.490198 3.765132 2.551407 1.092902 23 H 4.404879 5.076471 4.430729 4.441963 2.233343 16 17 18 19 20 16 C 0.000000 17 C 1.489860 0.000000 18 O 2.362699 1.410382 0.000000 19 C 2.327720 2.275485 1.406351 0.000000 20 O 3.532429 3.401722 2.230771 1.217422 0.000000 21 O 2.505148 1.220511 2.233856 3.402251 4.433188 22 H 2.234585 3.346795 3.341247 2.243881 2.916986 23 H 1.092668 2.245652 3.337015 3.335698 4.516915 21 22 23 21 O 0.000000 22 H 4.534944 0.000000 23 H 2.931509 2.692180 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 -2.258047 -0.820275 -0.608718 2 6 0 -2.337796 0.569426 -0.715744 3 6 0 -1.441613 1.336777 0.028038 4 6 0 -1.004559 0.869343 1.372604 5 6 0 -0.940428 -0.647186 1.496659 6 6 0 -1.289540 -1.360397 0.239420 7 1 0 -2.826470 -1.464495 -1.294919 8 1 0 -2.984754 1.035403 -1.472687 9 1 0 -1.347731 2.418951 -0.159548 10 1 0 -0.008402 1.319873 1.634188 11 1 0 -1.734585 1.273719 2.128596 12 1 0 -1.670732 -0.977301 2.288681 13 1 0 0.076297 -0.964564 1.856352 14 1 0 -1.060207 -2.438298 0.210110 15 6 0 0.300708 -0.719797 -1.088612 16 6 0 0.286311 0.690300 -1.109821 17 6 0 1.412922 1.142752 -0.246272 18 8 0 2.072427 0.012860 0.280580 19 6 0 1.433758 -1.132558 -0.227302 20 8 0 1.899996 -2.204823 0.111794 21 8 0 1.864647 2.228122 0.081701 22 1 0 -0.060161 -1.377205 -1.883611 23 1 0 -0.050114 1.314338 -1.941276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208361 0.8831503 0.6772841 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8098549323 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.498880270264E-01 A.U. after 14 cycles Convg = 0.8507D-08 -V/T = 0.9997 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 0.000691479 -0.000102607 0.000015873 2 6 0.000109336 0.000945676 0.000663623 3 6 -0.001125837 -0.001066709 -0.000581404 4 6 -0.000854435 0.000060155 0.000369995 5 6 -0.001529246 -0.001072799 0.001529209 6 6 0.002913591 0.000267783 -0.002482777 7 1 -0.000001371 0.000138379 0.000129188 8 1 -0.000157915 -0.000149998 -0.000537706 9 1 -0.000170512 0.000031398 0.000041283 10 1 -0.000225063 0.000193637 0.000535901 11 1 0.000437961 0.000430553 -0.000144361 12 1 0.000118814 0.000385465 -0.000651561 13 1 0.000342901 -0.000744794 -0.000608599 14 1 -0.000165030 0.000332772 0.000513178 15 6 0.002876030 0.000866763 0.001020858 16 6 0.001296032 -0.001412817 -0.000038847 17 6 0.000572084 -0.000683843 0.000265263 18 8 -0.000548915 -0.002774957 0.001193827 19 6 0.000925012 -0.001229368 0.001059672 20 8 -0.005955815 0.005428923 -0.002831273 21 8 0.000029321 -0.000046364 -0.000169070 22 1 0.000085529 0.000096534 0.000431442 23 1 0.000336047 0.000106219 0.000276283 ------------------------------------------------------------------- Cartesian Forces: Max 0.005955815 RMS 0.001373304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006485791 RMS 0.000681740 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 27 28 29 Eigenvalues --- -0.06185 -0.00369 0.00521 0.00605 0.00774 Eigenvalues --- 0.00802 0.00921 0.00931 0.01034 0.01180 Eigenvalues --- 0.01318 0.01532 0.01696 0.01727 0.01899 Eigenvalues --- 0.02262 0.02299 0.02375 0.02496 0.02650 Eigenvalues --- 0.02826 0.03018 0.03240 0.03314 0.03469 Eigenvalues --- 0.03680 0.03992 0.04456 0.05165 0.05223 Eigenvalues --- 0.05714 0.06219 0.07570 0.08160 0.08975 Eigenvalues --- 0.09340 0.10744 0.12046 0.13035 0.16483 Eigenvalues --- 0.17864 0.18008 0.21004 0.21734 0.24948 Eigenvalues --- 0.27375 0.28402 0.29757 0.31108 0.32313 Eigenvalues --- 0.33897 0.34496 0.35018 0.35200 0.35799 Eigenvalues --- 0.36844 0.41445 0.57399 0.63712 0.66972 Eigenvalues --- 0.77192 0.88313 1.212591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D109 D102 D110 1 0.45565 0.37586 0.19288 -0.19033 0.18862 D103 A48 D98 D95 D101 1 -0.18507 -0.17828 0.16081 0.15820 0.15239 RFO step: Lambda0=7.831232714D-06 Lambda=-3.70974174D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.01812578 RMS(Int)= 0.00030306 Iteration 2 RMS(Cart)= 0.00031533 RMS(Int)= 0.00013432 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63824 -0.00011 0.00000 0.00014 0.00012 2.63836 R2 2.63823 0.00012 0.00000 -0.00357 -0.00361 2.63462 R3 2.07784 0.00002 0.00000 -0.00042 -0.00042 2.07741 R4 2.63560 0.00088 0.00000 -0.00027 -0.00025 2.63534 R5 2.07754 -0.00008 0.00000 0.00037 0.00037 2.07791 R6 2.81396 0.00055 0.00000 0.00104 0.00129 2.81525 R7 2.08308 -0.00006 0.00000 0.00031 0.00031 2.08339 R8 4.09612 -0.00067 0.00000 0.00770 0.00775 4.10388 R9 4.55693 0.00012 0.00000 0.01885 0.01904 4.57597 R10 2.87795 -0.00017 0.00000 -0.00053 -0.00055 2.87740 R11 2.12435 0.00000 0.00000 0.00009 0.00009 2.12444 R12 2.12792 -0.00001 0.00000 0.00001 0.00001 2.12793 R13 2.81004 0.00163 0.00000 0.00848 0.00831 2.81835 R14 2.12929 -0.00019 0.00000 -0.00111 -0.00111 2.12818 R15 2.12444 0.00056 0.00000 0.00185 0.00206 2.12650 R16 2.08327 0.00002 0.00000 -0.00123 -0.00123 2.08204 R17 4.09810 -0.00030 0.00000 -0.00198 -0.00223 4.09588 R18 4.63616 -0.00076 0.00000 -0.01551 -0.01559 4.62057 R19 5.60044 0.00057 0.00000 0.06927 0.06926 5.66970 R20 5.14857 0.00059 0.00000 0.12881 0.12875 5.27733 R21 4.71014 -0.00095 0.00000 0.08338 0.08340 4.79354 R22 5.31400 0.00168 0.00000 0.05580 0.05613 5.37013 R23 2.66514 0.00137 0.00000 0.00038 0.00046 2.66560 R24 2.80038 0.00370 0.00000 0.01434 0.01427 2.81465 R25 2.06529 0.00029 0.00000 -0.00049 -0.00046 2.06483 R26 2.81543 0.00015 0.00000 -0.00881 -0.00896 2.80646 R27 2.06484 -0.00001 0.00000 -0.00018 -0.00023 2.06462 R28 2.66524 0.00076 0.00000 -0.00486 -0.00498 2.66026 R29 2.30643 -0.00004 0.00000 0.00015 0.00015 2.30659 R30 2.65762 0.00204 0.00000 0.00109 0.00094 2.65856 R31 2.30059 0.00649 0.00000 0.00812 0.00793 2.30852 A1 2.06157 -0.00041 0.00000 -0.00634 -0.00644 2.05513 A2 2.10115 0.00026 0.00000 0.00236 0.00242 2.10357 A3 2.10725 0.00015 0.00000 0.00419 0.00424 2.11149 A4 2.06018 0.00055 0.00000 0.00646 0.00641 2.06659 A5 2.10402 -0.00033 0.00000 -0.00420 -0.00418 2.09984 A6 2.10844 -0.00024 0.00000 -0.00264 -0.00261 2.10583 A7 2.09142 -0.00020 0.00000 0.00439 0.00439 2.09581 A8 2.09915 0.00006 0.00000 -0.00470 -0.00471 2.09444 A9 1.63904 -0.00002 0.00000 -0.00391 -0.00400 1.63503 A10 1.50089 -0.00006 0.00000 -0.00866 -0.00866 1.49223 A11 2.02287 0.00008 0.00000 0.00086 0.00087 2.02374 A12 1.71773 0.00031 0.00000 0.00560 0.00564 1.72336 A13 2.17137 0.00033 0.00000 0.00469 0.00467 2.17604 A14 1.70679 -0.00014 0.00000 -0.00300 -0.00296 1.70383 A15 1.39084 -0.00008 0.00000 0.00100 0.00102 1.39186 A16 1.98067 -0.00013 0.00000 -0.00840 -0.00875 1.97193 A17 1.92239 0.00034 0.00000 0.00904 0.00913 1.93152 A18 1.87885 -0.00009 0.00000 -0.00029 -0.00017 1.87868 A19 1.92071 -0.00003 0.00000 -0.00086 -0.00081 1.91990 A20 1.90732 -0.00009 0.00000 0.00405 0.00424 1.91157 A21 1.84871 0.00000 0.00000 -0.00322 -0.00329 1.84542 A22 1.98106 0.00014 0.00000 0.00609 0.00596 1.98702 A23 1.89833 0.00006 0.00000 0.00371 0.00398 1.90231 A24 1.92332 -0.00026 0.00000 -0.01682 -0.01693 1.90639 A25 1.87718 -0.00039 0.00000 -0.02597 -0.02618 1.85100 A26 1.92563 0.00040 0.00000 0.01617 0.01639 1.94202 A27 1.85309 0.00002 0.00000 0.01732 0.01744 1.87053 A28 2.08397 0.00005 0.00000 -0.00633 -0.00629 2.07768 A29 2.10185 0.00019 0.00000 0.01540 0.01541 2.11726 A30 1.59320 0.00026 0.00000 0.00173 0.00171 1.59491 A31 1.39445 0.00025 0.00000 0.00441 0.00440 1.39885 A32 2.02929 -0.00027 0.00000 -0.01023 -0.01027 2.01902 A33 1.77616 -0.00047 0.00000 0.00379 0.00378 1.77994 A34 2.23608 -0.00032 0.00000 0.00528 0.00528 2.24137 A35 1.69108 0.00029 0.00000 -0.00127 -0.00125 1.68983 A36 1.43644 0.00021 0.00000 0.00060 0.00062 1.43707 A37 1.29452 -0.00034 0.00000 -0.02486 -0.02498 1.26954 A38 1.95657 -0.00026 0.00000 -0.03965 -0.03950 1.91708 A39 1.81740 0.00037 0.00000 -0.02885 -0.02897 1.78842 A40 2.10895 0.00145 0.00000 -0.01960 -0.02011 2.08883 A41 0.85020 0.00045 0.00000 -0.01744 -0.01721 0.83299 A42 0.89032 0.00195 0.00000 -0.00386 -0.00388 0.88644 A43 0.82883 0.00131 0.00000 -0.01385 -0.01381 0.81502 A44 0.81144 0.00050 0.00000 -0.00395 -0.00397 0.80748 A45 1.87242 0.00024 0.00000 0.01150 0.01138 1.88380 A46 1.69357 0.00001 0.00000 0.00697 0.00684 1.70041 A47 1.66770 0.00011 0.00000 0.01636 0.01623 1.68392 A48 2.27596 0.00007 0.00000 -0.01080 -0.01071 2.26525 A49 1.87029 -0.00005 0.00000 0.00251 0.00243 1.87272 A50 2.19829 -0.00005 0.00000 -0.00719 -0.00717 2.19112 A51 2.10332 0.00018 0.00000 -0.00006 0.00000 2.10332 A52 1.87386 -0.00029 0.00000 -0.01047 -0.01066 1.86320 A53 1.78029 -0.00042 0.00000 -0.00508 -0.00506 1.77523 A54 1.86210 0.00032 0.00000 0.00166 0.00167 1.86377 A55 2.19642 -0.00007 0.00000 0.00491 0.00500 2.20143 A56 2.09490 -0.00013 0.00000 -0.00235 -0.00245 2.09245 A57 1.90374 0.00042 0.00000 -0.00101 -0.00108 1.90265 A58 2.35419 -0.00023 0.00000 0.00049 0.00053 2.35472 A59 2.02525 -0.00019 0.00000 0.00051 0.00055 2.02580 A60 1.73236 0.00025 0.00000 0.01085 0.01061 1.74297 A61 1.88097 0.00060 0.00000 0.01033 0.01045 1.89143 A62 1.90738 -0.00129 0.00000 -0.01349 -0.01347 1.89391 A63 2.34624 0.00121 0.00000 0.01503 0.01515 2.36139 A64 2.02956 0.00008 0.00000 -0.00155 -0.00168 2.02788 D1 0.00369 0.00007 0.00000 0.00860 0.00856 0.01225 D2 2.99094 -0.00008 0.00000 0.00566 0.00565 2.99658 D3 -2.96525 0.00000 0.00000 0.00680 0.00675 -2.95850 D4 0.02200 -0.00015 0.00000 0.00386 0.00383 0.02583 D5 0.60817 -0.00016 0.00000 0.00353 0.00348 0.61165 D6 -2.93571 -0.00029 0.00000 -0.00213 -0.00220 -2.93791 D7 -1.21196 0.00022 0.00000 -0.00083 -0.00084 -1.21280 D8 -1.63048 0.00006 0.00000 -0.00381 -0.00383 -1.63430 D9 -2.70671 -0.00008 0.00000 0.00514 0.00511 -2.70160 D10 0.03260 -0.00022 0.00000 -0.00052 -0.00058 0.03203 D11 1.75635 0.00030 0.00000 0.00079 0.00079 1.75714 D12 1.33784 0.00014 0.00000 -0.00220 -0.00220 1.33563 D13 -0.59921 -0.00015 0.00000 -0.00257 -0.00254 -0.60175 D14 2.95081 -0.00001 0.00000 -0.00431 -0.00427 2.94654 D15 1.18147 0.00016 0.00000 0.00246 0.00248 1.18395 D16 1.63127 0.00014 0.00000 -0.00116 -0.00118 1.63010 D17 2.69714 0.00001 0.00000 0.00052 0.00052 2.69766 D18 -0.03603 0.00015 0.00000 -0.00122 -0.00121 -0.03724 D19 -1.80537 0.00031 0.00000 0.00555 0.00554 -1.79983 D20 -1.35557 0.00029 0.00000 0.00193 0.00189 -1.35368 D21 0.55650 -0.00001 0.00000 -0.02474 -0.02460 0.53190 D22 2.71868 0.00011 0.00000 -0.02507 -0.02510 2.69358 D23 -1.55654 0.00024 0.00000 -0.02433 -0.02431 -1.58085 D24 -2.97631 -0.00014 0.00000 -0.02439 -0.02425 -3.00056 D25 -0.81413 -0.00002 0.00000 -0.02471 -0.02475 -0.83888 D26 1.19383 0.00011 0.00000 -0.02397 -0.02396 1.16988 D27 -1.17936 -0.00012 0.00000 -0.02460 -0.02440 -1.20376 D28 0.98281 0.00001 0.00000 -0.02493 -0.02489 0.95792 D29 2.99078 0.00013 0.00000 -0.02419 -0.02410 2.96667 D30 -1.31392 -0.00001 0.00000 -0.01984 -0.01967 -1.33360 D31 0.84825 0.00012 0.00000 -0.02017 -0.02017 0.82808 D32 2.85622 0.00024 0.00000 -0.01943 -0.01938 2.83684 D33 -0.94743 -0.00012 0.00000 -0.01867 -0.01862 -0.96605 D34 -2.90168 -0.00019 0.00000 -0.01464 -0.01464 -2.91632 D35 1.16336 -0.00027 0.00000 -0.01407 -0.01403 1.14932 D36 -0.79089 -0.00035 0.00000 -0.01004 -0.01006 -0.80095 D37 -3.06431 -0.00015 0.00000 -0.01259 -0.01254 -3.07685 D38 1.26462 -0.00022 0.00000 -0.00856 -0.00856 1.25606 D39 0.02862 -0.00022 0.00000 0.03632 0.03620 0.06482 D40 -2.06019 0.00014 0.00000 0.06268 0.06272 -1.99747 D41 2.19830 0.00022 0.00000 0.04909 0.04899 2.24728 D42 -2.13447 -0.00054 0.00000 0.03126 0.03123 -2.10324 D43 2.05991 -0.00019 0.00000 0.05761 0.05775 2.11766 D44 0.03520 -0.00011 0.00000 0.04403 0.04402 0.07923 D45 2.12559 -0.00047 0.00000 0.03330 0.03322 2.15881 D46 0.03678 -0.00012 0.00000 0.05965 0.05974 0.09652 D47 -1.98792 -0.00004 0.00000 0.04607 0.04601 -1.94191 D48 -0.59910 0.00005 0.00000 -0.03023 -0.03029 -0.62939 D49 2.92849 0.00008 0.00000 -0.03055 -0.03068 2.89781 D50 1.11584 0.00009 0.00000 -0.02776 -0.02786 1.08798 D51 1.15899 0.00022 0.00000 -0.02570 -0.02577 1.13322 D52 1.50171 -0.00005 0.00000 -0.03969 -0.03958 1.46214 D53 -1.25388 -0.00002 0.00000 -0.04002 -0.03997 -1.29385 D54 -3.06653 -0.00001 0.00000 -0.03722 -0.03715 -3.10368 D55 -3.02338 0.00012 0.00000 -0.03517 -0.03505 -3.05844 D56 -2.76752 -0.00003 0.00000 -0.02514 -0.02520 -2.79272 D57 0.76007 0.00000 0.00000 -0.02547 -0.02559 0.73447 D58 -1.05258 0.00001 0.00000 -0.02267 -0.02278 -1.07536 D59 -1.00943 0.00014 0.00000 -0.02062 -0.02068 -1.03011 D60 -1.49784 -0.00028 0.00000 -0.00199 -0.00164 -1.49947 D61 -0.95335 0.00034 0.00000 -0.01321 -0.01246 -0.96581 D62 -1.50226 -0.00028 0.00000 0.00458 0.00473 -1.49753 D63 -1.87191 -0.00116 0.00000 0.02150 0.02150 -1.85041 D64 0.70344 0.00001 0.00000 0.00537 0.00549 0.70893 D65 1.24793 0.00063 0.00000 -0.00585 -0.00533 1.24259 D66 0.69902 0.00000 0.00000 0.01194 0.01185 0.71087 D67 0.32937 -0.00087 0.00000 0.02886 0.02862 0.35799 D68 2.73248 -0.00023 0.00000 -0.00746 -0.00725 2.72523 D69 -3.00622 0.00039 0.00000 -0.01869 -0.01807 -3.02429 D70 2.72806 -0.00024 0.00000 -0.00090 -0.00089 2.72717 D71 2.35841 -0.00111 0.00000 0.01602 0.01589 2.37430 D72 2.54177 -0.00017 0.00000 -0.00592 -0.00602 2.53575 D73 1.12723 -0.00031 0.00000 -0.01627 -0.01630 1.11093 D74 3.05529 -0.00030 0.00000 -0.00808 -0.00812 3.04718 D75 0.44011 -0.00022 0.00000 -0.00038 -0.00053 0.43959 D76 -0.97443 -0.00036 0.00000 -0.01073 -0.01081 -0.98524 D77 0.95363 -0.00035 0.00000 -0.00255 -0.00263 0.95101 D78 -1.63199 0.00009 0.00000 0.00981 0.00972 -1.62227 D79 -3.04653 -0.00005 0.00000 -0.00054 -0.00057 -3.04710 D80 -1.11846 -0.00004 0.00000 0.00764 0.00762 -1.11085 D81 -0.61070 -0.00003 0.00000 -0.00531 -0.00527 -0.61597 D82 1.28504 0.00009 0.00000 -0.00425 -0.00428 1.28076 D83 -1.31587 -0.00010 0.00000 -0.00167 -0.00162 -1.31749 D84 -3.05951 0.00057 0.00000 0.00538 0.00515 -3.05436 D85 -1.16377 0.00070 0.00000 0.00644 0.00614 -1.15762 D86 2.51850 0.00050 0.00000 0.00902 0.00881 2.52731 D87 2.11537 0.00006 0.00000 0.01454 0.01453 2.12990 D88 -2.27207 0.00018 0.00000 0.01560 0.01553 -2.25654 D89 1.41020 -0.00001 0.00000 0.01818 0.01819 1.42839 D90 0.43542 -0.00097 0.00000 0.00510 0.00499 0.44041 D91 1.16051 -0.00050 0.00000 -0.00400 -0.00391 1.15659 D92 2.39404 0.00131 0.00000 0.01027 0.01055 2.40459 D93 -0.10216 0.00062 0.00000 0.02449 0.02450 -0.07765 D94 1.79567 0.00016 0.00000 0.01504 0.01504 1.81071 D95 -1.87921 0.00036 0.00000 0.02202 0.02206 -1.85716 D96 -0.90570 0.00009 0.00000 0.02504 0.02503 -0.88068 D97 0.99213 -0.00036 0.00000 0.01559 0.01556 1.00769 D98 -2.68276 -0.00016 0.00000 0.02256 0.02258 -2.66018 D99 -1.90534 0.00053 0.00000 0.01122 0.01134 -1.89400 D100 -0.00751 0.00007 0.00000 0.00177 0.00188 -0.00563 D101 2.60079 0.00028 0.00000 0.00875 0.00889 2.60969 D102 1.73044 0.00033 0.00000 0.02046 0.02042 1.75087 D103 -2.65491 -0.00013 0.00000 0.01101 0.01096 -2.64395 D104 -0.04662 0.00008 0.00000 0.01799 0.01798 -0.02864 D105 -1.91034 -0.00038 0.00000 -0.01693 -0.01693 -1.92727 D106 1.23186 -0.00065 0.00000 -0.01212 -0.01217 1.21969 D107 0.01949 -0.00013 0.00000 -0.00132 -0.00144 0.01805 D108 -3.12150 -0.00040 0.00000 0.00349 0.00332 -3.11817 D109 2.69916 -0.00001 0.00000 -0.01244 -0.01246 2.68670 D110 -0.44183 -0.00029 0.00000 -0.00763 -0.00770 -0.44953 D111 1.95633 -0.00039 0.00000 -0.01487 -0.01509 1.94125 D112 -1.18933 -0.00022 0.00000 -0.01676 -0.01687 -1.20620 D113 -0.00673 -0.00002 0.00000 -0.00182 -0.00186 -0.00859 D114 3.13080 0.00016 0.00000 -0.00371 -0.00365 3.12715 D115 -2.65225 -0.00022 0.00000 -0.01087 -0.01098 -2.66324 D116 0.48528 -0.00004 0.00000 -0.01276 -0.01277 0.47251 D117 -1.15084 0.00053 0.00000 0.00862 0.00873 -1.14210 D118 0.01887 -0.00004 0.00000 0.00121 0.00119 0.02007 D119 1.99396 0.00040 0.00000 0.01011 0.01014 2.00410 D120 -3.11951 -0.00018 0.00000 0.00270 0.00260 -3.11692 D121 -0.02362 0.00011 0.00000 0.00009 0.00017 -0.02345 D122 3.11749 0.00033 0.00000 -0.00373 -0.00355 3.11393 Item Value Threshold Converged? Maximum Force 0.006486 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.131396 0.001800 NO RMS Displacement 0.018143 0.001200 NO Predicted change in Energy=-3.957228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006531 0.735620 -0.997127 2 6 0 1.414935 -0.463969 -0.411079 3 6 0 0.436674 -1.338143 0.061821 4 6 0 -0.820290 -0.801854 0.654976 5 6 0 -1.238328 0.533654 0.054862 6 6 0 -0.361985 0.994238 -1.060568 7 1 0 1.727557 1.369092 -1.533168 8 1 0 2.468533 -0.774867 -0.459582 9 1 0 0.710882 -2.363913 0.358587 10 1 0 -1.655982 -1.547063 0.554386 11 1 0 -0.650804 -0.680626 1.761579 12 1 0 -1.174416 1.328787 0.849827 13 1 0 -2.314231 0.473706 -0.269376 14 1 0 -0.760955 1.819694 -1.671579 15 6 0 -0.643325 -0.573437 -2.530622 16 6 0 -0.307665 -1.802277 -1.924814 17 6 0 -1.586360 -2.490874 -1.614426 18 8 0 -2.657925 -1.673643 -2.021408 19 6 0 -2.129547 -0.506106 -2.601833 20 8 0 -2.942617 0.296116 -3.035083 21 8 0 -1.888874 -3.561487 -1.112312 22 1 0 -0.028219 -0.033025 -3.254160 23 1 0 0.594492 -2.388716 -2.114194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396158 0.000000 3 C 2.397206 1.394564 0.000000 4 C 2.903540 2.499374 1.489764 0.000000 5 C 2.487341 2.872658 2.511833 1.522654 0.000000 6 C 1.394183 2.388651 2.708804 2.525685 1.491409 7 H 1.099321 2.171849 3.396982 3.999063 3.466450 8 H 2.169787 1.099581 2.172002 3.472654 3.964556 9 H 3.395949 2.167456 1.102481 2.207342 3.505362 10 H 3.834946 3.396432 2.159972 1.124205 2.180217 11 H 3.516101 3.005771 2.122290 1.126051 2.175441 12 H 2.918838 3.392432 3.213888 2.168641 1.126184 13 H 3.409645 3.847856 3.310584 2.171023 1.125296 14 H 2.180393 3.396833 3.796172 3.505552 2.205081 15 C 2.605238 2.956499 2.910659 3.198676 2.874789 16 C 3.004768 2.655149 2.171677 2.814062 3.200285 17 C 4.185022 3.816303 2.869018 2.930843 3.472092 18 O 4.503547 4.543640 3.745524 3.361540 3.346388 19 C 3.735231 4.167077 3.791151 3.522559 2.988880 20 O 4.465670 5.143092 4.866336 4.396174 3.536777 21 O 5.182833 4.582740 3.424912 3.446846 4.307631 22 H 2.599178 3.217378 3.593771 4.061997 3.568630 23 H 3.343515 2.697848 2.421499 3.491138 4.074836 6 7 8 9 10 6 C 0.000000 7 H 2.174869 0.000000 8 H 3.391571 2.509620 0.000000 9 H 3.800293 4.306703 2.506752 0.000000 10 H 3.277304 4.930536 4.316949 2.511499 0.000000 11 H 3.294405 4.551187 3.830497 2.579929 1.793993 12 H 2.102754 3.755228 4.405791 4.175128 2.930820 13 H 2.169839 4.328387 4.946710 4.194964 2.279338 14 H 1.101766 2.532764 4.316281 4.877545 4.134132 15 C 2.167444 3.223261 3.743453 3.658853 3.389793 16 C 2.927519 3.788547 3.302991 2.562575 2.833642 17 C 3.735219 5.088024 4.551978 3.030878 2.366299 18 O 3.648580 5.359950 5.433937 4.182070 2.766700 19 C 2.784026 4.419916 5.079745 4.503728 3.357019 20 O 3.323514 5.021709 6.087755 5.651619 4.235213 21 O 4.805070 6.129135 5.213281 3.218144 2.624885 22 H 2.445101 2.830282 3.820179 4.362482 4.409870 23 H 3.670062 3.967688 2.975614 2.475643 3.590868 11 12 13 14 15 11 H 0.000000 12 H 2.267862 0.000000 13 H 2.867795 1.811893 0.000000 14 H 4.248565 2.601812 2.488076 0.000000 15 C 4.293546 3.915092 3.000278 2.545362 0.000000 16 C 3.868506 4.272406 3.456425 3.658999 1.410574 17 C 3.943308 4.564214 3.335819 4.389255 2.324929 18 O 4.396090 4.411278 2.792642 3.990523 2.351247 19 C 4.610477 4.024060 2.536630 2.854428 1.489449 20 O 5.405034 4.391523 2.841750 2.989997 2.509451 21 O 4.253401 5.317445 4.144183 5.526490 3.534323 22 H 5.095551 4.473367 3.793621 2.544413 1.092661 23 H 4.414743 5.072897 4.478558 4.443407 2.236256 16 17 18 19 20 16 C 0.000000 17 C 1.485116 0.000000 18 O 2.355759 1.407747 0.000000 19 C 2.336165 2.282395 1.406847 0.000000 20 O 3.546677 3.409547 2.233502 1.221617 0.000000 21 O 2.501040 1.220592 2.232006 3.407631 4.437175 22 H 2.230583 3.340292 3.335664 2.250536 2.941096 23 H 1.092549 2.239715 3.331389 3.346999 4.535140 21 22 23 21 O 0.000000 22 H 4.527648 0.000000 23 H 2.923400 2.690088 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 2.271255 0.779299 -0.638813 2 6 0 2.323062 -0.614339 -0.704750 3 6 0 1.416039 -1.348810 0.058580 4 6 0 0.985667 -0.847445 1.393799 5 6 0 0.980640 0.672479 1.484808 6 6 0 1.319953 1.354455 0.202593 7 1 0 2.845759 1.393535 -1.346744 8 1 0 2.959174 -1.111337 -1.451365 9 1 0 1.306309 -2.433103 -0.107946 10 1 0 -0.028444 -1.252060 1.661573 11 1 0 1.694567 -1.268054 2.160963 12 1 0 1.762636 0.997823 2.227049 13 1 0 -0.015447 1.016831 1.879172 14 1 0 1.096153 2.432464 0.161369 15 6 0 -0.293225 0.706980 -1.092107 16 6 0 -0.300208 -0.703516 -1.105153 17 6 0 -1.429154 -1.134841 -0.242014 18 8 0 -2.069135 0.005284 0.279801 19 6 0 -1.422914 1.147497 -0.227117 20 8 0 -1.886270 2.225110 0.114059 21 8 0 -1.898177 -2.211979 0.089098 22 1 0 0.070256 1.347837 -1.899009 23 1 0 0.030987 -1.341811 -1.927682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2183227 0.8798310 0.6753317 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4452703141 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.497361405394E-01 A.U. after 19 cycles Convg = 0.5962D-08 -V/T = 0.9997 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 0.000821888 -0.000395508 0.000248769 2 6 0.001177619 0.000133782 0.000849339 3 6 -0.000811691 -0.001609808 -0.000067088 4 6 0.001147077 0.000714869 -0.000546497 5 6 -0.000556523 -0.000634633 0.000215810 6 6 -0.002464770 -0.001699815 -0.000897708 7 1 0.000011383 0.000116187 0.000136653 8 1 -0.000092390 -0.000317225 -0.000495653 9 1 -0.000421342 -0.000026979 0.000104274 10 1 0.000431026 -0.000192641 0.000057857 11 1 0.000419663 0.000755259 -0.000231903 12 1 -0.001728869 0.000015496 0.000547962 13 1 0.001898875 0.001176048 -0.001383682 14 1 0.000814532 0.000683111 0.000037545 15 6 -0.001466345 0.002306403 -0.001185266 16 6 0.002491014 0.001409694 -0.000293889 17 6 -0.000285466 -0.001477813 0.000869256 18 8 -0.005270831 -0.001143096 0.000407200 19 6 0.001257531 0.000806299 -0.000039822 20 8 0.002347576 -0.001397614 0.001190621 21 8 -0.000246222 -0.000365912 0.000099962 22 1 -0.000193935 0.000487351 0.000161979 23 1 0.000720201 0.000656546 0.000214281 ------------------------------------------------------------------- Cartesian Forces: Max 0.005270831 RMS 0.001166575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003319752 RMS 0.000491557 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 28 29 30 Eigenvalues --- -0.06183 -0.00430 0.00523 0.00636 0.00786 Eigenvalues --- 0.00808 0.00923 0.00936 0.01032 0.01183 Eigenvalues --- 0.01327 0.01535 0.01696 0.01757 0.01921 Eigenvalues --- 0.02288 0.02317 0.02438 0.02521 0.02655 Eigenvalues --- 0.02821 0.03015 0.03235 0.03310 0.03468 Eigenvalues --- 0.03670 0.03980 0.04485 0.05180 0.05239 Eigenvalues --- 0.05723 0.06207 0.07558 0.08133 0.09006 Eigenvalues --- 0.09348 0.10741 0.12042 0.13059 0.16589 Eigenvalues --- 0.17973 0.18045 0.20888 0.21627 0.24950 Eigenvalues --- 0.27372 0.28415 0.29765 0.31115 0.32313 Eigenvalues --- 0.33886 0.34495 0.35017 0.35200 0.35800 Eigenvalues --- 0.36835 0.41431 0.57400 0.63654 0.66946 Eigenvalues --- 0.77155 0.88343 1.212621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D109 D102 D110 1 0.45577 0.37622 0.19265 -0.18981 0.18859 D103 A48 D98 D95 D101 1 -0.18375 -0.17885 0.16244 0.15942 0.15315 RFO step: Lambda0=9.011995500D-08 Lambda=-4.29992915D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.01199998 RMS(Int)= 0.00025369 Iteration 2 RMS(Cart)= 0.00019898 RMS(Int)= 0.00015727 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63836 0.00026 0.00000 0.00003 0.00006 2.63842 R2 2.63462 0.00139 0.00000 -0.00203 -0.00202 2.63261 R3 2.07741 0.00001 0.00000 -0.00002 -0.00002 2.07739 R4 2.63534 0.00027 0.00000 -0.00029 -0.00027 2.63507 R5 2.07791 0.00002 0.00000 0.00010 0.00010 2.07800 R6 2.81525 -0.00055 0.00000 0.00182 0.00182 2.81706 R7 2.08339 -0.00005 0.00000 0.00005 0.00005 2.08344 R8 4.10388 -0.00006 0.00000 -0.00534 -0.00549 4.09838 R9 4.57597 -0.00032 0.00000 0.00544 0.00542 4.58139 R10 2.87740 -0.00012 0.00000 -0.00089 -0.00078 2.87662 R11 2.12444 -0.00020 0.00000 -0.00032 -0.00032 2.12411 R12 2.12793 -0.00008 0.00000 0.00018 0.00018 2.12811 R13 2.81835 -0.00018 0.00000 -0.00060 -0.00058 2.81778 R14 2.12818 0.00030 0.00000 -0.00104 -0.00104 2.12714 R15 2.12650 -0.00114 0.00000 0.00325 0.00349 2.13000 R16 2.08204 0.00020 0.00000 -0.00019 -0.00019 2.08185 R17 4.09588 -0.00054 0.00000 0.00467 0.00481 4.10069 R18 4.62057 -0.00019 0.00000 0.00217 0.00225 4.62282 R19 5.66970 -0.00047 0.00000 -0.08366 -0.08381 5.58589 R20 5.27733 0.00040 0.00000 -0.11314 -0.11288 5.16445 R21 4.79354 -0.00006 0.00000 -0.10117 -0.10105 4.69249 R22 5.37013 -0.00081 0.00000 -0.07788 -0.07772 5.29241 R23 2.66560 0.00080 0.00000 -0.00017 -0.00022 2.66538 R24 2.81465 -0.00091 0.00000 0.00401 0.00385 2.81850 R25 2.06483 -0.00001 0.00000 -0.00064 -0.00062 2.06421 R26 2.80646 0.00332 0.00000 -0.00223 -0.00227 2.80419 R27 2.06462 0.00046 0.00000 0.00026 0.00028 2.06489 R28 2.66026 0.00183 0.00000 -0.00248 -0.00259 2.65766 R29 2.30659 0.00042 0.00000 0.00012 0.00012 2.30670 R30 2.65856 0.00179 0.00000 0.00285 0.00238 2.66094 R31 2.30852 -0.00207 0.00000 0.00129 0.00086 2.30938 A1 2.05513 0.00022 0.00000 -0.00094 -0.00099 2.05414 A2 2.10357 -0.00006 0.00000 0.00037 0.00039 2.10396 A3 2.11149 -0.00016 0.00000 0.00065 0.00068 2.11217 A4 2.06659 -0.00048 0.00000 0.00121 0.00117 2.06776 A5 2.09984 0.00031 0.00000 -0.00114 -0.00111 2.09872 A6 2.10583 0.00015 0.00000 0.00017 0.00018 2.10601 A7 2.09581 -0.00003 0.00000 -0.00228 -0.00237 2.09344 A8 2.09444 0.00003 0.00000 -0.00078 -0.00078 2.09366 A9 1.63503 0.00018 0.00000 -0.00121 -0.00111 1.63393 A10 1.49223 -0.00010 0.00000 -0.00133 -0.00126 1.49097 A11 2.02374 0.00000 0.00000 0.00152 0.00161 2.02535 A12 1.72336 -0.00027 0.00000 0.00791 0.00783 1.73119 A13 2.17604 -0.00006 0.00000 0.00763 0.00757 2.18360 A14 1.70383 0.00010 0.00000 -0.00280 -0.00286 1.70097 A15 1.39186 0.00019 0.00000 -0.00248 -0.00251 1.38935 A16 1.97193 0.00085 0.00000 -0.00288 -0.00298 1.96895 A17 1.93152 -0.00062 0.00000 0.00381 0.00384 1.93536 A18 1.87868 -0.00010 0.00000 -0.00286 -0.00283 1.87585 A19 1.91990 -0.00020 0.00000 -0.00021 -0.00011 1.91979 A20 1.91157 -0.00030 0.00000 0.00151 0.00146 1.91303 A21 1.84542 0.00035 0.00000 0.00081 0.00080 1.84622 A22 1.98702 -0.00052 0.00000 0.00417 0.00377 1.99079 A23 1.90231 0.00008 0.00000 0.00299 0.00291 1.90522 A24 1.90639 0.00063 0.00000 -0.00861 -0.00819 1.89820 A25 1.85100 0.00056 0.00000 -0.00271 -0.00246 1.84854 A26 1.94202 -0.00019 0.00000 -0.00027 -0.00025 1.94177 A27 1.87053 -0.00058 0.00000 0.00496 0.00475 1.87528 A28 2.07768 -0.00012 0.00000 0.00673 0.00673 2.08442 A29 2.11726 -0.00018 0.00000 0.00051 0.00051 2.11776 A30 1.59491 0.00004 0.00000 0.00256 0.00258 1.59749 A31 1.39885 0.00006 0.00000 0.00381 0.00386 1.40271 A32 2.01902 0.00019 0.00000 -0.00396 -0.00399 2.01503 A33 1.77994 0.00024 0.00000 -0.01504 -0.01513 1.76480 A34 2.24137 0.00026 0.00000 -0.01578 -0.01590 2.22547 A35 1.68983 -0.00002 0.00000 0.00405 0.00410 1.69393 A36 1.43707 -0.00013 0.00000 0.00323 0.00327 1.44034 A37 1.26954 0.00021 0.00000 0.02344 0.02335 1.29289 A38 1.91708 0.00083 0.00000 0.03806 0.03806 1.95513 A39 1.78842 0.00007 0.00000 0.03270 0.03265 1.82107 A40 2.08883 -0.00042 0.00000 0.03005 0.02974 2.11857 A41 0.83299 0.00074 0.00000 0.01511 0.01534 0.84832 A42 0.88644 -0.00067 0.00000 0.01597 0.01616 0.90260 A43 0.81502 -0.00017 0.00000 0.01594 0.01596 0.83098 A44 0.80748 -0.00023 0.00000 0.01449 0.01445 0.82192 A45 1.88380 -0.00023 0.00000 -0.00175 -0.00174 1.88206 A46 1.70041 -0.00002 0.00000 0.00191 0.00192 1.70233 A47 1.68392 -0.00017 0.00000 -0.00494 -0.00493 1.67899 A48 2.26525 0.00000 0.00000 0.01018 0.01008 2.27533 A49 1.87272 -0.00019 0.00000 0.00107 0.00095 1.87367 A50 2.19112 0.00005 0.00000 -0.00029 -0.00023 2.19088 A51 2.10332 0.00019 0.00000 -0.00029 -0.00022 2.10310 A52 1.86320 0.00017 0.00000 0.00199 0.00195 1.86515 A53 1.77523 -0.00001 0.00000 -0.00677 -0.00687 1.76836 A54 1.86377 -0.00010 0.00000 0.00072 0.00074 1.86451 A55 2.20143 -0.00020 0.00000 0.00013 0.00009 2.20152 A56 2.09245 0.00037 0.00000 -0.00181 -0.00177 2.09068 A57 1.90265 -0.00011 0.00000 -0.00023 -0.00034 1.90231 A58 2.35472 0.00023 0.00000 -0.00022 -0.00016 2.35455 A59 2.02580 -0.00011 0.00000 0.00046 0.00051 2.02631 A60 1.74297 -0.00065 0.00000 -0.00181 -0.00183 1.74114 A61 1.89143 -0.00143 0.00000 0.00316 0.00322 1.89465 A62 1.89391 0.00183 0.00000 -0.00468 -0.00454 1.88937 A63 2.36139 -0.00118 0.00000 0.00522 0.00538 2.36677 A64 2.02788 -0.00065 0.00000 -0.00054 -0.00084 2.02704 D1 0.01225 -0.00014 0.00000 -0.00455 -0.00450 0.00775 D2 2.99658 -0.00026 0.00000 -0.00282 -0.00276 2.99382 D3 -2.95850 -0.00014 0.00000 -0.00515 -0.00513 -2.96363 D4 0.02583 -0.00027 0.00000 -0.00342 -0.00339 0.02244 D5 0.61165 0.00018 0.00000 -0.01021 -0.01030 0.60135 D6 -2.93791 -0.00008 0.00000 -0.00186 -0.00189 -2.93980 D7 -1.21280 -0.00010 0.00000 0.00456 0.00460 -1.20820 D8 -1.63430 -0.00013 0.00000 0.00450 0.00454 -1.62977 D9 -2.70160 0.00019 0.00000 -0.00964 -0.00970 -2.71130 D10 0.03203 -0.00007 0.00000 -0.00128 -0.00129 0.03073 D11 1.75714 -0.00009 0.00000 0.00513 0.00520 1.76233 D12 1.33563 -0.00012 0.00000 0.00508 0.00514 1.34077 D13 -0.60175 0.00012 0.00000 -0.00413 -0.00406 -0.60581 D14 2.94654 0.00013 0.00000 -0.00017 -0.00016 2.94638 D15 1.18395 -0.00009 0.00000 0.00396 0.00398 1.18793 D16 1.63010 -0.00003 0.00000 0.00339 0.00340 1.63349 D17 2.69766 0.00023 0.00000 -0.00575 -0.00568 2.69198 D18 -0.03724 0.00024 0.00000 -0.00179 -0.00178 -0.03902 D19 -1.79983 0.00001 0.00000 0.00235 0.00236 -1.79747 D20 -1.35368 0.00008 0.00000 0.00178 0.00178 -1.35190 D21 0.53190 0.00031 0.00000 0.02719 0.02707 0.55898 D22 2.69358 0.00020 0.00000 0.02769 0.02766 2.72124 D23 -1.58085 0.00023 0.00000 0.02906 0.02903 -1.55182 D24 -3.00056 0.00031 0.00000 0.02291 0.02283 -2.97773 D25 -0.83888 0.00020 0.00000 0.02342 0.02341 -0.81546 D26 1.16988 0.00023 0.00000 0.02478 0.02479 1.19467 D27 -1.20376 0.00027 0.00000 0.02434 0.02420 -1.17956 D28 0.95792 0.00017 0.00000 0.02485 0.02478 0.98270 D29 2.96667 0.00019 0.00000 0.02621 0.02616 2.99283 D30 -1.33360 0.00052 0.00000 0.02496 0.02489 -1.30870 D31 0.82808 0.00042 0.00000 0.02547 0.02547 0.85356 D32 2.83684 0.00045 0.00000 0.02684 0.02685 2.86369 D33 -0.96605 -0.00022 0.00000 -0.00354 -0.00359 -0.96964 D34 -2.91632 -0.00017 0.00000 -0.00226 -0.00227 -2.91859 D35 1.14932 -0.00026 0.00000 -0.00481 -0.00494 1.14439 D36 -0.80095 -0.00021 0.00000 -0.00352 -0.00362 -0.80456 D37 -3.07685 -0.00030 0.00000 -0.00207 -0.00215 -3.07900 D38 1.25606 -0.00025 0.00000 -0.00079 -0.00083 1.25523 D39 0.06482 -0.00011 0.00000 -0.03993 -0.03992 0.02490 D40 -1.99747 -0.00054 0.00000 -0.04118 -0.04119 -2.03866 D41 2.24728 -0.00025 0.00000 -0.04398 -0.04390 2.20338 D42 -2.10324 0.00023 0.00000 -0.04267 -0.04269 -2.14593 D43 2.11766 -0.00020 0.00000 -0.04391 -0.04396 2.07370 D44 0.07923 0.00010 0.00000 -0.04671 -0.04667 0.03256 D45 2.15881 0.00010 0.00000 -0.04440 -0.04443 2.11437 D46 0.09652 -0.00033 0.00000 -0.04564 -0.04571 0.05081 D47 -1.94191 -0.00003 0.00000 -0.04844 -0.04842 -1.99033 D48 -0.62939 0.00011 0.00000 0.03327 0.03340 -0.59599 D49 2.89781 0.00044 0.00000 0.02453 0.02462 2.92244 D50 1.08798 0.00027 0.00000 0.02938 0.02938 1.11736 D51 1.13322 0.00028 0.00000 0.03366 0.03364 1.16686 D52 1.46214 0.00029 0.00000 0.03759 0.03755 1.49969 D53 -1.29385 0.00061 0.00000 0.02884 0.02877 -1.26508 D54 -3.10368 0.00044 0.00000 0.03369 0.03353 -3.07015 D55 -3.05844 0.00045 0.00000 0.03798 0.03779 -3.02065 D56 -2.79272 -0.00018 0.00000 0.04179 0.04165 -2.75108 D57 0.73447 0.00014 0.00000 0.03304 0.03287 0.76735 D58 -1.07536 -0.00003 0.00000 0.03790 0.03763 -1.03773 D59 -1.03011 -0.00001 0.00000 0.04218 0.04189 -0.98823 D60 -1.49947 0.00021 0.00000 -0.00624 -0.00634 -1.50581 D61 -0.96581 0.00065 0.00000 0.00069 0.00114 -0.96467 D62 -1.49753 0.00041 0.00000 -0.01701 -0.01726 -1.51480 D63 -1.85041 0.00048 0.00000 -0.03443 -0.03515 -1.88556 D64 0.70893 -0.00013 0.00000 -0.00744 -0.00771 0.70122 D65 1.24259 0.00031 0.00000 -0.00051 -0.00023 1.24236 D66 0.71087 0.00007 0.00000 -0.01821 -0.01863 0.69223 D67 0.35799 0.00014 0.00000 -0.03563 -0.03652 0.32147 D68 2.72523 0.00010 0.00000 -0.00795 -0.00803 2.71720 D69 -3.02429 0.00054 0.00000 -0.00102 -0.00055 -3.02484 D70 2.72717 0.00030 0.00000 -0.01872 -0.01896 2.70821 D71 2.37430 0.00037 0.00000 -0.03614 -0.03684 2.33745 D72 2.53575 -0.00014 0.00000 -0.00309 -0.00315 2.53261 D73 1.11093 -0.00003 0.00000 -0.00443 -0.00443 1.10649 D74 3.04718 -0.00030 0.00000 -0.00297 -0.00310 3.04407 D75 0.43959 -0.00007 0.00000 -0.00845 -0.00849 0.43110 D76 -0.98524 0.00005 0.00000 -0.00978 -0.00978 -0.99502 D77 0.95101 -0.00023 0.00000 -0.00833 -0.00845 0.94256 D78 -1.62227 -0.00032 0.00000 -0.00177 -0.00179 -1.62406 D79 -3.04710 -0.00020 0.00000 -0.00311 -0.00308 -3.05017 D80 -1.11085 -0.00048 0.00000 -0.00165 -0.00175 -1.11260 D81 -0.61597 -0.00015 0.00000 0.01684 0.01667 -0.59930 D82 1.28076 -0.00027 0.00000 0.01625 0.01607 1.29684 D83 -1.31749 -0.00005 0.00000 0.00946 0.00921 -1.30828 D84 -3.05436 -0.00034 0.00000 0.00350 0.00351 -3.05085 D85 -1.15762 -0.00046 0.00000 0.00290 0.00291 -1.15471 D86 2.52731 -0.00025 0.00000 -0.00388 -0.00395 2.52336 D87 2.12990 -0.00018 0.00000 -0.00273 -0.00257 2.12733 D88 -2.25654 -0.00029 0.00000 -0.00333 -0.00317 -2.25971 D89 1.42839 -0.00008 0.00000 -0.01011 -0.01003 1.41836 D90 0.44041 -0.00017 0.00000 -0.00371 -0.00414 0.43627 D91 1.15659 -0.00005 0.00000 0.00088 0.00092 1.15752 D92 2.40459 -0.00147 0.00000 0.00444 0.00467 2.40926 D93 -0.07765 -0.00027 0.00000 0.00495 0.00498 -0.07267 D94 1.81071 -0.00024 0.00000 -0.00154 -0.00163 1.80908 D95 -1.85716 0.00002 0.00000 -0.00393 -0.00395 -1.86111 D96 -0.88068 0.00000 0.00000 -0.00904 -0.00895 -0.88963 D97 1.00769 0.00002 0.00000 -0.01553 -0.01557 0.99212 D98 -2.66018 0.00029 0.00000 -0.01792 -0.01788 -2.67806 D99 -1.89400 -0.00007 0.00000 0.00306 0.00313 -1.89086 D100 -0.00563 -0.00005 0.00000 -0.00343 -0.00348 -0.00911 D101 2.60969 0.00022 0.00000 -0.00582 -0.00580 2.60389 D102 1.75087 -0.00022 0.00000 0.00210 0.00214 1.75301 D103 -2.64395 -0.00019 0.00000 -0.00439 -0.00447 -2.64843 D104 -0.02864 0.00007 0.00000 -0.00677 -0.00679 -0.03543 D105 -1.92727 0.00035 0.00000 0.00214 0.00221 -1.92506 D106 1.21969 0.00027 0.00000 0.00104 0.00107 1.22076 D107 0.01805 0.00004 0.00000 0.00128 0.00132 0.01937 D108 -3.11817 -0.00004 0.00000 0.00017 0.00018 -3.11799 D109 2.68670 0.00013 0.00000 0.00214 0.00222 2.68892 D110 -0.44953 0.00006 0.00000 0.00104 0.00109 -0.44844 D111 1.94125 0.00021 0.00000 0.00412 0.00408 1.94533 D112 -1.20620 0.00018 0.00000 0.00608 0.00607 -1.20013 D113 -0.00859 0.00006 0.00000 0.00445 0.00448 -0.00411 D114 3.12715 0.00003 0.00000 0.00640 0.00647 3.13362 D115 -2.66324 0.00000 0.00000 0.00602 0.00602 -2.65722 D116 0.47251 -0.00002 0.00000 0.00797 0.00800 0.48051 D117 -1.14210 0.00041 0.00000 -0.00181 -0.00163 -1.14374 D118 0.02007 -0.00007 0.00000 -0.00360 -0.00361 0.01646 D119 2.00410 0.00043 0.00000 -0.00335 -0.00319 2.00090 D120 -3.11692 -0.00005 0.00000 -0.00514 -0.00517 -3.12209 D121 -0.02345 0.00001 0.00000 0.00150 0.00148 -0.02197 D122 3.11393 0.00006 0.00000 0.00239 0.00239 3.11632 Item Value Threshold Converged? Maximum Force 0.003320 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.076030 0.001800 NO RMS Displacement 0.011997 0.001200 NO Predicted change in Energy=-3.307010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012266 0.734313 -0.991979 2 6 0 1.415092 -0.470169 -0.412061 3 6 0 0.434101 -1.342247 0.058620 4 6 0 -0.816786 -0.799712 0.661281 5 6 0 -1.243865 0.524112 0.042972 6 6 0 -0.354403 0.996645 -1.056555 7 1 0 1.736596 1.369009 -1.522060 8 1 0 2.467571 -0.784670 -0.462726 9 1 0 0.705266 -2.370477 0.349721 10 1 0 -1.653825 -1.546267 0.587314 11 1 0 -0.628273 -0.659081 1.762594 12 1 0 -1.213289 1.327010 0.831306 13 1 0 -2.311856 0.433473 -0.305791 14 1 0 -0.750354 1.827650 -1.661798 15 6 0 -0.644250 -0.568757 -2.531127 16 6 0 -0.307879 -1.798378 -1.927576 17 6 0 -1.584693 -2.485024 -1.610941 18 8 0 -2.656017 -1.669391 -2.017019 19 6 0 -2.132529 -0.499430 -2.600045 20 8 0 -2.950484 0.300614 -3.029390 21 8 0 -1.885671 -3.553187 -1.102575 22 1 0 -0.029979 -0.027569 -3.254297 23 1 0 0.591342 -2.387556 -2.123160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396191 0.000000 3 C 2.397943 1.394419 0.000000 4 C 2.903779 2.498387 1.490726 0.000000 5 C 2.491070 2.875013 2.509803 1.522240 0.000000 6 C 1.393115 2.387053 2.708462 2.528173 1.491103 7 H 1.099309 2.172104 3.397933 3.998761 3.470781 8 H 2.169178 1.099632 2.172025 3.471400 3.967795 9 H 3.396192 2.166872 1.102509 2.209302 3.503120 10 H 3.847499 3.402203 2.163464 1.124033 2.179644 11 H 3.495795 2.990009 2.121057 1.126145 2.176235 12 H 2.937473 3.418215 3.230460 2.170039 1.125634 13 H 3.407512 3.836404 3.290327 2.165920 1.127145 14 H 2.179649 3.395728 3.796184 3.507726 2.202045 15 C 2.609791 2.956526 2.909968 3.205398 2.860049 16 C 3.005436 2.651331 2.168770 2.821082 3.186391 17 C 4.182277 3.807317 2.858129 2.931374 3.450578 18 O 4.503865 4.537395 3.736860 3.363392 3.324032 19 C 3.741354 4.168182 3.790306 3.529532 2.970336 20 O 4.476888 5.148084 4.867259 4.402776 3.521634 21 O 5.176188 4.569119 3.408515 3.440252 4.283522 22 H 2.604769 3.219073 3.594324 4.067804 3.556663 23 H 3.347060 2.698665 2.424367 3.501026 4.066684 6 7 8 9 10 6 C 0.000000 7 H 2.174310 0.000000 8 H 3.389580 2.508954 0.000000 9 H 3.799739 4.307082 2.506106 0.000000 10 H 3.295027 4.944012 4.320708 2.510196 0.000000 11 H 3.280858 4.527108 3.814718 2.589095 1.794474 12 H 2.100201 3.773846 4.436490 4.193350 2.917075 13 H 2.170813 4.329492 4.934716 4.170714 2.269364 14 H 1.101665 2.532745 4.314746 4.877428 4.154285 15 C 2.169990 3.231343 3.742770 3.656045 3.420445 16 C 2.927968 3.791657 3.297955 2.557312 2.863530 17 C 3.734030 5.088460 4.542075 3.016824 2.391311 18 O 3.650708 5.363945 5.426759 4.170276 2.793224 19 C 2.789684 4.429813 5.080394 4.500557 3.388847 20 O 3.334093 5.038078 6.092694 5.649569 4.262962 21 O 4.800820 6.125749 5.198539 3.197018 2.633858 22 H 2.446290 2.841102 3.821495 4.361049 4.438615 23 H 3.672178 3.972997 2.974309 2.475562 3.618731 11 12 13 14 15 11 H 0.000000 12 H 2.270264 0.000000 13 H 2.882072 1.816108 0.000000 14 H 4.233816 2.584670 2.494148 0.000000 15 C 4.294700 3.901755 2.955925 2.551422 0.000000 16 C 3.875307 4.266058 3.409878 3.662581 1.410456 17 C 3.953422 4.542479 3.278690 4.392933 2.324490 18 O 4.406579 4.378680 2.732907 3.998379 2.350087 19 C 4.617455 3.994378 2.483156 2.864614 1.491486 20 O 5.410803 4.356181 2.800623 3.007111 2.514516 21 O 4.262170 5.292289 4.087781 5.527665 3.533937 22 H 5.091754 4.463996 3.756755 2.548888 1.092332 23 H 4.424270 5.077751 4.437295 4.447579 2.236326 16 17 18 19 20 16 C 0.000000 17 C 1.483912 0.000000 18 O 2.353378 1.406375 0.000000 19 C 2.338552 2.284958 1.408108 0.000000 20 O 3.550088 3.411329 2.234396 1.222072 0.000000 21 O 2.499882 1.220654 2.231217 3.410101 4.438268 22 H 2.230063 3.340186 3.335044 2.251981 2.947480 23 H 1.092695 2.237632 3.327517 3.348419 4.537846 21 22 23 21 O 0.000000 22 H 4.528078 0.000000 23 H 2.921624 2.689805 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 -2.272719 -0.790149 -0.631737 2 6 0 -2.325218 0.603365 -0.700376 3 6 0 -1.418457 1.341052 0.059891 4 6 0 -0.991744 0.843339 1.398719 5 6 0 -0.955042 -0.676327 1.479235 6 6 0 -1.316927 -1.361595 0.205330 7 1 0 -2.851297 -1.406376 -1.334582 8 1 0 -2.963980 1.097537 -1.446678 9 1 0 -1.310835 2.424995 -0.110439 10 1 0 0.009393 1.267625 1.683600 11 1 0 -1.721361 1.244457 2.156985 12 1 0 -1.706979 -1.024198 2.241225 13 1 0 0.063989 -0.995696 1.839839 14 1 0 -1.093202 -2.439641 0.167504 15 6 0 0.294691 -0.709221 -1.093111 16 6 0 0.292608 0.701144 -1.109014 17 6 0 1.416290 1.142167 -0.245978 18 8 0 2.066193 0.008599 0.274159 19 6 0 1.430102 -1.142683 -0.228540 20 8 0 1.905035 -2.214418 0.116832 21 8 0 1.873692 2.223643 0.087473 22 1 0 -0.067026 -1.353628 -1.897530 23 1 0 -0.039580 1.335787 -1.934157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2183347 0.8816695 0.6761723 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5860314203 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.498175640532E-01 A.U. after 19 cycles Convg = 0.6237D-08 -V/T = 0.9997 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 0.000905550 -0.000545513 0.000567213 2 6 0.001732802 0.000177824 0.000863527 3 6 -0.001148542 -0.001792632 0.000246606 4 6 0.002458272 0.000588507 -0.000883222 5 6 -0.001453343 -0.000624101 0.000329282 6 6 -0.003584105 -0.002032784 -0.001488022 7 1 -0.000002541 0.000126520 0.000170614 8 1 -0.000099813 -0.000402918 -0.000520468 9 1 -0.000519912 0.000010682 0.000275926 10 1 0.000685826 -0.000417329 -0.000366148 11 1 0.000289844 0.000725523 -0.000258939 12 1 -0.002076415 -0.000115237 0.000885059 13 1 0.002587025 0.002299944 -0.000805626 14 1 0.000910004 0.000758335 -0.000190167 15 6 -0.002627864 0.002884303 -0.001860861 16 6 0.002880288 0.001780190 -0.000460129 17 6 -0.000563586 -0.001683048 0.001173346 18 8 -0.006729500 -0.000108993 -0.000071765 19 6 0.002167722 -0.000113446 0.000229424 20 8 0.003760417 -0.002438231 0.001664381 21 8 -0.000320016 -0.000544686 0.000111429 22 1 -0.000147992 0.000583619 0.000051296 23 1 0.000895879 0.000883471 0.000337245 ------------------------------------------------------------------- Cartesian Forces: Max 0.006729500 RMS 0.001572145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004280013 RMS 0.000703260 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 27 28 29 30 31 Eigenvalues --- -0.06181 0.00095 0.00127 0.00556 0.00783 Eigenvalues --- 0.00829 0.00910 0.00933 0.01038 0.01168 Eigenvalues --- 0.01314 0.01529 0.01683 0.01705 0.01923 Eigenvalues --- 0.02287 0.02301 0.02458 0.02642 0.02782 Eigenvalues --- 0.02841 0.03014 0.03248 0.03310 0.03468 Eigenvalues --- 0.03674 0.03989 0.04623 0.05200 0.05330 Eigenvalues --- 0.05753 0.06232 0.07572 0.08259 0.09205 Eigenvalues --- 0.09640 0.10789 0.12069 0.13206 0.17021 Eigenvalues --- 0.18016 0.19054 0.21090 0.21819 0.25235 Eigenvalues --- 0.27481 0.28437 0.30020 0.31313 0.32313 Eigenvalues --- 0.33898 0.34499 0.35024 0.35211 0.35806 Eigenvalues --- 0.36856 0.41662 0.57423 0.63732 0.66979 Eigenvalues --- 0.77228 0.89082 1.212881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D109 D102 D110 1 0.45449 0.37769 0.19232 -0.18817 0.18779 D103 A48 D98 D95 D101 1 -0.18263 -0.17973 0.16447 0.16055 0.15399 RFO step: Lambda0=3.147187282D-09 Lambda=-8.94497117D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.01423121 RMS(Int)= 0.00020519 Iteration 2 RMS(Cart)= 0.00017050 RMS(Int)= 0.00012599 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63842 0.00038 0.00000 0.00055 0.00046 2.63888 R2 2.63261 0.00186 0.00000 0.00335 0.00331 2.63592 R3 2.07739 -0.00001 0.00000 0.00049 0.00049 2.07788 R4 2.63507 0.00039 0.00000 0.00057 0.00053 2.63560 R5 2.07800 0.00004 0.00000 -0.00082 -0.00082 2.07718 R6 2.81706 -0.00127 0.00000 -0.00884 -0.00887 2.80819 R7 2.08344 -0.00006 0.00000 -0.00023 -0.00023 2.08321 R8 4.09838 0.00017 0.00000 0.04161 0.04135 4.13973 R9 4.58139 -0.00042 0.00000 -0.00047 -0.00043 4.58096 R10 2.87662 0.00026 0.00000 0.00169 0.00180 2.87841 R11 2.12411 -0.00021 0.00000 0.00121 0.00121 2.12532 R12 2.12811 -0.00011 0.00000 -0.00036 -0.00036 2.12774 R13 2.81778 -0.00013 0.00000 0.00120 0.00110 2.81888 R14 2.12714 0.00048 0.00000 -0.00048 -0.00048 2.12666 R15 2.13000 -0.00194 0.00000 -0.01058 -0.01043 2.11957 R16 2.08185 0.00035 0.00000 0.00141 0.00141 2.08326 R17 4.10069 -0.00075 0.00000 -0.03472 -0.03483 4.06586 R18 4.62282 -0.00015 0.00000 -0.01135 -0.01129 4.61153 R19 5.58589 -0.00048 0.00000 -0.08439 -0.08439 5.50150 R20 5.16445 0.00033 0.00000 -0.05480 -0.05452 5.10993 R21 4.69249 0.00029 0.00000 -0.07175 -0.07157 4.62092 R22 5.29241 -0.00113 0.00000 -0.06316 -0.06314 5.22927 R23 2.66538 0.00081 0.00000 0.00069 0.00072 2.66610 R24 2.81850 -0.00221 0.00000 -0.00991 -0.00995 2.80855 R25 2.06421 0.00006 0.00000 0.00186 0.00197 2.06618 R26 2.80419 0.00428 0.00000 0.00519 0.00511 2.80929 R27 2.06489 0.00059 0.00000 -0.00261 -0.00245 2.06244 R28 2.65766 0.00234 0.00000 0.00972 0.00962 2.66729 R29 2.30670 0.00060 0.00000 -0.00049 -0.00049 2.30621 R30 2.66094 0.00133 0.00000 -0.00772 -0.00794 2.65300 R31 2.30938 -0.00331 0.00000 -0.00187 -0.00211 2.30727 A1 2.05414 0.00046 0.00000 0.00827 0.00821 2.06235 A2 2.10396 -0.00016 0.00000 -0.00344 -0.00342 2.10055 A3 2.11217 -0.00030 0.00000 -0.00488 -0.00484 2.10733 A4 2.06776 -0.00079 0.00000 -0.00829 -0.00836 2.05941 A5 2.09872 0.00053 0.00000 0.00564 0.00567 2.10439 A6 2.10601 0.00024 0.00000 0.00271 0.00273 2.10875 A7 2.09344 0.00005 0.00000 -0.00266 -0.00262 2.09083 A8 2.09366 0.00007 0.00000 0.00707 0.00702 2.10068 A9 1.63393 0.00025 0.00000 -0.01141 -0.01135 1.62258 A10 1.49097 -0.00008 0.00000 -0.02107 -0.02100 1.46997 A11 2.02535 -0.00012 0.00000 -0.00342 -0.00339 2.02196 A12 1.73119 -0.00046 0.00000 0.00237 0.00220 1.73339 A13 2.18360 -0.00021 0.00000 0.00561 0.00515 2.18875 A14 1.70097 0.00021 0.00000 0.00713 0.00714 1.70811 A15 1.38935 0.00032 0.00000 0.01787 0.01802 1.40737 A16 1.96895 0.00131 0.00000 0.01042 0.01028 1.97922 A17 1.93536 -0.00107 0.00000 -0.01306 -0.01306 1.92230 A18 1.87585 -0.00015 0.00000 0.00246 0.00254 1.87839 A19 1.91979 -0.00027 0.00000 -0.00228 -0.00220 1.91759 A20 1.91303 -0.00039 0.00000 -0.00164 -0.00164 1.91138 A21 1.84622 0.00051 0.00000 0.00389 0.00387 1.85008 A22 1.99079 -0.00095 0.00000 -0.00879 -0.00889 1.98190 A23 1.90522 0.00015 0.00000 0.00514 0.00507 1.91028 A24 1.89820 0.00106 0.00000 -0.00055 -0.00034 1.89786 A25 1.84854 0.00087 0.00000 0.00267 0.00285 1.85139 A26 1.94177 -0.00033 0.00000 -0.00310 -0.00336 1.93841 A27 1.87528 -0.00082 0.00000 0.00581 0.00576 1.88104 A28 2.08442 -0.00021 0.00000 -0.00214 -0.00206 2.08236 A29 2.11776 -0.00018 0.00000 -0.00617 -0.00620 2.11156 A30 1.59749 0.00004 0.00000 0.01644 0.01647 1.61396 A31 1.40271 0.00005 0.00000 0.02237 0.02235 1.42506 A32 2.01503 0.00026 0.00000 0.00447 0.00439 2.01942 A33 1.76480 0.00038 0.00000 -0.00010 -0.00030 1.76451 A34 2.22547 0.00041 0.00000 0.00044 0.00011 2.22558 A35 1.69393 -0.00010 0.00000 -0.00722 -0.00709 1.68684 A36 1.44034 -0.00021 0.00000 -0.01654 -0.01634 1.42400 A37 1.29289 0.00034 0.00000 0.02363 0.02350 1.31640 A38 1.95513 0.00115 0.00000 0.03563 0.03559 1.99072 A39 1.82107 -0.00006 0.00000 0.03056 0.03053 1.85159 A40 2.11857 -0.00085 0.00000 0.02529 0.02501 2.14359 A41 0.84832 0.00083 0.00000 0.01339 0.01351 0.86183 A42 0.90260 -0.00127 0.00000 0.00847 0.00854 0.91113 A43 0.83098 -0.00053 0.00000 0.00852 0.00846 0.83944 A44 0.82192 -0.00041 0.00000 0.01191 0.01192 0.83384 A45 1.88206 -0.00030 0.00000 -0.00142 -0.00157 1.88049 A46 1.70233 -0.00005 0.00000 0.01577 0.01583 1.71816 A47 1.67899 -0.00026 0.00000 0.00409 0.00403 1.68302 A48 2.27533 0.00002 0.00000 0.01348 0.01343 2.28876 A49 1.87367 -0.00031 0.00000 -0.00300 -0.00309 1.87058 A50 2.19088 0.00004 0.00000 -0.00651 -0.00664 2.18425 A51 2.10310 0.00032 0.00000 -0.00273 -0.00281 2.10029 A52 1.86515 0.00028 0.00000 0.00241 0.00223 1.86738 A53 1.76836 0.00015 0.00000 -0.00491 -0.00493 1.76343 A54 1.86451 -0.00028 0.00000 -0.00113 -0.00114 1.86337 A55 2.20152 -0.00023 0.00000 0.00220 0.00211 2.20363 A56 2.09068 0.00059 0.00000 0.01181 0.01163 2.10231 A57 1.90231 -0.00025 0.00000 0.00011 0.00007 1.90238 A58 2.35455 0.00033 0.00000 0.00113 0.00115 2.35570 A59 2.02631 -0.00008 0.00000 -0.00125 -0.00124 2.02507 A60 1.74114 -0.00090 0.00000 -0.00279 -0.00289 1.73825 A61 1.89465 -0.00206 0.00000 -0.00868 -0.00865 1.88601 A62 1.88937 0.00291 0.00000 0.01258 0.01267 1.90205 A63 2.36677 -0.00188 0.00000 -0.01349 -0.01339 2.35338 A64 2.02704 -0.00103 0.00000 0.00093 0.00072 2.02776 D1 0.00775 -0.00023 0.00000 -0.01855 -0.01851 -0.01076 D2 2.99382 -0.00037 0.00000 -0.01793 -0.01794 2.97589 D3 -2.96363 -0.00019 0.00000 -0.01776 -0.01770 -2.98133 D4 0.02244 -0.00033 0.00000 -0.01714 -0.01712 0.00531 D5 0.60135 0.00030 0.00000 0.01130 0.01121 0.61256 D6 -2.93980 -0.00001 0.00000 0.00118 0.00121 -2.93860 D7 -1.20820 -0.00013 0.00000 0.00211 0.00222 -1.20598 D8 -1.62977 -0.00017 0.00000 -0.00177 -0.00165 -1.63142 D9 -2.71130 0.00027 0.00000 0.01066 0.01055 -2.70075 D10 0.03073 -0.00004 0.00000 0.00054 0.00055 0.03128 D11 1.76233 -0.00016 0.00000 0.00148 0.00156 1.76390 D12 1.34077 -0.00019 0.00000 -0.00241 -0.00231 1.33846 D13 -0.60581 0.00017 0.00000 0.00506 0.00512 -0.60069 D14 2.94638 0.00020 0.00000 0.00313 0.00308 2.94946 D15 1.18793 -0.00021 0.00000 0.00040 0.00038 1.18831 D16 1.63349 -0.00012 0.00000 -0.00325 -0.00340 1.63009 D17 2.69198 0.00029 0.00000 0.00418 0.00428 2.69626 D18 -0.03902 0.00032 0.00000 0.00224 0.00224 -0.03678 D19 -1.79747 -0.00009 0.00000 -0.00048 -0.00046 -1.79793 D20 -1.35190 0.00000 0.00000 -0.00413 -0.00424 -1.35614 D21 0.55898 0.00041 0.00000 0.02083 0.02083 0.57980 D22 2.72124 0.00022 0.00000 0.01561 0.01553 2.73677 D23 -1.55182 0.00018 0.00000 0.01476 0.01470 -1.53712 D24 -2.97773 0.00043 0.00000 0.02508 0.02515 -2.95257 D25 -0.81546 0.00024 0.00000 0.01986 0.01985 -0.79561 D26 1.19467 0.00020 0.00000 0.01901 0.01902 1.21369 D27 -1.17956 0.00038 0.00000 0.03359 0.03357 -1.14599 D28 0.98270 0.00019 0.00000 0.02836 0.02828 1.01098 D29 2.99283 0.00015 0.00000 0.02752 0.02745 3.02028 D30 -1.30870 0.00065 0.00000 0.04967 0.04981 -1.25889 D31 0.85356 0.00046 0.00000 0.04445 0.04451 0.89807 D32 2.86369 0.00042 0.00000 0.04360 0.04368 2.90737 D33 -0.96964 -0.00022 0.00000 -0.02089 -0.02100 -0.99064 D34 -2.91859 -0.00006 0.00000 -0.01846 -0.01850 -2.93709 D35 1.14439 -0.00019 0.00000 -0.02581 -0.02588 1.11851 D36 -0.80456 -0.00003 0.00000 -0.02339 -0.02337 -0.82793 D37 -3.07900 -0.00037 0.00000 -0.02701 -0.02705 -3.10605 D38 1.25523 -0.00021 0.00000 -0.02458 -0.02454 1.23069 D39 0.02490 -0.00007 0.00000 -0.02529 -0.02531 -0.00041 D40 -2.03866 -0.00068 0.00000 -0.02666 -0.02676 -2.06542 D41 2.20338 -0.00037 0.00000 -0.03616 -0.03632 2.16706 D42 -2.14593 0.00056 0.00000 -0.01409 -0.01402 -2.15995 D43 2.07370 -0.00004 0.00000 -0.01545 -0.01548 2.05822 D44 0.03256 0.00027 0.00000 -0.02496 -0.02504 0.00752 D45 2.11437 0.00033 0.00000 -0.01654 -0.01649 2.09788 D46 0.05081 -0.00028 0.00000 -0.01790 -0.01794 0.03287 D47 -1.99033 0.00003 0.00000 -0.02741 -0.02750 -2.01784 D48 -0.59599 0.00010 0.00000 0.01492 0.01493 -0.58106 D49 2.92244 0.00048 0.00000 0.02673 0.02669 2.94913 D50 1.11736 0.00031 0.00000 0.03369 0.03363 1.15100 D51 1.16686 0.00029 0.00000 0.04586 0.04579 1.21265 D52 1.49969 0.00032 0.00000 0.01795 0.01792 1.51761 D53 -1.26508 0.00070 0.00000 0.02976 0.02968 -1.23539 D54 -3.07015 0.00053 0.00000 0.03672 0.03663 -3.03352 D55 -3.02065 0.00051 0.00000 0.04889 0.04878 -2.97187 D56 -2.75108 -0.00032 0.00000 0.02481 0.02469 -2.72639 D57 0.76735 0.00006 0.00000 0.03662 0.03645 0.80380 D58 -1.03773 -0.00011 0.00000 0.04358 0.04339 -0.99433 D59 -0.98823 -0.00014 0.00000 0.05575 0.05555 -0.93268 D60 -1.50581 0.00051 0.00000 -0.00787 -0.00792 -1.51374 D61 -0.96467 0.00089 0.00000 0.00008 0.00039 -0.96428 D62 -1.51480 0.00083 0.00000 -0.01005 -0.01013 -1.52492 D63 -1.88556 0.00102 0.00000 -0.02738 -0.02784 -1.91340 D64 0.70122 -0.00017 0.00000 -0.02178 -0.02192 0.67929 D65 1.24236 0.00020 0.00000 -0.01383 -0.01361 1.22875 D66 0.69223 0.00015 0.00000 -0.02396 -0.02413 0.66811 D67 0.32147 0.00034 0.00000 -0.04129 -0.04184 0.27963 D68 2.71720 0.00022 0.00000 -0.01687 -0.01696 2.70024 D69 -3.02484 0.00059 0.00000 -0.00892 -0.00865 -3.03349 D70 2.70821 0.00054 0.00000 -0.01904 -0.01916 2.68905 D71 2.33745 0.00073 0.00000 -0.03638 -0.03688 2.30057 D72 2.53261 -0.00027 0.00000 -0.00991 -0.00995 2.52266 D73 1.10649 0.00000 0.00000 -0.02269 -0.02264 1.08385 D74 3.04407 -0.00044 0.00000 -0.02008 -0.02013 3.02395 D75 0.43110 -0.00012 0.00000 -0.01170 -0.01187 0.41922 D76 -0.99502 0.00015 0.00000 -0.02448 -0.02456 -1.01958 D77 0.94256 -0.00029 0.00000 -0.02187 -0.02205 0.92051 D78 -1.62406 -0.00045 0.00000 -0.01428 -0.01438 -1.63844 D79 -3.05017 -0.00018 0.00000 -0.02706 -0.02706 -3.07724 D80 -1.11260 -0.00062 0.00000 -0.02445 -0.02455 -1.13715 D81 -0.59930 -0.00030 0.00000 0.01828 0.01827 -0.58103 D82 1.29684 -0.00038 0.00000 0.01009 0.01011 1.30695 D83 -1.30828 -0.00002 0.00000 -0.00591 -0.00606 -1.31433 D84 -3.05085 -0.00077 0.00000 0.00756 0.00752 -3.04334 D85 -1.15471 -0.00086 0.00000 -0.00064 -0.00065 -1.15536 D86 2.52336 -0.00049 0.00000 -0.01663 -0.01681 2.50655 D87 2.12733 -0.00041 0.00000 0.00649 0.00658 2.13391 D88 -2.25971 -0.00049 0.00000 -0.00171 -0.00158 -2.26130 D89 1.41836 -0.00013 0.00000 -0.01771 -0.01775 1.40061 D90 0.43627 0.00010 0.00000 -0.01243 -0.01260 0.42367 D91 1.15752 0.00009 0.00000 -0.00525 -0.00518 1.15233 D92 2.40926 -0.00203 0.00000 -0.00693 -0.00673 2.40253 D93 -0.07267 -0.00050 0.00000 0.01857 0.01864 -0.05403 D94 1.80908 -0.00034 0.00000 0.01358 0.01355 1.82264 D95 -1.86111 -0.00002 0.00000 0.04172 0.04172 -1.81938 D96 -0.88963 -0.00002 0.00000 0.00433 0.00442 -0.88521 D97 0.99212 0.00014 0.00000 -0.00066 -0.00067 0.99146 D98 -2.67806 0.00046 0.00000 0.02747 0.02750 -2.65056 D99 -1.89086 -0.00019 0.00000 0.00263 0.00274 -1.88812 D100 -0.00911 -0.00003 0.00000 -0.00236 -0.00235 -0.01146 D101 2.60389 0.00029 0.00000 0.02577 0.02582 2.62971 D102 1.75301 -0.00037 0.00000 0.02777 0.02772 1.78073 D103 -2.64843 -0.00021 0.00000 0.02278 0.02263 -2.62579 D104 -0.03543 0.00011 0.00000 0.05091 0.05080 0.01538 D105 -1.92506 0.00048 0.00000 0.00112 0.00131 -1.92375 D106 1.22076 0.00043 0.00000 -0.00431 -0.00414 1.21662 D107 0.01937 0.00006 0.00000 0.00490 0.00493 0.02430 D108 -3.11799 0.00000 0.00000 -0.00053 -0.00052 -3.11851 D109 2.68892 0.00014 0.00000 -0.02002 -0.01993 2.66900 D110 -0.44844 0.00008 0.00000 -0.02545 -0.02538 -0.47382 D111 1.94533 0.00029 0.00000 -0.00048 -0.00068 1.94465 D112 -1.20013 0.00022 0.00000 -0.00591 -0.00602 -1.20614 D113 -0.00411 0.00003 0.00000 -0.00075 -0.00075 -0.00487 D114 3.13362 -0.00004 0.00000 -0.00619 -0.00609 3.12752 D115 -2.65722 0.00000 0.00000 -0.02362 -0.02382 -2.68103 D116 0.48051 -0.00007 0.00000 -0.02905 -0.02916 0.45136 D117 -1.14374 0.00036 0.00000 0.01443 0.01446 -1.12928 D118 0.01646 -0.00004 0.00000 0.00371 0.00369 0.02014 D119 2.00090 0.00041 0.00000 0.01871 0.01866 2.01956 D120 -3.12209 0.00001 0.00000 0.00799 0.00789 -3.11420 D121 -0.02197 -0.00002 0.00000 -0.00530 -0.00532 -0.02729 D122 3.11632 0.00002 0.00000 -0.00112 -0.00106 3.11527 Item Value Threshold Converged? Maximum Force 0.004280 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.060078 0.001800 NO RMS Displacement 0.014222 0.001200 NO Predicted change in Energy=-4.455876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016514 0.721776 -0.982668 2 6 0 1.422180 -0.482983 -0.404718 3 6 0 0.435230 -1.345390 0.072108 4 6 0 -0.805283 -0.788498 0.671515 5 6 0 -1.248856 0.522464 0.035330 6 6 0 -0.350688 0.986749 -1.061418 7 1 0 1.743749 1.360243 -1.504720 8 1 0 2.471909 -0.804242 -0.460345 9 1 0 0.691343 -2.375973 0.368014 10 1 0 -1.636977 -1.543193 0.611458 11 1 0 -0.611070 -0.627290 1.768814 12 1 0 -1.240116 1.337438 0.811359 13 1 0 -2.303517 0.407603 -0.328739 14 1 0 -0.732663 1.822181 -1.670896 15 6 0 -0.659556 -0.554779 -2.530262 16 6 0 -0.310546 -1.787600 -1.939660 17 6 0 -1.583575 -2.487366 -1.623833 18 8 0 -2.666159 -1.672160 -2.018414 19 6 0 -2.143545 -0.502529 -2.592693 20 8 0 -2.959679 0.301443 -3.014930 21 8 0 -1.876319 -3.564017 -1.129380 22 1 0 -0.056540 -0.016422 -3.266476 23 1 0 0.602249 -2.356546 -2.124737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396436 0.000000 3 C 2.392408 1.394697 0.000000 4 C 2.887246 2.492631 1.486031 0.000000 5 C 2.491575 2.887733 2.515229 1.523191 0.000000 6 C 1.394867 2.394666 2.709505 2.522145 1.491685 7 H 1.099568 2.170459 3.393974 3.981287 3.468330 8 H 2.172494 1.099197 2.173571 3.467181 3.981198 9 H 3.395015 2.171325 1.102387 2.202744 3.503711 10 H 3.835666 3.393391 2.150364 1.124672 2.179335 11 H 3.469822 2.979795 2.118778 1.125954 2.175700 12 H 2.947873 3.446824 3.248206 2.174452 1.125380 13 H 3.398372 3.831414 3.276338 2.162376 1.121628 14 H 2.178112 3.400050 3.799414 3.508249 2.206112 15 C 2.614163 2.976023 2.931885 3.213602 2.844291 16 C 2.995645 2.657144 2.190650 2.839226 3.180788 17 C 4.179731 3.812920 2.873308 2.959817 3.453106 18 O 4.512846 4.553314 3.754421 3.388132 3.323099 19 C 3.751943 4.183541 3.802849 3.539460 2.959322 20 O 4.485185 5.160350 4.875169 4.406730 3.504262 21 O 5.172817 4.571434 3.421862 3.477622 4.295299 22 H 2.629099 3.254834 3.626863 4.082216 3.551611 23 H 3.309381 2.672263 2.424142 3.501278 4.047367 6 7 8 9 10 6 C 0.000000 7 H 2.173173 0.000000 8 H 3.396468 2.511162 0.000000 9 H 3.799606 4.309757 2.515340 0.000000 10 H 3.294489 4.933301 4.310192 2.484726 0.000000 11 H 3.268507 4.495719 3.808573 2.591605 1.797453 12 H 2.102703 3.777326 4.470253 4.209099 2.914703 13 H 2.164664 4.320974 4.928548 4.147643 2.265800 14 H 1.102414 2.524603 4.316575 4.879493 4.165653 15 C 2.151560 3.239586 3.762029 3.679902 3.435508 16 C 2.910315 3.783942 3.301125 2.583665 2.885716 17 C 3.729048 5.088160 4.542419 3.025742 2.427105 18 O 3.653361 5.376490 5.438806 4.178901 2.827025 19 C 2.788743 4.445747 5.093168 4.506903 3.406784 20 O 3.330569 5.052131 6.103327 5.651799 4.278190 21 O 4.800171 6.123244 5.193367 3.201020 2.677972 22 H 2.440319 2.870546 3.858509 4.397309 4.457261 23 H 3.635431 3.937254 2.945417 2.494419 3.628008 11 12 13 14 15 11 H 0.000000 12 H 2.274330 0.000000 13 H 2.887059 1.815279 0.000000 14 H 4.224488 2.579550 2.503996 0.000000 15 C 4.299961 3.883808 2.911269 2.528595 0.000000 16 C 3.897361 4.265920 3.374302 3.644302 1.410838 17 C 3.989449 4.547225 3.252142 4.393002 2.326009 18 O 4.433761 4.370228 2.704057 4.008690 2.353080 19 C 4.624586 3.973567 2.445285 2.871337 1.486221 20 O 5.409503 4.320957 2.767208 3.013083 2.501717 21 O 4.315641 5.309943 4.073977 5.532841 3.535321 22 H 5.102432 4.456740 3.722767 2.526555 1.093374 23 H 4.429697 5.065619 4.394269 4.410184 2.236731 16 17 18 19 20 16 C 0.000000 17 C 1.486614 0.000000 18 O 2.359754 1.411468 0.000000 19 C 2.331897 2.278560 1.403908 0.000000 20 O 3.540933 3.406797 2.230315 1.220954 0.000000 21 O 2.502770 1.220393 2.234581 3.403734 4.435172 22 H 2.227561 3.337016 3.333052 2.246302 2.931302 23 H 1.091397 2.246296 3.340985 3.346005 4.532624 21 22 23 21 O 0.000000 22 H 4.523738 0.000000 23 H 2.931215 2.685842 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 -2.268500 -0.790038 -0.640065 2 6 0 -2.334636 0.603552 -0.699783 3 6 0 -1.438242 1.335455 0.078662 4 6 0 -1.021432 0.818246 1.407967 5 6 0 -0.944324 -0.701780 1.468659 6 6 0 -1.302637 -1.368629 0.183339 7 1 0 -2.848209 -1.404479 -1.343947 8 1 0 -2.969420 1.101671 -1.446216 9 1 0 -1.330032 2.422445 -0.069664 10 1 0 -0.031820 1.263310 1.703727 11 1 0 -1.767016 1.187611 2.166549 12 1 0 -1.676777 -1.083961 2.232813 13 1 0 0.084738 -0.997314 1.802933 14 1 0 -1.079632 -2.446706 0.125582 15 6 0 0.306206 -0.713087 -1.085952 16 6 0 0.289331 0.697483 -1.107688 17 6 0 1.410959 1.153042 -0.244879 18 8 0 2.073639 0.023537 0.281730 19 6 0 1.445307 -1.125171 -0.224854 20 8 0 1.922956 -2.195572 0.116940 21 8 0 1.862162 2.239040 0.081287 22 1 0 -0.032466 -1.359255 -1.900344 23 1 0 -0.071619 1.326201 -1.923517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204875 0.8784625 0.6743956 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4457235834 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.500669812227E-01 A.U. after 14 cycles Convg = 0.8865D-08 -V/T = 0.9997 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 0.001671064 0.000206532 -0.000536228 2 6 -0.001018018 0.000175338 0.000807650 3 6 0.002107424 -0.001377389 -0.001189436 4 6 -0.001905593 0.000407817 0.000207759 5 6 0.002796494 -0.001366273 0.000171830 6 6 -0.001931264 -0.001523713 -0.001162147 7 1 -0.000005581 0.000047303 -0.000061632 8 1 -0.000036734 -0.000094958 -0.000478413 9 1 -0.000073872 -0.000042979 -0.000493067 10 1 0.000026061 -0.000035717 -0.000046262 11 1 0.000300706 0.000569045 -0.000119018 12 1 -0.002050308 -0.000509187 0.000937699 13 1 -0.000923186 0.002439056 -0.001042684 14 1 0.000692179 0.000626420 0.000479366 15 6 0.002851803 0.000078515 -0.001572390 16 6 0.000157304 0.000914351 0.001936736 17 6 0.000031736 -0.000577329 0.000470743 18 8 -0.002287912 -0.004116523 0.001740528 19 6 -0.000769148 0.002797189 -0.000586406 20 8 0.000180246 0.000334155 -0.000134782 21 8 -0.000220752 0.000186533 0.000180122 22 1 -0.000083885 0.000920015 0.000582030 23 1 0.000491236 -0.000058202 -0.000091997 ------------------------------------------------------------------- Cartesian Forces: Max 0.004116523 RMS 0.001205586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003008961 RMS 0.000399683 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 27 28 29 30 31 32 Eigenvalues --- -0.06130 0.00123 0.00140 0.00593 0.00780 Eigenvalues --- 0.00834 0.00932 0.00936 0.01056 0.01182 Eigenvalues --- 0.01352 0.01530 0.01698 0.01770 0.01925 Eigenvalues --- 0.02270 0.02382 0.02472 0.02652 0.02793 Eigenvalues --- 0.02931 0.03031 0.03251 0.03321 0.03500 Eigenvalues --- 0.03700 0.04000 0.04636 0.05202 0.05366 Eigenvalues --- 0.05759 0.06311 0.07598 0.08316 0.09241 Eigenvalues --- 0.09705 0.10824 0.12098 0.13235 0.17051 Eigenvalues --- 0.18071 0.19226 0.21287 0.21983 0.25283 Eigenvalues --- 0.27477 0.28433 0.30149 0.31444 0.32315 Eigenvalues --- 0.33909 0.34504 0.35032 0.35214 0.35810 Eigenvalues --- 0.36872 0.41727 0.57493 0.63824 0.67023 Eigenvalues --- 0.77310 0.89291 1.212911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D109 D102 D110 1 0.46443 0.36547 0.20055 -0.19684 0.19640 D103 A48 D98 D95 D101 1 -0.18854 -0.18235 0.15335 0.14632 0.14520 RFO step: Lambda0=6.179230498D-06 Lambda=-3.61054436D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00924523 RMS(Int)= 0.00014335 Iteration 2 RMS(Cart)= 0.00012622 RMS(Int)= 0.00005543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63888 0.00001 0.00000 0.00026 0.00026 2.63914 R2 2.63592 0.00108 0.00000 0.00062 0.00062 2.63653 R3 2.07788 0.00005 0.00000 -0.00033 -0.00033 2.07756 R4 2.63560 -0.00033 0.00000 -0.00279 -0.00280 2.63280 R5 2.07718 0.00002 0.00000 0.00081 0.00081 2.07799 R6 2.80819 0.00146 0.00000 0.00682 0.00681 2.81500 R7 2.08321 -0.00011 0.00000 -0.00094 -0.00094 2.08226 R8 4.13973 -0.00084 0.00000 -0.00507 -0.00512 4.13461 R9 4.58096 -0.00062 0.00000 -0.01617 -0.01619 4.56477 R10 2.87841 -0.00036 0.00000 -0.00104 -0.00102 2.87739 R11 2.12532 0.00001 0.00000 0.00004 0.00004 2.12537 R12 2.12774 0.00002 0.00000 -0.00022 -0.00022 2.12752 R13 2.81888 0.00052 0.00000 -0.00164 -0.00160 2.81727 R14 2.12666 0.00026 0.00000 0.00081 0.00081 2.12747 R15 2.11957 0.00047 0.00000 0.00865 0.00872 2.12828 R16 2.08326 -0.00003 0.00000 0.00057 0.00057 2.08383 R17 4.06586 -0.00044 0.00000 -0.00125 -0.00127 4.06459 R18 4.61153 -0.00036 0.00000 -0.00394 -0.00388 4.60766 R19 5.50150 0.00054 0.00000 -0.04261 -0.04261 5.45889 R20 5.10993 0.00055 0.00000 -0.05580 -0.05569 5.05424 R21 4.62092 -0.00038 0.00000 -0.05829 -0.05828 4.56264 R22 5.22927 -0.00004 0.00000 -0.04763 -0.04758 5.18169 R23 2.66610 0.00080 0.00000 -0.00081 -0.00082 2.66528 R24 2.80855 0.00161 0.00000 0.00458 0.00451 2.81306 R25 2.06618 0.00012 0.00000 0.00075 0.00075 2.06692 R26 2.80929 0.00153 0.00000 -0.00231 -0.00231 2.80698 R27 2.06244 0.00067 0.00000 0.00167 0.00168 2.06412 R28 2.66729 0.00056 0.00000 -0.00467 -0.00467 2.66262 R29 2.30621 -0.00004 0.00000 0.00016 0.00016 2.30637 R30 2.65300 0.00301 0.00000 0.00960 0.00942 2.66242 R31 2.30727 0.00013 0.00000 0.00175 0.00159 2.30886 A1 2.06235 -0.00040 0.00000 -0.00270 -0.00271 2.05964 A2 2.10055 0.00027 0.00000 0.00214 0.00214 2.10268 A3 2.10733 0.00013 0.00000 0.00087 0.00088 2.10821 A4 2.05941 0.00045 0.00000 0.00386 0.00385 2.06325 A5 2.10439 -0.00034 0.00000 -0.00528 -0.00528 2.09912 A6 2.10875 -0.00013 0.00000 0.00097 0.00098 2.10972 A7 2.09083 -0.00011 0.00000 0.00049 0.00047 2.09129 A8 2.10068 0.00003 0.00000 0.00384 0.00382 2.10450 A9 1.62258 0.00011 0.00000 -0.00411 -0.00410 1.61848 A10 1.46997 -0.00004 0.00000 -0.00679 -0.00681 1.46316 A11 2.02196 0.00019 0.00000 0.00051 0.00048 2.02244 A12 1.73339 -0.00030 0.00000 -0.00441 -0.00441 1.72898 A13 2.18875 -0.00004 0.00000 -0.00159 -0.00160 2.18716 A14 1.70811 -0.00008 0.00000 -0.00365 -0.00366 1.70445 A15 1.40737 -0.00015 0.00000 -0.00190 -0.00186 1.40550 A16 1.97922 0.00004 0.00000 -0.00179 -0.00174 1.97749 A17 1.92230 -0.00012 0.00000 -0.00271 -0.00271 1.91959 A18 1.87839 0.00010 0.00000 0.00067 0.00063 1.87901 A19 1.91759 0.00008 0.00000 0.00164 0.00161 1.91920 A20 1.91138 -0.00026 0.00000 -0.00113 -0.00115 1.91024 A21 1.85008 0.00017 0.00000 0.00369 0.00370 1.85378 A22 1.98190 -0.00002 0.00000 0.00214 0.00204 1.98394 A23 1.91028 -0.00011 0.00000 0.00187 0.00151 1.91179 A24 1.89786 0.00017 0.00000 -0.00487 -0.00483 1.89302 A25 1.85139 0.00061 0.00000 0.02799 0.02799 1.87938 A26 1.93841 -0.00002 0.00000 -0.00424 -0.00421 1.93420 A27 1.88104 -0.00068 0.00000 -0.02375 -0.02374 1.85730 A28 2.08236 0.00014 0.00000 0.00494 0.00495 2.08731 A29 2.11156 -0.00034 0.00000 -0.00970 -0.00971 2.10185 A30 1.61396 -0.00004 0.00000 0.00118 0.00117 1.61513 A31 1.42506 -0.00006 0.00000 0.00543 0.00546 1.43052 A32 2.01942 0.00011 0.00000 0.00288 0.00288 2.02230 A33 1.76451 0.00004 0.00000 -0.00529 -0.00528 1.75923 A34 2.22558 0.00010 0.00000 -0.00560 -0.00567 2.21991 A35 1.68684 0.00022 0.00000 0.00827 0.00829 1.69513 A36 1.42400 0.00004 0.00000 -0.00005 0.00000 1.42401 A37 1.31640 -0.00024 0.00000 0.01189 0.01184 1.32823 A38 1.99072 -0.00011 0.00000 0.01486 0.01474 2.00546 A39 1.85159 0.00004 0.00000 0.01740 0.01738 1.86897 A40 2.14359 0.00008 0.00000 0.01796 0.01790 2.16148 A41 0.86183 0.00057 0.00000 0.00986 0.00993 0.87176 A42 0.91113 0.00028 0.00000 0.00899 0.00904 0.92017 A43 0.83944 0.00065 0.00000 0.01228 0.01232 0.85176 A44 0.83384 0.00011 0.00000 0.00701 0.00701 0.84086 A45 1.88049 -0.00018 0.00000 -0.00706 -0.00707 1.87343 A46 1.71816 -0.00016 0.00000 0.00168 0.00167 1.71983 A47 1.68302 -0.00014 0.00000 -0.00354 -0.00352 1.67950 A48 2.28876 -0.00003 0.00000 -0.00311 -0.00320 2.28556 A49 1.87058 0.00003 0.00000 -0.00177 -0.00179 1.86878 A50 2.18425 0.00022 0.00000 0.01068 0.01072 2.19497 A51 2.10029 -0.00007 0.00000 -0.00540 -0.00544 2.09485 A52 1.86738 0.00019 0.00000 0.00831 0.00831 1.87570 A53 1.76343 -0.00016 0.00000 -0.00816 -0.00819 1.75524 A54 1.86337 0.00030 0.00000 0.00331 0.00331 1.86668 A55 2.20363 -0.00040 0.00000 -0.00312 -0.00312 2.20051 A56 2.10231 0.00012 0.00000 0.00305 0.00304 2.10535 A57 1.90238 0.00019 0.00000 0.00115 0.00111 1.90349 A58 2.35570 0.00018 0.00000 0.00032 0.00035 2.35605 A59 2.02507 -0.00037 0.00000 -0.00150 -0.00147 2.02360 A60 1.73825 -0.00014 0.00000 -0.00002 0.00000 1.73825 A61 1.88601 -0.00017 0.00000 0.00001 0.00003 1.88604 A62 1.90205 -0.00035 0.00000 -0.00264 -0.00259 1.89946 A63 2.35338 -0.00005 0.00000 -0.00214 -0.00208 2.35129 A64 2.02776 0.00039 0.00000 0.00477 0.00467 2.03243 D1 -0.01076 0.00004 0.00000 0.00092 0.00093 -0.00982 D2 2.97589 -0.00009 0.00000 -0.00222 -0.00221 2.97367 D3 -2.98133 0.00001 0.00000 -0.00117 -0.00114 -2.98247 D4 0.00531 -0.00012 0.00000 -0.00431 -0.00429 0.00103 D5 0.61256 0.00001 0.00000 -0.00769 -0.00767 0.60489 D6 -2.93860 -0.00023 0.00000 -0.01223 -0.01218 -2.95078 D7 -1.20598 -0.00004 0.00000 -0.00316 -0.00315 -1.20913 D8 -1.63142 -0.00011 0.00000 -0.00565 -0.00562 -1.63704 D9 -2.70075 0.00006 0.00000 -0.00547 -0.00547 -2.70621 D10 0.03128 -0.00018 0.00000 -0.01001 -0.00997 0.02131 D11 1.76390 0.00000 0.00000 -0.00094 -0.00094 1.76295 D12 1.33846 -0.00006 0.00000 -0.00343 -0.00342 1.33504 D13 -0.60069 0.00019 0.00000 0.00462 0.00461 -0.59608 D14 2.94946 -0.00014 0.00000 -0.00903 -0.00906 2.94040 D15 1.18831 -0.00012 0.00000 -0.00289 -0.00290 1.18541 D16 1.63009 0.00008 0.00000 -0.00151 -0.00152 1.62857 D17 2.69626 0.00034 0.00000 0.00834 0.00836 2.70462 D18 -0.03678 0.00001 0.00000 -0.00530 -0.00532 -0.04209 D19 -1.79793 0.00003 0.00000 0.00083 0.00085 -1.79708 D20 -1.35614 0.00023 0.00000 0.00221 0.00222 -1.35392 D21 0.57980 -0.00019 0.00000 -0.00190 -0.00192 0.57789 D22 2.73677 -0.00015 0.00000 -0.00313 -0.00313 2.73365 D23 -1.53712 0.00005 0.00000 0.00019 0.00019 -1.53693 D24 -2.95257 0.00009 0.00000 0.01191 0.01190 -2.94068 D25 -0.79561 0.00013 0.00000 0.01068 0.01069 -0.78492 D26 1.21369 0.00032 0.00000 0.01401 0.01401 1.22769 D27 -1.14599 -0.00010 0.00000 0.00550 0.00547 -1.14052 D28 1.01098 -0.00006 0.00000 0.00427 0.00426 1.01524 D29 3.02028 0.00013 0.00000 0.00759 0.00758 3.02785 D30 -1.25889 0.00000 0.00000 0.00882 0.00883 -1.25007 D31 0.89807 0.00004 0.00000 0.00759 0.00762 0.90569 D32 2.90737 0.00023 0.00000 0.01092 0.01093 2.91830 D33 -0.99064 0.00027 0.00000 -0.00158 -0.00161 -0.99225 D34 -2.93709 -0.00005 0.00000 -0.00465 -0.00462 -2.94170 D35 1.11851 0.00013 0.00000 -0.00269 -0.00270 1.11581 D36 -0.82793 -0.00019 0.00000 -0.00576 -0.00571 -0.83365 D37 -3.10605 0.00024 0.00000 -0.00418 -0.00420 -3.11025 D38 1.23069 -0.00009 0.00000 -0.00725 -0.00721 1.22348 D39 -0.00041 0.00009 0.00000 -0.00602 -0.00599 -0.00640 D40 -2.06542 -0.00060 0.00000 -0.04401 -0.04398 -2.10940 D41 2.16706 0.00018 0.00000 -0.01371 -0.01367 2.15339 D42 -2.15995 0.00016 0.00000 -0.00242 -0.00242 -2.16237 D43 2.05822 -0.00053 0.00000 -0.04041 -0.04041 2.01782 D44 0.00752 0.00024 0.00000 -0.01011 -0.01010 -0.00258 D45 2.09788 0.00006 0.00000 -0.00715 -0.00715 2.09074 D46 0.03287 -0.00063 0.00000 -0.04514 -0.04513 -0.01226 D47 -2.01784 0.00015 0.00000 -0.01485 -0.01482 -2.03266 D48 -0.58106 -0.00001 0.00000 0.01000 0.00998 -0.57107 D49 2.94913 0.00032 0.00000 0.01723 0.01721 2.96634 D50 1.15100 0.00001 0.00000 0.00964 0.00961 1.16061 D51 1.21265 0.00010 0.00000 0.01828 0.01825 1.23090 D52 1.51761 0.00026 0.00000 0.03240 0.03247 1.55008 D53 -1.23539 0.00059 0.00000 0.03963 0.03970 -1.19569 D54 -3.03352 0.00028 0.00000 0.03204 0.03210 -3.00143 D55 -2.97187 0.00037 0.00000 0.04068 0.04073 -2.93113 D56 -2.72639 -0.00021 0.00000 0.01810 0.01807 -2.70832 D57 0.80380 0.00012 0.00000 0.02533 0.02530 0.82909 D58 -0.99433 -0.00019 0.00000 0.01774 0.01769 -0.97664 D59 -0.93268 -0.00009 0.00000 0.02638 0.02633 -0.90635 D60 -1.51374 -0.00011 0.00000 -0.00126 -0.00129 -1.51503 D61 -0.96428 0.00065 0.00000 0.01194 0.01212 -0.95216 D62 -1.52492 -0.00006 0.00000 -0.00163 -0.00167 -1.52659 D63 -1.91340 -0.00008 0.00000 -0.01132 -0.01153 -1.92493 D64 0.67929 -0.00003 0.00000 -0.00497 -0.00502 0.67428 D65 1.22875 0.00073 0.00000 0.00824 0.00839 1.23714 D66 0.66811 0.00002 0.00000 -0.00534 -0.00540 0.66271 D67 0.27963 0.00001 0.00000 -0.01502 -0.01526 0.26437 D68 2.70024 0.00030 0.00000 0.01251 0.01246 2.71270 D69 -3.03349 0.00106 0.00000 0.02571 0.02587 -3.00762 D70 2.68905 0.00035 0.00000 0.01214 0.01208 2.70113 D71 2.30057 0.00033 0.00000 0.00245 0.00222 2.30280 D72 2.52266 0.00021 0.00000 0.00254 0.00251 2.52516 D73 1.08385 0.00018 0.00000 -0.00231 -0.00228 1.08157 D74 3.02395 0.00010 0.00000 -0.00556 -0.00556 3.01839 D75 0.41922 0.00007 0.00000 -0.00198 -0.00202 0.41720 D76 -1.01958 0.00004 0.00000 -0.00682 -0.00682 -1.02640 D77 0.92051 -0.00004 0.00000 -0.01007 -0.01009 0.91042 D78 -1.63844 -0.00012 0.00000 -0.00609 -0.00612 -1.64456 D79 -3.07724 -0.00015 0.00000 -0.01094 -0.01091 -3.08815 D80 -1.13715 -0.00023 0.00000 -0.01419 -0.01419 -1.15133 D81 -0.58103 -0.00011 0.00000 0.00732 0.00730 -0.57373 D82 1.30695 -0.00025 0.00000 -0.00031 -0.00031 1.30663 D83 -1.31433 -0.00040 0.00000 -0.01144 -0.01142 -1.32576 D84 -3.04334 0.00053 0.00000 0.01254 0.01252 -3.03081 D85 -1.15536 0.00039 0.00000 0.00491 0.00491 -1.15045 D86 2.50655 0.00024 0.00000 -0.00622 -0.00620 2.50034 D87 2.13391 0.00005 0.00000 0.00493 0.00493 2.13885 D88 -2.26130 -0.00010 0.00000 -0.00270 -0.00268 -2.26398 D89 1.40061 -0.00025 0.00000 -0.01383 -0.01379 1.38682 D90 0.42367 -0.00085 0.00000 -0.01610 -0.01627 0.40740 D91 1.15233 -0.00023 0.00000 -0.00165 -0.00165 1.15069 D92 2.40253 -0.00059 0.00000 -0.00236 -0.00228 2.40026 D93 -0.05403 -0.00029 0.00000 0.00352 0.00352 -0.05051 D94 1.82264 -0.00027 0.00000 -0.00084 -0.00086 1.82178 D95 -1.81938 -0.00015 0.00000 0.00700 0.00699 -1.81239 D96 -0.88521 -0.00039 0.00000 -0.00371 -0.00371 -0.88892 D97 0.99146 -0.00037 0.00000 -0.00808 -0.00810 0.98336 D98 -2.65056 -0.00025 0.00000 -0.00024 -0.00025 -2.65081 D99 -1.88812 -0.00005 0.00000 0.00524 0.00523 -1.88289 D100 -0.01146 -0.00003 0.00000 0.00087 0.00085 -0.01061 D101 2.62971 0.00009 0.00000 0.00871 0.00870 2.63841 D102 1.78073 -0.00034 0.00000 0.00101 0.00101 1.78174 D103 -2.62579 -0.00033 0.00000 -0.00335 -0.00337 -2.62916 D104 0.01538 -0.00020 0.00000 0.00449 0.00448 0.01985 D105 -1.92375 0.00016 0.00000 0.00538 0.00541 -1.91834 D106 1.21662 0.00012 0.00000 0.00619 0.00622 1.22284 D107 0.02430 -0.00009 0.00000 -0.00212 -0.00210 0.02221 D108 -3.11851 -0.00013 0.00000 -0.00131 -0.00129 -3.11980 D109 2.66900 0.00029 0.00000 0.00761 0.00760 2.67659 D110 -0.47382 0.00025 0.00000 0.00841 0.00841 -0.46541 D111 1.94465 0.00037 0.00000 0.00745 0.00744 1.95209 D112 -1.20614 0.00032 0.00000 0.00468 0.00468 -1.20147 D113 -0.00487 0.00013 0.00000 0.00053 0.00055 -0.00431 D114 3.12752 0.00008 0.00000 -0.00224 -0.00221 3.12531 D115 -2.68103 0.00020 0.00000 -0.00462 -0.00464 -2.68568 D116 0.45136 0.00015 0.00000 -0.00739 -0.00741 0.44395 D117 -1.12928 0.00031 0.00000 0.00272 0.00278 -1.12650 D118 0.02014 -0.00019 0.00000 -0.00184 -0.00185 0.01830 D119 2.01956 0.00034 0.00000 0.00490 0.00494 2.02451 D120 -3.11420 -0.00015 0.00000 0.00034 0.00032 -3.11388 D121 -0.02729 0.00017 0.00000 0.00242 0.00241 -0.02488 D122 3.11527 0.00020 0.00000 0.00179 0.00178 3.11704 Item Value Threshold Converged? Maximum Force 0.003009 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.082663 0.001800 NO RMS Displacement 0.009256 0.001200 NO Predicted change in Energy=-1.835288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023958 0.716952 -0.985426 2 6 0 1.423588 -0.489386 -0.406240 3 6 0 0.437134 -1.348838 0.072617 4 6 0 -0.807186 -0.788685 0.670028 5 6 0 -1.246863 0.520426 0.028644 6 6 0 -0.342913 0.986071 -1.061605 7 1 0 1.752778 1.353143 -1.507684 8 1 0 2.472811 -0.812794 -0.467217 9 1 0 0.686369 -2.382483 0.361781 10 1 0 -1.637567 -1.544682 0.607766 11 1 0 -0.614758 -0.622704 1.766808 12 1 0 -1.283860 1.329187 0.810937 13 1 0 -2.300062 0.395830 -0.350385 14 1 0 -0.712833 1.831606 -1.665102 15 6 0 -0.660814 -0.550727 -2.532494 16 6 0 -0.309954 -1.780640 -1.937976 17 6 0 -1.578338 -2.481838 -1.612537 18 8 0 -2.664299 -1.674147 -2.004456 19 6 0 -2.147554 -0.500131 -2.587246 20 8 0 -2.965450 0.303658 -3.008862 21 8 0 -1.865955 -3.557840 -1.113476 22 1 0 -0.067033 -0.005716 -3.271897 23 1 0 0.606884 -2.345354 -2.121271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396572 0.000000 3 C 2.394015 1.393217 0.000000 4 C 2.891463 2.494851 1.489632 0.000000 5 C 2.494712 2.887932 2.516333 1.522649 0.000000 6 C 1.395193 2.393115 2.710486 2.522669 1.490836 7 H 1.099396 2.171741 3.395434 3.985382 3.471536 8 H 2.169756 1.099628 2.173188 3.471640 3.982378 9 H 3.396385 2.171903 1.101887 2.205882 3.503605 10 H 3.838876 3.393012 2.151540 1.124696 2.180070 11 H 3.472011 2.982409 2.122270 1.125835 2.174285 12 H 2.987938 3.481235 3.267836 2.175420 1.125808 13 H 3.399339 3.827831 3.273383 2.161711 1.126239 14 H 2.172753 3.396474 3.802278 3.511077 2.207523 15 C 2.615126 2.978162 2.937528 3.214684 2.837296 16 C 2.987414 2.649287 2.187939 2.834237 3.168643 17 C 4.171028 3.799550 2.861041 2.944749 3.437578 18 O 4.512097 4.546292 3.746858 3.374281 3.310403 19 C 3.755743 4.184490 3.804705 3.534074 2.948841 20 O 4.492269 5.163933 4.878917 4.402901 3.496708 21 O 5.161574 4.553756 3.404515 3.459783 4.280184 22 H 2.634476 3.266172 3.639222 4.086519 3.544348 23 H 3.292691 2.655740 2.415575 3.494876 4.033759 6 7 8 9 10 6 C 0.000000 7 H 2.173856 0.000000 8 H 3.393746 2.508447 0.000000 9 H 3.799026 4.311268 2.518439 0.000000 10 H 3.296610 4.936290 4.311202 2.482559 0.000000 11 H 3.265268 4.497944 3.815768 2.600740 1.799877 12 H 2.123563 3.820699 4.509361 4.226113 2.902673 13 H 2.164405 4.322187 4.924910 4.140648 2.263302 14 H 1.102715 2.516534 4.310001 4.881042 4.173774 15 C 2.150888 3.240429 3.762134 3.680633 3.435583 16 C 2.902379 3.776323 3.292969 2.577549 2.880805 17 C 3.722391 5.080788 4.528717 3.006110 2.410709 18 O 3.654389 5.377902 5.430924 4.162667 2.809741 19 C 2.791613 4.451142 5.093138 4.502347 3.399894 20 O 3.336944 5.061287 6.105825 5.649103 4.273129 21 O 4.792648 6.112969 5.174729 3.173674 2.658504 22 H 2.438267 2.875875 3.868904 4.406842 4.459460 23 H 3.622623 3.920261 2.926827 2.484602 3.623021 11 12 13 14 15 11 H 0.000000 12 H 2.274042 0.000000 13 H 2.891395 1.803467 0.000000 14 H 4.220339 2.590225 2.511818 0.000000 15 C 4.300151 3.885973 2.888720 2.535860 0.000000 16 C 3.893475 4.263337 3.349328 3.644873 1.410404 17 C 3.975529 4.525909 3.224110 4.399735 2.327523 18 O 4.419115 4.341896 2.674588 4.026622 2.356873 19 C 4.617604 3.954746 2.414446 2.888905 1.488608 20 O 5.402862 4.297711 2.742031 3.035556 2.503646 21 O 4.298436 5.284433 4.049971 5.538964 3.536766 22 H 5.105803 4.464546 3.699039 2.524798 1.093769 23 H 4.424600 5.067051 4.370407 4.404173 2.235363 16 17 18 19 20 16 C 0.000000 17 C 1.485391 0.000000 18 O 2.357690 1.408999 0.000000 19 C 2.331958 2.280620 1.408894 0.000000 20 O 3.541574 3.410688 2.238578 1.221798 0.000000 21 O 2.501876 1.220478 2.231479 3.406007 4.439881 22 H 2.233542 3.341961 3.337044 2.245386 2.926725 23 H 1.092287 2.247806 3.341377 3.347970 4.535046 21 22 23 21 O 0.000000 22 H 4.529072 0.000000 23 H 2.932696 2.692956 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 -2.267814 -0.798081 -0.635321 2 6 0 -2.336228 0.595649 -0.692331 3 6 0 -1.441602 1.331278 0.081973 4 6 0 -1.012392 0.813349 1.411083 5 6 0 -0.927394 -0.705909 1.466671 6 6 0 -1.297849 -1.373388 0.186113 7 1 0 -2.848665 -1.413991 -1.336703 8 1 0 -2.973694 1.089201 -1.440143 9 1 0 -1.329609 2.416852 -0.070156 10 1 0 -0.022671 1.264042 1.697906 11 1 0 -1.755886 1.175399 2.175047 12 1 0 -1.618976 -1.092678 2.266402 13 1 0 0.115125 -0.993530 1.781062 14 1 0 -1.086450 -2.454096 0.128126 15 6 0 0.306585 -0.718991 -1.088202 16 6 0 0.278314 0.690973 -1.109235 17 6 0 1.395023 1.159446 -0.249072 18 8 0 2.070562 0.040812 0.277790 19 6 0 1.451595 -1.120353 -0.225756 20 8 0 1.937394 -2.187960 0.116306 21 8 0 1.836441 2.250569 0.073678 22 1 0 -0.027793 -1.377163 -1.895254 23 1 0 -0.095969 1.314776 -1.924018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194081 0.8815440 0.6758159 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6230557536 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.501975110362E-01 A.U. after 14 cycles Convg = 0.5140D-08 -V/T = 0.9997 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 0.000315963 -0.000186643 0.000551441 2 6 0.000886176 0.000671240 0.000378971 3 6 -0.001128648 -0.000283272 -0.000209962 4 6 0.001138840 -0.000100965 -0.000518691 5 6 -0.002206711 -0.002205123 -0.000141328 6 6 -0.000967139 0.000526029 -0.000026585 7 1 0.000009303 -0.000034921 -0.000056047 8 1 -0.000159545 -0.000306353 -0.000217721 9 1 0.000165349 -0.000039476 0.000015119 10 1 0.000050340 0.000251741 0.000352186 11 1 0.000336665 0.000235298 -0.000211904 12 1 0.000529762 -0.000266569 -0.000361309 13 1 0.001017544 0.002351549 -0.000831984 14 1 -0.000042587 0.000169380 0.000438250 15 6 0.000243211 0.000438104 -0.001121725 16 6 0.001959559 0.000567318 0.000778700 17 6 0.000156631 -0.001110247 -0.000272568 18 8 -0.002551405 0.001047599 -0.000677752 19 6 -0.001433239 0.001300657 -0.000273476 20 8 0.001729674 -0.002542699 0.001283294 21 8 -0.000016824 -0.000477999 0.000584060 22 1 0.000124786 0.000145365 0.000895949 23 1 -0.000157706 -0.000150012 -0.000356920 ------------------------------------------------------------------- Cartesian Forces: Max 0.002551405 RMS 0.000904959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002345791 RMS 0.000316109 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 26 27 28 29 31 32 33 Eigenvalues --- -0.06200 -0.00179 0.00318 0.00600 0.00782 Eigenvalues --- 0.00834 0.00924 0.00953 0.01081 0.01182 Eigenvalues --- 0.01345 0.01546 0.01698 0.01918 0.02099 Eigenvalues --- 0.02272 0.02422 0.02476 0.02666 0.02785 Eigenvalues --- 0.02881 0.03046 0.03251 0.03318 0.03518 Eigenvalues --- 0.03728 0.04018 0.04637 0.05208 0.05420 Eigenvalues --- 0.05784 0.06335 0.07610 0.08364 0.09267 Eigenvalues --- 0.09740 0.10830 0.12103 0.13252 0.17101 Eigenvalues --- 0.18164 0.19685 0.21458 0.22202 0.25317 Eigenvalues --- 0.27502 0.28468 0.30205 0.31497 0.32316 Eigenvalues --- 0.33923 0.34515 0.35046 0.35218 0.35813 Eigenvalues --- 0.36881 0.41760 0.57507 0.63820 0.67055 Eigenvalues --- 0.77335 0.89749 1.213151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D109 D110 D102 1 0.45913 0.36773 0.19775 0.19438 -0.19268 D103 A48 D98 D95 D101 1 -0.18625 -0.18365 0.15844 0.15261 0.14918 RFO step: Lambda0=7.871620415D-07 Lambda=-1.84871634D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.01560750 RMS(Int)= 0.00018494 Iteration 2 RMS(Cart)= 0.00017890 RMS(Int)= 0.00011081 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63914 -0.00018 0.00000 -0.00089 -0.00102 2.63811 R2 2.63653 0.00060 0.00000 0.00339 0.00335 2.63988 R3 2.07756 0.00001 0.00000 0.00002 0.00002 2.07758 R4 2.63280 0.00030 0.00000 0.00036 0.00028 2.63307 R5 2.07799 -0.00005 0.00000 -0.00051 -0.00051 2.07748 R6 2.81500 -0.00048 0.00000 -0.00569 -0.00566 2.80934 R7 2.08226 0.00008 0.00000 0.00004 0.00004 2.08231 R8 4.13461 -0.00012 0.00000 0.00429 0.00414 4.13874 R9 4.56477 0.00001 0.00000 -0.00102 -0.00097 4.56380 R10 2.87739 0.00004 0.00000 0.00264 0.00266 2.88005 R11 2.12537 -0.00023 0.00000 -0.00051 -0.00051 2.12486 R12 2.12752 -0.00011 0.00000 -0.00023 -0.00023 2.12729 R13 2.81727 -0.00047 0.00000 -0.00407 -0.00413 2.81314 R14 2.12747 -0.00046 0.00000 -0.00311 -0.00311 2.12435 R15 2.12828 -0.00075 0.00000 -0.00314 -0.00304 2.12525 R16 2.08383 -0.00010 0.00000 0.00071 0.00071 2.08453 R17 4.06459 -0.00006 0.00000 -0.02850 -0.02862 4.03597 R18 4.60766 -0.00019 0.00000 -0.03181 -0.03167 4.57598 R19 5.45889 -0.00018 0.00000 -0.08684 -0.08686 5.37203 R20 5.05424 0.00032 0.00000 -0.03604 -0.03598 5.01826 R21 4.56264 0.00004 0.00000 -0.08549 -0.08530 4.47734 R22 5.18169 -0.00073 0.00000 -0.08108 -0.08098 5.10071 R23 2.66528 0.00052 0.00000 -0.00044 -0.00023 2.66505 R24 2.81306 0.00052 0.00000 0.00074 0.00060 2.81366 R25 2.06692 -0.00033 0.00000 -0.00047 -0.00041 2.06651 R26 2.80698 0.00148 0.00000 0.00009 0.00010 2.80708 R27 2.06412 -0.00001 0.00000 -0.00042 -0.00033 2.06379 R28 2.66262 0.00173 0.00000 0.00927 0.00919 2.67181 R29 2.30637 0.00066 0.00000 0.00005 0.00005 2.30642 R30 2.66242 0.00000 0.00000 -0.01055 -0.01074 2.65169 R31 2.30886 -0.00235 0.00000 -0.00047 -0.00072 2.30814 A1 2.05964 0.00016 0.00000 0.00237 0.00230 2.06193 A2 2.10268 -0.00008 0.00000 -0.00101 -0.00097 2.10171 A3 2.10821 -0.00009 0.00000 -0.00150 -0.00147 2.10674 A4 2.06325 -0.00026 0.00000 -0.00483 -0.00495 2.05830 A5 2.09912 0.00036 0.00000 0.00483 0.00488 2.10399 A6 2.10972 -0.00010 0.00000 -0.00042 -0.00037 2.10936 A7 2.09129 -0.00007 0.00000 -0.00279 -0.00269 2.08861 A8 2.10450 -0.00012 0.00000 0.00105 0.00096 2.10546 A9 1.61848 0.00015 0.00000 -0.00961 -0.00964 1.60884 A10 1.46316 0.00015 0.00000 -0.01973 -0.01967 1.44349 A11 2.02244 0.00013 0.00000 0.00361 0.00360 2.02603 A12 1.72898 -0.00002 0.00000 0.01115 0.01107 1.74005 A13 2.18716 -0.00002 0.00000 0.01419 0.01390 2.20106 A14 1.70445 0.00000 0.00000 -0.00624 -0.00620 1.69825 A15 1.40550 -0.00004 0.00000 0.00271 0.00278 1.40829 A16 1.97749 0.00037 0.00000 0.00764 0.00734 1.98483 A17 1.91959 0.00007 0.00000 -0.00126 -0.00115 1.91845 A18 1.87901 -0.00024 0.00000 -0.00416 -0.00408 1.87493 A19 1.91920 -0.00028 0.00000 -0.00441 -0.00441 1.91479 A20 1.91024 -0.00002 0.00000 -0.00263 -0.00243 1.90780 A21 1.85378 0.00009 0.00000 0.00467 0.00462 1.85839 A22 1.98394 -0.00023 0.00000 -0.00910 -0.00929 1.97465 A23 1.91179 0.00003 0.00000 0.00126 0.00123 1.91302 A24 1.89302 0.00049 0.00000 0.00672 0.00677 1.89979 A25 1.87938 -0.00030 0.00000 -0.00620 -0.00610 1.87328 A26 1.93420 -0.00002 0.00000 -0.00191 -0.00187 1.93233 A27 1.85730 0.00004 0.00000 0.01046 0.01035 1.86765 A28 2.08731 0.00000 0.00000 0.00676 0.00684 2.09415 A29 2.10185 0.00004 0.00000 -0.00627 -0.00651 2.09534 A30 1.61513 -0.00003 0.00000 0.00761 0.00762 1.62275 A31 1.43052 -0.00002 0.00000 0.01551 0.01563 1.44615 A32 2.02230 -0.00010 0.00000 -0.00789 -0.00787 2.01443 A33 1.75923 0.00005 0.00000 -0.00945 -0.00957 1.74966 A34 2.21991 -0.00001 0.00000 -0.00822 -0.00860 2.21131 A35 1.69513 0.00012 0.00000 0.02024 0.02035 1.71548 A36 1.42401 0.00018 0.00000 0.00720 0.00734 1.43135 A37 1.32823 0.00000 0.00000 0.01601 0.01584 1.34407 A38 2.00546 0.00034 0.00000 0.02066 0.02046 2.02592 A39 1.86897 0.00014 0.00000 0.02597 0.02594 1.89491 A40 2.16148 -0.00006 0.00000 0.02897 0.02893 2.19042 A41 0.87176 0.00031 0.00000 0.01197 0.01203 0.88379 A42 0.92017 -0.00029 0.00000 0.01440 0.01457 0.93474 A43 0.85176 -0.00053 0.00000 0.00883 0.00877 0.86053 A44 0.84086 -0.00022 0.00000 0.01305 0.01315 0.85400 A45 1.87343 -0.00004 0.00000 0.00737 0.00716 1.88059 A46 1.71983 -0.00009 0.00000 0.01544 0.01547 1.73530 A47 1.67950 0.00005 0.00000 0.01722 0.01717 1.69667 A48 2.28556 -0.00014 0.00000 -0.00562 -0.00588 2.27969 A49 1.86878 0.00001 0.00000 -0.00204 -0.00213 1.86666 A50 2.19497 -0.00002 0.00000 0.00048 0.00049 2.19546 A51 2.09485 0.00007 0.00000 -0.00814 -0.00822 2.08663 A52 1.87570 -0.00008 0.00000 -0.00573 -0.00590 1.86980 A53 1.75524 0.00011 0.00000 -0.00214 -0.00211 1.75313 A54 1.86668 -0.00014 0.00000 -0.00015 -0.00015 1.86653 A55 2.20051 0.00009 0.00000 0.00260 0.00271 2.20322 A56 2.10535 0.00001 0.00000 0.00284 0.00268 2.10803 A57 1.90349 -0.00014 0.00000 -0.00051 -0.00062 1.90287 A58 2.35605 -0.00010 0.00000 -0.00013 -0.00008 2.35597 A59 2.02360 0.00024 0.00000 0.00065 0.00070 2.02430 A60 1.73825 -0.00032 0.00000 0.01009 0.00991 1.74816 A61 1.88604 -0.00040 0.00000 -0.00323 -0.00313 1.88291 A62 1.89946 0.00067 0.00000 0.00573 0.00579 1.90525 A63 2.35129 -0.00012 0.00000 -0.00667 -0.00663 2.34466 A64 2.03243 -0.00055 0.00000 0.00094 0.00082 2.03326 D1 -0.00982 -0.00005 0.00000 -0.01422 -0.01422 -0.02404 D2 2.97367 -0.00012 0.00000 -0.01732 -0.01733 2.95634 D3 -2.98247 -0.00001 0.00000 -0.01312 -0.01311 -2.99558 D4 0.00103 -0.00008 0.00000 -0.01622 -0.01623 -0.01520 D5 0.60489 0.00003 0.00000 0.00386 0.00378 0.60867 D6 -2.95078 -0.00014 0.00000 -0.01827 -0.01825 -2.96903 D7 -1.20913 -0.00001 0.00000 0.00907 0.00908 -1.20006 D8 -1.63704 0.00006 0.00000 0.00223 0.00227 -1.63478 D9 -2.70621 0.00000 0.00000 0.00281 0.00273 -2.70349 D10 0.02131 -0.00017 0.00000 -0.01933 -0.01931 0.00200 D11 1.76295 -0.00004 0.00000 0.00801 0.00802 1.77097 D12 1.33504 0.00002 0.00000 0.00117 0.00121 1.33625 D13 -0.59608 0.00002 0.00000 0.00396 0.00401 -0.59207 D14 2.94040 0.00016 0.00000 -0.00227 -0.00228 2.93812 D15 1.18541 0.00008 0.00000 0.01074 0.01071 1.19612 D16 1.62857 0.00007 0.00000 0.00741 0.00735 1.63592 D17 2.70462 0.00005 0.00000 0.00658 0.00664 2.71126 D18 -0.04209 0.00018 0.00000 0.00036 0.00036 -0.04174 D19 -1.79708 0.00011 0.00000 0.01337 0.01334 -1.78374 D20 -1.35392 0.00010 0.00000 0.01003 0.00998 -1.34394 D21 0.57789 0.00029 0.00000 0.02454 0.02462 0.60250 D22 2.73365 0.00024 0.00000 0.02334 0.02328 2.75692 D23 -1.53693 0.00024 0.00000 0.02592 0.02590 -1.51103 D24 -2.94068 0.00010 0.00000 0.03001 0.03012 -2.91055 D25 -0.78492 0.00005 0.00000 0.02881 0.02879 -0.75613 D26 1.22769 0.00006 0.00000 0.03139 0.03140 1.25910 D27 -1.14052 0.00013 0.00000 0.02983 0.02999 -1.11053 D28 1.01524 0.00008 0.00000 0.02863 0.02865 1.04389 D29 3.02785 0.00009 0.00000 0.03120 0.03127 3.05912 D30 -1.25007 0.00015 0.00000 0.04461 0.04486 -1.20521 D31 0.90569 0.00010 0.00000 0.04341 0.04352 0.94921 D32 2.91830 0.00010 0.00000 0.04599 0.04614 2.96444 D33 -0.99225 -0.00008 0.00000 -0.02651 -0.02651 -1.01876 D34 -2.94170 0.00005 0.00000 -0.02359 -0.02358 -2.96528 D35 1.11581 -0.00012 0.00000 -0.02975 -0.02972 1.08609 D36 -0.83365 0.00001 0.00000 -0.02683 -0.02679 -0.86043 D37 -3.11025 0.00001 0.00000 -0.02493 -0.02495 -3.13520 D38 1.22348 0.00014 0.00000 -0.02201 -0.02202 1.20146 D39 -0.00640 -0.00026 0.00000 -0.03474 -0.03472 -0.04112 D40 -2.10940 0.00026 0.00000 -0.02161 -0.02165 -2.13105 D41 2.15339 -0.00007 0.00000 -0.03848 -0.03853 2.11486 D42 -2.16237 -0.00040 0.00000 -0.03526 -0.03516 -2.19753 D43 2.01782 0.00012 0.00000 -0.02213 -0.02209 1.99572 D44 -0.00258 -0.00021 0.00000 -0.03900 -0.03897 -0.04156 D45 2.09074 -0.00033 0.00000 -0.03685 -0.03680 2.05394 D46 -0.01226 0.00018 0.00000 -0.02372 -0.02374 -0.03600 D47 -2.03266 -0.00015 0.00000 -0.04059 -0.04062 -2.07327 D48 -0.57107 0.00020 0.00000 0.02423 0.02416 -0.54691 D49 2.96634 0.00033 0.00000 0.04521 0.04511 3.01145 D50 1.16061 0.00020 0.00000 0.02945 0.02929 1.18990 D51 1.23090 0.00017 0.00000 0.04692 0.04677 1.27766 D52 1.55008 -0.00012 0.00000 0.01557 0.01558 1.56566 D53 -1.19569 0.00001 0.00000 0.03656 0.03653 -1.15916 D54 -3.00143 -0.00013 0.00000 0.02079 0.02071 -2.98072 D55 -2.93113 -0.00015 0.00000 0.03827 0.03818 -2.89295 D56 -2.70832 -0.00026 0.00000 0.02350 0.02344 -2.68488 D57 0.82909 -0.00013 0.00000 0.04448 0.04439 0.87349 D58 -0.97664 -0.00026 0.00000 0.02872 0.02857 -0.94807 D59 -0.90635 -0.00029 0.00000 0.04619 0.04605 -0.86030 D60 -1.51503 0.00011 0.00000 -0.00202 -0.00194 -1.51697 D61 -0.95216 0.00020 0.00000 0.01291 0.01321 -0.93895 D62 -1.52659 0.00024 0.00000 0.00286 0.00305 -1.52354 D63 -1.92493 0.00068 0.00000 -0.01103 -0.01129 -1.93622 D64 0.67428 0.00015 0.00000 -0.01012 -0.01023 0.66404 D65 1.23714 0.00024 0.00000 0.00481 0.00492 1.24206 D66 0.66271 0.00028 0.00000 -0.00524 -0.00524 0.65747 D67 0.26437 0.00072 0.00000 -0.01913 -0.01958 0.24479 D68 2.71270 -0.00019 0.00000 -0.01248 -0.01253 2.70017 D69 -3.00762 -0.00010 0.00000 0.00245 0.00262 -3.00500 D70 2.70113 -0.00006 0.00000 -0.00761 -0.00754 2.69359 D71 2.30280 0.00038 0.00000 -0.02149 -0.02188 2.28092 D72 2.52516 0.00003 0.00000 0.00025 0.00021 2.52537 D73 1.08157 0.00001 0.00000 -0.02266 -0.02272 1.05885 D74 3.01839 -0.00003 0.00000 -0.01675 -0.01675 3.00164 D75 0.41720 0.00003 0.00000 -0.00705 -0.00711 0.41009 D76 -1.02640 0.00001 0.00000 -0.02997 -0.03003 -1.05643 D77 0.91042 -0.00003 0.00000 -0.02406 -0.02407 0.88635 D78 -1.64456 0.00008 0.00000 -0.00223 -0.00219 -1.64675 D79 -3.08815 0.00006 0.00000 -0.02514 -0.02512 -3.11327 D80 -1.15133 0.00003 0.00000 -0.01923 -0.01915 -1.17049 D81 -0.57373 -0.00015 0.00000 0.01166 0.01164 -0.56209 D82 1.30663 -0.00022 0.00000 0.00383 0.00396 1.31059 D83 -1.32576 -0.00002 0.00000 -0.02125 -0.02117 -1.34693 D84 -3.03081 -0.00037 0.00000 0.01493 0.01481 -3.01601 D85 -1.15045 -0.00044 0.00000 0.00710 0.00713 -1.14332 D86 2.50034 -0.00024 0.00000 -0.01797 -0.01800 2.48234 D87 2.13885 0.00033 0.00000 0.01608 0.01605 2.15490 D88 -2.26398 0.00026 0.00000 0.00824 0.00837 -2.25560 D89 1.38682 0.00046 0.00000 -0.01683 -0.01676 1.37006 D90 0.40740 0.00002 0.00000 -0.02863 -0.02889 0.37851 D91 1.15069 -0.00008 0.00000 -0.01249 -0.01262 1.13806 D92 2.40026 -0.00039 0.00000 -0.00447 -0.00438 2.39588 D93 -0.05051 -0.00014 0.00000 0.02397 0.02403 -0.02648 D94 1.82178 -0.00010 0.00000 0.01910 0.01914 1.84091 D95 -1.81239 -0.00020 0.00000 0.03068 0.03072 -1.78167 D96 -0.88892 0.00007 0.00000 0.00564 0.00556 -0.88336 D97 0.98336 0.00011 0.00000 0.00077 0.00067 0.98403 D98 -2.65081 0.00001 0.00000 0.01235 0.01225 -2.63855 D99 -1.88289 -0.00003 0.00000 0.00452 0.00460 -1.87829 D100 -0.01061 0.00001 0.00000 -0.00035 -0.00029 -0.01090 D101 2.63841 -0.00008 0.00000 0.01122 0.01129 2.64970 D102 1.78174 -0.00016 0.00000 0.02584 0.02589 1.80763 D103 -2.62916 -0.00013 0.00000 0.02098 0.02100 -2.60816 D104 0.01985 -0.00022 0.00000 0.03255 0.03258 0.05244 D105 -1.91834 0.00010 0.00000 -0.00824 -0.00812 -1.92646 D106 1.22284 0.00017 0.00000 -0.00169 -0.00159 1.22125 D107 0.02221 0.00003 0.00000 0.00516 0.00510 0.02730 D108 -3.11980 0.00010 0.00000 0.01171 0.01162 -3.10818 D109 2.67659 0.00012 0.00000 -0.01176 -0.01165 2.66495 D110 -0.46541 0.00019 0.00000 -0.00521 -0.00512 -0.47053 D111 1.95209 -0.00012 0.00000 -0.01161 -0.01175 1.94034 D112 -1.20147 0.00009 0.00000 -0.01117 -0.01127 -1.21274 D113 -0.00431 -0.00003 0.00000 -0.00441 -0.00440 -0.00872 D114 3.12531 0.00018 0.00000 -0.00398 -0.00392 3.12139 D115 -2.68568 0.00003 0.00000 -0.01521 -0.01529 -2.70097 D116 0.44395 0.00023 0.00000 -0.01477 -0.01481 0.42914 D117 -1.12650 0.00023 0.00000 0.02626 0.02630 -1.10020 D118 0.01830 0.00004 0.00000 0.00762 0.00755 0.02585 D119 2.02451 0.00008 0.00000 0.02592 0.02592 2.05043 D120 -3.11388 -0.00012 0.00000 0.00728 0.00717 -3.10671 D121 -0.02488 -0.00004 0.00000 -0.00788 -0.00780 -0.03268 D122 3.11704 -0.00009 0.00000 -0.01308 -0.01301 3.10403 Item Value Threshold Converged? Maximum Force 0.002346 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.070976 0.001800 NO RMS Displacement 0.015601 0.001200 NO Predicted change in Energy=-2.229562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030127 0.706719 -0.978418 2 6 0 1.423409 -0.504000 -0.405369 3 6 0 0.428179 -1.351721 0.076654 4 6 0 -0.804083 -0.774248 0.675106 5 6 0 -1.255292 0.523955 0.016452 6 6 0 -0.336693 0.983244 -1.061187 7 1 0 1.763862 1.343109 -1.493523 8 1 0 2.467227 -0.841996 -0.474553 9 1 0 0.663957 -2.390008 0.360509 10 1 0 -1.637594 -1.528041 0.637830 11 1 0 -0.593068 -0.585146 1.764572 12 1 0 -1.302780 1.341217 0.786882 13 1 0 -2.298042 0.386133 -0.381640 14 1 0 -0.691050 1.846544 -1.649360 15 6 0 -0.670054 -0.540808 -2.519792 16 6 0 -0.305949 -1.775101 -1.942868 17 6 0 -1.566863 -2.493590 -1.625984 18 8 0 -2.664642 -1.685726 -2.001805 19 6 0 -2.157717 -0.507749 -2.571366 20 8 0 -2.979753 0.291941 -2.991612 21 8 0 -1.842938 -3.580709 -1.144746 22 1 0 -0.092048 0.011756 -3.265741 23 1 0 0.619888 -2.324867 -2.125333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396029 0.000000 3 C 2.390124 1.393363 0.000000 4 C 2.879536 2.490417 1.486636 0.000000 5 C 2.499261 2.900010 2.521082 1.524055 0.000000 6 C 1.396966 2.395820 2.707724 2.514347 1.488649 7 H 1.099406 2.170668 3.392877 3.972467 3.473662 8 H 2.172017 1.099356 2.172871 3.468108 3.995504 9 H 3.393600 2.172639 1.101909 2.205627 3.506147 10 H 3.837075 3.392148 2.147889 1.124427 2.177832 11 H 3.439138 2.963344 2.116518 1.125711 2.173607 12 H 2.993547 3.501199 3.279109 2.176324 1.124160 13 H 3.396413 3.826499 3.265340 2.166820 1.124633 14 H 2.170671 3.397574 3.802722 3.504920 2.200577 15 C 2.612044 2.975690 2.933467 3.206218 2.812251 16 C 2.979043 2.640129 2.190129 2.846688 3.166361 17 C 4.172011 3.793428 2.860600 2.972034 3.449674 18 O 4.519118 4.545025 3.741269 3.385015 3.307918 19 C 3.764938 4.185215 3.796203 3.527453 2.928410 20 O 4.506010 5.168173 4.871333 4.394897 3.475061 21 O 5.163740 4.547730 3.408545 3.502471 4.306039 22 H 2.640851 3.277856 3.647096 4.081062 3.519697 23 H 3.267144 2.630491 2.415060 3.503508 4.027322 6 7 8 9 10 6 C 0.000000 7 H 2.174569 0.000000 8 H 3.396705 2.511515 0.000000 9 H 3.794910 4.310845 2.519018 0.000000 10 H 3.299326 4.935188 4.307855 2.473263 0.000000 11 H 3.241988 4.459649 3.800665 2.609412 1.802675 12 H 2.115852 3.821589 4.535481 4.239326 2.892570 13 H 2.159910 4.318698 4.921861 4.126885 2.267063 14 H 1.103088 2.510842 4.310816 4.880982 4.185094 15 C 2.135741 3.244429 3.757160 3.673589 3.446933 16 C 2.895992 3.769518 3.273704 2.573786 2.914502 17 C 3.731043 5.082474 4.508596 2.988886 2.462142 18 O 3.664356 5.389234 5.420375 4.141994 2.836788 19 C 2.796395 4.468356 5.089052 4.483373 3.407413 20 O 3.345176 5.084399 6.106635 5.630825 4.276281 21 O 4.806810 6.113481 5.150460 3.157227 2.726388 22 H 2.421507 2.890962 3.881947 4.414713 4.471862 23 H 3.604310 3.893830 2.887325 2.487085 3.655985 11 12 13 14 15 11 H 0.000000 12 H 2.273861 0.000000 13 H 2.908014 1.807809 0.000000 14 H 4.192570 2.562195 2.514425 0.000000 15 C 4.285286 3.857001 2.842755 2.541170 0.000000 16 C 3.904299 4.261062 3.328183 3.653870 1.410281 17 C 4.010774 4.538437 3.221152 4.427681 2.327341 18 O 4.437150 4.335185 2.655547 4.061553 2.357441 19 C 4.610258 3.927776 2.369307 2.922995 1.488923 20 O 5.393222 4.265001 2.699177 3.075158 2.500159 21 O 4.358866 5.314915 4.065131 5.571047 3.536582 22 H 5.090320 4.433631 3.650288 2.517526 1.093552 23 H 4.430491 5.061405 4.347907 4.398384 2.236608 16 17 18 19 20 16 C 0.000000 17 C 1.485445 0.000000 18 O 2.361122 1.413862 0.000000 19 C 2.330286 2.277372 1.403212 0.000000 20 O 3.538609 3.408868 2.233870 1.221415 0.000000 21 O 2.501911 1.220506 2.236227 3.402561 4.438545 22 H 2.233518 3.337759 3.331248 2.240318 2.914188 23 H 1.092112 2.249376 3.348417 3.349022 4.533822 21 22 23 21 O 0.000000 22 H 4.524383 0.000000 23 H 2.933292 2.695773 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 -2.276191 -0.764188 -0.653402 2 6 0 -2.327231 0.630518 -0.686422 3 6 0 -1.429971 1.335588 0.113115 4 6 0 -1.023331 0.778769 1.430189 5 6 0 -0.924920 -0.741989 1.448948 6 6 0 -1.311033 -1.369194 0.155269 7 1 0 -2.866308 -1.359801 -1.364528 8 1 0 -2.946212 1.149532 -1.432124 9 1 0 -1.296948 2.421842 -0.015577 10 1 0 -0.042218 1.226222 1.748843 11 1 0 -1.787017 1.111726 2.187254 12 1 0 -1.610105 -1.154655 2.238861 13 1 0 0.122254 -1.034832 1.736123 14 1 0 -1.132312 -2.455352 0.083695 15 6 0 0.299808 -0.709851 -1.082408 16 6 0 0.279421 0.700177 -1.099691 17 6 0 1.402871 1.159913 -0.243508 18 8 0 2.072577 0.031629 0.283252 19 6 0 1.447739 -1.116949 -0.226009 20 8 0 1.931352 -2.190205 0.099714 21 8 0 1.854099 2.247612 0.077337 22 1 0 -0.024679 -1.364169 -1.896307 23 1 0 -0.103647 1.330432 -1.905140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213495 0.8804029 0.6750924 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6542174323 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.501098252266E-01 A.U. after 15 cycles Convg = 0.2756D-08 -V/T = 0.9997 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 0.001129385 -0.000560075 0.000754667 2 6 0.000798379 0.001976643 -0.000205740 3 6 -0.000469668 -0.001843496 -0.002418540 4 6 -0.002222023 0.000306806 0.000769750 5 6 0.000902200 -0.003854404 0.001052748 6 6 -0.000001269 0.001336066 -0.002256691 7 1 -0.000072226 0.000069838 -0.000099184 8 1 0.000030960 0.000106764 0.000005385 9 1 0.000201721 0.000037408 0.000366131 10 1 -0.000072886 -0.000070191 0.000178661 11 1 -0.000028347 0.000087010 0.000154180 12 1 -0.000538557 -0.000016809 0.000774704 13 1 0.000059640 0.002404208 0.000233239 14 1 -0.000035712 -0.000238153 -0.000505158 15 6 0.000736220 0.002362499 -0.001945354 16 6 0.001493991 -0.000470229 0.003364368 17 6 -0.001012687 -0.000530111 0.000162894 18 8 -0.000474577 -0.004244216 0.001623169 19 6 -0.000607860 0.003441750 -0.002212670 20 8 0.000131139 -0.000742171 0.000575848 21 8 -0.000203205 0.000811939 0.000169844 22 1 0.000729370 0.000062908 0.000381788 23 1 -0.000473987 -0.000433986 -0.000924040 ------------------------------------------------------------------- Cartesian Forces: Max 0.004244216 RMS 0.001315426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002978657 RMS 0.000431803 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 25 26 27 28 32 33 34 Eigenvalues --- -0.06287 0.00016 0.00187 0.00603 0.00790 Eigenvalues --- 0.00837 0.00928 0.00971 0.01081 0.01182 Eigenvalues --- 0.01340 0.01593 0.01704 0.01917 0.02115 Eigenvalues --- 0.02269 0.02431 0.02489 0.02672 0.02775 Eigenvalues --- 0.02883 0.03062 0.03252 0.03319 0.03525 Eigenvalues --- 0.03736 0.04020 0.04653 0.05207 0.05443 Eigenvalues --- 0.05784 0.06387 0.07622 0.08411 0.09306 Eigenvalues --- 0.09792 0.10850 0.12128 0.13264 0.17159 Eigenvalues --- 0.18263 0.20017 0.21612 0.22604 0.25395 Eigenvalues --- 0.27532 0.28546 0.30231 0.31541 0.32317 Eigenvalues --- 0.33940 0.34530 0.35067 0.35226 0.35820 Eigenvalues --- 0.36896 0.41811 0.57536 0.63888 0.67126 Eigenvalues --- 0.77408 0.89727 1.213301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D102 D109 D110 1 0.47483 0.35661 -0.20866 0.20439 0.19842 D103 A48 D83 D98 R6 1 -0.19708 -0.17733 0.14727 0.14021 -0.13332 RFO step: Lambda0=4.707907239D-05 Lambda=-5.34607815D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.02268977 RMS(Int)= 0.00036532 Iteration 2 RMS(Cart)= 0.00038442 RMS(Int)= 0.00016536 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00016536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63811 -0.00056 0.00000 0.00063 0.00065 2.63877 R2 2.63988 0.00069 0.00000 -0.00106 -0.00105 2.63884 R3 2.07758 0.00004 0.00000 -0.00013 -0.00013 2.07745 R4 2.63307 0.00189 0.00000 0.00185 0.00185 2.63493 R5 2.07748 0.00000 0.00000 -0.00022 -0.00022 2.07726 R6 2.80934 0.00146 0.00000 0.00093 0.00098 2.81031 R7 2.08231 0.00010 0.00000 0.00027 0.00027 2.08258 R8 4.13874 -0.00096 0.00000 -0.04099 -0.04142 4.09732 R9 4.56380 -0.00020 0.00000 -0.00241 -0.00215 4.56165 R10 2.88005 -0.00059 0.00000 -0.00185 -0.00186 2.87819 R11 2.12486 0.00010 0.00000 -0.00085 -0.00085 2.12401 R12 2.12729 0.00016 0.00000 0.00039 0.00039 2.12767 R13 2.81314 0.00200 0.00000 0.00054 0.00048 2.81362 R14 2.12435 0.00054 0.00000 -0.00013 -0.00013 2.12423 R15 2.12525 -0.00027 0.00000 -0.00047 -0.00034 2.12491 R16 2.08453 0.00009 0.00000 -0.00054 -0.00054 2.08399 R17 4.03597 -0.00055 0.00000 0.03763 0.03717 4.07314 R18 4.57598 -0.00019 0.00000 0.03881 0.03907 4.61506 R19 5.37203 0.00049 0.00000 0.03622 0.03594 5.40797 R20 5.01826 0.00042 0.00000 -0.03970 -0.03964 4.97861 R21 4.47734 0.00008 0.00000 0.03121 0.03135 4.50869 R22 5.10071 0.00014 0.00000 0.05092 0.05091 5.15162 R23 2.66505 0.00188 0.00000 -0.00010 0.00000 2.66504 R24 2.81366 0.00103 0.00000 -0.00458 -0.00456 2.80910 R25 2.06651 0.00029 0.00000 -0.00153 -0.00143 2.06508 R26 2.80708 0.00104 0.00000 0.00417 0.00423 2.81132 R27 2.06379 0.00004 0.00000 0.00106 0.00125 2.06504 R28 2.67181 -0.00055 0.00000 0.00083 0.00077 2.67258 R29 2.30642 -0.00061 0.00000 0.00022 0.00022 2.30664 R30 2.65169 0.00298 0.00000 -0.00107 -0.00091 2.65078 R31 2.30814 -0.00076 0.00000 -0.00026 -0.00014 2.30800 A1 2.06193 -0.00006 0.00000 -0.00102 -0.00107 2.06087 A2 2.10171 0.00015 0.00000 0.00020 0.00019 2.10191 A3 2.10674 -0.00009 0.00000 0.00125 0.00127 2.10801 A4 2.05830 0.00022 0.00000 -0.00023 -0.00028 2.05802 A5 2.10399 -0.00022 0.00000 0.00111 0.00110 2.10509 A6 2.10936 -0.00001 0.00000 0.00016 0.00017 2.10953 A7 2.08861 -0.00010 0.00000 -0.00232 -0.00226 2.08635 A8 2.10546 0.00013 0.00000 -0.00405 -0.00410 2.10136 A9 1.60884 0.00012 0.00000 0.01679 0.01669 1.62553 A10 1.44349 0.00020 0.00000 0.03314 0.03318 1.47667 A11 2.02603 -0.00014 0.00000 0.00055 0.00045 2.02648 A12 1.74005 0.00007 0.00000 0.00101 0.00097 1.74102 A13 2.20106 0.00009 0.00000 -0.00232 -0.00297 2.19809 A14 1.69825 0.00008 0.00000 -0.00282 -0.00275 1.69550 A15 1.40829 0.00003 0.00000 -0.01905 -0.01874 1.38954 A16 1.98483 -0.00047 0.00000 -0.00048 -0.00065 1.98418 A17 1.91845 0.00014 0.00000 0.00445 0.00445 1.92290 A18 1.87493 0.00021 0.00000 -0.00185 -0.00175 1.87318 A19 1.91479 0.00031 0.00000 0.00137 0.00135 1.91614 A20 1.90780 -0.00005 0.00000 -0.00129 -0.00117 1.90663 A21 1.85839 -0.00013 0.00000 -0.00247 -0.00250 1.85590 A22 1.97465 0.00056 0.00000 -0.00014 -0.00006 1.97459 A23 1.91302 -0.00022 0.00000 -0.00389 -0.00395 1.90908 A24 1.89979 -0.00007 0.00000 0.01743 0.01738 1.91717 A25 1.87328 0.00008 0.00000 -0.00441 -0.00436 1.86892 A26 1.93233 -0.00018 0.00000 -0.01357 -0.01375 1.91858 A27 1.86765 -0.00021 0.00000 0.00446 0.00452 1.87217 A28 2.09415 -0.00030 0.00000 0.00505 0.00502 2.09917 A29 2.09534 0.00006 0.00000 0.00555 0.00540 2.10074 A30 1.62275 0.00036 0.00000 -0.02187 -0.02196 1.60079 A31 1.44615 0.00030 0.00000 -0.03683 -0.03669 1.40946 A32 2.01443 0.00024 0.00000 -0.00150 -0.00154 2.01289 A33 1.74966 -0.00022 0.00000 0.00200 0.00190 1.75156 A34 2.21131 -0.00011 0.00000 0.00119 0.00055 2.21187 A35 1.71548 -0.00014 0.00000 -0.00105 -0.00091 1.71457 A36 1.43135 -0.00016 0.00000 0.01832 0.01852 1.44987 A37 1.34407 0.00000 0.00000 0.00163 0.00145 1.34553 A38 2.02592 -0.00016 0.00000 0.00810 0.00787 2.03379 A39 1.89491 0.00017 0.00000 -0.00376 -0.00397 1.89094 A40 2.19042 0.00034 0.00000 -0.01205 -0.01212 2.17830 A41 0.88379 0.00041 0.00000 -0.00160 -0.00168 0.88210 A42 0.93474 0.00012 0.00000 -0.00826 -0.00815 0.92659 A43 0.86053 0.00037 0.00000 -0.00298 -0.00307 0.85746 A44 0.85400 0.00026 0.00000 -0.01181 -0.01171 0.84229 A45 1.88059 -0.00023 0.00000 -0.00128 -0.00175 1.87884 A46 1.73530 0.00004 0.00000 -0.02291 -0.02291 1.71239 A47 1.69667 -0.00050 0.00000 -0.02124 -0.02125 1.67542 A48 2.27969 0.00044 0.00000 0.01216 0.01186 2.29155 A49 1.86666 -0.00013 0.00000 0.00309 0.00308 1.86973 A50 2.19546 0.00006 0.00000 -0.00105 -0.00103 2.19443 A51 2.08663 0.00013 0.00000 0.00844 0.00833 2.09496 A52 1.86980 0.00012 0.00000 0.00035 -0.00016 1.86965 A53 1.75313 -0.00029 0.00000 0.01627 0.01633 1.76946 A54 1.86653 0.00014 0.00000 -0.00310 -0.00305 1.86348 A55 2.20322 -0.00025 0.00000 -0.00458 -0.00475 2.19847 A56 2.10803 0.00000 0.00000 -0.00954 -0.01005 2.09798 A57 1.90287 0.00022 0.00000 -0.00017 -0.00027 1.90260 A58 2.35597 0.00030 0.00000 -0.00142 -0.00138 2.35458 A59 2.02430 -0.00051 0.00000 0.00166 0.00169 2.02600 A60 1.74816 -0.00005 0.00000 -0.01585 -0.01622 1.73194 A61 1.88291 0.00036 0.00000 0.00003 0.00011 1.88302 A62 1.90525 -0.00058 0.00000 0.00038 0.00030 1.90555 A63 2.34466 0.00060 0.00000 0.00460 0.00452 2.34918 A64 2.03326 -0.00002 0.00000 -0.00495 -0.00481 2.02845 D1 -0.02404 0.00005 0.00000 0.01037 0.01034 -0.01370 D2 2.95634 -0.00001 0.00000 0.01758 0.01743 2.97377 D3 -2.99558 0.00008 0.00000 0.00747 0.00759 -2.98799 D4 -0.01520 0.00002 0.00000 0.01468 0.01468 -0.00053 D5 0.60867 -0.00003 0.00000 -0.01171 -0.01173 0.59693 D6 -2.96903 0.00001 0.00000 0.01165 0.01188 -2.95716 D7 -1.20006 0.00006 0.00000 -0.00177 -0.00155 -1.20161 D8 -1.63478 -0.00001 0.00000 0.00885 0.00914 -1.62564 D9 -2.70349 -0.00004 0.00000 -0.00891 -0.00908 -2.71257 D10 0.00200 0.00000 0.00000 0.01445 0.01453 0.01653 D11 1.77097 0.00005 0.00000 0.00104 0.00110 1.77208 D12 1.33625 -0.00002 0.00000 0.01166 0.01180 1.34805 D13 -0.59207 -0.00028 0.00000 -0.00970 -0.00974 -0.60181 D14 2.93812 0.00005 0.00000 0.00735 0.00718 2.94530 D15 1.19612 -0.00014 0.00000 0.00102 0.00089 1.19701 D16 1.63592 -0.00007 0.00000 0.00748 0.00712 1.64303 D17 2.71126 -0.00020 0.00000 -0.01704 -0.01693 2.69432 D18 -0.04174 0.00013 0.00000 0.00002 -0.00001 -0.04175 D19 -1.78374 -0.00005 0.00000 -0.00631 -0.00630 -1.79004 D20 -1.34394 0.00001 0.00000 0.00015 -0.00008 -1.34402 D21 0.60250 -0.00003 0.00000 0.01121 0.01125 0.61376 D22 2.75692 0.00015 0.00000 0.01607 0.01597 2.77290 D23 -1.51103 0.00019 0.00000 0.01444 0.01436 -1.49667 D24 -2.91055 -0.00029 0.00000 -0.00606 -0.00592 -2.91647 D25 -0.75613 -0.00011 0.00000 -0.00120 -0.00120 -0.75733 D26 1.25910 -0.00007 0.00000 -0.00283 -0.00281 1.25629 D27 -1.11053 -0.00020 0.00000 -0.00859 -0.00843 -1.11895 D28 1.04389 -0.00002 0.00000 -0.00373 -0.00370 1.04019 D29 3.05912 0.00002 0.00000 -0.00536 -0.00532 3.05381 D30 -1.20521 -0.00030 0.00000 -0.03314 -0.03291 -1.23812 D31 0.94921 -0.00013 0.00000 -0.02828 -0.02819 0.92102 D32 2.96444 -0.00009 0.00000 -0.02991 -0.02980 2.93464 D33 -1.01876 0.00035 0.00000 0.04111 0.04114 -0.97762 D34 -2.96528 0.00027 0.00000 0.03782 0.03788 -2.92740 D35 1.08609 0.00029 0.00000 0.04259 0.04276 1.12885 D36 -0.86043 0.00021 0.00000 0.03930 0.03950 -0.82094 D37 -3.13520 0.00018 0.00000 0.04266 0.04273 -3.09247 D38 1.20146 0.00011 0.00000 0.03937 0.03947 1.24093 D39 -0.04112 0.00010 0.00000 -0.01285 -0.01286 -0.05398 D40 -2.13105 -0.00021 0.00000 -0.00445 -0.00457 -2.13563 D41 2.11486 0.00020 0.00000 -0.01756 -0.01779 2.09707 D42 -2.19753 0.00001 0.00000 -0.01938 -0.01926 -2.21679 D43 1.99572 -0.00030 0.00000 -0.01098 -0.01097 1.98475 D44 -0.04156 0.00012 0.00000 -0.02409 -0.02419 -0.06574 D45 2.05394 0.00002 0.00000 -0.01644 -0.01634 2.03759 D46 -0.03600 -0.00029 0.00000 -0.00804 -0.00806 -0.04406 D47 -2.07327 0.00012 0.00000 -0.02115 -0.02127 -2.09455 D48 -0.54691 -0.00021 0.00000 0.01260 0.01263 -0.53428 D49 3.01145 -0.00022 0.00000 -0.01134 -0.01142 3.00004 D50 1.18990 -0.00001 0.00000 -0.01074 -0.01091 1.17898 D51 1.27766 -0.00013 0.00000 -0.03619 -0.03621 1.24145 D52 1.56566 -0.00008 0.00000 0.00461 0.00469 1.57035 D53 -1.15916 -0.00009 0.00000 -0.01932 -0.01936 -1.17852 D54 -2.98072 0.00012 0.00000 -0.01873 -0.01886 -2.99958 D55 -2.89295 0.00000 0.00000 -0.04418 -0.04416 -2.93711 D56 -2.68488 -0.00039 0.00000 0.00011 0.00033 -2.68455 D57 0.87349 -0.00040 0.00000 -0.02383 -0.02372 0.84977 D58 -0.94807 -0.00019 0.00000 -0.02323 -0.02322 -0.97129 D59 -0.86030 -0.00031 0.00000 -0.04868 -0.04852 -0.90882 D60 -1.51697 -0.00058 0.00000 0.01171 0.01178 -1.50519 D61 -0.93895 0.00027 0.00000 0.00166 0.00150 -0.93745 D62 -1.52354 -0.00051 0.00000 0.00048 0.00069 -1.52285 D63 -1.93622 -0.00014 0.00000 0.00249 0.00280 -1.93342 D64 0.66404 -0.00004 0.00000 0.01450 0.01437 0.67841 D65 1.24206 0.00081 0.00000 0.00445 0.00409 1.24615 D66 0.65747 0.00003 0.00000 0.00326 0.00328 0.66075 D67 0.24479 0.00040 0.00000 0.00527 0.00539 0.25018 D68 2.70017 -0.00017 0.00000 0.00457 0.00448 2.70465 D69 -3.00500 0.00068 0.00000 -0.00548 -0.00580 -3.01080 D70 2.69359 -0.00010 0.00000 -0.00666 -0.00661 2.68699 D71 2.28092 0.00027 0.00000 -0.00465 -0.00449 2.27642 D72 2.52537 -0.00037 0.00000 0.01116 0.01122 2.53660 D73 1.05885 0.00001 0.00000 0.04438 0.04438 1.10324 D74 3.00164 -0.00019 0.00000 0.03802 0.03802 3.03966 D75 0.41009 -0.00011 0.00000 0.01093 0.01097 0.42106 D76 -1.05643 0.00027 0.00000 0.04415 0.04413 -1.01230 D77 0.88635 0.00008 0.00000 0.03779 0.03777 0.92412 D78 -1.64675 -0.00026 0.00000 0.01228 0.01234 -1.63441 D79 -3.11327 0.00012 0.00000 0.04550 0.04550 -3.06776 D80 -1.17049 -0.00008 0.00000 0.03914 0.03914 -1.13134 D81 -0.56209 -0.00040 0.00000 -0.01563 -0.01571 -0.57780 D82 1.31059 -0.00031 0.00000 0.00285 0.00273 1.31332 D83 -1.34693 -0.00024 0.00000 0.02637 0.02648 -1.32045 D84 -3.01601 0.00046 0.00000 -0.03047 -0.03063 -3.04663 D85 -1.14332 0.00055 0.00000 -0.01199 -0.01219 -1.15551 D86 2.48234 0.00062 0.00000 0.01153 0.01156 2.49390 D87 2.15490 0.00019 0.00000 -0.03163 -0.03164 2.12326 D88 -2.25560 0.00029 0.00000 -0.01315 -0.01320 -2.26880 D89 1.37006 0.00035 0.00000 0.01037 0.01055 1.38061 D90 0.37851 -0.00062 0.00000 0.02787 0.02786 0.40638 D91 1.13806 0.00030 0.00000 0.01483 0.01454 1.15261 D92 2.39588 -0.00001 0.00000 0.00568 0.00564 2.40152 D93 -0.02648 0.00010 0.00000 -0.04738 -0.04738 -0.07386 D94 1.84091 -0.00012 0.00000 -0.03023 -0.03034 1.81057 D95 -1.78167 -0.00034 0.00000 -0.06936 -0.06935 -1.85102 D96 -0.88336 -0.00004 0.00000 -0.02839 -0.02834 -0.91170 D97 0.98403 -0.00026 0.00000 -0.01123 -0.01130 0.97273 D98 -2.63855 -0.00048 0.00000 -0.05037 -0.05031 -2.68886 D99 -1.87829 0.00020 0.00000 -0.02234 -0.02216 -1.90046 D100 -0.01090 -0.00001 0.00000 -0.00519 -0.00513 -0.01602 D101 2.64970 -0.00024 0.00000 -0.04432 -0.04413 2.60557 D102 1.80763 0.00006 0.00000 -0.04461 -0.04457 1.76306 D103 -2.60816 -0.00015 0.00000 -0.02746 -0.02753 -2.63569 D104 0.05244 -0.00038 0.00000 -0.06659 -0.06654 -0.01410 D105 -1.92646 0.00019 0.00000 0.00868 0.00903 -1.91742 D106 1.22125 0.00001 0.00000 0.00266 0.00288 1.22413 D107 0.02730 -0.00009 0.00000 -0.00083 -0.00094 0.02636 D108 -3.10818 -0.00026 0.00000 -0.00685 -0.00709 -3.11527 D109 2.66495 0.00002 0.00000 0.01640 0.01659 2.68154 D110 -0.47053 -0.00015 0.00000 0.01038 0.01044 -0.46009 D111 1.94034 0.00014 0.00000 0.01549 0.01499 1.95533 D112 -1.21274 0.00018 0.00000 0.02333 0.02302 -1.18971 D113 -0.00872 0.00007 0.00000 0.00958 0.00958 0.00086 D114 3.12139 0.00011 0.00000 0.01742 0.01760 3.13900 D115 -2.70097 0.00037 0.00000 0.04462 0.04427 -2.65670 D116 0.42914 0.00041 0.00000 0.05246 0.05230 0.48144 D117 -1.10020 0.00008 0.00000 -0.03169 -0.03166 -1.13186 D118 0.02585 -0.00012 0.00000 -0.01012 -0.01020 0.01565 D119 2.05043 0.00004 0.00000 -0.03784 -0.03797 2.01246 D120 -3.10671 -0.00016 0.00000 -0.01627 -0.01651 -3.12322 D121 -0.03268 0.00012 0.00000 0.00687 0.00698 -0.02569 D122 3.10403 0.00026 0.00000 0.01171 0.01190 3.11593 Item Value Threshold Converged? Maximum Force 0.002979 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.097284 0.001800 NO RMS Displacement 0.022734 0.001200 NO Predicted change in Energy=-1.985333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015108 0.721920 -0.982688 2 6 0 1.423611 -0.488157 -0.418150 3 6 0 0.438267 -1.350651 0.060804 4 6 0 -0.792839 -0.787627 0.676438 5 6 0 -1.264586 0.506854 0.027189 6 6 0 -0.354256 0.987376 -1.048560 7 1 0 1.738744 1.366697 -1.501491 8 1 0 2.472052 -0.811542 -0.485387 9 1 0 0.691924 -2.385381 0.342793 10 1 0 -1.620164 -1.548118 0.653876 11 1 0 -0.567397 -0.597095 1.762973 12 1 0 -1.314136 1.317505 0.804347 13 1 0 -2.303446 0.372397 -0.381573 14 1 0 -0.728824 1.841539 -1.637012 15 6 0 -0.648513 -0.556529 -2.523542 16 6 0 -0.311813 -1.788696 -1.925808 17 6 0 -1.592464 -2.477161 -1.610918 18 8 0 -2.669298 -1.657183 -2.021059 19 6 0 -2.131992 -0.496476 -2.597009 20 8 0 -2.936986 0.312303 -3.032372 21 8 0 -1.894419 -3.545225 -1.102998 22 1 0 -0.042367 -0.014690 -3.253747 23 1 0 0.591874 -2.371148 -2.121397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.391061 1.394344 0.000000 4 C 2.880990 2.490071 1.487152 0.000000 5 C 2.502621 2.900824 2.520152 1.523073 0.000000 6 C 1.396412 2.394875 2.706502 2.513684 1.488905 7 H 1.099338 2.171041 3.393521 3.974091 3.477957 8 H 2.172900 1.099239 2.173762 3.465533 3.995418 9 H 3.393621 2.171142 1.102055 2.206503 3.506075 10 H 3.843966 3.396664 2.151248 1.123976 2.177632 11 H 3.432604 2.955212 2.115794 1.125915 2.172032 12 H 2.995595 3.500025 3.277626 2.172486 1.124093 13 H 3.390621 3.825291 3.268269 2.178756 1.124453 14 H 2.173243 3.397953 3.799311 3.502665 2.199543 15 C 2.603132 2.954835 2.913857 3.211558 2.831353 16 C 2.992220 2.641236 2.168209 2.829347 3.160937 17 C 4.174712 3.804673 2.861389 2.953967 3.419831 18 O 4.507016 4.548389 3.753009 3.399076 3.294175 19 C 3.740957 4.170109 3.794709 3.548740 2.940320 20 O 4.470798 5.146814 4.870882 4.422949 3.492232 21 O 5.166076 4.563333 3.407641 3.461823 4.253629 22 H 2.611237 3.227053 3.605835 4.075167 3.539826 23 H 3.323079 2.671796 2.413920 3.500407 4.042989 6 7 8 9 10 6 C 0.000000 7 H 2.174783 0.000000 8 H 3.397247 2.512953 0.000000 9 H 3.795503 4.309908 2.516288 0.000000 10 H 3.305985 4.942066 4.311228 2.478615 0.000000 11 H 3.234299 4.453256 3.786734 2.607828 1.800795 12 H 2.112727 3.826145 4.531166 4.236588 2.885844 13 H 2.149980 4.310702 4.921165 4.135491 2.286352 14 H 1.102802 2.516492 4.314010 4.879037 4.187175 15 C 2.155412 3.231467 3.735911 3.654770 3.467469 16 C 2.911690 3.786994 3.283221 2.551484 2.902486 17 C 3.721884 5.087648 4.534467 3.007297 2.448097 18 O 3.646761 5.370720 5.432023 4.173234 2.875387 19 C 2.785652 4.433302 5.074981 4.492761 3.454877 20 O 3.325917 5.031679 6.083407 5.642537 4.334006 21 O 4.787435 6.122552 5.188500 3.181936 2.673996 22 H 2.442183 2.854993 3.823754 4.369720 4.484457 23 H 3.650456 3.958671 2.940063 2.466261 3.643162 11 12 13 14 15 11 H 0.000000 12 H 2.267659 0.000000 13 H 2.924527 1.810627 0.000000 14 H 4.187230 2.564651 2.492779 0.000000 15 C 4.287474 3.876842 2.861772 2.557952 0.000000 16 C 3.884885 4.255218 3.319877 3.665503 1.410279 17 C 3.996067 4.506713 3.183829 4.404286 2.326533 18 O 4.456531 4.320666 2.634569 4.019203 2.355314 19 C 4.633306 3.940640 2.385895 2.890812 1.486511 20 O 5.425614 4.285380 2.726118 3.026809 2.500177 21 O 4.320445 5.255553 4.004437 5.537239 3.535892 22 H 5.077630 4.456485 3.675826 2.555512 1.092795 23 H 4.424873 5.079273 4.351656 4.441352 2.234530 16 17 18 19 20 16 C 0.000000 17 C 1.487685 0.000000 18 O 2.363072 1.414268 0.000000 19 C 2.330965 2.277407 1.402732 0.000000 20 O 3.539804 3.407254 2.230086 1.221343 0.000000 21 O 2.503408 1.220623 2.237851 3.403437 4.437336 22 H 2.232290 3.341474 3.334377 2.242755 2.921429 23 H 1.092774 2.245698 3.339919 3.340666 4.525885 21 22 23 21 O 0.000000 22 H 4.529955 0.000000 23 H 2.932106 2.690236 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 -2.262397 -0.810990 -0.622516 2 6 0 -2.331992 0.580942 -0.709370 3 6 0 -1.439668 1.328344 0.058318 4 6 0 -1.031252 0.831348 1.399143 5 6 0 -0.908369 -0.684691 1.478381 6 6 0 -1.293775 -1.369743 0.213864 7 1 0 -2.842257 -1.441554 -1.311498 8 1 0 -2.965922 1.063551 -1.466699 9 1 0 -1.329350 2.411606 -0.111676 10 1 0 -0.062439 1.308414 1.710804 11 1 0 -1.807434 1.179754 2.136599 12 1 0 -1.588904 -1.072490 2.284650 13 1 0 0.141845 -0.968193 1.763111 14 1 0 -1.087243 -2.452564 0.181993 15 6 0 0.297820 -0.713475 -1.083032 16 6 0 0.276724 0.696458 -1.106093 17 6 0 1.400266 1.156663 -0.246399 18 8 0 2.074088 0.027640 0.274585 19 6 0 1.445000 -1.120243 -0.229667 20 8 0 1.927283 -2.191162 0.105318 21 8 0 1.842177 2.245309 0.084483 22 1 0 -0.046539 -1.370096 -1.885818 23 1 0 -0.074277 1.319595 -1.932322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209819 0.8830502 0.6769569 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8312304506 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.501387594342E-01 A.U. after 15 cycles Convg = 0.2210D-08 -V/T = 0.9997 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 0.001144684 -0.001078028 0.001749456 2 6 0.001046568 0.003027528 -0.000253333 3 6 -0.000788919 -0.002586629 -0.002395735 4 6 -0.002698300 0.000259557 0.001149671 5 6 0.002348851 -0.002144143 -0.000403258 6 6 0.000579382 0.000081731 -0.003453201 7 1 -0.000093842 0.000135234 -0.000054116 8 1 -0.000060574 -0.000024473 -0.000364449 9 1 0.000047179 0.000006463 0.000648839 10 1 -0.000089979 -0.000255350 -0.000021336 11 1 -0.000013317 0.000137454 0.000192852 12 1 -0.001174960 0.000141204 0.000884650 13 1 -0.000201301 0.001011232 0.001414291 14 1 0.000349148 -0.000057280 -0.000574800 15 6 0.000357888 0.003466530 -0.001607364 16 6 0.001192379 -0.001303173 0.002606550 17 6 -0.001364615 -0.000214807 0.000499593 18 8 -0.000044604 -0.005976826 0.002699413 19 6 -0.000808660 0.003638728 -0.002188195 20 8 0.000048710 0.000172256 -0.000035155 21 8 -0.000219366 0.001207394 -0.000555948 22 1 0.000431229 0.000297578 0.000177342 23 1 0.000012419 0.000057823 -0.000115766 ------------------------------------------------------------------- Cartesian Forces: Max 0.005976826 RMS 0.001509453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003792351 RMS 0.000535683 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 25 26 27 28 32 33 34 35 Eigenvalues --- -0.06414 -0.00293 0.00354 0.00609 0.00818 Eigenvalues --- 0.00841 0.00922 0.01024 0.01149 0.01163 Eigenvalues --- 0.01307 0.01548 0.01714 0.01909 0.02138 Eigenvalues --- 0.02268 0.02430 0.02632 0.02735 0.02832 Eigenvalues --- 0.03009 0.03042 0.03255 0.03361 0.03505 Eigenvalues --- 0.03738 0.04040 0.04694 0.05204 0.05433 Eigenvalues --- 0.05784 0.06354 0.07604 0.08406 0.09281 Eigenvalues --- 0.09835 0.10827 0.12126 0.13337 0.17197 Eigenvalues --- 0.18456 0.20142 0.21685 0.23281 0.25514 Eigenvalues --- 0.27553 0.28626 0.30187 0.31529 0.32316 Eigenvalues --- 0.33952 0.34553 0.35102 0.35247 0.35826 Eigenvalues --- 0.36898 0.41824 0.57554 0.63879 0.67187 Eigenvalues --- 0.77446 0.89934 1.213491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 D102 D109 D110 1 0.46656 0.36869 -0.20071 0.19948 0.19260 D103 A48 D98 D83 D101 1 -0.19145 -0.18040 0.15257 0.14308 0.14142 RFO step: Lambda0=5.739552329D-05 Lambda=-2.95182090D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.01479159 RMS(Int)= 0.00027236 Iteration 2 RMS(Cart)= 0.00022305 RMS(Int)= 0.00015574 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63877 -0.00100 0.00000 -0.00164 -0.00156 2.63721 R2 2.63884 0.00064 0.00000 -0.00277 -0.00271 2.63613 R3 2.07745 0.00004 0.00000 0.00057 0.00057 2.07802 R4 2.63493 0.00248 0.00000 0.00245 0.00247 2.63740 R5 2.07726 -0.00003 0.00000 -0.00007 -0.00007 2.07719 R6 2.81031 0.00130 0.00000 -0.00321 -0.00330 2.80701 R7 2.08258 0.00017 0.00000 0.00062 0.00062 2.08320 R8 4.09732 -0.00104 0.00000 -0.02499 -0.02517 4.07215 R9 4.56165 -0.00043 0.00000 -0.01955 -0.01955 4.54210 R10 2.87819 -0.00041 0.00000 0.00209 0.00213 2.88032 R11 2.12401 0.00024 0.00000 -0.00052 -0.00052 2.12349 R12 2.12767 0.00021 0.00000 0.00073 0.00073 2.12840 R13 2.81362 0.00199 0.00000 -0.00216 -0.00209 2.81153 R14 2.12423 0.00077 0.00000 0.00130 0.00130 2.12553 R15 2.12491 -0.00009 0.00000 0.00209 0.00233 2.12724 R16 2.08399 0.00014 0.00000 -0.00013 -0.00013 2.08387 R17 4.07314 -0.00079 0.00000 0.02243 0.02255 4.09569 R18 4.61506 -0.00043 0.00000 -0.00444 -0.00433 4.61072 R19 5.40797 0.00037 0.00000 -0.08386 -0.08400 5.32397 R20 4.97861 0.00058 0.00000 -0.09809 -0.09783 4.88079 R21 4.50869 0.00000 0.00000 -0.07167 -0.07137 4.43732 R22 5.15162 0.00050 0.00000 -0.02196 -0.02200 5.12962 R23 2.66504 0.00232 0.00000 0.00223 0.00218 2.66722 R24 2.80910 0.00133 0.00000 0.00117 0.00098 2.81008 R25 2.06508 0.00048 0.00000 -0.00107 -0.00107 2.06401 R26 2.81132 0.00094 0.00000 0.00188 0.00183 2.81315 R27 2.06504 0.00018 0.00000 0.00074 0.00073 2.06578 R28 2.67258 -0.00137 0.00000 -0.01137 -0.01148 2.66110 R29 2.30664 -0.00123 0.00000 -0.00020 -0.00020 2.30644 R30 2.65078 0.00379 0.00000 0.01526 0.01477 2.66554 R31 2.30800 -0.00030 0.00000 -0.00754 -0.00774 2.30027 A1 2.06087 0.00010 0.00000 0.00306 0.00302 2.06388 A2 2.10191 0.00012 0.00000 -0.00090 -0.00089 2.10102 A3 2.10801 -0.00023 0.00000 -0.00278 -0.00276 2.10525 A4 2.05802 0.00027 0.00000 0.00001 -0.00010 2.05793 A5 2.10509 -0.00028 0.00000 -0.00046 -0.00042 2.10467 A6 2.10953 -0.00002 0.00000 -0.00067 -0.00064 2.10889 A7 2.08635 -0.00025 0.00000 -0.00551 -0.00561 2.08074 A8 2.10136 0.00031 0.00000 0.00018 0.00020 2.10156 A9 1.62553 0.00014 0.00000 0.01088 0.01090 1.63644 A10 1.47667 0.00017 0.00000 0.01123 0.01127 1.48793 A11 2.02648 -0.00017 0.00000 0.00139 0.00143 2.02791 A12 1.74102 0.00001 0.00000 0.00034 0.00032 1.74133 A13 2.19809 0.00011 0.00000 0.00240 0.00239 2.20048 A14 1.69550 0.00013 0.00000 -0.00145 -0.00147 1.69403 A15 1.38954 0.00012 0.00000 -0.00394 -0.00396 1.38558 A16 1.98418 -0.00053 0.00000 -0.00609 -0.00615 1.97803 A17 1.92290 0.00012 0.00000 0.00697 0.00697 1.92986 A18 1.87318 0.00018 0.00000 -0.00418 -0.00417 1.86901 A19 1.91614 0.00039 0.00000 0.00214 0.00226 1.91840 A20 1.90663 -0.00006 0.00000 -0.00218 -0.00230 1.90433 A21 1.85590 -0.00008 0.00000 0.00374 0.00374 1.85964 A22 1.97459 0.00070 0.00000 0.00717 0.00679 1.98138 A23 1.90908 -0.00020 0.00000 0.00049 0.00033 1.90940 A24 1.91717 -0.00048 0.00000 -0.01056 -0.01022 1.90695 A25 1.86892 0.00021 0.00000 0.00566 0.00588 1.87480 A26 1.91858 0.00014 0.00000 0.00279 0.00292 1.92150 A27 1.87217 -0.00040 0.00000 -0.00582 -0.00607 1.86610 A28 2.09917 -0.00052 0.00000 -0.00380 -0.00378 2.09539 A29 2.10074 0.00012 0.00000 0.00143 0.00141 2.10214 A30 1.60079 0.00061 0.00000 0.01335 0.01322 1.61401 A31 1.40946 0.00066 0.00000 0.01402 0.01405 1.42350 A32 2.01289 0.00033 0.00000 0.00397 0.00397 2.01686 A33 1.75156 -0.00030 0.00000 -0.02119 -0.02123 1.73033 A34 2.21187 -0.00014 0.00000 -0.02082 -0.02093 2.19094 A35 1.71457 -0.00016 0.00000 0.00321 0.00333 1.71790 A36 1.44987 -0.00032 0.00000 0.00255 0.00261 1.45248 A37 1.34553 -0.00015 0.00000 0.02392 0.02383 1.36936 A38 2.03379 -0.00026 0.00000 0.04165 0.04170 2.07549 A39 1.89094 0.00010 0.00000 0.03341 0.03329 1.92423 A40 2.17830 0.00016 0.00000 0.02255 0.02212 2.20042 A41 0.88210 0.00050 0.00000 0.01799 0.01825 0.90035 A42 0.92659 0.00020 0.00000 0.00989 0.00988 0.93647 A43 0.85746 0.00072 0.00000 0.01208 0.01194 0.86940 A44 0.84229 0.00042 0.00000 0.01399 0.01387 0.85616 A45 1.87884 -0.00029 0.00000 -0.01419 -0.01412 1.86472 A46 1.71239 0.00021 0.00000 0.00943 0.00938 1.72177 A47 1.67542 -0.00060 0.00000 -0.01934 -0.01927 1.65615 A48 2.29155 0.00047 0.00000 0.00323 0.00313 2.29468 A49 1.86973 -0.00023 0.00000 -0.00051 -0.00056 1.86917 A50 2.19443 0.00017 0.00000 0.00815 0.00802 2.20246 A51 2.09496 0.00010 0.00000 0.00279 0.00275 2.09771 A52 1.86965 0.00019 0.00000 0.01505 0.01502 1.88467 A53 1.76946 -0.00036 0.00000 -0.00083 -0.00094 1.76852 A54 1.86348 0.00014 0.00000 0.00079 0.00077 1.86425 A55 2.19847 -0.00032 0.00000 -0.00681 -0.00689 2.19158 A56 2.09798 0.00013 0.00000 -0.00228 -0.00230 2.09568 A57 1.90260 0.00048 0.00000 0.00272 0.00259 1.90520 A58 2.35458 0.00039 0.00000 -0.00102 -0.00096 2.35362 A59 2.02600 -0.00086 0.00000 -0.00169 -0.00163 2.02436 A60 1.73194 0.00001 0.00000 -0.01773 -0.01776 1.71418 A61 1.88302 0.00050 0.00000 0.00051 0.00062 1.88363 A62 1.90555 -0.00088 0.00000 -0.00344 -0.00337 1.90218 A63 2.34918 0.00035 0.00000 0.00248 0.00254 2.35172 A64 2.02845 0.00053 0.00000 0.00096 0.00083 2.02928 D1 -0.01370 -0.00004 0.00000 -0.01080 -0.01074 -0.02444 D2 2.97377 -0.00022 0.00000 -0.01899 -0.01896 2.95480 D3 -2.98799 0.00007 0.00000 -0.00639 -0.00634 -2.99433 D4 -0.00053 -0.00011 0.00000 -0.01459 -0.01456 -0.01509 D5 0.59693 0.00011 0.00000 -0.00161 -0.00166 0.59527 D6 -2.95716 -0.00001 0.00000 0.00375 0.00371 -2.95344 D7 -1.20161 0.00018 0.00000 0.01572 0.01581 -1.18580 D8 -1.62564 0.00000 0.00000 0.01538 0.01541 -1.61022 D9 -2.71257 0.00004 0.00000 -0.00584 -0.00588 -2.71845 D10 0.01653 -0.00009 0.00000 -0.00048 -0.00051 0.01602 D11 1.77208 0.00011 0.00000 0.01149 0.01159 1.78367 D12 1.34805 -0.00008 0.00000 0.01115 0.01119 1.35924 D13 -0.60181 -0.00028 0.00000 -0.00638 -0.00634 -0.60815 D14 2.94530 0.00006 0.00000 0.00437 0.00432 2.94963 D15 1.19701 -0.00022 0.00000 -0.00056 -0.00060 1.19641 D16 1.64303 -0.00012 0.00000 0.00196 0.00195 1.64498 D17 2.69432 -0.00007 0.00000 0.00181 0.00188 2.69621 D18 -0.04175 0.00027 0.00000 0.01256 0.01255 -0.02920 D19 -1.79004 -0.00002 0.00000 0.00764 0.00762 -1.78243 D20 -1.34402 0.00009 0.00000 0.01016 0.01017 -1.33385 D21 0.61376 -0.00015 0.00000 0.03110 0.03093 0.64469 D22 2.77290 0.00007 0.00000 0.03483 0.03475 2.80765 D23 -1.49667 0.00014 0.00000 0.04057 0.04049 -1.45618 D24 -2.91647 -0.00036 0.00000 0.02061 0.02051 -2.89596 D25 -0.75733 -0.00014 0.00000 0.02434 0.02433 -0.73300 D26 1.25629 -0.00007 0.00000 0.03008 0.03007 1.28636 D27 -1.11895 -0.00026 0.00000 0.01953 0.01940 -1.09955 D28 1.04019 -0.00004 0.00000 0.02326 0.02322 1.06341 D29 3.05381 0.00003 0.00000 0.02900 0.02896 3.08277 D30 -1.23812 -0.00026 0.00000 0.01771 0.01760 -1.22051 D31 0.92102 -0.00004 0.00000 0.02144 0.02142 0.94244 D32 2.93464 0.00003 0.00000 0.02718 0.02716 2.96180 D33 -0.97762 0.00038 0.00000 0.00849 0.00849 -0.96913 D34 -2.92740 0.00032 0.00000 0.00286 0.00288 -2.92452 D35 1.12885 0.00016 0.00000 0.00541 0.00533 1.13418 D36 -0.82094 0.00010 0.00000 -0.00022 -0.00028 -0.82122 D37 -3.09247 0.00003 0.00000 0.00656 0.00651 -3.08596 D38 1.24093 -0.00004 0.00000 0.00093 0.00090 1.24183 D39 -0.05398 0.00023 0.00000 -0.03864 -0.03868 -0.09266 D40 -2.13563 -0.00035 0.00000 -0.05074 -0.05078 -2.18641 D41 2.09707 0.00054 0.00000 -0.03780 -0.03773 2.05933 D42 -2.21679 0.00016 0.00000 -0.04500 -0.04507 -2.26186 D43 1.98475 -0.00042 0.00000 -0.05711 -0.05717 1.92758 D44 -0.06574 0.00047 0.00000 -0.04417 -0.04412 -0.10987 D45 2.03759 0.00006 0.00000 -0.04947 -0.04954 1.98805 D46 -0.04406 -0.00051 0.00000 -0.06158 -0.06164 -0.10570 D47 -2.09455 0.00037 0.00000 -0.04864 -0.04859 -2.14314 D48 -0.53428 -0.00040 0.00000 0.02708 0.02715 -0.50713 D49 3.00004 -0.00024 0.00000 0.02244 0.02250 3.02253 D50 1.17898 0.00001 0.00000 0.02887 0.02885 1.20783 D51 1.24145 0.00001 0.00000 0.02850 0.02857 1.27002 D52 1.57035 -0.00008 0.00000 0.03590 0.03581 1.60616 D53 -1.17852 0.00007 0.00000 0.03126 0.03116 -1.14736 D54 -2.99958 0.00032 0.00000 0.03769 0.03751 -2.96207 D55 -2.93711 0.00032 0.00000 0.03732 0.03723 -2.89988 D56 -2.68455 -0.00037 0.00000 0.03361 0.03342 -2.65113 D57 0.84977 -0.00021 0.00000 0.02896 0.02877 0.87853 D58 -0.97129 0.00003 0.00000 0.03540 0.03511 -0.93617 D59 -0.90882 0.00003 0.00000 0.03502 0.03483 -0.87398 D60 -1.50519 -0.00081 0.00000 -0.00755 -0.00774 -1.51293 D61 -0.93745 0.00014 0.00000 0.00252 0.00300 -0.93445 D62 -1.52285 -0.00083 0.00000 -0.02111 -0.02153 -1.54438 D63 -1.93342 -0.00063 0.00000 -0.03659 -0.03707 -1.97049 D64 0.67841 -0.00016 0.00000 -0.00386 -0.00422 0.67419 D65 1.24615 0.00079 0.00000 0.00622 0.00652 1.25267 D66 0.66075 -0.00018 0.00000 -0.01741 -0.01801 0.64274 D67 0.25018 0.00002 0.00000 -0.03289 -0.03355 0.21663 D68 2.70465 -0.00006 0.00000 0.00108 0.00089 2.70554 D69 -3.01080 0.00088 0.00000 0.01115 0.01163 -2.99916 D70 2.68699 -0.00009 0.00000 -0.01247 -0.01289 2.67409 D71 2.27642 0.00011 0.00000 -0.02795 -0.02844 2.24798 D72 2.53660 -0.00069 0.00000 -0.01339 -0.01352 2.52308 D73 1.10324 -0.00029 0.00000 -0.00571 -0.00575 1.09749 D74 3.03966 -0.00054 0.00000 -0.00643 -0.00661 3.03304 D75 0.42106 -0.00025 0.00000 -0.00949 -0.00947 0.41158 D76 -1.01230 0.00014 0.00000 -0.00181 -0.00170 -1.01400 D77 0.92412 -0.00010 0.00000 -0.00253 -0.00257 0.92155 D78 -1.63441 -0.00047 0.00000 -0.00906 -0.00909 -1.64350 D79 -3.06776 -0.00008 0.00000 -0.00137 -0.00132 -3.06908 D80 -1.13134 -0.00032 0.00000 -0.00209 -0.00219 -1.13353 D81 -0.57780 -0.00018 0.00000 0.01601 0.01588 -0.56192 D82 1.31332 -0.00010 0.00000 0.01173 0.01151 1.32483 D83 -1.32045 -0.00014 0.00000 0.02631 0.02609 -1.29437 D84 -3.04663 0.00077 0.00000 0.00023 0.00019 -3.04645 D85 -1.15551 0.00085 0.00000 -0.00405 -0.00419 -1.15970 D86 2.49390 0.00082 0.00000 0.01053 0.01039 2.50429 D87 2.12326 0.00012 0.00000 -0.00308 -0.00284 2.12042 D88 -2.26880 0.00020 0.00000 -0.00736 -0.00722 -2.27602 D89 1.38061 0.00017 0.00000 0.00722 0.00736 1.38797 D90 0.40638 -0.00066 0.00000 0.00084 0.00035 0.40673 D91 1.15261 0.00030 0.00000 0.00681 0.00692 1.15952 D92 2.40152 -0.00016 0.00000 0.00261 0.00281 2.40433 D93 -0.07386 0.00031 0.00000 -0.00246 -0.00249 -0.07636 D94 1.81057 0.00003 0.00000 0.00321 0.00310 1.81367 D95 -1.85102 0.00001 0.00000 -0.01312 -0.01312 -1.86413 D96 -0.91170 0.00002 0.00000 -0.01289 -0.01289 -0.92459 D97 0.97273 -0.00025 0.00000 -0.00722 -0.00729 0.96544 D98 -2.68886 -0.00028 0.00000 -0.02355 -0.02351 -2.71237 D99 -1.90046 0.00028 0.00000 -0.00715 -0.00713 -1.90758 D100 -0.01602 0.00001 0.00000 -0.00148 -0.00153 -0.01756 D101 2.60557 -0.00002 0.00000 -0.01781 -0.01775 2.58782 D102 1.76306 0.00020 0.00000 -0.02762 -0.02768 1.73538 D103 -2.63569 -0.00008 0.00000 -0.02195 -0.02208 -2.65778 D104 -0.01410 -0.00010 0.00000 -0.03828 -0.03830 -0.05240 D105 -1.91742 0.00019 0.00000 0.01091 0.01094 -1.90648 D106 1.22413 0.00001 0.00000 0.01046 0.01053 1.23466 D107 0.02636 -0.00010 0.00000 -0.00093 -0.00087 0.02550 D108 -3.11527 -0.00028 0.00000 -0.00138 -0.00128 -3.11655 D109 2.68154 0.00002 0.00000 0.02014 0.02017 2.70171 D110 -0.46009 -0.00017 0.00000 0.01969 0.01976 -0.44033 D111 1.95533 0.00015 0.00000 0.01970 0.01969 1.97503 D112 -1.18971 0.00009 0.00000 0.01889 0.01891 -1.17081 D113 0.00086 0.00005 0.00000 0.00325 0.00330 0.00417 D114 3.13900 -0.00002 0.00000 0.00244 0.00252 3.14152 D115 -2.65670 0.00023 0.00000 0.02014 0.02016 -2.63653 D116 0.48144 0.00017 0.00000 0.01933 0.01938 0.50082 D117 -1.13186 0.00025 0.00000 -0.00280 -0.00256 -1.13442 D118 0.01565 -0.00010 0.00000 -0.00381 -0.00382 0.01183 D119 2.01246 0.00029 0.00000 -0.00216 -0.00194 2.01052 D120 -3.12322 -0.00005 0.00000 -0.00317 -0.00320 -3.12642 D121 -0.02569 0.00011 0.00000 0.00292 0.00289 -0.02280 D122 3.11593 0.00025 0.00000 0.00328 0.00322 3.11915 Item Value Threshold Converged? Maximum Force 0.003792 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.080303 0.001800 NO RMS Displacement 0.014797 0.001200 NO Predicted change in Energy=-3.025723D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022809 0.726997 -0.966458 2 6 0 1.427890 -0.489453 -0.415348 3 6 0 0.439111 -1.356396 0.052162 4 6 0 -0.784236 -0.791351 0.677126 5 6 0 -1.263276 0.493840 0.012303 6 6 0 -0.344197 0.993439 -1.045635 7 1 0 1.750652 1.378708 -1.471163 8 1 0 2.474400 -0.817033 -0.491187 9 1 0 0.690980 -2.393890 0.326779 10 1 0 -1.612049 -1.551224 0.682252 11 1 0 -0.537128 -0.578848 1.755244 12 1 0 -1.355980 1.303448 0.787595 13 1 0 -2.291819 0.329902 -0.414778 14 1 0 -0.712939 1.853664 -1.628786 15 6 0 -0.655329 -0.554012 -2.530885 16 6 0 -0.320155 -1.781109 -1.919303 17 6 0 -1.602046 -2.466226 -1.597650 18 8 0 -2.676060 -1.658273 -2.018020 19 6 0 -2.139184 -0.494930 -2.607965 20 8 0 -2.943073 0.305188 -3.049857 21 8 0 -1.903503 -3.527936 -1.076544 22 1 0 -0.045600 -0.004939 -3.251794 23 1 0 0.578813 -2.368657 -2.123381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395551 0.000000 3 C 2.391405 1.395651 0.000000 4 C 2.876137 2.485588 1.485407 0.000000 5 C 2.497703 2.896917 2.514574 1.524200 0.000000 6 C 1.394979 2.395104 2.709328 2.519329 1.487796 7 H 1.099641 2.170011 3.394327 3.968623 3.473821 8 H 2.171872 1.099201 2.174520 3.461838 3.992757 9 H 3.394483 2.172711 1.102382 2.206159 3.500999 10 H 3.853701 3.401958 2.154583 1.123702 2.180083 11 H 3.397985 2.929294 2.111425 1.126303 2.171588 12 H 3.011251 3.522996 3.292109 2.174231 1.124783 13 H 3.383606 3.808881 3.243395 2.173079 1.125688 14 H 2.172758 3.397908 3.802274 3.509761 2.201174 15 C 2.627654 2.969759 2.917834 3.219361 2.816985 16 C 3.000344 2.643089 2.154887 2.817168 3.129852 17 C 4.181500 3.806046 2.849548 2.940854 3.386548 18 O 4.525144 4.558191 3.752476 3.405050 3.278683 19 C 3.766411 4.187077 3.803420 3.565891 2.934397 20 O 4.499633 5.165018 4.880835 4.444477 3.497732 21 O 5.165257 4.557164 3.387832 3.437588 4.215467 22 H 2.626783 3.232856 3.602431 4.074365 3.519354 23 H 3.334468 2.677633 2.403576 3.491223 4.018498 6 7 8 9 10 6 C 0.000000 7 H 2.172073 0.000000 8 H 3.395543 2.511065 0.000000 9 H 3.798567 4.311381 2.517168 0.000000 10 H 3.326913 4.952723 4.314517 2.477981 0.000000 11 H 3.217800 4.413125 3.764636 2.615940 1.803408 12 H 2.116728 3.841720 4.561089 4.251201 2.868069 13 H 2.152090 4.307844 4.902870 4.106828 2.281271 14 H 1.102734 2.513904 4.311135 4.882309 4.212192 15 C 2.167344 3.262999 3.744963 3.655673 3.497713 16 C 2.908951 3.804408 3.283062 2.538263 2.913748 17 C 3.722390 5.102951 4.534480 2.994433 2.456681 18 O 3.662608 5.396118 5.437475 4.168473 2.904316 19 C 2.806795 4.464713 5.086222 4.497622 3.495592 20 O 3.353320 5.067127 6.095505 5.647392 4.375675 21 O 4.782805 6.130558 5.182439 3.160177 2.661898 22 H 2.439890 2.882993 3.825029 4.365298 4.507936 23 H 3.649271 3.980118 2.943610 2.452856 3.652349 11 12 13 14 15 11 H 0.000000 12 H 2.269340 0.000000 13 H 2.934921 1.808117 0.000000 14 H 4.171293 2.560300 2.507693 0.000000 15 C 4.287831 3.866960 2.817324 2.571771 0.000000 16 C 3.872313 4.232578 3.256903 3.667459 1.411433 17 C 3.992261 4.467704 3.113407 4.410547 2.328898 18 O 4.469643 4.287875 2.582802 4.042158 2.359190 19 C 4.648787 3.921403 2.348130 2.916994 1.487030 20 O 5.446016 4.270998 2.714476 3.064427 2.498265 21 O 4.310815 5.207405 3.933400 5.539317 3.537976 22 H 5.063735 4.443606 3.634044 2.556150 1.092227 23 H 4.415029 5.069671 4.294423 4.443111 2.232062 16 17 18 19 20 16 C 0.000000 17 C 1.488654 0.000000 18 O 2.361169 1.408192 0.000000 19 C 2.331819 2.279312 1.410546 0.000000 20 O 3.537017 3.404114 2.234091 1.217249 0.000000 21 O 2.503725 1.220514 2.231336 3.405866 4.434806 22 H 2.237341 3.349128 3.342908 2.244482 2.921012 23 H 1.093163 2.245454 3.333158 3.336642 4.517907 21 22 23 21 O 0.000000 22 H 4.538175 0.000000 23 H 2.932864 2.692651 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 -2.272230 -0.838071 -0.595390 2 6 0 -2.345688 0.550940 -0.708601 3 6 0 -1.448243 1.315639 0.038171 4 6 0 -1.039872 0.843440 1.386019 5 6 0 -0.883057 -0.670143 1.473552 6 6 0 -1.289713 -1.382088 0.232060 7 1 0 -2.861074 -1.482453 -1.264153 8 1 0 -2.980795 1.016854 -1.475286 9 1 0 -1.344462 2.396746 -0.150731 10 1 0 -0.088215 1.346180 1.708985 11 1 0 -1.838371 1.173807 2.108388 12 1 0 -1.521136 -1.064013 2.311919 13 1 0 0.184535 -0.918632 1.729822 14 1 0 -1.081039 -2.464755 0.214451 15 6 0 0.308355 -0.729206 -1.078398 16 6 0 0.264115 0.681265 -1.105918 17 6 0 1.382605 1.163936 -0.250290 18 8 0 2.078768 0.055499 0.269063 19 6 0 1.466076 -1.113738 -0.228061 20 8 0 1.967409 -2.170146 0.110114 21 8 0 1.804632 2.261544 0.076521 22 1 0 -0.042547 -1.400943 -1.864909 23 1 0 -0.087453 1.290203 -1.942935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2251650 0.8819481 0.6751682 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8735545975 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.500660688438E-01 A.U. after 15 cycles Convg = 0.4095D-08 -V/T = 0.9997 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 0.002214516 -0.000720026 -0.000151471 2 6 0.000638043 0.001811918 -0.000722214 3 6 0.000336193 -0.003323517 -0.003141211 4 6 -0.002476250 0.002577733 0.001709367 5 6 -0.000935401 -0.002302287 0.001241288 6 6 -0.000707432 -0.000685992 -0.002547351 7 1 0.000025815 0.000073777 0.000023765 8 1 0.000079716 0.000134372 0.000071140 9 1 0.000132504 0.000154797 0.000663458 10 1 0.000166125 -0.000144934 -0.000184248 11 1 -0.000543185 -0.000089239 0.000311394 12 1 -0.000541998 -0.000169988 0.000504232 13 1 0.000116027 0.001879678 0.001540898 14 1 0.000250211 -0.000346216 -0.000498278 15 6 0.000054352 0.002959594 0.000967008 16 6 0.002036440 -0.000829675 0.000938439 17 6 0.000217490 -0.000595677 0.000317098 18 8 -0.000770673 0.000571610 -0.000561693 19 6 0.004008168 -0.004407649 0.001959327 20 8 -0.004981809 0.004330370 -0.002501098 21 8 0.000154085 -0.000499519 0.000261244 22 1 0.000404875 -0.000299457 -0.000163882 23 1 0.000122189 -0.000079674 -0.000037216 ------------------------------------------------------------------- Cartesian Forces: Max 0.004981809 RMS 0.001599101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005564908 RMS 0.000599603 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 24 25 26 27 33 34 35 36 Eigenvalues --- -0.07678 0.00030 0.00296 0.00505 0.00767 Eigenvalues --- 0.00841 0.00869 0.01018 0.01117 0.01162 Eigenvalues --- 0.01281 0.01591 0.01699 0.01844 0.02102 Eigenvalues --- 0.02281 0.02418 0.02642 0.02723 0.02872 Eigenvalues --- 0.02974 0.03055 0.03323 0.03362 0.03581 Eigenvalues --- 0.03780 0.04074 0.04819 0.05216 0.05434 Eigenvalues --- 0.05828 0.06402 0.07649 0.08440 0.09322 Eigenvalues --- 0.09954 0.10865 0.12129 0.13409 0.17371 Eigenvalues --- 0.19119 0.20328 0.21859 0.23909 0.26029 Eigenvalues --- 0.27618 0.28830 0.30229 0.31622 0.32317 Eigenvalues --- 0.33975 0.34573 0.35132 0.35294 0.35851 Eigenvalues --- 0.36917 0.41908 0.57562 0.63996 0.67431 Eigenvalues --- 0.77548 0.90598 1.213561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 R9 D103 D109 1 0.44484 0.42133 0.18234 -0.17449 0.17434 D110 D102 A48 D98 D101 1 0.16450 -0.15770 -0.15622 0.15384 0.15067 RFO step: Lambda0=1.176903963D-04 Lambda=-5.98934829D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.01506109 RMS(Int)= 0.00024746 Iteration 2 RMS(Cart)= 0.00023614 RMS(Int)= 0.00012914 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63721 -0.00079 0.00000 -0.00011 -0.00008 2.63713 R2 2.63613 0.00169 0.00000 0.00096 0.00096 2.63709 R3 2.07802 0.00005 0.00000 -0.00007 -0.00007 2.07795 R4 2.63740 0.00181 0.00000 -0.00043 -0.00040 2.63700 R5 2.07719 0.00003 0.00000 0.00014 0.00014 2.07733 R6 2.80701 0.00333 0.00000 -0.00089 -0.00079 2.80622 R7 2.08320 0.00005 0.00000 -0.00007 -0.00007 2.08314 R8 4.07215 -0.00101 0.00000 0.02099 0.02089 4.09304 R9 4.54210 -0.00023 0.00000 0.01154 0.01160 4.55370 R10 2.88032 -0.00080 0.00000 0.00026 0.00028 2.88060 R11 2.12349 -0.00003 0.00000 0.00080 0.00080 2.12429 R12 2.12840 0.00016 0.00000 -0.00021 -0.00021 2.12820 R13 2.81153 0.00218 0.00000 0.00136 0.00135 2.81288 R14 2.12553 0.00027 0.00000 0.00060 0.00060 2.12613 R15 2.12724 -0.00064 0.00000 -0.00174 -0.00147 2.12577 R16 2.08387 -0.00009 0.00000 0.00012 0.00012 2.08398 R17 4.09569 -0.00123 0.00000 -0.01892 -0.01896 4.07673 R18 4.61072 -0.00073 0.00000 -0.00315 -0.00313 4.60759 R19 5.32397 0.00107 0.00000 0.07209 0.07197 5.39594 R20 4.88079 0.00030 0.00000 0.08927 0.08945 4.97024 R21 4.43732 -0.00014 0.00000 0.06842 0.06857 4.50590 R22 5.12962 0.00137 0.00000 0.03650 0.03663 5.16625 R23 2.66722 0.00131 0.00000 0.00051 0.00050 2.66772 R24 2.81008 0.00038 0.00000 0.00288 0.00275 2.81283 R25 2.06401 0.00041 0.00000 0.00090 0.00092 2.06493 R26 2.81315 0.00037 0.00000 -0.00118 -0.00127 2.81188 R27 2.06578 0.00023 0.00000 -0.00073 -0.00075 2.06503 R28 2.66110 0.00132 0.00000 0.00009 0.00000 2.66110 R29 2.30644 0.00051 0.00000 0.00007 0.00007 2.30651 R30 2.66554 -0.00003 0.00000 0.00245 0.00208 2.66763 R31 2.30027 0.00556 0.00000 0.00092 0.00066 2.30093 A1 2.06388 -0.00022 0.00000 -0.00124 -0.00131 2.06257 A2 2.10102 0.00010 0.00000 0.00037 0.00041 2.10143 A3 2.10525 0.00012 0.00000 0.00065 0.00069 2.10594 A4 2.05793 0.00018 0.00000 0.00181 0.00175 2.05968 A5 2.10467 -0.00018 0.00000 -0.00069 -0.00066 2.10402 A6 2.10889 0.00000 0.00000 -0.00069 -0.00066 2.10823 A7 2.08074 -0.00015 0.00000 0.00551 0.00539 2.08613 A8 2.10156 0.00008 0.00000 -0.00033 -0.00032 2.10123 A9 1.63644 -0.00001 0.00000 -0.00248 -0.00243 1.63401 A10 1.48793 -0.00003 0.00000 -0.00439 -0.00433 1.48361 A11 2.02791 -0.00002 0.00000 -0.00126 -0.00121 2.02671 A12 1.74133 0.00007 0.00000 -0.00996 -0.00998 1.73135 A13 2.20048 0.00017 0.00000 -0.01101 -0.01104 2.18944 A14 1.69403 0.00017 0.00000 0.00269 0.00268 1.69671 A15 1.38558 0.00014 0.00000 0.00546 0.00545 1.39103 A16 1.97803 -0.00021 0.00000 0.00020 -0.00017 1.97787 A17 1.92986 -0.00020 0.00000 -0.00168 -0.00154 1.92832 A18 1.86901 0.00042 0.00000 0.00396 0.00404 1.87306 A19 1.91840 0.00023 0.00000 -0.00090 -0.00081 1.91759 A20 1.90433 -0.00010 0.00000 0.00155 0.00167 1.90600 A21 1.85964 -0.00013 0.00000 -0.00318 -0.00324 1.85640 A22 1.98138 -0.00004 0.00000 0.00246 0.00207 1.98346 A23 1.90940 -0.00020 0.00000 -0.00089 -0.00081 1.90859 A24 1.90695 0.00035 0.00000 -0.00548 -0.00526 1.90169 A25 1.87480 0.00042 0.00000 -0.00327 -0.00315 1.87165 A26 1.92150 -0.00017 0.00000 0.00554 0.00569 1.92719 A27 1.86610 -0.00039 0.00000 0.00166 0.00148 1.86758 A28 2.09539 0.00037 0.00000 -0.00716 -0.00725 2.08814 A29 2.10214 -0.00023 0.00000 0.00256 0.00257 2.10472 A30 1.61401 -0.00003 0.00000 0.00290 0.00293 1.61694 A31 1.42350 -0.00026 0.00000 0.00540 0.00547 1.42898 A32 2.01686 -0.00013 0.00000 0.00155 0.00161 2.01847 A33 1.73033 0.00007 0.00000 0.01414 0.01408 1.74441 A34 2.19094 0.00025 0.00000 0.01446 0.01439 2.20533 A35 1.71790 -0.00010 0.00000 -0.00937 -0.00932 1.70858 A36 1.45248 -0.00013 0.00000 -0.01095 -0.01092 1.44156 A37 1.36936 -0.00016 0.00000 -0.02449 -0.02459 1.34477 A38 2.07549 -0.00043 0.00000 -0.03966 -0.03962 2.03588 A39 1.92423 -0.00018 0.00000 -0.03173 -0.03184 1.89239 A40 2.20042 0.00082 0.00000 -0.02296 -0.02344 2.17698 A41 0.90035 0.00003 0.00000 -0.01427 -0.01410 0.88625 A42 0.93647 0.00101 0.00000 -0.01037 -0.01033 0.92615 A43 0.86940 0.00064 0.00000 -0.00978 -0.00990 0.85950 A44 0.85616 0.00016 0.00000 -0.00900 -0.00906 0.84709 A45 1.86472 0.00026 0.00000 0.00487 0.00485 1.86957 A46 1.72177 -0.00008 0.00000 -0.00205 -0.00211 1.71966 A47 1.65615 0.00030 0.00000 0.01069 0.01063 1.66678 A48 2.29468 0.00030 0.00000 -0.00442 -0.00443 2.29025 A49 1.86917 -0.00014 0.00000 -0.00066 -0.00073 1.86844 A50 2.20246 -0.00050 0.00000 -0.00252 -0.00250 2.19996 A51 2.09771 0.00053 0.00000 -0.00237 -0.00238 2.09533 A52 1.88467 -0.00021 0.00000 -0.00440 -0.00446 1.88020 A53 1.76852 -0.00012 0.00000 -0.00305 -0.00311 1.76541 A54 1.86425 -0.00005 0.00000 0.00081 0.00080 1.86505 A55 2.19158 0.00003 0.00000 0.00204 0.00202 2.19360 A56 2.09568 0.00002 0.00000 0.00330 0.00327 2.09895 A57 1.90520 -0.00011 0.00000 0.00093 0.00085 1.90604 A58 2.35362 -0.00028 0.00000 0.00052 0.00056 2.35418 A59 2.02436 0.00039 0.00000 -0.00145 -0.00141 2.02295 A60 1.71418 0.00044 0.00000 0.01220 0.01208 1.72626 A61 1.88363 -0.00002 0.00000 -0.00048 -0.00041 1.88323 A62 1.90218 0.00032 0.00000 -0.00061 -0.00055 1.90163 A63 2.35172 0.00038 0.00000 -0.00177 -0.00166 2.35007 A64 2.02928 -0.00070 0.00000 0.00239 0.00221 2.03149 D1 -0.02444 0.00021 0.00000 0.00866 0.00866 -0.01577 D2 2.95480 0.00022 0.00000 0.01155 0.01159 2.96640 D3 -2.99433 0.00012 0.00000 0.01002 0.00999 -2.98435 D4 -0.01509 0.00013 0.00000 0.01291 0.01291 -0.00218 D5 0.59527 0.00008 0.00000 0.00822 0.00809 0.60336 D6 -2.95344 0.00011 0.00000 -0.00003 -0.00011 -2.95355 D7 -1.18580 -0.00005 0.00000 -0.00883 -0.00883 -1.19463 D8 -1.61022 -0.00015 0.00000 -0.01041 -0.01041 -1.62063 D9 -2.71845 0.00017 0.00000 0.00682 0.00673 -2.71171 D10 0.01602 0.00020 0.00000 -0.00143 -0.00146 0.01456 D11 1.78367 0.00004 0.00000 -0.01023 -0.01018 1.77348 D12 1.35924 -0.00006 0.00000 -0.01181 -0.01176 1.34748 D13 -0.60815 -0.00009 0.00000 0.00307 0.00316 -0.60499 D14 2.94963 0.00016 0.00000 -0.00729 -0.00724 2.94239 D15 1.19641 -0.00005 0.00000 -0.00887 -0.00884 1.18756 D16 1.64498 0.00004 0.00000 -0.01107 -0.01105 1.63394 D17 2.69621 -0.00008 0.00000 0.00017 0.00022 2.69643 D18 -0.02920 0.00017 0.00000 -0.01018 -0.01017 -0.03937 D19 -1.78243 -0.00003 0.00000 -0.01177 -0.01178 -1.79420 D20 -1.33385 0.00005 0.00000 -0.01397 -0.01398 -1.34783 D21 0.64469 0.00000 0.00000 -0.03537 -0.03537 0.60932 D22 2.80765 -0.00001 0.00000 -0.03770 -0.03774 2.76991 D23 -1.45618 -0.00003 0.00000 -0.04012 -0.04012 -1.49630 D24 -2.89596 -0.00022 0.00000 -0.02531 -0.02529 -2.92125 D25 -0.73300 -0.00023 0.00000 -0.02764 -0.02766 -0.76066 D26 1.28636 -0.00025 0.00000 -0.03006 -0.03003 1.25632 D27 -1.09955 0.00001 0.00000 -0.02800 -0.02796 -1.12751 D28 1.06341 0.00000 0.00000 -0.03033 -0.03033 1.03308 D29 3.08277 -0.00002 0.00000 -0.03275 -0.03270 3.05006 D30 -1.22051 0.00005 0.00000 -0.02515 -0.02511 -1.24563 D31 0.94244 0.00004 0.00000 -0.02748 -0.02748 0.91496 D32 2.96180 0.00002 0.00000 -0.02990 -0.02986 2.93194 D33 -0.96913 -0.00009 0.00000 -0.00575 -0.00577 -0.97490 D34 -2.92452 0.00009 0.00000 -0.00381 -0.00379 -2.92832 D35 1.13418 -0.00024 0.00000 -0.00244 -0.00252 1.13166 D36 -0.82122 -0.00006 0.00000 -0.00049 -0.00054 -0.82176 D37 -3.08596 -0.00020 0.00000 -0.00537 -0.00540 -3.09135 D38 1.24183 -0.00002 0.00000 -0.00342 -0.00342 1.23842 D39 -0.09266 0.00000 0.00000 0.05024 0.05022 -0.04243 D40 -2.18641 -0.00037 0.00000 0.05341 0.05345 -2.13296 D41 2.05933 0.00001 0.00000 0.05505 0.05512 2.11445 D42 -2.26186 0.00024 0.00000 0.05299 0.05298 -2.20888 D43 1.92758 -0.00013 0.00000 0.05616 0.05620 1.98378 D44 -0.10987 0.00026 0.00000 0.05779 0.05787 -0.05199 D45 1.98805 0.00033 0.00000 0.05644 0.05638 2.04443 D46 -0.10570 -0.00004 0.00000 0.05961 0.05960 -0.04610 D47 -2.14314 0.00035 0.00000 0.06125 0.06127 -2.08187 D48 -0.50713 -0.00010 0.00000 -0.03984 -0.03977 -0.54690 D49 3.02253 -0.00010 0.00000 -0.03233 -0.03232 2.99022 D50 1.20783 0.00001 0.00000 -0.02958 -0.02964 1.17819 D51 1.27002 0.00003 0.00000 -0.02747 -0.02746 1.24256 D52 1.60616 -0.00008 0.00000 -0.04169 -0.04169 1.56447 D53 -1.14736 -0.00008 0.00000 -0.03418 -0.03423 -1.18160 D54 -2.96207 0.00002 0.00000 -0.03143 -0.03155 -2.99362 D55 -2.89988 0.00005 0.00000 -0.02932 -0.02937 -2.92925 D56 -2.65113 -0.00039 0.00000 -0.03862 -0.03870 -2.68983 D57 0.87853 -0.00040 0.00000 -0.03111 -0.03124 0.84729 D58 -0.93617 -0.00029 0.00000 -0.02836 -0.02856 -0.96474 D59 -0.87398 -0.00027 0.00000 -0.02625 -0.02638 -0.90037 D60 -1.51293 -0.00029 0.00000 0.00124 0.00140 -1.51154 D61 -0.93445 0.00007 0.00000 -0.00664 -0.00600 -0.94045 D62 -1.54438 0.00013 0.00000 0.01310 0.01302 -1.53136 D63 -1.97049 -0.00068 0.00000 0.03108 0.03072 -1.93977 D64 0.67419 -0.00021 0.00000 0.00435 0.00426 0.67845 D65 1.25267 0.00015 0.00000 -0.00353 -0.00313 1.24953 D66 0.64274 0.00021 0.00000 0.01621 0.01588 0.65862 D67 0.21663 -0.00060 0.00000 0.03419 0.03358 0.25021 D68 2.70554 -0.00002 0.00000 0.00429 0.00433 2.70987 D69 -2.99916 0.00035 0.00000 -0.00359 -0.00306 -3.00223 D70 2.67409 0.00040 0.00000 0.01615 0.01595 2.69004 D71 2.24798 -0.00040 0.00000 0.03413 0.03366 2.28164 D72 2.52308 0.00023 0.00000 0.00074 0.00070 2.52377 D73 1.09749 -0.00002 0.00000 -0.00577 -0.00573 1.09176 D74 3.03304 -0.00014 0.00000 -0.00591 -0.00598 3.02706 D75 0.41158 -0.00016 0.00000 0.00537 0.00533 0.41691 D76 -1.01400 -0.00041 0.00000 -0.00114 -0.00110 -1.01510 D77 0.92155 -0.00053 0.00000 -0.00128 -0.00135 0.92020 D78 -1.64350 -0.00002 0.00000 0.00262 0.00259 -1.64091 D79 -3.06908 -0.00027 0.00000 -0.00389 -0.00384 -3.07292 D80 -1.13353 -0.00039 0.00000 -0.00403 -0.00409 -1.13762 D81 -0.56192 -0.00046 0.00000 -0.01029 -0.01036 -0.57228 D82 1.32483 -0.00041 0.00000 -0.01149 -0.01160 1.31323 D83 -1.29437 -0.00041 0.00000 -0.01902 -0.01909 -1.31346 D84 -3.04645 0.00014 0.00000 0.00604 0.00595 -3.04049 D85 -1.15970 0.00019 0.00000 0.00483 0.00471 -1.15499 D86 2.50429 0.00018 0.00000 -0.00270 -0.00278 2.50151 D87 2.12042 -0.00018 0.00000 0.00763 0.00776 2.12818 D88 -2.27602 -0.00013 0.00000 0.00643 0.00652 -2.26950 D89 1.38797 -0.00014 0.00000 -0.00110 -0.00097 1.38700 D90 0.40673 -0.00053 0.00000 -0.00003 -0.00027 0.40646 D91 1.15952 -0.00006 0.00000 -0.00542 -0.00532 1.15421 D92 2.40433 0.00100 0.00000 -0.00586 -0.00566 2.39867 D93 -0.07636 0.00019 0.00000 0.00819 0.00819 -0.06816 D94 1.81367 -0.00006 0.00000 0.00322 0.00313 1.81680 D95 -1.86413 -0.00006 0.00000 0.01561 0.01557 -1.84857 D96 -0.92459 -0.00004 0.00000 0.01493 0.01501 -0.90958 D97 0.96544 -0.00029 0.00000 0.00996 0.00994 0.97538 D98 -2.71237 -0.00029 0.00000 0.02235 0.02238 -2.68998 D99 -1.90758 0.00023 0.00000 0.00881 0.00891 -1.89868 D100 -0.01756 -0.00002 0.00000 0.00383 0.00384 -0.01372 D101 2.58782 -0.00001 0.00000 0.01622 0.01628 2.60410 D102 1.73538 0.00029 0.00000 0.02070 0.02074 1.75613 D103 -2.65778 0.00004 0.00000 0.01572 0.01568 -2.64210 D104 -0.05240 0.00004 0.00000 0.02811 0.02812 -0.02428 D105 -1.90648 -0.00019 0.00000 -0.00475 -0.00471 -1.91119 D106 1.23466 -0.00033 0.00000 -0.00234 -0.00231 1.23236 D107 0.02550 0.00001 0.00000 -0.00046 -0.00047 0.02502 D108 -3.11655 -0.00012 0.00000 0.00196 0.00193 -3.11462 D109 2.70171 -0.00037 0.00000 -0.01158 -0.01154 2.69017 D110 -0.44033 -0.00051 0.00000 -0.00917 -0.00914 -0.44947 D111 1.97503 -0.00028 0.00000 -0.01186 -0.01196 1.96307 D112 -1.17081 -0.00022 0.00000 -0.01299 -0.01303 -1.18384 D113 0.00417 0.00002 0.00000 -0.00604 -0.00605 -0.00188 D114 3.14152 0.00008 0.00000 -0.00717 -0.00712 3.13440 D115 -2.63653 0.00002 0.00000 -0.01721 -0.01727 -2.65380 D116 0.50082 0.00008 0.00000 -0.01834 -0.01834 0.48248 D117 -1.13442 0.00001 0.00000 0.00499 0.00513 -1.12929 D118 0.01183 -0.00001 0.00000 0.00577 0.00576 0.01759 D119 2.01052 -0.00004 0.00000 0.00588 0.00597 2.01649 D120 -3.12642 -0.00006 0.00000 0.00666 0.00660 -3.11982 D121 -0.02280 0.00000 0.00000 -0.00335 -0.00333 -0.02613 D122 3.11915 0.00011 0.00000 -0.00526 -0.00524 3.11391 Item Value Threshold Converged? Maximum Force 0.005565 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.092553 0.001800 NO RMS Displacement 0.015070 0.001200 NO Predicted change in Energy=-2.114561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022434 0.725628 -0.973873 2 6 0 1.427083 -0.484416 -0.408628 3 6 0 0.439338 -1.351768 0.059673 4 6 0 -0.795267 -0.794580 0.668345 5 6 0 -1.254254 0.506019 0.019186 6 6 0 -0.345349 0.989939 -1.055697 7 1 0 1.749956 1.370966 -1.487078 8 1 0 2.475973 -0.807378 -0.471357 9 1 0 0.693306 -2.387499 0.338836 10 1 0 -1.625800 -1.551449 0.636358 11 1 0 -0.577492 -0.608326 1.757472 12 1 0 -1.307003 1.314213 0.800142 13 1 0 -2.296283 0.366833 -0.381095 14 1 0 -0.717777 1.842460 -1.647867 15 6 0 -0.656961 -0.553669 -2.530201 16 6 0 -0.316414 -1.782246 -1.923970 17 6 0 -1.594188 -2.473145 -1.601413 18 8 0 -2.673326 -1.665009 -2.008081 19 6 0 -2.142834 -0.497429 -2.598064 20 8 0 -2.949774 0.302910 -3.034932 21 8 0 -1.890730 -3.540523 -1.089054 22 1 0 -0.054744 -0.008504 -3.261063 23 1 0 0.588188 -2.362117 -2.122929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395510 0.000000 3 C 2.392445 1.395438 0.000000 4 C 2.883046 2.488958 1.484988 0.000000 5 C 2.493533 2.890252 2.514213 1.524347 0.000000 6 C 1.395489 2.394564 2.709867 2.521757 1.488510 7 H 1.099603 2.170194 3.394619 3.976632 3.470194 8 H 2.171498 1.099277 2.173991 3.464115 3.985001 9 H 3.394568 2.172293 1.102348 2.204953 3.502515 10 H 3.845916 3.398625 2.153423 1.124126 2.179936 11 H 3.435032 2.953924 2.114041 1.126194 2.172880 12 H 2.986611 3.488756 3.271920 2.173995 1.125101 13 H 3.390281 3.819533 3.260596 2.168699 1.124910 14 H 2.174837 3.398601 3.802328 3.510673 2.202941 15 C 2.622809 2.974744 2.923402 3.210587 2.824725 16 C 2.997438 2.649605 2.165943 2.815117 3.145085 17 C 4.180032 3.808655 2.855156 2.933881 3.408418 18 O 4.521435 4.556907 3.749987 3.383491 3.291951 19 C 3.762019 4.187852 3.802772 3.545937 2.940490 20 O 4.495008 5.164710 4.878587 4.422742 3.499097 21 O 5.167188 4.561869 3.396974 3.439287 4.243559 22 H 2.632584 3.249413 3.616042 4.075112 3.530381 23 H 3.323111 2.677374 2.409712 3.487454 4.026097 6 7 8 9 10 6 C 0.000000 7 H 2.172919 0.000000 8 H 3.395830 2.510771 0.000000 9 H 3.798766 4.310050 2.516167 0.000000 10 H 3.310779 4.944211 4.313376 2.483094 0.000000 11 H 3.243804 4.456649 3.785624 2.606322 1.801479 12 H 2.115200 3.818324 4.519819 4.232814 2.887988 13 H 2.156268 4.313181 4.915419 4.128231 2.272567 14 H 1.102796 2.517511 4.313450 4.881670 4.190562 15 C 2.157311 3.253548 3.757456 3.662994 3.458513 16 C 2.905124 3.795195 3.295129 2.550717 2.884968 17 C 3.721606 5.096426 4.540706 3.000755 2.420360 18 O 3.657221 5.390177 5.441721 4.167040 2.846624 19 C 2.796804 4.458587 5.094343 4.499049 3.440897 20 O 3.342515 5.062021 6.102736 5.647357 4.320871 21 O 4.786899 6.126641 5.188421 3.169475 2.646441 22 H 2.438233 2.882170 3.850348 4.379323 4.476470 23 H 3.639610 3.961050 2.951039 2.464139 3.629407 11 12 13 14 15 11 H 0.000000 12 H 2.268221 0.000000 13 H 2.911811 1.808736 0.000000 14 H 4.197900 2.572738 2.504769 0.000000 15 C 4.288758 3.873335 2.855409 2.554143 0.000000 16 C 3.872888 4.241476 3.304374 3.657297 1.411698 17 C 3.974082 4.493776 3.169793 4.403941 2.329255 18 O 4.437171 4.316100 2.630138 4.031906 2.360808 19 C 4.629610 3.940618 2.384418 2.899783 1.488485 20 O 5.424501 4.292927 2.733860 3.045649 2.499094 21 O 4.292444 5.241971 3.991630 5.537562 3.538415 22 H 5.081215 4.450968 3.668731 2.543243 1.092716 23 H 4.414987 5.064731 4.336050 4.428284 2.233103 16 17 18 19 20 16 C 0.000000 17 C 1.487982 0.000000 18 O 2.361325 1.408191 0.000000 19 C 2.332589 2.279864 1.411647 0.000000 20 O 3.537895 3.405740 2.236862 1.217599 0.000000 21 O 2.503416 1.220551 2.230385 3.406037 4.436213 22 H 2.236615 3.346457 3.342296 2.244712 2.920499 23 H 1.092767 2.246569 3.337158 3.340853 4.522311 21 22 23 21 O 0.000000 22 H 4.534712 0.000000 23 H 2.933014 2.692248 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 -2.273908 -0.819444 -0.607407 2 6 0 -2.345362 0.571273 -0.698229 3 6 0 -1.443052 1.324371 0.054051 4 6 0 -1.019083 0.836835 1.391119 5 6 0 -0.903839 -0.681028 1.471405 6 6 0 -1.293250 -1.376600 0.214344 7 1 0 -2.860683 -1.452486 -1.288642 8 1 0 -2.986556 1.049796 -1.452082 9 1 0 -1.335111 2.406789 -0.124529 10 1 0 -0.044937 1.310409 1.691828 11 1 0 -1.786734 1.189989 2.135636 12 1 0 -1.578168 -1.063561 2.286759 13 1 0 0.148764 -0.952848 1.760476 14 1 0 -1.082829 -2.458670 0.182646 15 6 0 0.303974 -0.726068 -1.081678 16 6 0 0.270071 0.684998 -1.106863 17 6 0 1.390972 1.158957 -0.250689 18 8 0 2.075407 0.046000 0.274550 19 6 0 1.456675 -1.119828 -0.226213 20 8 0 1.949297 -2.181256 0.110300 21 8 0 1.824461 2.253044 0.073050 22 1 0 -0.039859 -1.391843 -1.877008 23 1 0 -0.086399 1.299328 -1.937325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239063 0.8821477 0.6752718 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8229609428 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.502185172745E-01 A.U. after 14 cycles Convg = 0.6255D-08 -V/T = 0.9997 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 0.002242893 -0.000791562 -0.000236614 2 6 0.000495264 0.001619651 -0.000415726 3 6 0.000458156 -0.003115151 -0.003387617 4 6 -0.002211586 0.002579733 0.001589362 5 6 -0.001076503 -0.002377195 0.001353810 6 6 -0.001050021 -0.000940207 -0.002282319 7 1 0.000042810 0.000114784 0.000132458 8 1 0.000020148 0.000012999 -0.000132163 9 1 0.000154996 0.000132082 0.000517236 10 1 0.000196097 -0.000071713 0.000152950 11 1 -0.000268699 0.000091044 0.000156416 12 1 -0.000645709 -0.000165052 0.000353003 13 1 0.000061701 0.002022507 0.000453875 14 1 0.000371581 -0.000165058 -0.000141732 15 6 -0.000722995 0.002283647 0.000940317 16 6 0.001912680 -0.000271713 0.001272395 17 6 0.000360592 -0.000606037 0.000071694 18 8 -0.000386537 0.002094133 -0.001348322 19 6 0.003776119 -0.004765855 0.002299619 20 8 -0.004374378 0.003361980 -0.001784053 21 8 0.000222924 -0.000710049 0.000406185 22 1 0.000378277 -0.000181939 0.000157923 23 1 0.000042190 -0.000151028 -0.000128699 ------------------------------------------------------------------- Cartesian Forces: Max 0.004765855 RMS 0.001529005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004815429 RMS 0.000543677 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 25 26 27 28 31 32 33 34 35 36 37 Eigenvalues --- -0.07626 -0.00100 0.00189 0.00500 0.00642 Eigenvalues --- 0.00815 0.00847 0.01009 0.01044 0.01195 Eigenvalues --- 0.01229 0.01591 0.01710 0.01800 0.02126 Eigenvalues --- 0.02276 0.02347 0.02570 0.02660 0.02818 Eigenvalues --- 0.03005 0.03034 0.03333 0.03407 0.03645 Eigenvalues --- 0.03818 0.04149 0.05023 0.05289 0.05483 Eigenvalues --- 0.05907 0.06381 0.07658 0.08410 0.09297 Eigenvalues --- 0.09929 0.10864 0.12115 0.13585 0.17339 Eigenvalues --- 0.20203 0.20615 0.21947 0.24212 0.26282 Eigenvalues --- 0.27582 0.28840 0.30202 0.31617 0.32318 Eigenvalues --- 0.33974 0.34590 0.35144 0.35331 0.35859 Eigenvalues --- 0.36912 0.41953 0.57563 0.64007 0.67456 Eigenvalues --- 0.77528 0.91021 1.214041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 R9 D101 D98 1 0.43614 0.43515 0.19868 0.16051 0.16044 D103 D9 D109 A48 D48 1 -0.15936 -0.15472 0.15456 -0.14824 0.14802 RFO step: Lambda0=9.844937079D-05 Lambda=-1.22482250D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.01235865 RMS(Int)= 0.00034394 Iteration 2 RMS(Cart)= 0.00020678 RMS(Int)= 0.00025880 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00025880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63713 -0.00090 0.00000 0.00117 0.00114 2.63827 R2 2.63709 0.00173 0.00000 -0.00161 -0.00171 2.63538 R3 2.07795 0.00003 0.00000 -0.00003 -0.00003 2.07792 R4 2.63700 0.00135 0.00000 -0.00230 -0.00223 2.63477 R5 2.07733 0.00002 0.00000 0.00031 0.00031 2.07764 R6 2.80622 0.00328 0.00000 0.01111 0.01092 2.81714 R7 2.08314 0.00004 0.00000 0.00002 0.00002 2.08315 R8 4.09304 -0.00098 0.00000 -0.02617 -0.02603 4.06701 R9 4.55370 -0.00031 0.00000 -0.03800 -0.03797 4.51573 R10 2.88060 -0.00077 0.00000 -0.00061 -0.00069 2.87991 R11 2.12429 -0.00010 0.00000 -0.00121 -0.00121 2.12308 R12 2.12820 0.00011 0.00000 -0.00044 -0.00044 2.12776 R13 2.81288 0.00174 0.00000 -0.00047 -0.00063 2.81224 R14 2.12613 0.00016 0.00000 0.00199 0.00199 2.12812 R15 2.12577 -0.00048 0.00000 0.00017 -0.00001 2.12576 R16 2.08398 -0.00018 0.00000 -0.00146 -0.00146 2.08252 R17 4.07673 -0.00112 0.00000 0.03908 0.03916 4.11588 R18 4.60759 -0.00079 0.00000 -0.05529 -0.05562 4.55197 R19 5.39594 0.00079 0.00000 0.03953 0.03959 5.43553 R20 4.97024 0.00014 0.00000 0.07443 0.07467 5.04491 R21 4.50590 -0.00017 0.00000 0.08391 0.08404 4.58994 R22 5.16625 0.00079 0.00000 0.10691 0.10715 5.27340 R23 2.66772 0.00089 0.00000 -0.00495 -0.00467 2.66305 R24 2.81283 -0.00011 0.00000 -0.00514 -0.00520 2.80763 R25 2.06493 0.00028 0.00000 -0.00196 -0.00159 2.06335 R26 2.81188 0.00007 0.00000 -0.00025 -0.00032 2.81155 R27 2.06503 0.00021 0.00000 0.00020 0.00017 2.06520 R28 2.66110 0.00148 0.00000 0.00610 0.00588 2.66698 R29 2.30651 0.00074 0.00000 -0.00030 -0.00030 2.30621 R30 2.66763 -0.00109 0.00000 -0.02084 -0.02114 2.64648 R31 2.30093 0.00482 0.00000 0.01024 0.00985 2.31078 A1 2.06257 -0.00022 0.00000 0.00107 0.00091 2.06348 A2 2.10143 0.00009 0.00000 -0.00066 -0.00060 2.10083 A3 2.10594 0.00014 0.00000 -0.00071 -0.00063 2.10531 A4 2.05968 0.00015 0.00000 0.00032 0.00030 2.05998 A5 2.10402 -0.00013 0.00000 -0.00283 -0.00287 2.10114 A6 2.10823 -0.00003 0.00000 0.00019 0.00013 2.10836 A7 2.08613 -0.00012 0.00000 -0.00422 -0.00419 2.08194 A8 2.10123 0.00000 0.00000 0.00045 0.00029 2.10152 A9 1.63401 -0.00001 0.00000 0.01613 0.01614 1.65014 A10 1.48361 -0.00004 0.00000 0.01794 0.01791 1.50152 A11 2.02671 0.00003 0.00000 -0.00176 -0.00175 2.02496 A12 1.73135 0.00011 0.00000 -0.00962 -0.00960 1.72175 A13 2.18944 0.00021 0.00000 -0.00647 -0.00645 2.18299 A14 1.69671 0.00014 0.00000 0.00721 0.00718 1.70388 A15 1.39103 0.00008 0.00000 0.00183 0.00183 1.39286 A16 1.97787 -0.00018 0.00000 -0.00101 -0.00106 1.97680 A17 1.92832 -0.00020 0.00000 -0.00383 -0.00384 1.92449 A18 1.87306 0.00039 0.00000 0.00056 0.00060 1.87365 A19 1.91759 0.00020 0.00000 0.00428 0.00430 1.92189 A20 1.90600 -0.00009 0.00000 -0.00053 -0.00052 1.90547 A21 1.85640 -0.00012 0.00000 0.00056 0.00055 1.85695 A22 1.98346 -0.00014 0.00000 0.00082 0.00079 1.98425 A23 1.90859 -0.00017 0.00000 -0.00383 -0.00388 1.90471 A24 1.90169 0.00050 0.00000 0.00254 0.00240 1.90408 A25 1.87165 0.00037 0.00000 0.00821 0.00832 1.87997 A26 1.92719 -0.00026 0.00000 0.01023 0.01024 1.93743 A27 1.86758 -0.00032 0.00000 -0.01947 -0.01949 1.84808 A28 2.08814 0.00045 0.00000 -0.00681 -0.00675 2.08139 A29 2.10472 -0.00029 0.00000 -0.00318 -0.00315 2.10157 A30 1.61694 -0.00012 0.00000 0.01572 0.01567 1.63261 A31 1.42898 -0.00036 0.00000 0.01009 0.01004 1.43902 A32 2.01847 -0.00017 0.00000 0.00826 0.00819 2.02666 A33 1.74441 0.00012 0.00000 -0.00751 -0.00741 1.73700 A34 2.20533 0.00028 0.00000 -0.00093 -0.00123 2.20410 A35 1.70858 0.00001 0.00000 -0.00479 -0.00484 1.70374 A36 1.44156 -0.00002 0.00000 -0.00654 -0.00623 1.43533 A37 1.34477 -0.00009 0.00000 -0.00919 -0.00915 1.33562 A38 2.03588 -0.00042 0.00000 -0.01838 -0.01837 2.01751 A39 1.89239 -0.00020 0.00000 -0.01431 -0.01432 1.87807 A40 2.17698 0.00080 0.00000 -0.01075 -0.01098 2.16600 A41 0.88625 -0.00014 0.00000 -0.01425 -0.01418 0.87208 A42 0.92615 0.00083 0.00000 -0.01077 -0.01073 0.91542 A43 0.85950 0.00032 0.00000 -0.02106 -0.02094 0.83856 A44 0.84709 0.00010 0.00000 -0.00425 -0.00430 0.84279 A45 1.86957 0.00026 0.00000 -0.01566 -0.01575 1.85382 A46 1.71966 -0.00004 0.00000 0.01441 0.01444 1.73410 A47 1.66678 0.00042 0.00000 -0.00720 -0.00742 1.65937 A48 2.29025 0.00015 0.00000 -0.04142 -0.04162 2.24863 A49 1.86844 -0.00009 0.00000 0.00417 0.00409 1.87254 A50 2.19996 -0.00052 0.00000 0.01286 0.01070 2.21066 A51 2.09533 0.00051 0.00000 0.01193 0.01244 2.10777 A52 1.88020 -0.00021 0.00000 0.01654 0.01650 1.89671 A53 1.76541 0.00007 0.00000 0.01717 0.01711 1.78252 A54 1.86505 -0.00012 0.00000 -0.00391 -0.00402 1.86103 A55 2.19360 0.00009 0.00000 0.00028 0.00011 2.19371 A56 2.09895 -0.00002 0.00000 -0.00920 -0.00918 2.08978 A57 1.90604 -0.00027 0.00000 -0.00425 -0.00425 1.90180 A58 2.35418 -0.00034 0.00000 -0.00170 -0.00171 2.35247 A59 2.02295 0.00062 0.00000 0.00593 0.00593 2.02888 A60 1.72626 0.00046 0.00000 -0.01171 -0.01166 1.71460 A61 1.88323 0.00000 0.00000 0.00374 0.00388 1.88711 A62 1.90163 0.00049 0.00000 0.00035 0.00034 1.90197 A63 2.35007 0.00038 0.00000 0.00767 0.00803 2.35810 A64 2.03149 -0.00087 0.00000 -0.00803 -0.00841 2.02308 D1 -0.01577 0.00015 0.00000 -0.01201 -0.01197 -0.02774 D2 2.96640 0.00013 0.00000 -0.02829 -0.02828 2.93812 D3 -2.98435 0.00006 0.00000 -0.00998 -0.00990 -2.99425 D4 -0.00218 0.00005 0.00000 -0.02627 -0.02621 -0.02839 D5 0.60336 0.00013 0.00000 0.02020 0.02015 0.62352 D6 -2.95355 0.00008 0.00000 0.01734 0.01740 -2.93615 D7 -1.19463 -0.00003 0.00000 0.02081 0.02076 -1.17387 D8 -1.62063 -0.00010 0.00000 0.01692 0.01727 -1.60336 D9 -2.71171 0.00021 0.00000 0.01818 0.01808 -2.69363 D10 0.01456 0.00016 0.00000 0.01531 0.01533 0.02988 D11 1.77348 0.00005 0.00000 0.01879 0.01869 1.79217 D12 1.34748 -0.00001 0.00000 0.01489 0.01520 1.36268 D13 -0.60499 -0.00007 0.00000 0.00246 0.00242 -0.60257 D14 2.94239 0.00019 0.00000 0.01837 0.01833 2.96072 D15 1.18756 0.00003 0.00000 0.00003 -0.00003 1.18753 D16 1.63394 0.00011 0.00000 0.00500 0.00500 1.63894 D17 2.69643 -0.00004 0.00000 0.01908 0.01908 2.71551 D18 -0.03937 0.00021 0.00000 0.03499 0.03499 -0.00438 D19 -1.79420 0.00005 0.00000 0.01665 0.01664 -1.77757 D20 -1.34783 0.00014 0.00000 0.02162 0.02167 -1.32616 D21 0.60932 0.00013 0.00000 0.00040 0.00040 0.60972 D22 2.76991 0.00010 0.00000 0.00233 0.00233 2.77223 D23 -1.49630 0.00008 0.00000 0.00130 0.00131 -1.49499 D24 -2.92125 -0.00012 0.00000 -0.01432 -0.01433 -2.93558 D25 -0.76066 -0.00015 0.00000 -0.01239 -0.01241 -0.77307 D26 1.25632 -0.00017 0.00000 -0.01341 -0.01342 1.24290 D27 -1.12751 0.00011 0.00000 -0.01172 -0.01175 -1.13925 D28 1.03308 0.00008 0.00000 -0.00979 -0.00982 1.02326 D29 3.05006 0.00006 0.00000 -0.01081 -0.01084 3.03922 D30 -1.24563 0.00013 0.00000 -0.01687 -0.01684 -1.26247 D31 0.91496 0.00010 0.00000 -0.01494 -0.01492 0.90004 D32 2.93194 0.00008 0.00000 -0.01596 -0.01594 2.91600 D33 -0.97490 -0.00014 0.00000 0.01004 0.01019 -0.96471 D34 -2.92832 0.00004 0.00000 0.00144 0.00127 -2.92705 D35 1.13166 -0.00025 0.00000 0.00771 0.00782 1.13948 D36 -0.82176 -0.00007 0.00000 -0.00089 -0.00110 -0.82286 D37 -3.09135 -0.00016 0.00000 0.00548 0.00556 -3.08580 D38 1.23842 0.00002 0.00000 -0.00312 -0.00337 1.23505 D39 -0.04243 -0.00016 0.00000 0.00605 0.00606 -0.03638 D40 -2.13296 -0.00042 0.00000 -0.00223 -0.00231 -2.13528 D41 2.11445 -0.00022 0.00000 0.02182 0.02180 2.13625 D42 -2.20888 0.00009 0.00000 0.00854 0.00857 -2.20031 D43 1.98378 -0.00018 0.00000 0.00025 0.00020 1.98398 D44 -0.05199 0.00002 0.00000 0.02431 0.02431 -0.02768 D45 2.04443 0.00016 0.00000 0.00574 0.00576 2.05019 D46 -0.04610 -0.00010 0.00000 -0.00255 -0.00261 -0.04870 D47 -2.08187 0.00010 0.00000 0.02151 0.02150 -2.06037 D48 -0.54690 0.00002 0.00000 -0.01567 -0.01567 -0.56257 D49 2.99022 0.00010 0.00000 -0.01051 -0.01060 2.97962 D50 1.17819 0.00007 0.00000 -0.00344 -0.00343 1.17476 D51 1.24256 0.00010 0.00000 -0.00775 -0.00800 1.23456 D52 1.56447 -0.00002 0.00000 -0.01426 -0.01424 1.55023 D53 -1.18160 0.00006 0.00000 -0.00910 -0.00917 -1.19076 D54 -2.99362 0.00003 0.00000 -0.00203 -0.00200 -2.99563 D55 -2.92925 0.00006 0.00000 -0.00634 -0.00657 -2.93582 D56 -2.68983 -0.00034 0.00000 -0.02737 -0.02729 -2.71712 D57 0.84729 -0.00025 0.00000 -0.02221 -0.02223 0.82507 D58 -0.96474 -0.00028 0.00000 -0.01514 -0.01506 -0.97980 D59 -0.90037 -0.00025 0.00000 -0.01945 -0.01963 -0.91999 D60 -1.51154 -0.00017 0.00000 0.00319 0.00316 -1.50838 D61 -0.94045 -0.00001 0.00000 -0.00990 -0.00969 -0.95014 D62 -1.53136 0.00030 0.00000 0.00892 0.00875 -1.52262 D63 -1.93977 -0.00031 0.00000 0.02676 0.02641 -1.91336 D64 0.67845 -0.00018 0.00000 0.01305 0.01302 0.69147 D65 1.24953 -0.00002 0.00000 -0.00005 0.00018 1.24971 D66 0.65862 0.00028 0.00000 0.01877 0.01861 0.67723 D67 0.25021 -0.00032 0.00000 0.03662 0.03627 0.28649 D68 2.70987 -0.00006 0.00000 0.01715 0.01711 2.72699 D69 -3.00223 0.00010 0.00000 0.00405 0.00427 -2.99796 D70 2.69004 0.00041 0.00000 0.02287 0.02270 2.71274 D71 2.28164 -0.00020 0.00000 0.04072 0.04036 2.32200 D72 2.52377 0.00038 0.00000 -0.00313 -0.00325 2.52053 D73 1.09176 -0.00001 0.00000 -0.00582 -0.00578 1.08598 D74 3.02706 -0.00005 0.00000 -0.00009 -0.00031 3.02675 D75 0.41691 -0.00007 0.00000 0.00142 0.00129 0.41820 D76 -1.01510 -0.00047 0.00000 -0.00128 -0.00124 -1.01635 D77 0.92020 -0.00051 0.00000 0.00446 0.00422 0.92442 D78 -1.64091 0.00007 0.00000 -0.00404 -0.00415 -1.64505 D79 -3.07292 -0.00033 0.00000 -0.00674 -0.00668 -3.07960 D80 -1.13762 -0.00037 0.00000 -0.00100 -0.00121 -1.13883 D81 -0.57228 -0.00043 0.00000 -0.00411 -0.00395 -0.57623 D82 1.31323 -0.00049 0.00000 -0.01795 -0.01772 1.29551 D83 -1.31346 -0.00043 0.00000 0.04012 0.03894 -1.27451 D84 -3.04049 0.00003 0.00000 -0.00373 -0.00357 -3.04407 D85 -1.15499 -0.00002 0.00000 -0.01757 -0.01735 -1.17234 D86 2.50151 0.00004 0.00000 0.04050 0.03932 2.54083 D87 2.12818 -0.00002 0.00000 0.01293 0.01308 2.14126 D88 -2.26950 -0.00007 0.00000 -0.00091 -0.00069 -2.27019 D89 1.38700 -0.00001 0.00000 0.05716 0.05597 1.44297 D90 0.40646 -0.00034 0.00000 0.01788 0.01760 0.42406 D91 1.15421 -0.00002 0.00000 0.00781 0.00779 1.16199 D92 2.39867 0.00108 0.00000 0.01336 0.01354 2.41221 D93 -0.06816 0.00011 0.00000 -0.00379 -0.00391 -0.07207 D94 1.81680 0.00004 0.00000 0.02093 0.02082 1.83762 D95 -1.84857 -0.00010 0.00000 -0.00668 -0.00663 -1.85520 D96 -0.90958 -0.00010 0.00000 0.00077 0.00072 -0.90886 D97 0.97538 -0.00016 0.00000 0.02548 0.02544 1.00083 D98 -2.68998 -0.00030 0.00000 -0.00212 -0.00201 -2.69199 D99 -1.89868 0.00008 0.00000 -0.01535 -0.01534 -1.91402 D100 -0.01372 0.00002 0.00000 0.00937 0.00938 -0.00434 D101 2.60410 -0.00012 0.00000 -0.01824 -0.01807 2.58603 D102 1.75613 0.00011 0.00000 -0.07565 -0.07643 1.67969 D103 -2.64210 0.00005 0.00000 -0.05094 -0.05171 -2.69381 D104 -0.02428 -0.00009 0.00000 -0.07855 -0.07916 -0.10344 D105 -1.91119 -0.00024 0.00000 0.00355 0.00362 -1.90757 D106 1.23236 -0.00029 0.00000 0.01231 0.01239 1.24475 D107 0.02502 0.00000 0.00000 -0.00668 -0.00667 0.01835 D108 -3.11462 -0.00005 0.00000 0.00208 0.00210 -3.11252 D109 2.69017 -0.00037 0.00000 0.04982 0.04967 2.73984 D110 -0.44947 -0.00042 0.00000 0.05857 0.05844 -0.39102 D111 1.96307 -0.00026 0.00000 0.01486 0.01486 1.97793 D112 -1.18384 -0.00020 0.00000 0.00996 0.01009 -1.17375 D113 -0.00188 -0.00001 0.00000 -0.00902 -0.00903 -0.01091 D114 3.13440 0.00005 0.00000 -0.01392 -0.01381 3.12059 D115 -2.65380 0.00007 0.00000 0.01348 0.01324 -2.64056 D116 0.48248 0.00013 0.00000 0.00859 0.00846 0.49094 D117 -1.12929 -0.00005 0.00000 -0.00118 -0.00095 -1.13024 D118 0.01759 0.00001 0.00000 0.00484 0.00490 0.02248 D119 2.01649 -0.00010 0.00000 0.00270 0.00285 2.01934 D120 -3.11982 -0.00003 0.00000 0.00872 0.00870 -3.11112 D121 -0.02613 -0.00001 0.00000 0.00103 0.00097 -0.02516 D122 3.11391 0.00003 0.00000 -0.00591 -0.00589 3.10802 Item Value Threshold Converged? Maximum Force 0.004815 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.065355 0.001800 NO RMS Displacement 0.012356 0.001200 NO Predicted change in Energy=-2.315200D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029069 0.735416 -0.961337 2 6 0 1.433770 -0.480771 -0.407947 3 6 0 0.447024 -1.352574 0.050580 4 6 0 -0.792183 -0.794192 0.662915 5 6 0 -1.245592 0.511179 0.020306 6 6 0 -0.337914 0.995056 -1.055171 7 1 0 1.759029 1.389945 -1.459177 8 1 0 2.480500 -0.807396 -0.488225 9 1 0 0.704098 -2.385911 0.335741 10 1 0 -1.620735 -1.551984 0.624532 11 1 0 -0.576317 -0.614243 1.753240 12 1 0 -1.298831 1.312320 0.809965 13 1 0 -2.295602 0.387060 -0.363726 14 1 0 -0.704572 1.844632 -1.653701 15 6 0 -0.670090 -0.566530 -2.536701 16 6 0 -0.326503 -1.781779 -1.911378 17 6 0 -1.604732 -2.475926 -1.598531 18 8 0 -2.681223 -1.668171 -2.023354 19 6 0 -2.152837 -0.513926 -2.614804 20 8 0 -2.968940 0.275047 -3.069516 21 8 0 -1.900320 -3.543942 -1.087326 22 1 0 -0.053465 0.005591 -3.232866 23 1 0 0.574449 -2.367993 -2.108812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396113 0.000000 3 C 2.392165 1.394258 0.000000 4 C 2.880079 2.489949 1.490765 0.000000 5 C 2.487566 2.889004 2.517824 1.523981 0.000000 6 C 1.394583 2.394959 2.711122 2.521822 1.488176 7 H 1.099589 2.170358 3.394427 3.972709 3.462491 8 H 2.170428 1.099442 2.173144 3.469259 3.985098 9 H 3.395688 2.171418 1.102356 2.208952 3.506268 10 H 3.842998 3.397574 2.155183 1.123485 2.182306 11 H 3.430419 2.954488 2.119295 1.125961 2.171995 12 H 2.981518 3.487921 3.275109 2.171568 1.126154 13 H 3.395869 3.829269 3.274137 2.170165 1.124903 14 H 2.171460 3.395866 3.801694 3.512517 2.207510 15 C 2.657814 2.994190 2.925719 3.210028 2.833892 16 C 3.012710 2.655463 2.152170 2.796278 3.135886 17 C 4.201861 3.825000 2.862025 2.933019 3.416491 18 O 4.546578 4.577403 3.766527 3.398286 3.314686 19 C 3.797280 4.211302 3.816658 3.559968 2.969468 20 O 4.543174 5.199910 4.904382 4.451133 3.545799 21 O 5.187494 4.578289 3.406897 3.442737 4.254353 22 H 2.619994 3.229331 3.588331 4.045055 3.501416 23 H 3.339839 2.681973 2.389620 3.467997 4.016879 6 7 8 9 10 6 C 0.000000 7 H 2.171711 0.000000 8 H 3.393188 2.508302 0.000000 9 H 3.801495 4.311810 2.515201 0.000000 10 H 3.309750 4.941619 4.314252 2.486701 0.000000 11 H 3.245590 4.448622 3.795472 2.605297 1.801152 12 H 2.121968 3.808614 4.523476 4.232437 2.888294 13 H 2.163399 4.318081 4.924772 4.144493 2.278594 14 H 1.102023 2.512749 4.305377 4.882594 4.191265 15 C 2.178032 3.299920 3.765700 3.667351 3.445031 16 C 2.905862 3.822795 3.294549 2.544927 2.856341 17 C 3.734673 5.126330 4.550373 3.013338 2.407475 18 O 3.677125 5.420904 5.453525 4.188182 2.854721 19 C 2.829033 4.501432 5.106494 4.513548 3.442963 20 O 3.390913 5.117605 6.126267 5.671656 4.336092 21 O 4.800484 6.154051 5.199922 3.185772 2.641311 22 H 2.408798 2.889212 3.822955 4.362126 4.445436 23 H 3.640421 3.993414 2.948694 2.448054 3.599427 11 12 13 14 15 11 H 0.000000 12 H 2.263502 0.000000 13 H 2.905183 1.796442 0.000000 14 H 4.203542 2.589623 2.513947 0.000000 15 C 4.291231 3.889160 2.876360 2.567992 0.000000 16 C 3.854215 4.233742 3.313071 3.655160 1.409224 17 C 3.969618 4.499470 3.193546 4.413678 2.323685 18 O 4.450174 4.338435 2.669652 4.047663 2.349849 19 C 4.644921 3.974109 2.428891 2.929844 1.485734 20 O 5.456598 4.349203 2.790562 3.097660 2.505365 21 O 4.290097 5.248312 4.016544 5.548633 3.532582 22 H 5.051616 4.427523 3.661238 2.509936 1.091877 23 H 4.394922 5.056989 4.344287 4.425972 2.230972 16 17 18 19 20 16 C 0.000000 17 C 1.487811 0.000000 18 O 2.360117 1.411303 0.000000 19 C 2.331900 2.276549 1.400459 0.000000 20 O 3.543204 3.404807 2.225608 1.222810 0.000000 21 O 2.502234 1.220394 2.237068 3.402639 4.433475 22 H 2.239548 3.351926 3.342082 2.249280 2.932453 23 H 1.092859 2.240728 3.331133 3.336417 4.523739 21 22 23 21 O 0.000000 22 H 4.540198 0.000000 23 H 2.924169 2.700310 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 -2.290428 -0.832074 -0.598851 2 6 0 -2.358397 0.558268 -0.705906 3 6 0 -1.454480 1.317471 0.036051 4 6 0 -1.030194 0.836408 1.381763 5 6 0 -0.919165 -0.680894 1.471118 6 6 0 -1.302320 -1.383365 0.216369 7 1 0 -2.886710 -1.470838 -1.266327 8 1 0 -2.988119 1.026638 -1.475876 9 1 0 -1.356314 2.400681 -0.143414 10 1 0 -0.056402 1.313105 1.676226 11 1 0 -1.797058 1.195465 2.123913 12 1 0 -1.594625 -1.052697 2.291933 13 1 0 0.125808 -0.955629 1.784102 14 1 0 -1.088129 -2.463775 0.180425 15 6 0 0.321931 -0.723881 -1.076190 16 6 0 0.265934 0.684149 -1.091299 17 6 0 1.389807 1.164085 -0.242683 18 8 0 2.084007 0.048710 0.272877 19 6 0 1.478355 -1.110689 -0.227387 20 8 0 1.994484 -2.168649 0.103666 21 8 0 1.818840 2.261258 0.075914 22 1 0 -0.057039 -1.399703 -1.845503 23 1 0 -0.086314 1.299335 -1.923050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2281892 0.8729227 0.6691773 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2705438707 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.498656179493E-01 A.U. after 14 cycles Convg = 0.8230D-08 -V/T = 0.9997 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 0.001218150 -0.000858995 -0.002224084 2 6 0.000317746 0.000872433 -0.001501240 3 6 -0.002872563 -0.000982725 0.000771130 4 6 0.001319793 0.000995437 0.000176910 5 6 -0.003101956 -0.002212539 0.002033615 6 6 -0.000861539 0.000378974 0.001284802 7 1 0.000112900 -0.000099596 -0.000249101 8 1 0.000189713 0.000308490 0.000674180 9 1 -0.000176428 0.000093986 0.000119691 10 1 -0.000101216 0.000101562 0.000211442 11 1 -0.000151032 0.000015557 0.000041177 12 1 0.000740863 0.000175607 -0.000221706 13 1 0.000644973 0.001042171 -0.001379438 14 1 -0.000307094 -0.000057986 -0.000032664 15 6 0.003045072 0.006016672 0.002571892 16 6 0.002659608 -0.001853415 -0.002266712 17 6 -0.000972772 -0.001437290 0.000857504 18 8 -0.003495966 -0.007653323 0.003677241 19 6 -0.001479304 0.007001590 -0.003765534 20 8 0.003084440 -0.001088885 0.001192405 21 8 -0.000519924 0.000724374 -0.000185127 22 1 -0.000062958 -0.001386741 -0.001547936 23 1 0.000769494 -0.000095358 -0.000238450 ------------------------------------------------------------------- Cartesian Forces: Max 0.007653323 RMS 0.002043432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005879587 RMS 0.000668214 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 26 27 28 29 31 32 33 34 35 36 37 38 Eigenvalues --- -0.07596 -0.00048 0.00240 0.00326 0.00677 Eigenvalues --- 0.00827 0.00875 0.01033 0.01170 0.01195 Eigenvalues --- 0.01290 0.01586 0.01727 0.01800 0.02145 Eigenvalues --- 0.02285 0.02416 0.02650 0.02833 0.02868 Eigenvalues --- 0.03023 0.03056 0.03332 0.03426 0.03701 Eigenvalues --- 0.03824 0.04151 0.05033 0.05287 0.05500 Eigenvalues --- 0.05924 0.06358 0.07663 0.08423 0.09336 Eigenvalues --- 0.09910 0.10902 0.12136 0.13637 0.17353 Eigenvalues --- 0.20320 0.20767 0.21995 0.24427 0.26251 Eigenvalues --- 0.27680 0.28996 0.30252 0.31650 0.32318 Eigenvalues --- 0.33971 0.34592 0.35147 0.35338 0.35865 Eigenvalues --- 0.36915 0.42039 0.57658 0.64092 0.67482 Eigenvalues --- 0.77523 0.91417 1.214111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 R9 D103 D98 1 0.43935 0.43402 0.19190 -0.16892 0.16157 D101 D109 D9 A48 D102 1 0.16035 0.15848 -0.15184 -0.15129 -0.14639 RFO step: Lambda0=1.422946412D-05 Lambda=-1.09307865D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.02165299 RMS(Int)= 0.00031707 Iteration 2 RMS(Cart)= 0.00033231 RMS(Int)= 0.00014942 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63827 -0.00038 0.00000 -0.00008 -0.00009 2.63818 R2 2.63538 0.00081 0.00000 0.00223 0.00227 2.63765 R3 2.07792 0.00013 0.00000 -0.00045 -0.00045 2.07748 R4 2.63477 0.00153 0.00000 0.00147 0.00142 2.63618 R5 2.07764 0.00004 0.00000 0.00002 0.00002 2.07767 R6 2.81714 -0.00009 0.00000 -0.00533 -0.00528 2.81186 R7 2.08315 -0.00010 0.00000 0.00020 0.00020 2.08335 R8 4.06701 -0.00060 0.00000 -0.00132 -0.00158 4.06543 R9 4.51573 0.00056 0.00000 0.01079 0.01100 4.52673 R10 2.87991 -0.00053 0.00000 -0.00055 -0.00055 2.87935 R11 2.12308 0.00000 0.00000 0.00116 0.00116 2.12424 R12 2.12776 0.00001 0.00000 -0.00028 -0.00028 2.12748 R13 2.81224 0.00112 0.00000 -0.00414 -0.00415 2.80809 R14 2.12812 -0.00007 0.00000 0.00013 0.00013 2.12825 R15 2.12576 -0.00059 0.00000 -0.00795 -0.00779 2.11797 R16 2.08252 0.00008 0.00000 0.00036 0.00036 2.08288 R17 4.11588 -0.00125 0.00000 -0.01099 -0.01109 4.10480 R18 4.55197 0.00012 0.00000 -0.04118 -0.04117 4.51080 R19 5.43553 0.00048 0.00000 0.03776 0.03748 5.47302 R20 5.04491 0.00126 0.00000 0.13142 0.13151 5.17642 R21 4.58994 -0.00004 0.00000 0.08526 0.08542 4.67536 R22 5.27340 -0.00057 0.00000 0.10266 0.10295 5.37634 R23 2.66305 0.00227 0.00000 0.00031 0.00047 2.66352 R24 2.80763 0.00105 0.00000 0.00094 0.00101 2.80864 R25 2.06335 -0.00006 0.00000 -0.00076 -0.00068 2.06267 R26 2.81155 0.00307 0.00000 0.00346 0.00336 2.81491 R27 2.06520 0.00025 0.00000 0.00080 0.00085 2.06606 R28 2.66698 0.00005 0.00000 -0.00683 -0.00704 2.65994 R29 2.30621 -0.00059 0.00000 -0.00035 -0.00035 2.30586 R30 2.64648 0.00588 0.00000 0.02174 0.02159 2.66807 R31 2.31078 -0.00285 0.00000 -0.00903 -0.00939 2.30138 A1 2.06348 -0.00041 0.00000 -0.00432 -0.00440 2.05909 A2 2.10083 0.00017 0.00000 0.00286 0.00286 2.10369 A3 2.10531 0.00030 0.00000 0.00281 0.00284 2.10815 A4 2.05998 0.00017 0.00000 -0.00004 -0.00018 2.05979 A5 2.10114 -0.00006 0.00000 -0.00110 -0.00105 2.10009 A6 2.10836 -0.00005 0.00000 -0.00004 0.00002 2.10838 A7 2.08194 0.00004 0.00000 0.00387 0.00413 2.08607 A8 2.10152 0.00010 0.00000 0.00107 0.00100 2.10253 A9 1.65014 -0.00050 0.00000 -0.02639 -0.02656 1.62358 A10 1.50152 -0.00052 0.00000 -0.04144 -0.04133 1.46019 A11 2.02496 -0.00016 0.00000 -0.00378 -0.00394 2.02101 A12 1.72175 0.00061 0.00000 0.02574 0.02580 1.74755 A13 2.18299 0.00063 0.00000 0.02931 0.02898 2.21198 A14 1.70388 -0.00005 0.00000 -0.00115 -0.00111 1.70277 A15 1.39286 0.00000 0.00000 0.01240 0.01252 1.40538 A16 1.97680 0.00021 0.00000 0.00173 0.00152 1.97832 A17 1.92449 -0.00009 0.00000 -0.00440 -0.00429 1.92020 A18 1.87365 0.00017 0.00000 0.00419 0.00421 1.87786 A19 1.92189 -0.00010 0.00000 -0.00172 -0.00178 1.92012 A20 1.90547 -0.00014 0.00000 -0.00023 -0.00006 1.90541 A21 1.85695 -0.00005 0.00000 0.00057 0.00054 1.85750 A22 1.98425 -0.00010 0.00000 -0.00316 -0.00316 1.98108 A23 1.90471 -0.00006 0.00000 -0.00021 -0.00012 1.90459 A24 1.90408 0.00029 0.00000 -0.01093 -0.01097 1.89312 A25 1.87997 -0.00022 0.00000 -0.00414 -0.00421 1.87576 A26 1.93743 -0.00018 0.00000 0.01150 0.01147 1.94890 A27 1.84808 0.00030 0.00000 0.00777 0.00777 1.85586 A28 2.08139 0.00045 0.00000 0.00412 0.00423 2.08562 A29 2.10157 -0.00018 0.00000 -0.00731 -0.00731 2.09426 A30 1.63261 -0.00054 0.00000 -0.00940 -0.00955 1.62307 A31 1.43902 -0.00075 0.00000 -0.00344 -0.00347 1.43554 A32 2.02666 -0.00011 0.00000 0.00071 0.00060 2.02726 A33 1.73700 0.00028 0.00000 0.01068 0.01064 1.74763 A34 2.20410 0.00027 0.00000 0.01361 0.01342 2.21752 A35 1.70374 -0.00011 0.00000 0.00501 0.00509 1.70883 A36 1.43533 0.00003 0.00000 -0.00699 -0.00692 1.42841 A37 1.33562 -0.00005 0.00000 -0.01091 -0.01099 1.32463 A38 2.01751 0.00025 0.00000 -0.02442 -0.02448 1.99303 A39 1.87807 0.00012 0.00000 -0.01441 -0.01459 1.86349 A40 2.16600 -0.00047 0.00000 -0.01517 -0.01559 2.15041 A41 0.87208 0.00094 0.00000 -0.01036 -0.01034 0.86174 A42 0.91542 -0.00044 0.00000 -0.01557 -0.01542 0.90000 A43 0.83856 0.00077 0.00000 -0.01502 -0.01492 0.82364 A44 0.84279 0.00003 0.00000 -0.00430 -0.00432 0.83847 A45 1.85382 0.00023 0.00000 0.00810 0.00791 1.86173 A46 1.73410 -0.00029 0.00000 0.02229 0.02227 1.75637 A47 1.65937 -0.00012 0.00000 0.02238 0.02234 1.68171 A48 2.24863 0.00079 0.00000 -0.02540 -0.02539 2.22324 A49 1.87254 -0.00001 0.00000 -0.00013 -0.00043 1.87210 A50 2.21066 -0.00025 0.00000 -0.00201 -0.00205 2.20861 A51 2.10777 -0.00006 0.00000 -0.00273 -0.00242 2.10535 A52 1.89671 -0.00063 0.00000 -0.00739 -0.00787 1.88884 A53 1.78252 -0.00058 0.00000 -0.01500 -0.01501 1.76751 A54 1.86103 0.00037 0.00000 0.00154 0.00169 1.86272 A55 2.19371 -0.00003 0.00000 0.00183 0.00195 2.19566 A56 2.08978 -0.00002 0.00000 0.00485 0.00457 2.09434 A57 1.90180 0.00017 0.00000 0.00402 0.00391 1.90571 A58 2.35247 0.00070 0.00000 0.00020 0.00025 2.35272 A59 2.02888 -0.00087 0.00000 -0.00428 -0.00423 2.02465 A60 1.71460 0.00000 0.00000 0.01021 0.00991 1.72452 A61 1.88711 -0.00023 0.00000 -0.00421 -0.00414 1.88297 A62 1.90197 -0.00030 0.00000 -0.00171 -0.00171 1.90026 A63 2.35810 -0.00052 0.00000 -0.00745 -0.00720 2.35089 A64 2.02308 0.00082 0.00000 0.00899 0.00856 2.03164 D1 -0.02774 0.00032 0.00000 -0.00649 -0.00647 -0.03421 D2 2.93812 0.00069 0.00000 -0.01396 -0.01402 2.92410 D3 -2.99425 -0.00015 0.00000 -0.01540 -0.01529 -3.00954 D4 -0.02839 0.00023 0.00000 -0.02286 -0.02284 -0.05123 D5 0.62352 -0.00064 0.00000 0.00567 0.00570 0.62921 D6 -2.93615 -0.00023 0.00000 -0.00086 -0.00077 -2.93693 D7 -1.17387 -0.00072 0.00000 -0.00200 -0.00184 -1.17570 D8 -1.60336 -0.00062 0.00000 -0.00935 -0.00915 -1.61251 D9 -2.69363 -0.00019 0.00000 0.01460 0.01454 -2.67909 D10 0.02988 0.00022 0.00000 0.00807 0.00807 0.03795 D11 1.79217 -0.00027 0.00000 0.00693 0.00701 1.79918 D12 1.36268 -0.00017 0.00000 -0.00041 -0.00031 1.36237 D13 -0.60257 0.00003 0.00000 0.00881 0.00874 -0.59384 D14 2.96072 0.00011 0.00000 0.00658 0.00646 2.96719 D15 1.18753 0.00046 0.00000 0.02396 0.02384 1.21137 D16 1.63894 0.00045 0.00000 0.01800 0.01793 1.65687 D17 2.71551 -0.00035 0.00000 0.01642 0.01643 2.73194 D18 -0.00438 -0.00027 0.00000 0.01419 0.01416 0.00978 D19 -1.77757 0.00008 0.00000 0.03157 0.03153 -1.74603 D20 -1.32616 0.00008 0.00000 0.02561 0.02563 -1.30053 D21 0.60972 -0.00006 0.00000 -0.00761 -0.00756 0.60216 D22 2.77223 -0.00012 0.00000 -0.01197 -0.01205 2.76018 D23 -1.49499 -0.00013 0.00000 -0.01126 -0.01132 -1.50630 D24 -2.93558 -0.00007 0.00000 -0.00442 -0.00433 -2.93991 D25 -0.77307 -0.00013 0.00000 -0.00879 -0.00883 -0.78190 D26 1.24290 -0.00015 0.00000 -0.00807 -0.00809 1.23481 D27 -1.13925 0.00016 0.00000 0.00704 0.00715 -1.13210 D28 1.02326 0.00010 0.00000 0.00267 0.00265 1.02591 D29 3.03922 0.00008 0.00000 0.00339 0.00339 3.04261 D30 -1.26247 0.00016 0.00000 0.02590 0.02628 -1.23619 D31 0.90004 0.00010 0.00000 0.02153 0.02178 0.92182 D32 2.91600 0.00009 0.00000 0.02225 0.02252 2.93852 D33 -0.96471 -0.00020 0.00000 -0.04418 -0.04385 -1.00856 D34 -2.92705 -0.00010 0.00000 -0.03634 -0.03622 -2.96327 D35 1.13948 -0.00015 0.00000 -0.04141 -0.04124 1.09824 D36 -0.82286 -0.00006 0.00000 -0.03357 -0.03361 -0.85647 D37 -3.08580 -0.00019 0.00000 -0.03964 -0.03947 -3.12527 D38 1.23505 -0.00009 0.00000 -0.03180 -0.03185 1.20320 D39 -0.03638 -0.00033 0.00000 0.00556 0.00559 -0.03079 D40 -2.13528 0.00006 0.00000 0.01307 0.01309 -2.12218 D41 2.13625 -0.00043 0.00000 0.00990 0.00989 2.14614 D42 -2.20031 -0.00028 0.00000 0.01139 0.01146 -2.18885 D43 1.98398 0.00011 0.00000 0.01889 0.01896 2.00294 D44 -0.02768 -0.00038 0.00000 0.01573 0.01576 -0.01192 D45 2.05019 -0.00008 0.00000 0.01182 0.01185 2.06205 D46 -0.04870 0.00031 0.00000 0.01932 0.01936 -0.02935 D47 -2.06037 -0.00017 0.00000 0.01616 0.01616 -2.04421 D48 -0.56257 0.00044 0.00000 -0.00582 -0.00587 -0.56843 D49 2.97962 0.00008 0.00000 0.00237 0.00227 2.98189 D50 1.17476 0.00008 0.00000 -0.00942 -0.00960 1.16515 D51 1.23456 -0.00004 0.00000 0.00297 0.00298 1.23754 D52 1.55023 0.00015 0.00000 -0.01102 -0.01095 1.53928 D53 -1.19076 -0.00022 0.00000 -0.00283 -0.00282 -1.19358 D54 -2.99563 -0.00021 0.00000 -0.01462 -0.01469 -3.01032 D55 -2.93582 -0.00034 0.00000 -0.00223 -0.00211 -2.93793 D56 -2.71712 0.00028 0.00000 0.00208 0.00213 -2.71499 D57 0.82507 -0.00008 0.00000 0.01026 0.01027 0.83533 D58 -0.97980 -0.00008 0.00000 -0.00152 -0.00160 -0.98140 D59 -0.91999 -0.00020 0.00000 0.01086 0.01098 -0.90901 D60 -1.50838 -0.00026 0.00000 -0.00256 -0.00229 -1.51067 D61 -0.95014 0.00092 0.00000 -0.00391 -0.00359 -0.95373 D62 -1.52262 -0.00040 0.00000 0.00857 0.00868 -1.51394 D63 -1.91336 -0.00009 0.00000 0.02802 0.02775 -1.88561 D64 0.69147 -0.00031 0.00000 -0.00643 -0.00629 0.68519 D65 1.24971 0.00086 0.00000 -0.00778 -0.00758 1.24213 D66 0.67723 -0.00046 0.00000 0.00469 0.00469 0.68192 D67 0.28649 -0.00015 0.00000 0.02415 0.02376 0.31024 D68 2.72699 -0.00049 0.00000 -0.00103 -0.00080 2.72619 D69 -2.99796 0.00068 0.00000 -0.00237 -0.00209 -3.00006 D70 2.71274 -0.00064 0.00000 0.01010 0.01017 2.72292 D71 2.32200 -0.00033 0.00000 0.02956 0.02924 2.35124 D72 2.52053 0.00026 0.00000 -0.00067 -0.00055 2.51998 D73 1.08598 0.00064 0.00000 -0.02265 -0.02271 1.06327 D74 3.02675 0.00059 0.00000 -0.01207 -0.01215 3.01460 D75 0.41820 -0.00012 0.00000 -0.00455 -0.00445 0.41375 D76 -1.01635 0.00026 0.00000 -0.02653 -0.02661 -1.04296 D77 0.92442 0.00021 0.00000 -0.01595 -0.01605 0.90837 D78 -1.64505 -0.00004 0.00000 -0.00918 -0.00910 -1.65416 D79 -3.07960 0.00033 0.00000 -0.03117 -0.03126 -3.11086 D80 -1.13883 0.00028 0.00000 -0.02058 -0.02070 -1.15953 D81 -0.57623 -0.00024 0.00000 0.00465 0.00455 -0.57168 D82 1.29551 0.00018 0.00000 -0.00387 -0.00426 1.29125 D83 -1.27451 -0.00026 0.00000 -0.00045 -0.00062 -1.27514 D84 -3.04407 0.00053 0.00000 0.01921 0.01919 -3.02488 D85 -1.17234 0.00095 0.00000 0.01069 0.01038 -1.16196 D86 2.54083 0.00051 0.00000 0.01411 0.01401 2.55484 D87 2.14126 -0.00037 0.00000 0.02682 0.02676 2.16802 D88 -2.27019 0.00005 0.00000 0.01830 0.01795 -2.25224 D89 1.44297 -0.00039 0.00000 0.02172 0.02159 1.46456 D90 0.42406 -0.00091 0.00000 -0.01509 -0.01520 0.40886 D91 1.16199 0.00007 0.00000 -0.01152 -0.01155 1.15045 D92 2.41221 -0.00165 0.00000 -0.01863 -0.01852 2.39369 D93 -0.07207 0.00004 0.00000 0.03778 0.03776 -0.03431 D94 1.83762 -0.00073 0.00000 0.01815 0.01806 1.85567 D95 -1.85520 -0.00014 0.00000 0.03454 0.03455 -1.82065 D96 -0.90886 0.00008 0.00000 0.03649 0.03648 -0.87238 D97 1.00083 -0.00069 0.00000 0.01686 0.01677 1.01760 D98 -2.69199 -0.00010 0.00000 0.03325 0.03327 -2.65872 D99 -1.91402 0.00028 0.00000 0.00966 0.00973 -1.90429 D100 -0.00434 -0.00049 0.00000 -0.00997 -0.00998 -0.01431 D101 2.58603 0.00010 0.00000 0.00641 0.00652 2.59255 D102 1.67969 0.00101 0.00000 0.02150 0.02140 1.70109 D103 -2.69381 0.00024 0.00000 0.00187 0.00169 -2.69211 D104 -0.10344 0.00083 0.00000 0.01826 0.01819 -0.08525 D105 -1.90757 0.00021 0.00000 0.00060 0.00064 -1.90692 D106 1.24475 0.00019 0.00000 0.02253 0.02251 1.26727 D107 0.01835 0.00034 0.00000 0.01813 0.01805 0.03640 D108 -3.11252 0.00032 0.00000 0.04006 0.03992 -3.07260 D109 2.73984 -0.00040 0.00000 0.00729 0.00728 2.74712 D110 -0.39102 -0.00042 0.00000 0.02922 0.02915 -0.36187 D111 1.97793 -0.00036 0.00000 -0.01533 -0.01575 1.96218 D112 -1.17375 -0.00027 0.00000 -0.02277 -0.02303 -1.19678 D113 -0.01091 0.00045 0.00000 -0.00139 -0.00141 -0.01232 D114 3.12059 0.00054 0.00000 -0.00883 -0.00869 3.11190 D115 -2.64056 -0.00008 0.00000 -0.01554 -0.01584 -2.65640 D116 0.49094 0.00001 0.00000 -0.02299 -0.02312 0.46782 D117 -1.13024 0.00045 0.00000 0.02144 0.02147 -1.10877 D118 0.02248 -0.00025 0.00000 0.01270 0.01264 0.03512 D119 2.01934 0.00037 0.00000 0.02731 0.02720 2.04654 D120 -3.11112 -0.00033 0.00000 0.01857 0.01837 -3.09276 D121 -0.02516 -0.00006 0.00000 -0.01888 -0.01880 -0.04396 D122 3.10802 -0.00005 0.00000 -0.03619 -0.03626 3.07176 Item Value Threshold Converged? Maximum Force 0.005880 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 0.087708 0.001800 NO RMS Displacement 0.021736 0.001200 NO Predicted change in Energy=-3.993868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030843 0.723318 -0.967967 2 6 0 1.419622 -0.499381 -0.417640 3 6 0 0.421880 -1.352016 0.055192 4 6 0 -0.803557 -0.775716 0.671828 5 6 0 -1.241181 0.536519 0.032962 6 6 0 -0.334810 0.999997 -1.049540 7 1 0 1.766990 1.371759 -1.464141 8 1 0 2.457514 -0.848129 -0.517416 9 1 0 0.663000 -2.388027 0.344960 10 1 0 -1.642780 -1.522439 0.630507 11 1 0 -0.585921 -0.601408 1.762564 12 1 0 -1.265415 1.340608 0.821144 13 1 0 -2.294785 0.420152 -0.331078 14 1 0 -0.688763 1.856589 -1.646065 15 6 0 -0.677608 -0.555052 -2.526907 16 6 0 -0.312635 -1.774772 -1.922181 17 6 0 -1.578863 -2.496400 -1.614300 18 8 0 -2.671601 -1.705757 -2.016897 19 6 0 -2.161296 -0.531057 -2.611102 20 8 0 -2.980000 0.235215 -3.086167 21 8 0 -1.853907 -3.580175 -1.125738 22 1 0 -0.071859 0.035126 -3.216957 23 1 0 0.603213 -2.338044 -2.120354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396066 0.000000 3 C 2.392635 1.395008 0.000000 4 C 2.881155 2.491150 1.487971 0.000000 5 C 2.489748 2.890675 2.516512 1.523688 0.000000 6 C 1.395784 2.392794 2.706470 2.517139 1.485978 7 H 1.099353 2.171864 3.396564 3.972622 3.462374 8 H 2.169754 1.099454 2.173842 3.471905 3.987544 9 H 3.396992 2.172791 1.102462 2.203901 3.503743 10 H 3.840156 3.394638 2.150082 1.124098 2.181204 11 H 3.438695 2.964102 2.119952 1.125813 2.171582 12 H 2.975695 3.482753 3.268619 2.171275 1.126222 13 H 3.399608 3.827513 3.266504 2.158630 1.120780 14 H 2.168217 3.391889 3.797756 3.509250 2.206101 15 C 2.642599 2.974976 2.917406 3.208810 2.839379 16 C 2.992643 2.625068 2.151334 2.822765 3.166521 17 C 4.194627 3.796182 2.846013 2.964496 3.467867 18 O 4.550687 4.555335 3.740094 3.403499 3.357950 19 C 3.803039 4.199436 3.802091 3.561032 2.996233 20 O 4.562004 5.197821 4.894918 4.458858 3.583748 21 O 5.183312 4.550680 3.396835 3.492774 4.320323 22 H 2.597598 3.216580 3.588161 4.039245 3.490084 23 H 3.298909 2.635611 2.395440 3.495161 4.037534 6 7 8 9 10 6 C 0.000000 7 H 2.174319 0.000000 8 H 3.390545 2.510182 0.000000 9 H 3.797231 4.315974 2.516994 0.000000 10 H 3.300913 4.938670 4.311012 2.479395 0.000000 11 H 3.245841 4.454347 3.810731 2.600272 1.801888 12 H 2.116955 3.797233 4.521339 4.224719 2.894094 13 H 2.166544 4.322893 4.922154 4.134173 2.263496 14 H 1.102213 2.509757 4.299814 4.879365 4.184585 15 C 2.172165 3.289093 3.735363 3.661235 3.440444 16 C 2.908838 3.799382 3.241259 2.543201 2.889494 17 C 3.753854 5.116634 4.495808 2.979328 2.447825 18 O 3.703711 5.429340 5.412189 4.142876 2.846195 19 C 2.849325 4.513055 5.081089 4.490356 3.429246 20 O 3.424876 5.143600 6.110538 5.650264 4.323329 21 O 4.826120 6.143864 5.140280 3.149442 2.713531 22 H 2.387010 2.870596 3.803339 4.370233 4.438106 23 H 3.628919 3.943049 2.868395 2.466545 3.643753 11 12 13 14 15 11 H 0.000000 12 H 2.262611 0.000000 13 H 2.889141 1.798459 0.000000 14 H 4.203698 2.585707 2.524251 0.000000 15 C 4.290701 3.892106 2.896196 2.567493 0.000000 16 C 3.876702 4.259016 3.358306 3.661215 1.409474 17 C 3.997517 4.555465 3.265805 4.443174 2.326788 18 O 4.455780 4.394562 2.739246 4.093833 2.358016 19 C 4.649271 4.010741 2.474092 2.966564 1.486269 20 O 5.471906 4.407808 2.845038 3.154760 2.497659 21 O 4.338563 5.324544 4.102252 5.584505 3.535296 22 H 5.046293 4.408528 3.663052 2.483144 1.091518 23 H 4.416673 5.067214 4.382642 4.414646 2.232678 16 17 18 19 20 16 C 0.000000 17 C 1.489588 0.000000 18 O 2.361875 1.407578 0.000000 19 C 2.332165 2.279346 1.411882 0.000000 20 O 3.536912 3.404600 2.237369 1.217840 0.000000 21 O 2.503860 1.220208 2.230746 3.405571 4.434925 22 H 2.238336 3.353833 3.351041 2.247971 2.917949 23 H 1.093309 2.245579 3.336899 3.338945 4.515958 21 22 23 21 O 0.000000 22 H 4.540846 0.000000 23 H 2.927386 2.700036 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 -2.292036 -0.783995 -0.643037 2 6 0 -2.319960 0.609468 -0.723539 3 6 0 -1.420517 1.329446 0.063025 4 6 0 -1.041575 0.810529 1.405107 5 6 0 -0.972787 -0.710340 1.467176 6 6 0 -1.337772 -1.372864 0.188122 7 1 0 -2.892729 -1.395353 -1.331504 8 1 0 -2.906402 1.108561 -1.508262 9 1 0 -1.291700 2.414192 -0.085826 10 1 0 -0.059434 1.253482 1.725713 11 1 0 -1.811098 1.176167 2.141040 12 1 0 -1.687117 -1.080147 2.255433 13 1 0 0.053223 -1.005708 1.808073 14 1 0 -1.154132 -2.458299 0.133522 15 6 0 0.316412 -0.726593 -1.062602 16 6 0 0.278883 0.682179 -1.086463 17 6 0 1.404652 1.155519 -0.233548 18 8 0 2.083269 0.042120 0.296638 19 6 0 1.471693 -1.122770 -0.215628 20 8 0 1.988277 -2.183356 0.086751 21 8 0 1.849360 2.249375 0.074061 22 1 0 -0.066058 -1.400064 -1.831735 23 1 0 -0.073751 1.298592 -1.917733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239971 0.8694856 0.6683841 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9169305873 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.498310438260E-01 A.U. after 15 cycles Convg = 0.4683D-08 -V/T = 0.9997 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 0.000922500 -0.001130933 -0.000280645 2 6 0.000795825 0.001578582 -0.000993288 3 6 -0.000174478 -0.001925358 -0.000424032 4 6 -0.000252815 0.000447633 0.000582397 5 6 -0.001289517 -0.003329512 0.003730230 6 6 0.000156734 0.001849355 -0.000625682 7 1 -0.000096566 -0.000367061 -0.000638700 8 1 0.000288531 0.000387251 0.001181310 9 1 0.000164640 -0.000054795 -0.000049336 10 1 -0.000083339 0.000064411 0.000010399 11 1 0.000064009 -0.000139682 0.000046730 12 1 0.000184025 0.000223648 -0.000150053 13 1 -0.001409617 0.001899437 -0.003202629 14 1 -0.000675078 -0.000083382 -0.000086162 15 6 0.001543041 0.004539399 0.002468843 16 6 0.000741485 -0.002174305 0.000207823 17 6 0.000347912 -0.000408887 -0.000133413 18 8 -0.000752290 0.001898488 -0.001160750 19 6 0.003306009 -0.004064313 0.001893710 20 8 -0.003889412 0.003192304 -0.000457855 21 8 0.000152556 -0.000719347 0.001114202 22 1 -0.000055137 -0.001543415 -0.002565196 23 1 0.000010981 -0.000139518 -0.000467901 ------------------------------------------------------------------- Cartesian Forces: Max 0.004539399 RMS 0.001559423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004327823 RMS 0.000510188 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 27 28 29 31 32 33 34 35 37 38 39 Eigenvalues --- -0.07590 -0.00055 0.00270 0.00470 0.00687 Eigenvalues --- 0.00857 0.00885 0.01036 0.01181 0.01241 Eigenvalues --- 0.01311 0.01608 0.01730 0.01810 0.02150 Eigenvalues --- 0.02288 0.02429 0.02649 0.02833 0.02884 Eigenvalues --- 0.03019 0.03074 0.03334 0.03434 0.03699 Eigenvalues --- 0.03846 0.04203 0.05027 0.05295 0.05520 Eigenvalues --- 0.05932 0.06362 0.07674 0.08431 0.09354 Eigenvalues --- 0.09890 0.10891 0.12141 0.13640 0.17353 Eigenvalues --- 0.20383 0.20838 0.22112 0.24477 0.26247 Eigenvalues --- 0.27706 0.29052 0.30239 0.31635 0.32318 Eigenvalues --- 0.33970 0.34592 0.35147 0.35339 0.35865 Eigenvalues --- 0.36919 0.42072 0.57661 0.64025 0.67504 Eigenvalues --- 0.77521 0.91662 1.214231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 R9 D103 D101 1 0.44023 0.43583 0.19300 -0.16740 0.15987 D98 D109 D9 D102 D48 1 0.15710 0.15526 -0.15502 -0.14720 0.14644 RFO step: Lambda0=3.184961632D-05 Lambda=-9.86127877D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.01740345 RMS(Int)= 0.00030553 Iteration 2 RMS(Cart)= 0.00024679 RMS(Int)= 0.00014482 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63818 -0.00035 0.00000 0.00028 0.00027 2.63845 R2 2.63765 0.00104 0.00000 -0.00013 -0.00015 2.63750 R3 2.07748 0.00001 0.00000 -0.00013 -0.00013 2.07734 R4 2.63618 0.00162 0.00000 0.00029 0.00030 2.63649 R5 2.07767 0.00004 0.00000 -0.00008 -0.00008 2.07758 R6 2.81186 0.00148 0.00000 -0.00071 -0.00057 2.81128 R7 2.08335 0.00007 0.00000 0.00002 0.00002 2.08337 R8 4.06543 -0.00011 0.00000 -0.00430 -0.00446 4.06097 R9 4.52673 0.00030 0.00000 0.01149 0.01164 4.53836 R10 2.87935 0.00036 0.00000 -0.00245 -0.00236 2.87699 R11 2.12424 0.00002 0.00000 -0.00018 -0.00018 2.12406 R12 2.12748 0.00004 0.00000 0.00034 0.00034 2.12781 R13 2.80809 0.00176 0.00000 -0.00013 -0.00023 2.80786 R14 2.12825 0.00005 0.00000 -0.00059 -0.00059 2.12766 R15 2.11797 0.00090 0.00000 0.00098 0.00119 2.11916 R16 2.08288 0.00020 0.00000 0.00005 0.00005 2.08294 R17 4.10480 -0.00066 0.00000 0.00526 0.00519 4.10998 R18 4.51080 0.00049 0.00000 0.04654 0.04643 4.55722 R19 5.47302 0.00081 0.00000 -0.04107 -0.04129 5.43172 R20 5.17642 -0.00049 0.00000 -0.13265 -0.13262 5.04380 R21 4.67536 -0.00068 0.00000 -0.09205 -0.09184 4.58351 R22 5.37634 -0.00003 0.00000 -0.10356 -0.10315 5.27319 R23 2.66352 0.00184 0.00000 0.00053 0.00059 2.66411 R24 2.80864 0.00027 0.00000 -0.00079 -0.00071 2.80793 R25 2.06267 0.00044 0.00000 -0.00023 -0.00010 2.06257 R26 2.81491 0.00027 0.00000 0.00294 0.00283 2.81775 R27 2.06606 0.00013 0.00000 0.00051 0.00055 2.06661 R28 2.65994 0.00175 0.00000 -0.00091 -0.00112 2.65882 R29 2.30586 0.00105 0.00000 0.00008 0.00008 2.30594 R30 2.66807 -0.00053 0.00000 0.00678 0.00647 2.67455 R31 2.30138 0.00433 0.00000 -0.00205 -0.00248 2.29891 A1 2.05909 0.00030 0.00000 -0.00169 -0.00174 2.05735 A2 2.10369 -0.00014 0.00000 0.00065 0.00066 2.10435 A3 2.10815 -0.00015 0.00000 0.00092 0.00095 2.10910 A4 2.05979 -0.00004 0.00000 0.00083 0.00080 2.06059 A5 2.10009 0.00011 0.00000 0.00021 0.00019 2.10029 A6 2.10838 -0.00005 0.00000 0.00069 0.00067 2.10905 A7 2.08607 -0.00017 0.00000 -0.00045 -0.00046 2.08561 A8 2.10253 0.00010 0.00000 -0.00217 -0.00219 2.10034 A9 1.62358 0.00002 0.00000 0.00428 0.00430 1.62789 A10 1.46019 0.00012 0.00000 0.01474 0.01479 1.47498 A11 2.02101 0.00003 0.00000 0.00118 0.00121 2.02222 A12 1.74755 0.00003 0.00000 0.00101 0.00099 1.74854 A13 2.21198 0.00003 0.00000 -0.00264 -0.00285 2.20913 A14 1.70277 0.00006 0.00000 -0.00194 -0.00196 1.70081 A15 1.40538 0.00002 0.00000 -0.01050 -0.01042 1.39496 A16 1.97832 0.00014 0.00000 -0.00185 -0.00201 1.97631 A17 1.92020 -0.00007 0.00000 0.00242 0.00246 1.92266 A18 1.87786 -0.00003 0.00000 -0.00011 -0.00006 1.87780 A19 1.92012 -0.00006 0.00000 0.00052 0.00057 1.92069 A20 1.90541 0.00001 0.00000 0.00084 0.00089 1.90630 A21 1.85750 0.00001 0.00000 -0.00187 -0.00190 1.85560 A22 1.98108 -0.00020 0.00000 0.00179 0.00167 1.98275 A23 1.90459 0.00005 0.00000 -0.00008 -0.00010 1.90449 A24 1.89312 0.00074 0.00000 0.00430 0.00446 1.89758 A25 1.87576 0.00001 0.00000 -0.00056 -0.00048 1.87528 A26 1.94890 -0.00058 0.00000 -0.01119 -0.01126 1.93763 A27 1.85586 -0.00001 0.00000 0.00617 0.00612 1.86198 A28 2.08562 0.00004 0.00000 0.00815 0.00813 2.09375 A29 2.09426 0.00025 0.00000 0.00045 0.00038 2.09464 A30 1.62307 -0.00017 0.00000 -0.01319 -0.01325 1.60982 A31 1.43554 -0.00028 0.00000 -0.01899 -0.01894 1.41660 A32 2.02726 -0.00021 0.00000 -0.00180 -0.00185 2.02541 A33 1.74763 0.00005 0.00000 -0.00360 -0.00362 1.74401 A34 2.21752 0.00013 0.00000 -0.00721 -0.00735 2.21017 A35 1.70883 -0.00007 0.00000 0.00060 0.00069 1.70952 A36 1.42841 0.00007 0.00000 0.01044 0.01050 1.43891 A37 1.32463 -0.00008 0.00000 0.01651 0.01652 1.34115 A38 1.99303 -0.00034 0.00000 0.03509 0.03519 2.02822 A39 1.86349 -0.00011 0.00000 0.02066 0.02041 1.88390 A40 2.15041 0.00087 0.00000 0.01386 0.01305 2.16346 A41 0.86174 0.00008 0.00000 0.01497 0.01509 0.87683 A42 0.90000 0.00085 0.00000 0.01207 0.01218 0.91217 A43 0.82364 0.00045 0.00000 0.02039 0.02057 0.84422 A44 0.83847 0.00024 0.00000 0.00302 0.00300 0.84147 A45 1.86173 0.00021 0.00000 0.00229 0.00219 1.86392 A46 1.75637 -0.00008 0.00000 -0.02582 -0.02589 1.73048 A47 1.68171 0.00027 0.00000 -0.01553 -0.01557 1.66614 A48 2.22324 0.00061 0.00000 0.02973 0.02968 2.25292 A49 1.87210 -0.00026 0.00000 0.00103 0.00079 1.87289 A50 2.20861 -0.00046 0.00000 -0.00148 -0.00164 2.20697 A51 2.10535 0.00044 0.00000 -0.00084 -0.00040 2.10494 A52 1.88884 -0.00024 0.00000 -0.00373 -0.00397 1.88487 A53 1.76751 -0.00004 0.00000 0.00083 0.00076 1.76827 A54 1.86272 -0.00007 0.00000 -0.00049 -0.00037 1.86235 A55 2.19566 0.00005 0.00000 -0.00107 -0.00102 2.19464 A56 2.09434 0.00008 0.00000 -0.00162 -0.00174 2.09260 A57 1.90571 -0.00023 0.00000 0.00135 0.00124 1.90694 A58 2.35272 -0.00036 0.00000 -0.00006 -0.00001 2.35271 A59 2.02465 0.00060 0.00000 -0.00121 -0.00116 2.02349 A60 1.72452 0.00045 0.00000 -0.00565 -0.00576 1.71875 A61 1.88297 0.00007 0.00000 -0.00136 -0.00126 1.88171 A62 1.90026 0.00051 0.00000 0.00002 0.00008 1.90034 A63 2.35089 0.00036 0.00000 -0.00030 0.00003 2.35092 A64 2.03164 -0.00086 0.00000 0.00070 0.00020 2.03184 D1 -0.03421 0.00040 0.00000 0.00674 0.00675 -0.02746 D2 2.92410 0.00052 0.00000 0.01733 0.01729 2.94139 D3 -3.00954 0.00030 0.00000 0.00745 0.00751 -3.00203 D4 -0.05123 0.00042 0.00000 0.01803 0.01805 -0.03318 D5 0.62921 -0.00031 0.00000 -0.01843 -0.01847 0.61074 D6 -2.93693 -0.00014 0.00000 -0.00083 -0.00078 -2.93770 D7 -1.17570 -0.00028 0.00000 -0.00794 -0.00781 -1.18351 D8 -1.61251 -0.00031 0.00000 -0.00049 -0.00035 -1.61286 D9 -2.67909 -0.00020 0.00000 -0.01916 -0.01926 -2.69835 D10 0.03795 -0.00003 0.00000 -0.00157 -0.00156 0.03639 D11 1.79918 -0.00017 0.00000 -0.00867 -0.00859 1.79059 D12 1.36237 -0.00020 0.00000 -0.00122 -0.00113 1.36124 D13 -0.59384 -0.00024 0.00000 -0.00560 -0.00560 -0.59943 D14 2.96719 -0.00012 0.00000 -0.00198 -0.00202 2.96517 D15 1.21137 -0.00023 0.00000 -0.00195 -0.00197 1.20940 D16 1.65687 -0.00019 0.00000 0.00053 0.00040 1.65727 D17 2.73194 -0.00038 0.00000 -0.01618 -0.01614 2.71581 D18 0.00978 -0.00026 0.00000 -0.01256 -0.01256 -0.00278 D19 -1.74603 -0.00037 0.00000 -0.01254 -0.01251 -1.75854 D20 -1.30053 -0.00033 0.00000 -0.01005 -0.01014 -1.31068 D21 0.60216 0.00002 0.00000 0.01620 0.01618 0.61835 D22 2.76018 -0.00001 0.00000 0.01739 0.01735 2.77753 D23 -1.50630 -0.00006 0.00000 0.01638 0.01636 -1.48994 D24 -2.93991 -0.00007 0.00000 0.01198 0.01199 -2.92792 D25 -0.78190 -0.00011 0.00000 0.01316 0.01315 -0.76874 D26 1.23481 -0.00015 0.00000 0.01216 0.01216 1.24697 D27 -1.13210 0.00002 0.00000 0.01065 0.01063 -1.12148 D28 1.02591 -0.00001 0.00000 0.01184 0.01179 1.03770 D29 3.04261 -0.00006 0.00000 0.01083 0.01081 3.05342 D30 -1.23619 -0.00001 0.00000 -0.00308 -0.00302 -1.23921 D31 0.92182 -0.00004 0.00000 -0.00190 -0.00185 0.91997 D32 2.93852 -0.00009 0.00000 -0.00291 -0.00284 2.93569 D33 -1.00856 0.00016 0.00000 0.02317 0.02315 -0.98541 D34 -2.96327 0.00034 0.00000 0.02465 0.02460 -2.93867 D35 1.09824 -0.00001 0.00000 0.02390 0.02388 1.12212 D36 -0.85647 0.00017 0.00000 0.02538 0.02533 -0.83114 D37 -3.12527 0.00004 0.00000 0.02485 0.02485 -3.10042 D38 1.20320 0.00022 0.00000 0.02633 0.02631 1.22951 D39 -0.03079 -0.00005 0.00000 -0.02644 -0.02643 -0.05722 D40 -2.12218 0.00004 0.00000 -0.02683 -0.02683 -2.14902 D41 2.14614 -0.00038 0.00000 -0.03644 -0.03650 2.10964 D42 -2.18885 -0.00001 0.00000 -0.02867 -0.02863 -2.21748 D43 2.00294 0.00007 0.00000 -0.02906 -0.02904 1.97391 D44 -0.01192 -0.00034 0.00000 -0.03867 -0.03870 -0.05063 D45 2.06205 0.00001 0.00000 -0.02720 -0.02718 2.03486 D46 -0.02935 0.00010 0.00000 -0.02759 -0.02759 -0.05694 D47 -2.04421 -0.00032 0.00000 -0.03720 -0.03726 -2.08147 D48 -0.56843 0.00019 0.00000 0.02785 0.02794 -0.54050 D49 2.98189 -0.00008 0.00000 0.01050 0.01051 2.99239 D50 1.16515 0.00004 0.00000 0.01234 0.01226 1.17741 D51 1.23754 -0.00008 0.00000 0.00193 0.00203 1.23957 D52 1.53928 0.00014 0.00000 0.02848 0.02852 1.56780 D53 -1.19358 -0.00014 0.00000 0.01113 0.01110 -1.18249 D54 -3.01032 -0.00002 0.00000 0.01297 0.01285 -2.99747 D55 -2.93793 -0.00014 0.00000 0.00256 0.00262 -2.93532 D56 -2.71499 -0.00019 0.00000 0.02947 0.02949 -2.68550 D57 0.83533 -0.00046 0.00000 0.01212 0.01206 0.84739 D58 -0.98140 -0.00034 0.00000 0.01396 0.01381 -0.96759 D59 -0.90901 -0.00046 0.00000 0.00355 0.00358 -0.90544 D60 -1.51067 0.00006 0.00000 -0.00095 -0.00071 -1.51138 D61 -0.95373 0.00050 0.00000 0.00205 0.00250 -0.95123 D62 -1.51394 0.00055 0.00000 -0.01754 -0.01759 -1.53153 D63 -1.88561 0.00006 0.00000 -0.04028 -0.04059 -1.92620 D64 0.68519 -0.00006 0.00000 -0.00331 -0.00318 0.68201 D65 1.24213 0.00038 0.00000 -0.00032 0.00002 1.24215 D66 0.68192 0.00043 0.00000 -0.01991 -0.02006 0.66186 D67 0.31024 -0.00007 0.00000 -0.04265 -0.04306 0.26718 D68 2.72619 -0.00036 0.00000 -0.00626 -0.00612 2.72006 D69 -3.00006 0.00007 0.00000 -0.00326 -0.00292 -3.00298 D70 2.72292 0.00012 0.00000 -0.02285 -0.02300 2.69991 D71 2.35124 -0.00037 0.00000 -0.04559 -0.04600 2.30524 D72 2.51998 0.00024 0.00000 0.00480 0.00490 2.52488 D73 1.06327 -0.00004 0.00000 0.02754 0.02761 1.09089 D74 3.01460 -0.00029 0.00000 0.01914 0.01899 3.03359 D75 0.41375 0.00023 0.00000 0.00016 0.00021 0.41396 D76 -1.04296 -0.00005 0.00000 0.02290 0.02292 -1.02004 D77 0.90837 -0.00030 0.00000 0.01450 0.01430 0.92267 D78 -1.65416 0.00045 0.00000 0.00279 0.00288 -1.65128 D79 -3.11086 0.00018 0.00000 0.02553 0.02559 -3.08527 D80 -1.15953 -0.00008 0.00000 0.01713 0.01696 -1.14257 D81 -0.57168 -0.00047 0.00000 0.00235 0.00227 -0.56941 D82 1.29125 -0.00046 0.00000 0.01905 0.01884 1.31009 D83 -1.27514 -0.00087 0.00000 0.00519 0.00497 -1.27016 D84 -3.02488 0.00017 0.00000 -0.01722 -0.01723 -3.04212 D85 -1.16196 0.00017 0.00000 -0.00052 -0.00066 -1.16261 D86 2.55484 -0.00023 0.00000 -0.01439 -0.01453 2.54031 D87 2.16802 0.00005 0.00000 -0.03220 -0.03227 2.13575 D88 -2.25224 0.00006 0.00000 -0.01550 -0.01569 -2.26793 D89 1.46456 -0.00035 0.00000 -0.02937 -0.02957 1.43500 D90 0.40886 -0.00045 0.00000 0.00936 0.00910 0.41796 D91 1.15045 0.00010 0.00000 0.00581 0.00580 1.15625 D92 2.39369 0.00105 0.00000 0.00142 0.00161 2.39530 D93 -0.03431 -0.00002 0.00000 -0.02745 -0.02746 -0.06176 D94 1.85567 -0.00021 0.00000 -0.02831 -0.02844 1.82723 D95 -1.82065 -0.00009 0.00000 -0.03471 -0.03475 -1.85540 D96 -0.87238 -0.00033 0.00000 -0.02565 -0.02547 -0.89785 D97 1.01760 -0.00052 0.00000 -0.02651 -0.02646 0.99114 D98 -2.65872 -0.00040 0.00000 -0.03291 -0.03277 -2.69149 D99 -1.90429 0.00008 0.00000 0.00021 0.00039 -1.90390 D100 -0.01431 -0.00010 0.00000 -0.00065 -0.00060 -0.01491 D101 2.59255 0.00002 0.00000 -0.00706 -0.00691 2.58564 D102 1.70109 0.00058 0.00000 0.00320 0.00316 1.70426 D103 -2.69211 0.00040 0.00000 0.00234 0.00218 -2.68993 D104 -0.08525 0.00051 0.00000 -0.00406 -0.00413 -0.08938 D105 -1.90692 -0.00010 0.00000 0.00057 0.00057 -1.90636 D106 1.26727 -0.00034 0.00000 -0.01663 -0.01666 1.25060 D107 0.03640 0.00001 0.00000 -0.00710 -0.00718 0.02922 D108 -3.07260 -0.00022 0.00000 -0.02430 -0.02441 -3.09701 D109 2.74712 -0.00072 0.00000 -0.01012 -0.01018 2.73694 D110 -0.36187 -0.00096 0.00000 -0.02733 -0.02741 -0.38929 D111 1.96218 -0.00013 0.00000 0.00423 0.00400 1.96618 D112 -1.19678 0.00004 0.00000 0.01073 0.01060 -1.18618 D113 -0.01232 0.00018 0.00000 0.00816 0.00817 -0.00415 D114 3.11190 0.00035 0.00000 0.01466 0.01478 3.12668 D115 -2.65640 0.00008 0.00000 0.01394 0.01381 -2.64259 D116 0.46782 0.00025 0.00000 0.02044 0.02042 0.48824 D117 -1.10877 -0.00022 0.00000 -0.01940 -0.01925 -1.12802 D118 0.03512 -0.00017 0.00000 -0.01266 -0.01271 0.02241 D119 2.04654 -0.00034 0.00000 -0.02454 -0.02447 2.02207 D120 -3.09276 -0.00030 0.00000 -0.01780 -0.01793 -3.11069 D121 -0.04396 0.00009 0.00000 0.01223 0.01231 -0.03166 D122 3.07176 0.00030 0.00000 0.02586 0.02598 3.09774 Item Value Threshold Converged? Maximum Force 0.004328 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.081163 0.001800 NO RMS Displacement 0.017390 0.001200 NO Predicted change in Energy=-3.416747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023003 0.728155 -0.973240 2 6 0 1.420103 -0.492154 -0.423187 3 6 0 0.428915 -1.351939 0.050957 4 6 0 -0.796066 -0.783956 0.675434 5 6 0 -1.253056 0.515778 0.027613 6 6 0 -0.344592 0.997475 -1.044967 7 1 0 1.752623 1.378457 -1.476413 8 1 0 2.462305 -0.829855 -0.515246 9 1 0 0.679693 -2.386418 0.338020 10 1 0 -1.628244 -1.539171 0.652773 11 1 0 -0.568434 -0.596534 1.762131 12 1 0 -1.304891 1.320936 0.812916 13 1 0 -2.295914 0.377202 -0.360723 14 1 0 -0.707917 1.851427 -1.639693 15 6 0 -0.659884 -0.559443 -2.530506 16 6 0 -0.313402 -1.781738 -1.919405 17 6 0 -1.592102 -2.480965 -1.604206 18 8 0 -2.672860 -1.680757 -2.018016 19 6 0 -2.142713 -0.510905 -2.612565 20 8 0 -2.948981 0.275853 -3.071787 21 8 0 -1.884232 -3.551733 -1.097133 22 1 0 -0.045749 0.014482 -3.226740 23 1 0 0.590477 -2.363287 -2.121309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396209 0.000000 3 C 2.393472 1.395168 0.000000 4 C 2.883334 2.490687 1.487667 0.000000 5 C 2.495447 2.892218 2.513551 1.522439 0.000000 6 C 1.395706 2.391601 2.705385 2.517361 1.485855 7 H 1.099282 2.172335 3.397075 3.975209 3.469929 8 H 2.169964 1.099410 2.174358 3.469410 3.988650 9 H 3.396738 2.171608 1.102471 2.204449 3.500659 10 H 3.848870 3.397993 2.151544 1.124004 2.180461 11 H 3.430703 2.956482 2.119778 1.125990 2.171290 12 H 2.993465 3.498691 3.275809 2.169879 1.125907 13 H 3.393163 3.816866 3.253322 2.161355 1.121411 14 H 2.168406 3.391272 3.796344 3.508963 2.204777 15 C 2.629657 2.961700 2.911612 3.216676 2.837592 16 C 2.996793 2.628066 2.148973 2.821652 3.154744 17 C 4.187522 3.797835 2.845834 2.951317 3.429031 18 O 4.533632 4.550670 3.742963 3.403128 3.320423 19 C 3.774178 4.181792 3.796703 3.563559 2.969194 20 O 4.514990 5.166605 4.879694 4.449708 3.541187 21 O 5.175404 4.553444 3.392323 3.462180 4.267093 22 H 2.594191 3.203952 3.582695 4.053078 3.507093 23 H 3.325982 2.659518 2.401597 3.498365 4.038006 6 7 8 9 10 6 C 0.000000 7 H 2.174765 0.000000 8 H 3.390931 2.510803 0.000000 9 H 3.796386 4.314815 2.515683 0.000000 10 H 3.311293 4.947348 4.312771 2.478602 0.000000 11 H 3.235857 4.447028 3.798192 2.605685 1.800677 12 H 2.116253 3.820042 4.536703 4.231852 2.882779 13 H 2.158839 4.317166 4.911366 4.120689 2.268358 14 H 1.102242 2.510900 4.301623 4.878129 4.195063 15 C 2.174909 3.269060 3.725918 3.655236 3.468553 16 C 2.913699 3.801517 3.253044 2.539260 2.898922 17 C 3.737456 5.108684 4.511121 2.990356 2.445861 18 O 3.679753 5.407127 5.417774 4.157941 2.871303 19 C 2.822378 4.475955 5.070175 4.493270 3.461856 20 O 3.378103 5.085866 6.086092 5.646392 4.348679 21 O 4.802969 6.138187 5.161357 3.160907 2.679199 22 H 2.411579 2.856259 3.788858 4.358682 4.468641 23 H 3.650697 3.970783 2.904238 2.461056 3.646563 11 12 13 14 15 11 H 0.000000 12 H 2.262757 0.000000 13 H 2.904972 1.802828 0.000000 14 H 4.193372 2.579358 2.516115 0.000000 15 C 4.293771 3.889772 2.874345 2.570631 0.000000 16 C 3.876010 4.251495 3.319769 3.665210 1.409787 17 C 3.991391 4.514357 3.195422 4.421839 2.327941 18 O 4.460231 4.346916 2.669064 4.059612 2.360522 19 C 4.650124 3.973853 2.425490 2.930142 1.485891 20 O 5.458464 4.345819 2.790454 3.091229 2.496130 21 O 4.317397 5.265627 4.018497 5.556278 3.536579 22 H 5.053254 4.428439 3.661811 2.516257 1.091464 23 H 4.421040 5.076967 4.352149 4.436394 2.232644 16 17 18 19 20 16 C 0.000000 17 C 1.491088 0.000000 18 O 2.363676 1.406986 0.000000 19 C 2.332780 2.280591 1.415308 0.000000 20 O 3.536657 3.405137 2.239419 1.216528 0.000000 21 O 2.505299 1.220249 2.229464 3.407342 4.436593 22 H 2.237671 3.354263 3.352098 2.247331 2.919089 23 H 1.093600 2.246084 3.335548 3.338110 4.516218 21 22 23 21 O 0.000000 22 H 4.542371 0.000000 23 H 2.930107 2.698249 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 -2.280418 -0.808319 -0.619541 2 6 0 -2.324085 0.583408 -0.722443 3 6 0 -1.426223 1.326733 0.044242 4 6 0 -1.036116 0.838046 1.394114 5 6 0 -0.933749 -0.678666 1.477344 6 6 0 -1.317494 -1.370761 0.219763 7 1 0 -2.874529 -1.437947 -1.297053 8 1 0 -2.930243 1.063706 -1.503845 9 1 0 -1.311316 2.409756 -0.126935 10 1 0 -0.065173 1.307697 1.710472 11 1 0 -1.814220 1.197723 2.124211 12 1 0 -1.618791 -1.050487 2.289829 13 1 0 0.109189 -0.952717 1.785138 14 1 0 -1.120586 -2.454694 0.184340 15 6 0 0.308507 -0.727298 -1.073413 16 6 0 0.274917 0.681847 -1.099581 17 6 0 1.399869 1.153383 -0.241981 18 8 0 2.080437 0.040082 0.284326 19 6 0 1.459304 -1.126349 -0.222359 20 8 0 1.957971 -2.188321 0.099338 21 8 0 1.838844 2.246612 0.076073 22 1 0 -0.071553 -1.399437 -1.844825 23 1 0 -0.067863 1.297266 -1.936075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224813 0.8771911 0.6731274 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4405308592 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.500414662682E-01 A.U. after 15 cycles Convg = 0.2792D-08 -V/T = 0.9997 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 0.000376353 -0.001379372 0.000754442 2 6 0.001332988 0.002043046 -0.000642425 3 6 0.000216713 -0.002525502 -0.000799459 4 6 -0.000387091 0.000204550 0.000865611 5 6 -0.000863905 -0.002159260 0.003111217 6 6 0.001134400 0.001221894 -0.002410223 7 1 -0.000109037 -0.000211281 -0.000372591 8 1 0.000137171 0.000124026 0.000682929 9 1 0.000097899 -0.000061615 0.000160008 10 1 -0.000091154 -0.000018824 -0.000108928 11 1 0.000167358 -0.000095287 0.000003647 12 1 -0.000248528 0.000224005 -0.000080386 13 1 -0.001632151 0.001917586 -0.001763633 14 1 -0.000587358 0.000030598 -0.000101124 15 6 0.000249950 0.003628739 0.002004027 16 6 0.000016524 -0.002319467 0.000494870 17 6 0.000789661 0.000191861 -0.000372329 18 8 0.000670826 0.004151346 -0.002194942 19 6 0.004102862 -0.007367358 0.003604122 20 8 -0.005765368 0.004423595 -0.001898105 21 8 0.000339150 -0.001112379 0.000926905 22 1 0.000059405 -0.001060942 -0.001834930 23 1 -0.000006668 0.000150044 -0.000028704 ------------------------------------------------------------------- Cartesian Forces: Max 0.007367358 RMS 0.001883540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006360884 RMS 0.000646249 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 26 27 28 29 31 32 33 34 35 36 37 38 39 40 Eigenvalues --- -0.07597 -0.00448 0.00270 0.00393 0.00682 Eigenvalues --- 0.00862 0.00886 0.01007 0.01171 0.01198 Eigenvalues --- 0.01300 0.01595 0.01723 0.01796 0.02167 Eigenvalues --- 0.02269 0.02404 0.02635 0.02835 0.02872 Eigenvalues --- 0.03024 0.03140 0.03339 0.03444 0.03685 Eigenvalues --- 0.03866 0.04268 0.05010 0.05304 0.05515 Eigenvalues --- 0.06018 0.06369 0.07735 0.08469 0.09359 Eigenvalues --- 0.09988 0.10933 0.12168 0.13757 0.17362 Eigenvalues --- 0.20418 0.21139 0.22659 0.24511 0.26255 Eigenvalues --- 0.27709 0.29012 0.30269 0.31655 0.32318 Eigenvalues --- 0.33983 0.34599 0.35148 0.35345 0.35862 Eigenvalues --- 0.36940 0.42259 0.57652 0.64009 0.67514 Eigenvalues --- 0.77554 0.92248 1.214401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 D103 D101 1 0.43927 0.43653 0.18653 -0.16360 0.16267 D98 D9 D109 D102 A48 1 0.16050 -0.15310 0.15298 -0.14851 -0.14654 RFO step: Lambda0=3.980947161D-05 Lambda=-4.49716856D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.01725187 RMS(Int)= 0.00021761 Iteration 2 RMS(Cart)= 0.00021596 RMS(Int)= 0.00010606 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63845 -0.00040 0.00000 -0.00043 -0.00056 2.63789 R2 2.63750 0.00083 0.00000 -0.00391 -0.00399 2.63352 R3 2.07734 -0.00003 0.00000 0.00119 0.00119 2.07853 R4 2.63649 0.00176 0.00000 -0.00104 -0.00108 2.63541 R5 2.07758 0.00003 0.00000 -0.00004 -0.00004 2.07755 R6 2.81128 0.00164 0.00000 0.00302 0.00311 2.81439 R7 2.08337 0.00012 0.00000 -0.00028 -0.00028 2.08309 R8 4.06097 -0.00001 0.00000 0.02851 0.02830 4.08927 R9 4.53836 0.00002 0.00000 0.01983 0.01997 4.55833 R10 2.87699 0.00093 0.00000 0.00412 0.00419 2.88118 R11 2.12406 0.00008 0.00000 -0.00015 -0.00015 2.12390 R12 2.12781 0.00002 0.00000 -0.00030 -0.00030 2.12751 R13 2.80786 0.00187 0.00000 0.00790 0.00791 2.81577 R14 2.12766 0.00012 0.00000 -0.00022 -0.00022 2.12744 R15 2.11916 0.00106 0.00000 0.00328 0.00346 2.12262 R16 2.08294 0.00027 0.00000 0.00022 0.00022 2.08315 R17 4.10998 -0.00062 0.00000 0.00704 0.00697 4.11695 R18 4.55722 0.00005 0.00000 0.01032 0.01041 4.56763 R19 5.43172 0.00089 0.00000 -0.05519 -0.05539 5.37633 R20 5.04380 -0.00059 0.00000 -0.03619 -0.03611 5.00769 R21 4.58351 -0.00055 0.00000 -0.05062 -0.05056 4.53295 R22 5.27319 0.00075 0.00000 -0.02960 -0.02944 5.24375 R23 2.66411 0.00154 0.00000 -0.00048 -0.00036 2.66375 R24 2.80793 0.00012 0.00000 0.00156 0.00148 2.80940 R25 2.06257 0.00058 0.00000 0.00053 0.00061 2.06318 R26 2.81775 -0.00097 0.00000 -0.00718 -0.00718 2.81056 R27 2.06661 0.00007 0.00000 -0.00129 -0.00121 2.06540 R28 2.65882 0.00172 0.00000 0.00335 0.00329 2.66211 R29 2.30594 0.00128 0.00000 0.00045 0.00045 2.30638 R30 2.67455 -0.00247 0.00000 -0.01461 -0.01472 2.65982 R31 2.29891 0.00636 0.00000 0.00997 0.00979 2.30869 A1 2.05735 0.00066 0.00000 0.01021 0.01010 2.06745 A2 2.10435 -0.00029 0.00000 -0.00506 -0.00500 2.09935 A3 2.10910 -0.00037 0.00000 -0.00573 -0.00568 2.10342 A4 2.06059 -0.00018 0.00000 -0.00315 -0.00323 2.05737 A5 2.10029 0.00021 0.00000 0.00249 0.00252 2.10280 A6 2.10905 -0.00005 0.00000 -0.00028 -0.00024 2.10881 A7 2.08561 -0.00027 0.00000 -0.00525 -0.00511 2.08050 A8 2.10034 0.00017 0.00000 0.00455 0.00447 2.10481 A9 1.62789 0.00011 0.00000 -0.01794 -0.01788 1.61001 A10 1.47498 0.00020 0.00000 -0.02704 -0.02692 1.44806 A11 2.02222 0.00005 0.00000 0.00129 0.00125 2.02347 A12 1.74854 -0.00011 0.00000 0.01593 0.01578 1.76431 A13 2.20913 -0.00009 0.00000 0.01727 0.01683 2.22596 A14 1.70081 0.00013 0.00000 0.00121 0.00123 1.70204 A15 1.39496 0.00011 0.00000 0.01275 0.01281 1.40777 A16 1.97631 0.00016 0.00000 0.00487 0.00445 1.98076 A17 1.92266 -0.00009 0.00000 -0.00017 -0.00004 1.92262 A18 1.87780 -0.00011 0.00000 -0.00793 -0.00780 1.87000 A19 1.92069 -0.00009 0.00000 -0.00260 -0.00254 1.91815 A20 1.90630 0.00006 0.00000 -0.00106 -0.00085 1.90546 A21 1.85560 0.00007 0.00000 0.00694 0.00687 1.86247 A22 1.98275 -0.00031 0.00000 -0.00388 -0.00415 1.97860 A23 1.90449 0.00011 0.00000 0.00312 0.00325 1.90775 A24 1.89758 0.00068 0.00000 0.00542 0.00551 1.90309 A25 1.87528 0.00016 0.00000 0.00730 0.00737 1.88265 A26 1.93763 -0.00044 0.00000 -0.00326 -0.00317 1.93446 A27 1.86198 -0.00021 0.00000 -0.00903 -0.00913 1.85285 A28 2.09375 -0.00015 0.00000 0.00104 0.00108 2.09483 A29 2.09464 0.00042 0.00000 0.00168 0.00164 2.09628 A30 1.60982 0.00003 0.00000 0.00017 0.00017 1.60999 A31 1.41660 -0.00001 0.00000 0.00987 0.00989 1.42649 A32 2.02541 -0.00025 0.00000 -0.00114 -0.00114 2.02427 A33 1.74401 -0.00003 0.00000 -0.00896 -0.00906 1.73495 A34 2.21017 0.00011 0.00000 -0.01128 -0.01150 2.19867 A35 1.70952 -0.00001 0.00000 0.00488 0.00492 1.71444 A36 1.43891 0.00006 0.00000 -0.00237 -0.00227 1.43664 A37 1.34115 -0.00018 0.00000 0.02039 0.02028 1.36143 A38 2.02822 -0.00062 0.00000 0.01830 0.01811 2.04633 A39 1.88390 -0.00023 0.00000 0.02713 0.02707 1.91097 A40 2.16346 0.00108 0.00000 0.03311 0.03306 2.19652 A41 0.87683 -0.00027 0.00000 0.00656 0.00661 0.88344 A42 0.91217 0.00117 0.00000 0.01112 0.01118 0.92335 A43 0.84422 0.00035 0.00000 0.00303 0.00295 0.84717 A44 0.84147 0.00033 0.00000 0.00994 0.00997 0.85144 A45 1.86392 0.00025 0.00000 0.00035 0.00015 1.86408 A46 1.73048 0.00012 0.00000 0.01573 0.01574 1.74622 A47 1.66614 0.00040 0.00000 0.01103 0.01094 1.67708 A48 2.25292 0.00039 0.00000 0.00224 0.00213 2.25505 A49 1.87289 -0.00034 0.00000 -0.00345 -0.00352 1.86938 A50 2.20697 -0.00050 0.00000 -0.00506 -0.00498 2.20198 A51 2.10494 0.00061 0.00000 0.00065 0.00053 2.10548 A52 1.88487 -0.00009 0.00000 0.00191 0.00165 1.88652 A53 1.76827 0.00015 0.00000 -0.02080 -0.02074 1.74753 A54 1.86235 -0.00022 0.00000 0.00271 0.00266 1.86501 A55 2.19464 0.00008 0.00000 0.00011 0.00017 2.19480 A56 2.09260 0.00012 0.00000 0.00841 0.00822 2.10082 A57 1.90694 -0.00022 0.00000 -0.00382 -0.00384 1.90310 A58 2.35271 -0.00067 0.00000 0.00024 0.00025 2.35296 A59 2.02349 0.00088 0.00000 0.00358 0.00359 2.02708 A60 1.71875 0.00062 0.00000 0.00560 0.00549 1.72424 A61 1.88171 0.00026 0.00000 0.00339 0.00342 1.88512 A62 1.90034 0.00052 0.00000 0.00089 0.00091 1.90125 A63 2.35092 0.00050 0.00000 0.00505 0.00509 2.35601 A64 2.03184 -0.00102 0.00000 -0.00602 -0.00610 2.02574 D1 -0.02746 0.00024 0.00000 -0.01041 -0.01042 -0.03788 D2 2.94139 0.00017 0.00000 -0.01650 -0.01653 2.92487 D3 -3.00203 0.00028 0.00000 -0.00605 -0.00605 -3.00809 D4 -0.03318 0.00020 0.00000 -0.01214 -0.01216 -0.04534 D5 0.61074 -0.00002 0.00000 -0.00795 -0.00805 0.60269 D6 -2.93770 -0.00005 0.00000 -0.00380 -0.00383 -2.94154 D7 -1.18351 0.00002 0.00000 0.00222 0.00224 -1.18127 D8 -1.61286 -0.00011 0.00000 -0.00088 -0.00077 -1.61363 D9 -2.69835 -0.00004 0.00000 -0.01225 -0.01235 -2.71070 D10 0.03639 -0.00007 0.00000 -0.00810 -0.00814 0.02826 D11 1.79059 0.00000 0.00000 -0.00207 -0.00206 1.78852 D12 1.36124 -0.00013 0.00000 -0.00518 -0.00507 1.35617 D13 -0.59943 -0.00025 0.00000 0.00353 0.00354 -0.59590 D14 2.96517 -0.00012 0.00000 0.00168 0.00164 2.96681 D15 1.20940 -0.00037 0.00000 0.01037 0.01035 1.21975 D16 1.65727 -0.00032 0.00000 0.00480 0.00479 1.66206 D17 2.71581 -0.00020 0.00000 0.00937 0.00938 2.72518 D18 -0.00278 -0.00006 0.00000 0.00752 0.00748 0.00470 D19 -1.75854 -0.00032 0.00000 0.01621 0.01619 -1.74235 D20 -1.31068 -0.00027 0.00000 0.01064 0.01064 -1.30004 D21 0.61835 0.00006 0.00000 0.02419 0.02423 0.64258 D22 2.77753 -0.00002 0.00000 0.02420 0.02411 2.80164 D23 -1.48994 -0.00004 0.00000 0.02793 0.02790 -1.46204 D24 -2.92792 -0.00004 0.00000 0.02682 0.02690 -2.90103 D25 -0.76874 -0.00012 0.00000 0.02684 0.02678 -0.74197 D26 1.24697 -0.00014 0.00000 0.03057 0.03057 1.27754 D27 -1.12148 0.00006 0.00000 0.03723 0.03732 -1.08415 D28 1.03770 -0.00001 0.00000 0.03725 0.03721 1.07491 D29 3.05342 -0.00004 0.00000 0.04098 0.04099 3.09441 D30 -1.23921 0.00009 0.00000 0.05530 0.05561 -1.18360 D31 0.91997 0.00002 0.00000 0.05532 0.05549 0.97546 D32 2.93569 -0.00001 0.00000 0.05905 0.05928 2.99496 D33 -0.98541 0.00016 0.00000 -0.02648 -0.02653 -1.01194 D34 -2.93867 0.00037 0.00000 -0.02118 -0.02118 -2.95985 D35 1.12212 -0.00011 0.00000 -0.03349 -0.03357 1.08855 D36 -0.83114 0.00009 0.00000 -0.02819 -0.02822 -0.85936 D37 -3.10042 -0.00006 0.00000 -0.02793 -0.02797 -3.12839 D38 1.22951 0.00015 0.00000 -0.02263 -0.02262 1.20689 D39 -0.05722 0.00003 0.00000 -0.03991 -0.03994 -0.09716 D40 -2.14902 -0.00005 0.00000 -0.04885 -0.04889 -2.19791 D41 2.10964 -0.00025 0.00000 -0.04278 -0.04283 2.06681 D42 -2.21748 0.00010 0.00000 -0.04124 -0.04118 -2.25866 D43 1.97391 0.00002 0.00000 -0.05018 -0.05013 1.92377 D44 -0.05063 -0.00018 0.00000 -0.04411 -0.04407 -0.09470 D45 2.03486 0.00003 0.00000 -0.04753 -0.04753 1.98733 D46 -0.05694 -0.00005 0.00000 -0.05647 -0.05649 -0.11342 D47 -2.08147 -0.00024 0.00000 -0.05040 -0.05042 -2.13189 D48 -0.54050 0.00004 0.00000 0.03680 0.03675 -0.50375 D49 2.99239 -0.00008 0.00000 0.03219 0.03210 3.02450 D50 1.17741 0.00002 0.00000 0.03181 0.03172 1.20913 D51 1.23957 -0.00003 0.00000 0.04362 0.04342 1.28299 D52 1.56780 0.00010 0.00000 0.04337 0.04338 1.61118 D53 -1.18249 -0.00002 0.00000 0.03877 0.03873 -1.14376 D54 -2.99747 0.00008 0.00000 0.03839 0.03834 -2.95913 D55 -2.93532 0.00003 0.00000 0.05020 0.05005 -2.88527 D56 -2.68550 -0.00029 0.00000 0.03503 0.03499 -2.65051 D57 0.84739 -0.00041 0.00000 0.03042 0.03034 0.87773 D58 -0.96759 -0.00031 0.00000 0.03005 0.02995 -0.93763 D59 -0.90544 -0.00036 0.00000 0.04186 0.04166 -0.86378 D60 -1.51138 0.00017 0.00000 -0.00643 -0.00636 -1.51774 D61 -0.95123 0.00025 0.00000 0.00852 0.00878 -0.94245 D62 -1.53153 0.00078 0.00000 -0.00113 -0.00099 -1.53252 D63 -1.92620 -0.00002 0.00000 -0.00852 -0.00860 -1.93480 D64 0.68201 -0.00004 0.00000 -0.00976 -0.00992 0.67208 D65 1.24215 0.00004 0.00000 0.00519 0.00522 1.24737 D66 0.66186 0.00056 0.00000 -0.00446 -0.00455 0.65731 D67 0.26718 -0.00024 0.00000 -0.01185 -0.01216 0.25502 D68 2.72006 -0.00021 0.00000 -0.00803 -0.00807 2.71199 D69 -3.00298 -0.00013 0.00000 0.00693 0.00707 -2.99591 D70 2.69991 0.00040 0.00000 -0.00272 -0.00270 2.69721 D71 2.30524 -0.00040 0.00000 -0.01011 -0.01031 2.29493 D72 2.52488 0.00004 0.00000 -0.00755 -0.00760 2.51728 D73 1.09089 -0.00044 0.00000 -0.02699 -0.02693 1.06395 D74 3.03359 -0.00069 0.00000 -0.02455 -0.02456 3.00903 D75 0.41396 0.00019 0.00000 -0.00730 -0.00741 0.40655 D76 -1.02004 -0.00028 0.00000 -0.02675 -0.02674 -1.04678 D77 0.92267 -0.00053 0.00000 -0.02430 -0.02437 0.89830 D78 -1.65128 0.00046 0.00000 -0.00518 -0.00525 -1.65653 D79 -3.08527 -0.00001 0.00000 -0.02462 -0.02458 -3.10986 D80 -1.14257 -0.00026 0.00000 -0.02218 -0.02221 -1.16478 D81 -0.56941 -0.00041 0.00000 0.01188 0.01190 -0.55751 D82 1.31009 -0.00050 0.00000 0.00051 0.00060 1.31069 D83 -1.27016 -0.00077 0.00000 -0.01140 -0.01141 -1.28158 D84 -3.04212 0.00011 0.00000 0.01929 0.01919 -3.02292 D85 -1.16261 0.00002 0.00000 0.00792 0.00790 -1.15471 D86 2.54031 -0.00025 0.00000 -0.00399 -0.00411 2.53620 D87 2.13575 0.00015 0.00000 0.02409 0.02408 2.15984 D88 -2.26793 0.00006 0.00000 0.01272 0.01279 -2.25514 D89 1.43500 -0.00021 0.00000 0.00081 0.00078 1.43577 D90 0.41796 -0.00023 0.00000 -0.02402 -0.02415 0.39381 D91 1.15625 0.00006 0.00000 -0.00296 -0.00295 1.15330 D92 2.39530 0.00175 0.00000 0.00721 0.00728 2.40258 D93 -0.06176 0.00010 0.00000 0.02644 0.02643 -0.03533 D94 1.82723 0.00014 0.00000 0.00486 0.00480 1.83203 D95 -1.85540 0.00014 0.00000 0.02841 0.02839 -1.82701 D96 -0.89785 -0.00034 0.00000 0.01247 0.01251 -0.88534 D97 0.99114 -0.00030 0.00000 -0.00911 -0.00912 0.98202 D98 -2.69149 -0.00030 0.00000 0.01445 0.01447 -2.67702 D99 -1.90390 0.00000 0.00000 0.01003 0.01013 -1.89378 D100 -0.01491 0.00004 0.00000 -0.01154 -0.01150 -0.02641 D101 2.58564 0.00004 0.00000 0.01201 0.01208 2.59773 D102 1.70426 0.00033 0.00000 0.02713 0.02709 1.73134 D103 -2.68993 0.00037 0.00000 0.00556 0.00546 -2.68447 D104 -0.08938 0.00037 0.00000 0.02911 0.02904 -0.06033 D105 -1.90636 -0.00026 0.00000 0.00604 0.00620 -1.90016 D106 1.25060 -0.00041 0.00000 0.01315 0.01326 1.26387 D107 0.02922 -0.00004 0.00000 0.01164 0.01156 0.04077 D108 -3.09701 -0.00019 0.00000 0.01874 0.01862 -3.07838 D109 2.73694 -0.00068 0.00000 -0.00600 -0.00596 2.73098 D110 -0.38929 -0.00083 0.00000 0.00110 0.00111 -0.38818 D111 1.96618 -0.00011 0.00000 0.00248 0.00226 1.96844 D112 -1.18618 -0.00001 0.00000 0.00219 0.00208 -1.18410 D113 -0.00415 0.00001 0.00000 0.00799 0.00800 0.00385 D114 3.12668 0.00011 0.00000 0.00770 0.00781 3.13449 D115 -2.64259 0.00001 0.00000 -0.01097 -0.01119 -2.65378 D116 0.48824 0.00011 0.00000 -0.01125 -0.01138 0.47685 D117 -1.12802 -0.00029 0.00000 0.00493 0.00496 -1.12306 D118 0.02241 -0.00002 0.00000 -0.00062 -0.00065 0.02176 D119 2.02207 -0.00036 0.00000 0.00517 0.00512 2.02718 D120 -3.11069 -0.00009 0.00000 -0.00038 -0.00049 -3.11118 D121 -0.03166 0.00004 0.00000 -0.00664 -0.00659 -0.03825 D122 3.09774 0.00017 0.00000 -0.01219 -0.01205 3.08568 Item Value Threshold Converged? Maximum Force 0.006361 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.081680 0.001800 NO RMS Displacement 0.017244 0.001200 NO Predicted change in Energy=-3.922305D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.026856 0.713210 -0.963321 2 6 0 1.417111 -0.512410 -0.420983 3 6 0 0.419354 -1.360726 0.058335 4 6 0 -0.794017 -0.771494 0.689672 5 6 0 -1.259475 0.518927 0.024287 6 6 0 -0.334248 1.002714 -1.038790 7 1 0 1.763564 1.357294 -1.465540 8 1 0 2.453037 -0.864818 -0.527410 9 1 0 0.654883 -2.399294 0.342981 10 1 0 -1.630594 -1.522027 0.695996 11 1 0 -0.539321 -0.561516 1.766025 12 1 0 -1.345709 1.328505 0.801816 13 1 0 -2.294323 0.367365 -0.385338 14 1 0 -0.683962 1.867193 -1.626642 15 6 0 -0.668296 -0.546569 -2.533584 16 6 0 -0.308225 -1.772205 -1.937657 17 6 0 -1.574089 -2.482420 -1.613307 18 8 0 -2.664025 -1.686931 -2.017961 19 6 0 -2.152682 -0.517114 -2.610549 20 8 0 -2.978453 0.255873 -3.072243 21 8 0 -1.851791 -3.557179 -1.106003 22 1 0 -0.063260 0.030968 -3.235283 23 1 0 0.605746 -2.336438 -2.139795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395914 0.000000 3 C 2.390408 1.394598 0.000000 4 C 2.872684 2.487924 1.489312 0.000000 5 C 2.498085 2.902763 2.520460 1.524655 0.000000 6 C 1.393597 2.396778 2.712461 2.519282 1.490043 7 H 1.099912 2.169544 3.393630 3.964580 3.472926 8 H 2.171217 1.099391 2.173680 3.468913 4.000233 9 H 3.395949 2.173697 1.102325 2.206635 3.504618 10 H 3.848592 3.399334 2.152886 1.123922 2.180462 11 H 3.395169 2.934798 2.115183 1.125831 2.172471 12 H 3.020491 3.537991 3.301541 2.174152 1.125791 13 H 3.388791 3.814448 3.247643 2.168770 1.123242 14 H 2.167618 3.395678 3.804722 3.512846 2.207850 15 C 2.631789 2.968698 2.926410 3.233539 2.833280 16 C 2.984805 2.619955 2.163947 2.853116 3.162812 17 C 4.171265 3.774897 2.833089 2.973128 3.433478 18 O 4.527201 4.537125 3.731573 3.415587 3.318033 19 C 3.786360 4.187797 3.801315 3.578008 2.968764 20 O 4.549639 5.190416 4.894793 4.469815 3.551419 21 O 5.152009 4.519468 3.367222 3.478991 4.271186 22 H 2.610674 3.225994 3.607997 4.072250 3.506256 23 H 3.295721 2.634332 2.412163 3.523389 4.039233 6 7 8 9 10 6 C 0.000000 7 H 2.169944 0.000000 8 H 3.393839 2.508634 0.000000 9 H 3.802805 4.314148 2.519037 0.000000 10 H 3.326306 4.948034 4.313315 2.473383 0.000000 11 H 3.218052 4.407735 3.782333 2.613160 1.805108 12 H 2.125329 3.848287 4.583446 4.255512 2.866686 13 H 2.161611 4.314307 4.906718 4.108853 2.275878 14 H 1.102358 2.505262 4.302668 4.886187 4.216345 15 C 2.178595 3.267928 3.724075 3.668517 3.508237 16 C 2.916987 3.782719 3.230590 2.553846 2.957597 17 C 3.743452 5.089711 4.473650 2.966865 2.501685 18 O 3.690641 5.401483 5.392767 4.134811 2.908735 19 C 2.843767 4.490149 5.066855 4.488693 3.495092 20 O 3.418263 5.126534 6.101902 5.649318 4.379187 21 O 4.806254 6.111637 5.110295 3.118280 2.727265 22 H 2.417086 2.868522 3.803519 4.384731 4.508135 23 H 3.639469 3.929226 2.859708 2.484057 3.702188 11 12 13 14 15 11 H 0.000000 12 H 2.269832 0.000000 13 H 2.927663 1.798052 0.000000 14 H 4.174893 2.574005 2.526575 0.000000 15 C 4.301568 3.885831 2.845031 2.578572 0.000000 16 C 3.903387 4.265617 3.306364 3.671937 1.409596 17 C 4.022498 4.517535 3.185580 4.439778 2.326991 18 O 4.483243 4.333815 2.649957 4.087246 2.355680 19 C 4.664687 3.962544 2.398735 2.968186 1.486672 20 O 5.479628 4.338747 2.774873 3.154489 2.504175 21 O 4.352598 5.269326 4.014628 5.573033 3.535876 22 H 5.058730 4.430175 3.634968 2.518872 1.091787 23 H 4.440377 5.088522 4.335790 4.426870 2.232013 16 17 18 19 20 16 C 0.000000 17 C 1.487286 0.000000 18 O 2.358710 1.408726 0.000000 19 C 2.330249 2.278528 1.407517 0.000000 20 O 3.539845 3.405728 2.232681 1.221707 0.000000 21 O 2.502075 1.220484 2.233655 3.405318 4.435632 22 H 2.235010 3.351198 3.346196 2.248638 2.928398 23 H 1.092960 2.247260 3.335881 3.337735 4.520622 21 22 23 21 O 0.000000 22 H 4.539545 0.000000 23 H 2.932306 2.693004 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 -2.269012 -0.815219 -0.635609 2 6 0 -2.318852 0.576819 -0.726841 3 6 0 -1.436539 1.314058 0.062403 4 6 0 -1.067613 0.802708 1.411649 5 6 0 -0.927139 -0.714376 1.469061 6 6 0 -1.314438 -1.392164 0.199875 7 1 0 -2.855089 -1.437764 -1.327532 8 1 0 -2.909475 1.063164 -1.516330 9 1 0 -1.320231 2.399558 -0.090180 10 1 0 -0.117113 1.288531 1.763397 11 1 0 -1.878711 1.126119 2.122297 12 1 0 -1.582895 -1.118076 2.290290 13 1 0 0.127583 -0.974139 1.754994 14 1 0 -1.121628 -2.476523 0.153152 15 6 0 0.324809 -0.728822 -1.072571 16 6 0 0.271702 0.679410 -1.104559 17 6 0 1.376815 1.172441 -0.239883 18 8 0 2.073679 0.068477 0.289411 19 6 0 1.483368 -1.103504 -0.219606 20 8 0 2.016030 -2.155428 0.100230 21 8 0 1.790759 2.274443 0.082333 22 1 0 -0.034869 -1.404952 -1.850697 23 1 0 -0.089925 1.286051 -1.938690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199936 0.8749975 0.6726772 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1848543461 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.499873069612E-01 A.U. after 15 cycles Convg = 0.4135D-08 -V/T = 0.9997 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 0.000916245 0.001718801 -0.001181682 2 6 -0.000410103 -0.000948963 0.000578032 3 6 0.001165433 0.000030371 0.000599193 4 6 -0.000639608 0.000651591 -0.001102872 5 6 0.000578643 -0.002582063 0.000885490 6 6 -0.000774584 0.000582137 0.001894336 7 1 -0.000023367 -0.000240116 -0.000371936 8 1 0.000221712 0.000445338 0.000780097 9 1 -0.000074046 0.000029824 -0.000232421 10 1 0.000124323 0.000041120 -0.000291018 11 1 -0.000345833 -0.000190088 0.000188614 12 1 0.000722471 -0.000054472 -0.000240151 13 1 -0.000449246 0.001418659 -0.001187400 14 1 -0.000540356 -0.000388775 -0.000116986 15 6 0.001000726 0.001140001 -0.000007401 16 6 0.000452790 -0.000023545 -0.000711913 17 6 -0.000180069 -0.001334644 0.000416106 18 8 -0.002158319 -0.001576124 0.000617621 19 6 -0.001283830 0.002625537 -0.001725531 20 8 0.001872330 -0.000952790 0.001628652 21 8 -0.000158093 0.000105051 0.000399924 22 1 -0.000097119 -0.000414332 -0.001111996 23 1 0.000079901 -0.000082520 0.000293242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625537 RMS 0.000944600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001923233 RMS 0.000329195 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 25 26 27 33 34 35 36 37 38 39 40 41 Eigenvalues --- -0.07582 0.00084 0.00315 0.00433 0.00681 Eigenvalues --- 0.00868 0.00884 0.00999 0.01154 0.01258 Eigenvalues --- 0.01269 0.01603 0.01744 0.01795 0.02168 Eigenvalues --- 0.02264 0.02422 0.02632 0.02831 0.02865 Eigenvalues --- 0.03024 0.03127 0.03339 0.03436 0.03698 Eigenvalues --- 0.03879 0.04265 0.05016 0.05304 0.05545 Eigenvalues --- 0.06021 0.06408 0.07755 0.08508 0.09404 Eigenvalues --- 0.09987 0.10955 0.12186 0.13759 0.17371 Eigenvalues --- 0.20459 0.21220 0.22794 0.24639 0.26299 Eigenvalues --- 0.27743 0.29047 0.30304 0.31687 0.32319 Eigenvalues --- 0.33998 0.34606 0.35154 0.35363 0.35868 Eigenvalues --- 0.36959 0.42350 0.57668 0.64036 0.67565 Eigenvalues --- 0.77592 0.92580 1.214471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 R9 D103 D98 1 0.44024 0.43796 0.18745 -0.16562 0.16311 D101 D109 D9 A48 D95 1 0.16203 0.15714 -0.15369 -0.15045 0.14768 RFO step: Lambda0=5.131793614D-06 Lambda=-6.68692110D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.01689216 RMS(Int)= 0.00023164 Iteration 2 RMS(Cart)= 0.00024037 RMS(Int)= 0.00010155 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63789 0.00101 0.00000 -0.00042 -0.00046 2.63743 R2 2.63352 0.00055 0.00000 0.00087 0.00085 2.63437 R3 2.07853 0.00001 0.00000 0.00007 0.00007 2.07860 R4 2.63541 0.00000 0.00000 -0.00080 -0.00082 2.63459 R5 2.07755 -0.00001 0.00000 -0.00001 -0.00001 2.07754 R6 2.81439 0.00011 0.00000 -0.00227 -0.00226 2.81213 R7 2.08309 -0.00010 0.00000 0.00005 0.00005 2.08314 R8 4.08927 0.00032 0.00000 0.01903 0.01888 4.10815 R9 4.55833 0.00009 0.00000 0.01071 0.01072 4.56905 R10 2.88118 -0.00101 0.00000 0.00036 0.00041 2.88159 R11 2.12390 -0.00012 0.00000 0.00042 0.00042 2.12433 R12 2.12751 0.00007 0.00000 -0.00002 -0.00002 2.12749 R13 2.81577 -0.00020 0.00000 0.00115 0.00113 2.81690 R14 2.12744 -0.00026 0.00000 0.00012 0.00012 2.12755 R15 2.12262 0.00019 0.00000 0.00118 0.00133 2.12395 R16 2.08315 -0.00007 0.00000 0.00008 0.00008 2.08324 R17 4.11695 0.00026 0.00000 -0.01859 -0.01846 4.09849 R18 4.56763 0.00072 0.00000 0.02529 0.02527 4.59290 R19 5.37633 -0.00009 0.00000 0.05686 0.05669 5.43302 R20 5.00769 0.00017 0.00000 0.03765 0.03778 5.04547 R21 4.53295 -0.00015 0.00000 0.02586 0.02601 4.55896 R22 5.24375 -0.00077 0.00000 -0.02863 -0.02871 5.21504 R23 2.66375 0.00091 0.00000 0.00022 0.00026 2.66401 R24 2.80940 0.00059 0.00000 0.00155 0.00157 2.81097 R25 2.06318 0.00012 0.00000 0.00057 0.00069 2.06387 R26 2.81056 0.00172 0.00000 -0.00095 -0.00099 2.80957 R27 2.06540 0.00016 0.00000 -0.00090 -0.00084 2.06456 R28 2.66211 0.00099 0.00000 0.00102 0.00096 2.66307 R29 2.30638 0.00011 0.00000 0.00004 0.00004 2.30643 R30 2.65982 0.00182 0.00000 -0.00170 -0.00182 2.65801 R31 2.30869 -0.00192 0.00000 0.00189 0.00189 2.31058 A1 2.06745 -0.00058 0.00000 -0.00069 -0.00078 2.06667 A2 2.09935 0.00025 0.00000 -0.00038 -0.00034 2.09901 A3 2.10342 0.00035 0.00000 0.00048 0.00053 2.10395 A4 2.05737 0.00012 0.00000 0.00188 0.00175 2.05912 A5 2.10280 -0.00018 0.00000 0.00099 0.00103 2.10383 A6 2.10881 0.00007 0.00000 -0.00076 -0.00074 2.10807 A7 2.08050 -0.00015 0.00000 0.00631 0.00630 2.08680 A8 2.10481 0.00004 0.00000 -0.00327 -0.00332 2.10149 A9 1.61001 0.00034 0.00000 0.00770 0.00780 1.61781 A10 1.44806 0.00034 0.00000 0.01383 0.01396 1.46201 A11 2.02347 0.00012 0.00000 0.00144 0.00144 2.02491 A12 1.76431 -0.00033 0.00000 -0.01984 -0.01995 1.74437 A13 2.22596 -0.00030 0.00000 -0.02312 -0.02329 2.20267 A14 1.70204 -0.00004 0.00000 0.00064 0.00063 1.70267 A15 1.40777 -0.00006 0.00000 -0.00452 -0.00452 1.40325 A16 1.98076 0.00026 0.00000 0.00039 -0.00006 1.98070 A17 1.92262 -0.00002 0.00000 0.00099 0.00116 1.92378 A18 1.87000 -0.00010 0.00000 0.00309 0.00319 1.87319 A19 1.91815 -0.00006 0.00000 -0.00110 -0.00100 1.91715 A20 1.90546 -0.00011 0.00000 0.00124 0.00141 1.90686 A21 1.86247 0.00001 0.00000 -0.00485 -0.00492 1.85755 A22 1.97860 0.00024 0.00000 0.00280 0.00242 1.98102 A23 1.90775 0.00001 0.00000 -0.00178 -0.00175 1.90600 A24 1.90309 0.00006 0.00000 0.00346 0.00374 1.90683 A25 1.88265 -0.00026 0.00000 -0.00266 -0.00244 1.88021 A26 1.93446 -0.00008 0.00000 -0.00464 -0.00462 1.92984 A27 1.85285 0.00001 0.00000 0.00276 0.00260 1.85545 A28 2.09483 0.00012 0.00000 -0.00543 -0.00546 2.08937 A29 2.09628 -0.00008 0.00000 0.00341 0.00337 2.09966 A30 1.60999 0.00026 0.00000 -0.00157 -0.00153 1.60846 A31 1.42649 0.00013 0.00000 -0.00287 -0.00272 1.42377 A32 2.02427 -0.00004 0.00000 0.00085 0.00092 2.02519 A33 1.73495 -0.00006 0.00000 0.01197 0.01183 1.74678 A34 2.19867 -0.00010 0.00000 0.01024 0.00999 2.20866 A35 1.71444 -0.00020 0.00000 -0.00733 -0.00726 1.70718 A36 1.43664 -0.00007 0.00000 -0.00252 -0.00247 1.43417 A37 1.36143 0.00000 0.00000 -0.02024 -0.02029 1.34114 A38 2.04633 0.00029 0.00000 -0.02898 -0.02899 2.01734 A39 1.91097 0.00014 0.00000 -0.02639 -0.02643 1.88454 A40 2.19652 -0.00018 0.00000 -0.01882 -0.01896 2.17755 A41 0.88344 0.00048 0.00000 -0.00883 -0.00876 0.87467 A42 0.92335 -0.00024 0.00000 -0.00263 -0.00272 0.92063 A43 0.84717 0.00010 0.00000 0.00021 0.00008 0.84725 A44 0.85144 -0.00003 0.00000 -0.00954 -0.00962 0.84182 A45 1.86408 -0.00019 0.00000 0.00753 0.00745 1.87153 A46 1.74622 -0.00008 0.00000 -0.01814 -0.01813 1.72809 A47 1.67708 -0.00019 0.00000 0.00331 0.00323 1.68031 A48 2.25505 0.00019 0.00000 0.01172 0.01164 2.26669 A49 1.86938 0.00005 0.00000 -0.00026 -0.00033 1.86904 A50 2.20198 0.00003 0.00000 -0.00231 -0.00246 2.19952 A51 2.10548 -0.00009 0.00000 -0.00494 -0.00485 2.10062 A52 1.88652 -0.00004 0.00000 -0.00762 -0.00773 1.87879 A53 1.74753 -0.00010 0.00000 0.00778 0.00777 1.75530 A54 1.86501 0.00009 0.00000 0.00012 0.00013 1.86514 A55 2.19480 0.00009 0.00000 0.00179 0.00188 2.19669 A56 2.10082 -0.00003 0.00000 0.00008 0.00000 2.10082 A57 1.90310 -0.00012 0.00000 0.00022 0.00019 1.90329 A58 2.35296 0.00021 0.00000 0.00096 0.00097 2.35393 A59 2.02708 -0.00009 0.00000 -0.00116 -0.00114 2.02594 A60 1.72424 -0.00030 0.00000 0.00867 0.00858 1.73282 A61 1.88512 -0.00020 0.00000 0.00012 0.00017 1.88529 A62 1.90125 0.00018 0.00000 0.00024 0.00023 1.90148 A63 2.35601 -0.00031 0.00000 -0.00124 -0.00121 2.35480 A64 2.02574 0.00013 0.00000 0.00118 0.00112 2.02685 D1 -0.03788 0.00032 0.00000 0.01523 0.01528 -0.02261 D2 2.92487 0.00043 0.00000 0.02835 0.02841 2.95328 D3 -3.00809 0.00019 0.00000 0.01905 0.01906 -2.98903 D4 -0.04534 0.00030 0.00000 0.03216 0.03219 -0.01315 D5 0.60269 -0.00018 0.00000 0.00004 -0.00010 0.60259 D6 -2.94154 -0.00019 0.00000 -0.00311 -0.00317 -2.94471 D7 -1.18127 -0.00029 0.00000 -0.01208 -0.01205 -1.19332 D8 -1.61363 -0.00017 0.00000 -0.00894 -0.00886 -1.62248 D9 -2.71070 -0.00006 0.00000 -0.00387 -0.00398 -2.71468 D10 0.02826 -0.00007 0.00000 -0.00702 -0.00705 0.02120 D11 1.78852 -0.00016 0.00000 -0.01599 -0.01593 1.77259 D12 1.35617 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-0.00021 0.00000 -0.04517 -0.04498 -1.22858 D31 0.97546 -0.00011 0.00000 -0.04557 -0.04544 0.93002 D32 2.99496 -0.00016 0.00000 -0.04908 -0.04890 2.94606 D33 -1.01194 0.00006 0.00000 0.01610 0.01604 -0.99590 D34 -2.95985 0.00002 0.00000 0.01513 0.01514 -2.94470 D35 1.08855 -0.00006 0.00000 0.02135 0.02122 1.10977 D36 -0.85936 -0.00010 0.00000 0.02038 0.02033 -0.83903 D37 -3.12839 -0.00003 0.00000 0.01797 0.01792 -3.11048 D38 1.20689 -0.00007 0.00000 0.01700 0.01702 1.22391 D39 -0.09716 0.00019 0.00000 0.05027 0.05031 -0.04685 D40 -2.19791 0.00035 0.00000 0.05306 0.05306 -2.14485 D41 2.06681 0.00029 0.00000 0.04883 0.04884 2.11565 D42 -2.25866 0.00006 0.00000 0.04953 0.04960 -2.20906 D43 1.92377 0.00022 0.00000 0.05232 0.05236 1.97613 D44 -0.09470 0.00017 0.00000 0.04809 0.04814 -0.04656 D45 1.98733 0.00015 0.00000 0.05529 0.05529 2.04262 D46 -0.11342 0.00031 0.00000 0.05809 0.05805 -0.05538 D47 -2.13189 0.00026 0.00000 0.05385 0.05383 -2.07807 D48 -0.50375 -0.00025 0.00000 -0.03530 -0.03526 -0.53900 D49 3.02450 -0.00023 0.00000 -0.03293 -0.03294 2.99155 D50 1.20913 0.00005 0.00000 -0.03124 -0.03131 1.17782 D51 1.28299 -0.00003 0.00000 -0.03649 -0.03651 1.24648 D52 1.61118 -0.00026 0.00000 -0.03762 -0.03764 1.57354 D53 -1.14376 -0.00024 0.00000 -0.03525 -0.03533 -1.17909 D54 -2.95913 0.00004 0.00000 -0.03357 -0.03369 -2.99282 D55 -2.88527 -0.00004 0.00000 -0.03881 -0.03889 -2.92416 D56 -2.65051 -0.00044 0.00000 -0.03837 -0.03842 -2.68893 D57 0.87773 -0.00042 0.00000 -0.03599 -0.03611 0.84163 D58 -0.93763 -0.00014 0.00000 -0.03431 -0.03447 -0.97211 D59 -0.86378 -0.00022 0.00000 -0.03955 -0.03967 -0.90345 D60 -1.51774 -0.00014 0.00000 0.00706 0.00704 -1.51070 D61 -0.94245 0.00031 0.00000 0.00117 0.00144 -0.94101 D62 -1.53252 -0.00016 0.00000 0.01303 0.01296 -1.51956 D63 -1.93480 0.00006 0.00000 0.01887 0.01881 -1.91600 D64 0.67208 0.00015 0.00000 0.00988 0.00957 0.68166 D65 1.24737 0.00059 0.00000 0.00399 0.00398 1.25135 D66 0.65731 0.00013 0.00000 0.01585 0.01549 0.67280 D67 0.25502 0.00035 0.00000 0.02168 0.02134 0.27636 D68 2.71199 -0.00019 0.00000 0.00589 0.00577 2.71776 D69 -2.99591 0.00025 0.00000 0.00001 0.00017 -2.99573 D70 2.69721 -0.00021 0.00000 0.01187 0.01168 2.70890 D71 2.29493 0.00001 0.00000 0.01770 0.01754 2.31246 D72 2.51728 0.00028 0.00000 0.00672 0.00664 2.52392 D73 1.06395 0.00038 0.00000 0.01292 0.01304 1.07699 D74 3.00903 0.00034 0.00000 0.00781 0.00777 3.01679 D75 0.40655 0.00011 0.00000 0.01089 0.01084 0.41738 D76 -1.04678 0.00021 0.00000 0.01709 0.01723 -1.02954 D77 0.89830 0.00018 0.00000 0.01198 0.01196 0.91026 D78 -1.65653 0.00022 0.00000 0.00892 0.00885 -1.64768 D79 -3.10986 0.00032 0.00000 0.01512 0.01525 -3.09461 D80 -1.16478 0.00029 0.00000 0.01001 0.00998 -1.15481 D81 -0.55751 -0.00007 0.00000 -0.01712 -0.01720 -0.57471 D82 1.31069 -0.00015 0.00000 -0.00847 -0.00851 1.30219 D83 -1.28158 -0.00019 0.00000 -0.02758 -0.02773 -1.30931 D84 -3.02292 0.00005 0.00000 -0.00661 -0.00668 -3.02960 D85 -1.15471 -0.00004 0.00000 0.00204 0.00202 -1.15270 D86 2.53620 -0.00007 0.00000 -0.01707 -0.01721 2.51899 D87 2.15984 -0.00001 0.00000 -0.01212 -0.01205 2.14779 D88 -2.25514 -0.00009 0.00000 -0.00347 -0.00336 -2.25850 D89 1.43577 -0.00013 0.00000 -0.02259 -0.02258 1.41319 D90 0.39381 -0.00018 0.00000 0.00405 0.00397 0.39777 D91 1.15330 0.00010 0.00000 -0.00177 -0.00166 1.15164 D92 2.40258 -0.00061 0.00000 0.00009 0.00008 2.40266 D93 -0.03533 -0.00013 0.00000 -0.01450 -0.01451 -0.04985 D94 1.83203 -0.00022 0.00000 -0.00881 -0.00890 1.82314 D95 -1.82701 0.00005 0.00000 -0.00501 -0.00507 -1.83208 D96 -0.88534 -0.00006 0.00000 -0.00455 -0.00444 -0.88978 D97 0.98202 -0.00015 0.00000 0.00114 0.00117 0.98320 D98 -2.67702 0.00011 0.00000 0.00493 0.00500 -2.67202 D99 -1.89378 0.00002 0.00000 0.00288 0.00293 -1.89084 D100 -0.02641 -0.00007 0.00000 0.00857 0.00855 -0.01786 D101 2.59773 0.00020 0.00000 0.01237 0.01238 2.61011 D102 1.73134 0.00005 0.00000 0.02005 0.02004 1.75138 D103 -2.68447 -0.00004 0.00000 0.02574 0.02565 -2.65882 D104 -0.06033 0.00022 0.00000 0.02953 0.02948 -0.03085 D105 -1.90016 0.00021 0.00000 -0.01162 -0.01154 -1.91171 D106 1.26387 0.00003 0.00000 -0.02288 -0.02280 1.24107 D107 0.04077 -0.00001 0.00000 -0.01072 -0.01070 0.03007 D108 -3.07838 -0.00019 0.00000 -0.02198 -0.02195 -3.10034 D109 2.73098 0.00000 0.00000 -0.02597 -0.02595 2.70504 D110 -0.38818 -0.00018 0.00000 -0.03723 -0.03720 -0.42537 D111 1.96844 0.00007 0.00000 -0.00888 -0.00900 1.95945 D112 -1.18410 0.00022 0.00000 -0.00581 -0.00588 -1.18998 D113 0.00385 0.00012 0.00000 -0.00373 -0.00372 0.00013 D114 3.13449 0.00028 0.00000 -0.00066 -0.00060 3.13389 D115 -2.65378 -0.00017 0.00000 -0.00789 -0.00796 -2.66175 D116 0.47685 -0.00002 0.00000 -0.00482 -0.00485 0.47201 D117 -1.12306 0.00015 0.00000 -0.00312 -0.00308 -1.12614 D118 0.02176 -0.00014 0.00000 -0.00299 -0.00299 0.01877 D119 2.02718 0.00002 0.00000 -0.00556 -0.00555 2.02163 D120 -3.11118 -0.00026 0.00000 -0.00542 -0.00546 -3.11664 D121 -0.03825 0.00009 0.00000 0.00835 0.00833 -0.02991 D122 3.08568 0.00023 0.00000 0.01718 0.01718 3.10286 Item Value Threshold Converged? Maximum Force 0.001923 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.094361 0.001800 NO RMS Displacement 0.016921 0.001200 NO Predicted change in Energy=-3.143076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021720 0.718023 -0.973728 2 6 0 1.420834 -0.496765 -0.414361 3 6 0 0.430332 -1.353413 0.063915 4 6 0 -0.800122 -0.783475 0.676815 5 6 0 -1.254779 0.519413 0.027967 6 6 0 -0.341987 0.997237 -1.049297 7 1 0 1.752698 1.357107 -1.490574 8 1 0 2.464520 -0.832760 -0.494848 9 1 0 0.678680 -2.388390 0.350842 10 1 0 -1.634223 -1.536491 0.646063 11 1 0 -0.577984 -0.598599 1.764909 12 1 0 -1.309727 1.324617 0.812933 13 1 0 -2.299255 0.391950 -0.367105 14 1 0 -0.702635 1.851488 -1.645519 15 6 0 -0.660674 -0.552905 -2.532304 16 6 0 -0.309277 -1.780640 -1.935202 17 6 0 -1.579582 -2.482256 -1.611899 18 8 0 -2.664572 -1.677745 -2.013778 19 6 0 -2.145994 -0.508971 -2.599816 20 8 0 -2.967144 0.281467 -3.042466 21 8 0 -1.865887 -3.554903 -1.104851 22 1 0 -0.058671 0.007429 -3.250921 23 1 0 0.601813 -2.350509 -2.132066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395669 0.000000 3 C 2.391085 1.394163 0.000000 4 C 2.880607 2.491088 1.488117 0.000000 5 C 2.495052 2.896063 2.519597 1.524872 0.000000 6 C 1.394047 2.396398 2.713166 2.521961 1.490639 7 H 1.099949 2.169149 3.392935 3.974488 3.471688 8 H 2.171618 1.099386 2.172836 3.468877 3.991853 9 H 3.394401 2.171307 1.102352 2.206551 3.506826 10 H 3.841951 3.396897 2.152859 1.124146 2.180083 11 H 3.434047 2.958861 2.116559 1.125820 2.173700 12 H 2.999293 3.504233 3.280347 2.173080 1.125852 13 H 3.391635 3.825064 3.268442 2.172278 1.123948 14 H 2.170125 3.396934 3.804887 3.513654 2.209035 15 C 2.621996 2.970102 2.927705 3.220412 2.838628 16 C 2.989867 2.637154 2.173939 2.838644 3.168320 17 C 4.173226 3.791935 2.849981 2.954933 3.435793 18 O 4.517760 4.543500 3.741714 3.393403 3.314173 19 C 3.766176 4.183135 3.800789 3.552891 2.959236 20 O 4.514564 5.173676 4.885209 4.434313 3.523686 21 O 5.158814 4.542193 3.388981 3.462803 4.272796 22 H 2.618739 3.238706 3.616511 4.074603 3.527593 23 H 3.306653 2.656628 2.417837 3.508680 4.043406 6 7 8 9 10 6 C 0.000000 7 H 2.170699 0.000000 8 H 3.395995 2.508720 0.000000 9 H 3.803237 4.309649 2.514836 0.000000 10 H 3.311177 4.940583 4.312378 2.482420 0.000000 11 H 3.243785 4.455898 3.797125 2.604254 1.801971 12 H 2.124053 3.832185 4.539769 4.237182 2.884282 13 H 2.159319 4.314167 4.920344 4.136887 2.277643 14 H 1.102403 2.509398 4.308143 4.885698 4.194949 15 C 2.168826 3.249263 3.741174 3.670886 3.466591 16 C 2.915904 3.780859 3.266045 2.563477 2.911704 17 C 3.735643 5.085225 4.508148 2.993478 2.448642 18 O 3.671533 5.384826 5.415601 4.156173 2.855928 19 C 2.815530 4.462338 5.078638 4.496374 3.442882 20 O 3.372906 5.083530 6.102034 5.651079 4.322834 21 O 4.800764 6.113164 5.151173 3.155093 2.682043 22 H 2.430460 2.863828 3.829928 4.388204 4.478006 23 H 3.642876 3.934776 2.907529 2.484386 3.657934 11 12 13 14 15 11 H 0.000000 12 H 2.267260 0.000000 13 H 2.913665 1.800423 0.000000 14 H 4.201128 2.586530 2.512725 0.000000 15 C 4.298251 3.890625 2.875028 2.563055 0.000000 16 C 3.893616 4.265650 3.337527 3.664833 1.409732 17 C 3.994270 4.521605 3.213798 4.421708 2.326786 18 O 4.449369 4.340516 2.669949 4.054664 2.355789 19 C 4.638697 3.963362 2.412498 2.926727 1.487502 20 O 5.439986 4.324267 2.759681 3.089405 2.505243 21 O 4.316706 5.272279 4.038530 5.556486 3.535838 22 H 5.078928 4.451408 3.672121 2.528351 1.092151 23 H 4.432552 5.082672 4.364901 4.426634 2.232811 16 17 18 19 20 16 C 0.000000 17 C 1.486763 0.000000 18 O 2.358850 1.409236 0.000000 19 C 2.330747 2.278301 1.406556 0.000000 20 O 3.541549 3.407346 2.233441 1.222709 0.000000 21 O 2.502104 1.220508 2.233331 3.404568 4.436761 22 H 2.234080 3.346356 3.340817 2.246669 2.928782 23 H 1.092516 2.246423 3.337046 3.340732 4.526983 21 22 23 21 O 0.000000 22 H 4.534518 0.000000 23 H 2.931770 2.692201 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 -2.268634 -0.806217 -0.630865 2 6 0 -2.328342 0.585893 -0.710589 3 6 0 -1.438088 1.324382 0.067723 4 6 0 -1.035790 0.814475 1.406620 5 6 0 -0.927732 -0.705208 1.470816 6 6 0 -1.307619 -1.382491 0.198426 7 1 0 -2.849237 -1.426892 -1.329113 8 1 0 -2.944904 1.075587 -1.477857 9 1 0 -1.327034 2.409764 -0.089741 10 1 0 -0.062841 1.279959 1.723478 11 1 0 -1.810930 1.163080 2.144932 12 1 0 -1.607866 -1.090974 2.280845 13 1 0 0.116592 -0.990059 1.773317 14 1 0 -1.106259 -2.465163 0.147741 15 6 0 0.312788 -0.720908 -1.082353 16 6 0 0.276820 0.688147 -1.107142 17 6 0 1.390213 1.163292 -0.243975 18 8 0 2.072707 0.048100 0.281852 19 6 0 1.462928 -1.113767 -0.224738 20 8 0 1.969323 -2.176086 0.107014 21 8 0 1.819699 2.258084 0.082541 22 1 0 -0.038030 -1.386412 -1.874076 23 1 0 -0.082589 1.304746 -1.934319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197578 0.8785927 0.6743724 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4139436162 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.502503624963E-01 A.U. after 15 cycles Convg = 0.2829D-08 -V/T = 0.9997 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 0.001168593 0.001477281 -0.001352064 2 6 -0.000237088 -0.000675413 0.001055402 3 6 0.000862466 -0.000728288 -0.000337724 4 6 -0.001096084 0.001254719 -0.000774870 5 6 0.000218399 -0.002136499 0.000430541 6 6 -0.000554111 -0.000138900 0.001476425 7 1 0.000008260 -0.000028314 -0.000020909 8 1 0.000064556 0.000204650 0.000086381 9 1 -0.000213128 0.000044366 -0.000050142 10 1 0.000123244 -0.000032412 -0.000043964 11 1 -0.000085803 0.000099428 0.000085959 12 1 0.000458080 -0.000014014 -0.000353077 13 1 -0.000057388 0.001069989 -0.000679493 14 1 -0.000365678 -0.000221582 0.000132098 15 6 0.000056554 0.001020260 -0.000590838 16 6 0.001048630 0.000216188 -0.000325536 17 6 0.000004967 -0.001319003 0.000621474 18 8 -0.002360880 -0.001605617 0.000632188 19 6 -0.002495415 0.003995713 -0.002121514 20 8 0.003133585 -0.002496269 0.001921535 21 8 -0.000145896 -0.000012517 0.000217602 22 1 0.000226784 0.000056578 -0.000306724 23 1 0.000237353 -0.000030342 0.000297248 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995713 RMS 0.001086717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003521381 RMS 0.000386472 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 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 Eigenvalues --- -0.07432 0.00088 0.00141 0.00472 0.00666 Eigenvalues --- 0.00852 0.00882 0.00990 0.01165 0.01218 Eigenvalues --- 0.01303 0.01594 0.01756 0.01779 0.02154 Eigenvalues --- 0.02246 0.02471 0.02627 0.02815 0.02856 Eigenvalues --- 0.03012 0.03138 0.03337 0.03445 0.03644 Eigenvalues --- 0.03898 0.04225 0.05030 0.05292 0.05535 Eigenvalues --- 0.06024 0.06394 0.07748 0.08481 0.09378 Eigenvalues --- 0.09962 0.10990 0.12195 0.13759 0.17343 Eigenvalues --- 0.20466 0.21178 0.22846 0.24613 0.26296 Eigenvalues --- 0.27691 0.28975 0.30282 0.31662 0.32318 Eigenvalues --- 0.33996 0.34610 0.35154 0.35364 0.35866 Eigenvalues --- 0.36954 0.42371 0.57647 0.63988 0.67506 Eigenvalues --- 0.77570 0.92722 1.214511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 R9 D103 D101 1 0.44073 0.43554 0.18084 -0.16716 0.16270 D98 D109 D9 D102 D95 1 0.16137 0.15786 -0.15159 -0.15025 0.14744 RFO step: Lambda0=1.165470533D-06 Lambda=-3.00769084D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.01976339 RMS(Int)= 0.00027674 Iteration 2 RMS(Cart)= 0.00027036 RMS(Int)= 0.00014858 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63743 0.00087 0.00000 0.00250 0.00255 2.63999 R2 2.63437 0.00072 0.00000 0.00463 0.00467 2.63904 R3 2.07860 0.00000 0.00000 -0.00190 -0.00190 2.07670 R4 2.63459 0.00010 0.00000 -0.00319 -0.00317 2.63141 R5 2.07754 -0.00001 0.00000 0.00069 0.00069 2.07823 R6 2.81213 0.00055 0.00000 0.00488 0.00485 2.81698 R7 2.08314 -0.00010 0.00000 -0.00147 -0.00147 2.08167 R8 4.10815 -0.00010 0.00000 0.03583 0.03563 4.14378 R9 4.56905 -0.00011 0.00000 0.01385 0.01404 4.58309 R10 2.88159 -0.00120 0.00000 -0.00960 -0.00974 2.87185 R11 2.12433 -0.00007 0.00000 -0.00022 -0.00022 2.12411 R12 2.12749 0.00008 0.00000 0.00087 0.00087 2.12836 R13 2.81690 -0.00016 0.00000 -0.00223 -0.00217 2.81472 R14 2.12755 -0.00028 0.00000 -0.00065 -0.00065 2.12690 R15 2.12395 -0.00008 0.00000 0.00293 0.00291 2.12686 R16 2.08324 -0.00012 0.00000 0.00041 0.00041 2.08365 R17 4.09849 0.00013 0.00000 -0.04485 -0.04515 4.05334 R18 4.59290 0.00039 0.00000 0.00959 0.00976 4.60267 R19 5.43302 -0.00018 0.00000 -0.01396 -0.01426 5.41876 R20 5.04547 0.00033 0.00000 0.01306 0.01319 5.05866 R21 4.55896 0.00002 0.00000 -0.05022 -0.05008 4.50888 R22 5.21504 -0.00093 0.00000 -0.10594 -0.10611 5.10893 R23 2.66401 0.00099 0.00000 0.00256 0.00270 2.66671 R24 2.81097 0.00066 0.00000 0.00443 0.00447 2.81544 R25 2.06387 0.00017 0.00000 0.00414 0.00428 2.06814 R26 2.80957 0.00171 0.00000 -0.00133 -0.00132 2.80826 R27 2.06456 0.00025 0.00000 -0.00036 -0.00029 2.06426 R28 2.66307 0.00111 0.00000 0.00654 0.00649 2.66956 R29 2.30643 0.00014 0.00000 0.00002 0.00002 2.30644 R30 2.65801 0.00190 0.00000 0.00345 0.00359 2.66160 R31 2.31058 -0.00352 0.00000 -0.00554 -0.00532 2.30527 A1 2.06667 -0.00068 0.00000 -0.01196 -0.01201 2.05467 A2 2.09901 0.00032 0.00000 0.00613 0.00615 2.10516 A3 2.10395 0.00038 0.00000 0.00568 0.00569 2.10964 A4 2.05912 0.00018 0.00000 0.00528 0.00522 2.06434 A5 2.10383 -0.00024 0.00000 -0.00752 -0.00752 2.09631 A6 2.10807 0.00006 0.00000 0.00223 0.00228 2.11034 A7 2.08680 -0.00018 0.00000 0.00230 0.00226 2.08907 A8 2.10149 0.00007 0.00000 0.00953 0.00950 2.11099 A9 1.61781 0.00026 0.00000 -0.00931 -0.00943 1.60838 A10 1.46201 0.00020 0.00000 -0.02028 -0.02031 1.44170 A11 2.02491 0.00010 0.00000 -0.00371 -0.00387 2.02104 A12 1.74437 -0.00020 0.00000 -0.00653 -0.00649 1.73787 A13 2.20267 -0.00011 0.00000 -0.00496 -0.00521 2.19746 A14 1.70267 -0.00004 0.00000 -0.00415 -0.00407 1.69860 A15 1.40325 -0.00004 0.00000 0.00997 0.01021 1.41347 A16 1.98070 0.00019 0.00000 0.00010 -0.00002 1.98069 A17 1.92378 -0.00003 0.00000 -0.00497 -0.00499 1.91879 A18 1.87319 -0.00007 0.00000 -0.00047 -0.00038 1.87281 A19 1.91715 -0.00001 0.00000 0.00681 0.00683 1.92398 A20 1.90686 -0.00012 0.00000 -0.00306 -0.00299 1.90387 A21 1.85755 0.00004 0.00000 0.00147 0.00144 1.85900 A22 1.98102 0.00026 0.00000 -0.00115 -0.00116 1.97986 A23 1.90600 0.00002 0.00000 0.00273 0.00280 1.90880 A24 1.90683 -0.00008 0.00000 -0.00507 -0.00523 1.90160 A25 1.88021 -0.00029 0.00000 -0.00704 -0.00706 1.87315 A26 1.92984 0.00003 0.00000 0.00800 0.00804 1.93788 A27 1.85545 0.00004 0.00000 0.00279 0.00290 1.85835 A28 2.08937 0.00022 0.00000 0.00795 0.00787 2.09724 A29 2.09966 -0.00012 0.00000 0.00236 0.00238 2.10204 A30 1.60846 0.00023 0.00000 0.01426 0.01419 1.62265 A31 1.42377 0.00008 0.00000 0.02529 0.02517 1.44894 A32 2.02519 -0.00013 0.00000 -0.01515 -0.01514 2.01005 A33 1.74678 -0.00006 0.00000 0.00395 0.00390 1.75068 A34 2.20866 -0.00006 0.00000 0.00106 0.00041 2.20907 A35 1.70718 -0.00011 0.00000 -0.00541 -0.00551 1.70167 A36 1.43417 -0.00001 0.00000 -0.01423 -0.01404 1.42012 A37 1.34114 0.00002 0.00000 -0.00912 -0.00912 1.33201 A38 2.01734 0.00035 0.00000 -0.01957 -0.01967 1.99767 A39 1.88454 0.00019 0.00000 -0.00659 -0.00680 1.87775 A40 2.17755 -0.00036 0.00000 0.00545 0.00540 2.18296 A41 0.87467 0.00048 0.00000 0.00284 0.00282 0.87749 A42 0.92063 -0.00051 0.00000 0.00813 0.00816 0.92879 A43 0.84725 -0.00015 0.00000 0.01081 0.01073 0.85797 A44 0.84182 -0.00002 0.00000 0.00634 0.00644 0.84826 A45 1.87153 -0.00020 0.00000 0.00165 0.00131 1.87284 A46 1.72809 0.00001 0.00000 0.00540 0.00535 1.73344 A47 1.68031 -0.00018 0.00000 0.02077 0.02066 1.70097 A48 2.26669 0.00011 0.00000 0.00828 0.00771 2.27440 A49 1.86904 0.00009 0.00000 -0.00371 -0.00361 1.86543 A50 2.19952 0.00002 0.00000 -0.00300 -0.00368 2.19585 A51 2.10062 -0.00008 0.00000 -0.01118 -0.01122 2.08940 A52 1.87879 -0.00003 0.00000 -0.00361 -0.00388 1.87491 A53 1.75530 -0.00013 0.00000 -0.02241 -0.02235 1.73294 A54 1.86514 0.00008 0.00000 0.00379 0.00373 1.86888 A55 2.19669 0.00006 0.00000 0.00437 0.00413 2.20082 A56 2.10082 -0.00003 0.00000 0.01012 0.00976 2.11059 A57 1.90329 -0.00011 0.00000 -0.00003 -0.00003 1.90326 A58 2.35393 0.00019 0.00000 0.00182 0.00182 2.35575 A59 2.02594 -0.00008 0.00000 -0.00178 -0.00178 2.02416 A60 1.73282 -0.00035 0.00000 0.01957 0.01928 1.75210 A61 1.88529 -0.00019 0.00000 -0.00288 -0.00276 1.88253 A62 1.90148 0.00013 0.00000 0.00295 0.00279 1.90427 A63 2.35480 -0.00034 0.00000 -0.01052 -0.01054 2.34426 A64 2.02685 0.00021 0.00000 0.00760 0.00778 2.03463 D1 -0.02261 0.00023 0.00000 0.01701 0.01690 -0.00571 D2 2.95328 0.00024 0.00000 0.01719 0.01699 2.97027 D3 -2.98903 0.00006 0.00000 0.01744 0.01744 -2.97159 D4 -0.01315 0.00006 0.00000 0.01762 0.01754 0.00439 D5 0.60259 -0.00010 0.00000 -0.00576 -0.00566 0.59693 D6 -2.94471 -0.00021 0.00000 -0.02277 -0.02270 -2.96740 D7 -1.19332 -0.00021 0.00000 -0.02017 -0.02020 -1.21352 D8 -1.62248 -0.00014 0.00000 -0.02432 -0.02408 -1.64656 D9 -2.71468 0.00006 0.00000 -0.00615 -0.00617 -2.72085 D10 0.02120 -0.00004 0.00000 -0.02317 -0.02320 -0.00200 D11 1.77259 -0.00004 0.00000 -0.02056 -0.02071 1.75188 D12 1.34343 0.00003 0.00000 -0.02471 -0.02458 1.31885 D13 -0.59480 0.00001 0.00000 -0.00384 -0.00391 -0.59870 D14 2.95544 0.00002 0.00000 -0.02556 -0.02578 2.92966 D15 1.20341 -0.00010 0.00000 -0.01655 -0.01666 1.18675 D16 1.64622 -0.00004 0.00000 -0.02195 -0.02217 1.62404 D17 2.71292 0.00004 0.00000 -0.00306 -0.00304 2.70989 D18 -0.02002 0.00004 0.00000 -0.02478 -0.02491 -0.04493 D19 -1.77205 -0.00007 0.00000 -0.01577 -0.01579 -1.78784 D20 -1.32924 -0.00002 0.00000 -0.02117 -0.02131 -1.35055 D21 0.60580 0.00000 0.00000 -0.01684 -0.01681 0.58899 D22 2.76440 0.00010 0.00000 -0.01163 -0.01169 2.75271 D23 -1.50274 0.00009 0.00000 -0.01274 -0.01278 -1.51552 D24 -2.92706 -0.00001 0.00000 0.00691 0.00694 -2.92012 D25 -0.76846 0.00009 0.00000 0.01212 0.01206 -0.75640 D26 1.24758 0.00007 0.00000 0.01101 0.01097 1.25855 D27 -1.11993 -0.00014 0.00000 -0.00253 -0.00237 -1.12230 D28 1.03867 -0.00004 0.00000 0.00268 0.00275 1.04142 D29 3.05471 -0.00006 0.00000 0.00156 0.00166 3.05637 D30 -1.22858 -0.00005 0.00000 0.01470 0.01478 -1.21380 D31 0.93002 0.00005 0.00000 0.01991 0.01990 0.94992 D32 2.94606 0.00004 0.00000 0.01880 0.01881 2.96487 D33 -0.99590 -0.00006 0.00000 -0.02908 -0.02896 -1.02486 D34 -2.94470 -0.00008 0.00000 -0.02274 -0.02270 -2.96740 D35 1.10977 -0.00021 0.00000 -0.02992 -0.02973 1.08004 D36 -0.83903 -0.00024 0.00000 -0.02357 -0.02348 -0.86250 D37 -3.11048 -0.00017 0.00000 -0.03652 -0.03640 3.13631 D38 1.22391 -0.00019 0.00000 -0.03017 -0.03014 1.19377 D39 -0.04685 0.00005 0.00000 0.02322 0.02315 -0.02370 D40 -2.14485 0.00023 0.00000 0.03101 0.03092 -2.11392 D41 2.11565 0.00021 0.00000 0.02897 0.02882 2.14447 D42 -2.20906 -0.00004 0.00000 0.02444 0.02447 -2.18459 D43 1.97613 0.00015 0.00000 0.03223 0.03224 2.00837 D44 -0.04656 0.00012 0.00000 0.03019 0.03013 -0.01642 D45 2.04262 -0.00001 0.00000 0.02055 0.02056 2.06319 D46 -0.05538 0.00018 0.00000 0.02834 0.02834 -0.02704 D47 -2.07807 0.00016 0.00000 0.02631 0.02623 -2.05183 D48 -0.53900 -0.00019 0.00000 -0.01708 -0.01710 -0.55610 D49 2.99155 -0.00009 0.00000 -0.00444 -0.00454 2.98701 D50 1.17782 0.00010 0.00000 0.00425 0.00426 1.18208 D51 1.24648 0.00007 0.00000 0.02743 0.02717 1.27365 D52 1.57354 -0.00021 0.00000 -0.01929 -0.01922 1.55432 D53 -1.17909 -0.00010 0.00000 -0.00665 -0.00666 -1.18575 D54 -2.99282 0.00009 0.00000 0.00203 0.00214 -2.99068 D55 -2.92416 0.00006 0.00000 0.02522 0.02505 -2.89911 D56 -2.68893 -0.00031 0.00000 -0.01569 -0.01552 -2.70445 D57 0.84163 -0.00020 0.00000 -0.00305 -0.00296 0.83867 D58 -0.97211 -0.00001 0.00000 0.00564 0.00585 -0.96626 D59 -0.90345 -0.00004 0.00000 0.02882 0.02876 -0.87469 D60 -1.51070 -0.00023 0.00000 -0.00926 -0.00922 -1.51992 D61 -0.94101 0.00016 0.00000 0.00703 0.00682 -0.93419 D62 -1.51956 -0.00030 0.00000 0.00612 0.00626 -1.51330 D63 -1.91600 0.00020 0.00000 0.00329 0.00357 -1.91242 D64 0.68166 0.00006 0.00000 -0.00876 -0.00884 0.67282 D65 1.25135 0.00045 0.00000 0.00753 0.00720 1.25856 D66 0.67280 0.00000 0.00000 0.00663 0.00664 0.67944 D67 0.27636 0.00049 0.00000 0.00380 0.00396 0.28032 D68 2.71776 -0.00024 0.00000 -0.01140 -0.01141 2.70635 D69 -2.99573 0.00015 0.00000 0.00489 0.00463 -2.99110 D70 2.70890 -0.00031 0.00000 0.00399 0.00407 2.71297 D71 2.31246 0.00019 0.00000 0.00115 0.00139 2.31385 D72 2.52392 0.00027 0.00000 0.00823 0.00820 2.53212 D73 1.07699 0.00034 0.00000 -0.02212 -0.02210 1.05489 D74 3.01679 0.00039 0.00000 -0.02354 -0.02353 2.99326 D75 0.41738 0.00000 0.00000 -0.00380 -0.00387 0.41351 D76 -1.02954 0.00007 0.00000 -0.03414 -0.03418 -1.06373 D77 0.91026 0.00011 0.00000 -0.03557 -0.03561 0.87465 D78 -1.64768 0.00018 0.00000 0.01255 0.01250 -1.63518 D79 -3.09461 0.00025 0.00000 -0.01779 -0.01780 -3.11241 D80 -1.15481 0.00029 0.00000 -0.01922 -0.01923 -1.17404 D81 -0.57471 0.00001 0.00000 0.00602 0.00608 -0.56863 D82 1.30219 -0.00010 0.00000 -0.01154 -0.01151 1.29068 D83 -1.30931 0.00001 0.00000 -0.05706 -0.05730 -1.36661 D84 -3.02960 0.00004 0.00000 0.03261 0.03255 -2.99705 D85 -1.15270 -0.00007 0.00000 0.01504 0.01497 -1.13773 D86 2.51899 0.00004 0.00000 -0.03048 -0.03083 2.48816 D87 2.14779 0.00017 0.00000 0.02349 0.02360 2.17139 D88 -2.25850 0.00006 0.00000 0.00593 0.00601 -2.25248 D89 1.41319 0.00017 0.00000 -0.03959 -0.03978 1.37341 D90 0.39777 -0.00011 0.00000 -0.03325 -0.03300 0.36477 D91 1.15164 0.00009 0.00000 -0.01361 -0.01379 1.13785 D92 2.40266 -0.00088 0.00000 -0.00997 -0.01008 2.39258 D93 -0.04985 -0.00002 0.00000 0.03444 0.03435 -0.01549 D94 1.82314 -0.00015 0.00000 0.00926 0.00913 1.83226 D95 -1.83208 0.00007 0.00000 0.04807 0.04807 -1.78401 D96 -0.88978 0.00003 0.00000 0.02137 0.02134 -0.86844 D97 0.98320 -0.00010 0.00000 -0.00382 -0.00388 0.97932 D98 -2.67202 0.00011 0.00000 0.03500 0.03506 -2.63696 D99 -1.89084 0.00001 0.00000 0.02923 0.02929 -1.86155 D100 -0.01786 -0.00011 0.00000 0.00404 0.00407 -0.01379 D101 2.61011 0.00010 0.00000 0.04286 0.04301 2.65311 D102 1.75138 -0.00004 0.00000 0.06882 0.06863 1.82001 D103 -2.65882 -0.00016 0.00000 0.04364 0.04340 -2.61542 D104 -0.03085 0.00005 0.00000 0.08245 0.08235 0.05149 D105 -1.91171 0.00024 0.00000 -0.00716 -0.00683 -1.91853 D106 1.24107 0.00019 0.00000 -0.01030 -0.01005 1.23102 D107 0.03007 0.00005 0.00000 -0.00433 -0.00436 0.02571 D108 -3.10034 0.00000 0.00000 -0.00747 -0.00759 -3.10793 D109 2.70504 0.00013 0.00000 -0.03859 -0.03842 2.66661 D110 -0.42537 0.00007 0.00000 -0.04173 -0.04165 -0.46702 D111 1.95945 0.00007 0.00000 -0.01422 -0.01447 1.94498 D112 -1.18998 0.00013 0.00000 -0.01111 -0.01119 -1.20117 D113 0.00013 0.00014 0.00000 -0.00245 -0.00248 -0.00234 D114 3.13389 0.00019 0.00000 0.00066 0.00081 3.13470 D115 -2.66175 -0.00009 0.00000 -0.03681 -0.03712 -2.69886 D116 0.47201 -0.00004 0.00000 -0.03369 -0.03383 0.43818 D117 -1.12614 0.00017 0.00000 0.01880 0.01896 -1.10719 D118 0.01877 -0.00011 0.00000 -0.00029 -0.00029 0.01848 D119 2.02163 0.00013 0.00000 0.01632 0.01636 2.03799 D120 -3.11664 -0.00016 0.00000 -0.00276 -0.00289 -3.11953 D121 -0.02991 0.00003 0.00000 0.00277 0.00279 -0.02712 D122 3.10286 0.00007 0.00000 0.00512 0.00525 3.10811 Item Value Threshold Converged? Maximum Force 0.003521 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.112172 0.001800 NO RMS Displacement 0.019752 0.001200 NO Predicted change in Energy=-1.609876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035650 0.706123 -0.980475 2 6 0 1.419475 -0.504035 -0.397497 3 6 0 0.422881 -1.353975 0.075171 4 6 0 -0.818594 -0.778989 0.667007 5 6 0 -1.251245 0.525193 0.017798 6 6 0 -0.330485 0.985021 -1.058926 7 1 0 1.770005 1.331418 -1.507170 8 1 0 2.465308 -0.838640 -0.458580 9 1 0 0.652260 -2.393418 0.358735 10 1 0 -1.651168 -1.532565 0.618118 11 1 0 -0.615515 -0.596759 1.759735 12 1 0 -1.286915 1.336290 0.797297 13 1 0 -2.301191 0.409464 -0.370713 14 1 0 -0.692634 1.841419 -1.651546 15 6 0 -0.670468 -0.537690 -2.530829 16 6 0 -0.299034 -1.770415 -1.953072 17 6 0 -1.554601 -2.491098 -1.617575 18 8 0 -2.658455 -1.692049 -1.989957 19 6 0 -2.159577 -0.508721 -2.568407 20 8 0 -2.986314 0.286688 -2.983107 21 8 0 -1.821586 -3.572351 -1.118300 22 1 0 -0.098013 0.016094 -3.281405 23 1 0 0.628300 -2.316095 -2.141593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397021 0.000000 3 C 2.394552 1.392485 0.000000 4 C 2.891015 2.493536 1.490684 0.000000 5 C 2.501833 2.892149 2.517392 1.519720 0.000000 6 C 1.396518 2.391054 2.706407 2.515715 1.489488 7 H 1.098945 2.173277 3.395568 3.985186 3.479005 8 H 2.168546 1.099753 2.173009 3.471961 3.987448 9 H 3.398180 2.174920 1.101574 2.205635 3.501122 10 H 3.845284 3.393847 2.151363 1.124031 2.180525 11 H 3.454358 2.967058 2.118820 1.126279 2.167319 12 H 2.991971 3.484090 3.268394 2.170416 1.125509 13 H 3.405043 3.831260 3.275531 2.165035 1.125487 14 H 2.173982 3.396292 3.799536 3.501155 2.198001 15 C 2.619448 2.986654 2.941593 3.210346 2.821794 16 C 2.976671 2.641364 2.192796 2.849154 3.171884 17 C 4.163835 3.779172 2.840577 2.948278 3.444486 18 O 4.518483 4.536168 3.724739 3.358306 3.305673 19 C 3.769198 4.185987 3.791049 3.512717 2.929590 20 O 4.512500 5.169294 4.864921 4.376986 3.474591 21 O 5.146662 4.520907 3.373900 3.463551 4.290206 22 H 2.656240 3.300035 3.662652 4.091619 3.531836 23 H 3.263117 2.636548 2.425265 3.513464 4.033432 6 7 8 9 10 6 C 0.000000 7 H 2.175540 0.000000 8 H 3.391550 2.508414 0.000000 9 H 3.793337 4.313393 2.524378 0.000000 10 H 3.300745 4.942031 4.311169 2.472676 0.000000 11 H 3.244706 4.481209 3.804063 2.607305 1.803219 12 H 2.117478 3.828231 4.515166 4.226519 2.897432 13 H 2.165314 4.326219 4.927981 4.136558 2.274158 14 H 1.102619 2.519035 4.310276 4.876865 4.177790 15 C 2.144933 3.239961 3.770660 3.680070 3.444912 16 C 2.897053 3.755146 3.277697 2.576343 2.914765 17 C 3.727460 5.067231 4.498173 2.964048 2.434427 18 O 3.667828 5.383836 5.415383 4.119357 2.800378 19 C 2.802744 4.466984 5.094093 4.475117 3.385362 20 O 3.353143 5.088459 6.112265 5.620507 4.249837 21 O 4.795471 6.090788 5.126975 3.113106 2.684198 22 H 2.435626 2.892659 3.907624 4.429365 4.474026 23 H 3.603998 3.874317 2.896550 2.501638 3.664136 11 12 13 14 15 11 H 0.000000 12 H 2.261359 0.000000 13 H 2.897032 1.803333 0.000000 14 H 4.193744 2.570050 2.505690 0.000000 15 C 4.291322 3.868880 2.867484 2.536491 0.000000 16 C 3.906733 4.265215 3.356243 3.645708 1.411162 17 C 3.984549 4.533450 3.244276 4.417561 2.330564 18 O 4.408339 4.338288 2.676928 4.057631 2.361606 19 C 4.596160 3.936187 2.385996 2.918169 1.489866 20 O 5.375474 4.275638 2.703530 3.074282 2.499460 21 O 4.311826 5.296239 4.079676 5.555878 3.539700 22 H 5.104555 4.448844 3.671629 2.518298 1.094415 23 H 4.441120 5.064093 4.375683 4.389753 2.236297 16 17 18 19 20 16 C 0.000000 17 C 1.486066 0.000000 18 O 2.361010 1.412672 0.000000 19 C 2.330693 2.280328 1.408456 0.000000 20 O 3.537530 3.410363 2.238133 1.219896 0.000000 21 O 2.502395 1.220518 2.235100 3.406299 4.441427 22 H 2.235284 3.343051 3.337881 2.243623 2.916245 23 H 1.092362 2.251728 3.348908 3.349781 4.532997 21 22 23 21 O 0.000000 22 H 4.530636 0.000000 23 H 2.937218 2.695516 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 -2.276417 -0.770633 -0.652010 2 6 0 -2.327818 0.625256 -0.674818 3 6 0 -1.423420 1.331669 0.113890 4 6 0 -1.001224 0.776064 1.431157 5 6 0 -0.921282 -0.741425 1.450828 6 6 0 -1.311764 -1.372055 0.159161 7 1 0 -2.857371 -1.363927 -1.371853 8 1 0 -2.956452 1.142167 -1.414466 9 1 0 -1.287164 2.417229 -0.014402 10 1 0 -0.015427 1.221316 1.736770 11 1 0 -1.756163 1.114970 2.195169 12 1 0 -1.614489 -1.141456 2.242162 13 1 0 0.118576 -1.048837 1.752348 14 1 0 -1.120166 -2.455668 0.089570 15 6 0 0.305645 -0.721014 -1.090186 16 6 0 0.275943 0.689631 -1.114241 17 6 0 1.388632 1.164372 -0.251146 18 8 0 2.068512 0.046328 0.281189 19 6 0 1.452628 -1.114905 -0.224750 20 8 0 1.941811 -2.181542 0.108613 21 8 0 1.820567 2.258108 0.075715 22 1 0 -0.013715 -1.382196 -1.901723 23 1 0 -0.110286 1.311489 -1.925027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2188750 0.8836572 0.6774598 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7718464075 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.501810737935E-01 A.U. after 15 cycles Convg = 0.2489D-08 -V/T = 0.9997 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 -0.002341124 -0.000994696 0.001308192 2 6 0.002070283 0.000818699 -0.000633959 3 6 -0.002147025 0.000153345 -0.000518643 4 6 0.002193604 -0.001926204 0.000669996 5 6 -0.000704564 -0.000987410 0.000571708 6 6 -0.000413637 0.001802942 -0.002131445 7 1 0.000071871 0.000242481 0.000320111 8 1 -0.000136009 -0.000385402 0.000022442 9 1 0.000639001 0.000021629 0.000215249 10 1 -0.000241798 0.000229439 0.000136930 11 1 -0.000052280 -0.000465435 0.000055533 12 1 -0.000139066 0.000118033 0.000189391 13 1 0.000869411 0.002077055 -0.000633230 14 1 0.000471897 0.000273549 -0.000499670 15 6 0.000129020 -0.001386740 -0.001036311 16 6 0.000410005 0.000915925 0.001452822 17 6 -0.000749334 0.000518556 -0.000671956 18 8 0.000886687 -0.000375895 -0.000047312 19 6 0.001338866 -0.000901614 0.000054126 20 8 -0.001662547 0.000286740 0.000060838 21 8 -0.000121111 0.000182649 0.000046264 22 1 0.000250377 0.000035925 0.001432105 23 1 -0.000622527 -0.000253573 -0.000363182 ------------------------------------------------------------------- Cartesian Forces: Max 0.002341124 RMS 0.000939898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001865047 RMS 0.000308901 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 26 27 28 32 33 34 35 36 37 38 39 40 41 42 43 Eigenvalues --- -0.07378 -0.00068 0.00214 0.00468 0.00705 Eigenvalues --- 0.00847 0.00896 0.00991 0.01074 0.01290 Eigenvalues --- 0.01317 0.01574 0.01641 0.01797 0.02113 Eigenvalues --- 0.02245 0.02429 0.02663 0.02794 0.02881 Eigenvalues --- 0.03005 0.03141 0.03339 0.03458 0.03596 Eigenvalues --- 0.03891 0.04121 0.05026 0.05287 0.05575 Eigenvalues --- 0.06038 0.06442 0.07762 0.08495 0.09408 Eigenvalues --- 0.09893 0.11041 0.12239 0.13754 0.17320 Eigenvalues --- 0.20492 0.21164 0.22858 0.24573 0.26295 Eigenvalues --- 0.27637 0.28895 0.30274 0.31654 0.32318 Eigenvalues --- 0.33996 0.34615 0.35154 0.35370 0.35866 Eigenvalues --- 0.36958 0.42354 0.57666 0.63923 0.67448 Eigenvalues --- 0.77538 0.92238 1.214501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 R9 D103 D98 1 0.43973 0.43775 0.17823 -0.16437 0.16407 D101 D109 D102 D95 D9 1 0.16406 0.15782 -0.15056 0.14904 -0.14736 RFO step: Lambda0=4.760200138D-07 Lambda=-7.86236126D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.01935281 RMS(Int)= 0.00038275 Iteration 2 RMS(Cart)= 0.00031861 RMS(Int)= 0.00016399 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00016399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63999 -0.00003 0.00000 -0.00172 -0.00161 2.63838 R2 2.63904 -0.00094 0.00000 -0.00144 -0.00141 2.63763 R3 2.07670 0.00003 0.00000 0.00125 0.00125 2.07796 R4 2.63141 0.00080 0.00000 0.00109 0.00117 2.63258 R5 2.07823 -0.00001 0.00000 -0.00079 -0.00079 2.07744 R6 2.81698 -0.00089 0.00000 -0.00585 -0.00572 2.81127 R7 2.08167 0.00017 0.00000 0.00076 0.00076 2.08243 R8 4.14378 0.00007 0.00000 0.00949 0.00927 4.15305 R9 4.58309 -0.00014 0.00000 0.01841 0.01866 4.60175 R10 2.87185 0.00187 0.00000 0.00894 0.00895 2.88080 R11 2.12411 0.00002 0.00000 0.00074 0.00074 2.12486 R12 2.12836 -0.00003 0.00000 0.00003 0.00003 2.12839 R13 2.81472 0.00026 0.00000 0.00096 0.00092 2.81565 R14 2.12690 0.00022 0.00000 0.00063 0.00063 2.12753 R15 2.12686 -0.00032 0.00000 -0.00237 -0.00213 2.12473 R16 2.08365 0.00033 0.00000 0.00069 0.00069 2.08434 R17 4.05334 -0.00003 0.00000 -0.01283 -0.01299 4.04035 R18 4.60267 -0.00053 0.00000 -0.02605 -0.02595 4.57671 R19 5.41876 0.00005 0.00000 0.03847 0.03796 5.45672 R20 5.05866 0.00018 0.00000 0.11148 0.11136 5.17002 R21 4.50888 0.00005 0.00000 0.03718 0.03726 4.54614 R22 5.10893 0.00012 0.00000 -0.00959 -0.00950 5.09943 R23 2.66671 -0.00045 0.00000 -0.00166 -0.00163 2.66508 R24 2.81544 -0.00008 0.00000 0.00263 0.00274 2.81818 R25 2.06814 -0.00043 0.00000 -0.00154 -0.00144 2.06671 R26 2.80826 -0.00011 0.00000 -0.00267 -0.00268 2.80558 R27 2.06426 -0.00027 0.00000 -0.00151 -0.00151 2.06275 R28 2.66956 -0.00092 0.00000 -0.00401 -0.00418 2.66538 R29 2.30644 -0.00012 0.00000 0.00003 0.00003 2.30648 R30 2.66160 -0.00036 0.00000 -0.00160 -0.00145 2.66015 R31 2.30527 0.00124 0.00000 0.00715 0.00744 2.31271 A1 2.05467 0.00112 0.00000 0.01034 0.01025 2.06491 A2 2.10516 -0.00057 0.00000 -0.00615 -0.00614 2.09902 A3 2.10964 -0.00057 0.00000 -0.00494 -0.00488 2.10475 A4 2.06434 -0.00067 0.00000 -0.00526 -0.00530 2.05904 A5 2.09631 0.00068 0.00000 0.00768 0.00770 2.10401 A6 2.11034 -0.00002 0.00000 -0.00218 -0.00217 2.10817 A7 2.08907 0.00014 0.00000 0.00390 0.00385 2.09292 A8 2.11099 -0.00020 0.00000 -0.00442 -0.00441 2.10658 A9 1.60838 -0.00008 0.00000 -0.00586 -0.00584 1.60254 A10 1.44170 0.00007 0.00000 -0.01469 -0.01455 1.42715 A11 2.02104 -0.00002 0.00000 0.00385 0.00386 2.02490 A12 1.73787 0.00013 0.00000 -0.00139 -0.00149 1.73638 A13 2.19746 0.00004 0.00000 -0.00172 -0.00198 2.19548 A14 1.69860 0.00017 0.00000 -0.00181 -0.00179 1.69680 A15 1.41347 0.00001 0.00000 0.00630 0.00633 1.41979 A16 1.98069 -0.00015 0.00000 0.00251 0.00228 1.98296 A17 1.91879 0.00021 0.00000 0.00363 0.00366 1.92244 A18 1.87281 -0.00002 0.00000 0.00050 0.00061 1.87341 A19 1.92398 -0.00019 0.00000 -0.00462 -0.00453 1.91945 A20 1.90387 0.00032 0.00000 0.00135 0.00139 1.90526 A21 1.85900 -0.00015 0.00000 -0.00362 -0.00366 1.85533 A22 1.97986 -0.00009 0.00000 -0.00088 -0.00112 1.97874 A23 1.90880 0.00008 0.00000 -0.00273 -0.00279 1.90601 A24 1.90160 0.00038 0.00000 0.00512 0.00545 1.90705 A25 1.87315 0.00000 0.00000 0.00227 0.00248 1.87563 A26 1.93788 -0.00030 0.00000 -0.00065 -0.00092 1.93695 A27 1.85835 -0.00009 0.00000 -0.00347 -0.00342 1.85493 A28 2.09724 -0.00055 0.00000 -0.01309 -0.01306 2.08418 A29 2.10204 0.00008 0.00000 -0.00835 -0.00834 2.09370 A30 1.62265 -0.00006 0.00000 0.00532 0.00523 1.62788 A31 1.44894 0.00011 0.00000 0.01885 0.01898 1.46792 A32 2.01005 0.00045 0.00000 0.01634 0.01626 2.02631 A33 1.75068 0.00000 0.00000 0.00415 0.00408 1.75476 A34 2.20907 -0.00003 0.00000 0.00448 0.00423 2.21330 A35 1.70167 0.00010 0.00000 0.00223 0.00227 1.70394 A36 1.42012 0.00002 0.00000 -0.01492 -0.01479 1.40533 A37 1.33201 0.00007 0.00000 -0.01747 -0.01741 1.31460 A38 1.99767 -0.00015 0.00000 -0.04536 -0.04516 1.95251 A39 1.87775 0.00005 0.00000 -0.02158 -0.02202 1.85573 A40 2.18296 0.00054 0.00000 -0.00099 -0.00186 2.18110 A41 0.87749 -0.00014 0.00000 -0.01265 -0.01249 0.86500 A42 0.92879 0.00036 0.00000 -0.00152 -0.00145 0.92734 A43 0.85797 -0.00004 0.00000 -0.00741 -0.00750 0.85047 A44 0.84826 -0.00011 0.00000 -0.00649 -0.00652 0.84174 A45 1.87284 0.00010 0.00000 0.00802 0.00792 1.88076 A46 1.73344 -0.00015 0.00000 0.00673 0.00653 1.73997 A47 1.70097 0.00002 0.00000 0.02851 0.02840 1.72937 A48 2.27440 -0.00017 0.00000 -0.02832 -0.02844 2.24596 A49 1.86543 0.00002 0.00000 -0.00075 -0.00084 1.86459 A50 2.19585 0.00005 0.00000 0.00326 0.00343 2.19927 A51 2.08940 0.00004 0.00000 -0.00600 -0.00603 2.08337 A52 1.87491 0.00026 0.00000 -0.00445 -0.00471 1.87020 A53 1.73294 0.00010 0.00000 -0.01006 -0.01026 1.72268 A54 1.86888 -0.00014 0.00000 0.00006 0.00020 1.86907 A55 2.20082 0.00007 0.00000 0.00184 0.00179 2.20261 A56 2.11059 -0.00008 0.00000 0.00180 0.00174 2.11233 A57 1.90326 0.00013 0.00000 0.00126 0.00111 1.90438 A58 2.35575 0.00011 0.00000 0.00060 0.00067 2.35642 A59 2.02416 -0.00024 0.00000 -0.00185 -0.00178 2.02238 A60 1.75210 0.00012 0.00000 0.02382 0.02336 1.77546 A61 1.88253 0.00013 0.00000 0.00054 0.00069 1.88322 A62 1.90427 -0.00013 0.00000 -0.00124 -0.00137 1.90290 A63 2.34426 0.00075 0.00000 -0.00066 -0.00075 2.34352 A64 2.03463 -0.00061 0.00000 0.00185 0.00205 2.03668 D1 -0.00571 -0.00026 0.00000 0.00052 0.00057 -0.00513 D2 2.97027 -0.00038 0.00000 0.00188 0.00188 2.97215 D3 -2.97159 -0.00010 0.00000 0.00579 0.00591 -2.96568 D4 0.00439 -0.00022 0.00000 0.00714 0.00721 0.01161 D5 0.59693 0.00020 0.00000 0.01069 0.01060 0.60754 D6 -2.96740 0.00025 0.00000 0.00064 0.00084 -2.96657 D7 -1.21352 0.00035 0.00000 0.00514 0.00526 -1.20826 D8 -1.64656 0.00033 0.00000 -0.00282 -0.00255 -1.64911 D9 -2.72085 0.00004 0.00000 0.00529 0.00512 -2.71572 D10 -0.00200 0.00009 0.00000 -0.00475 -0.00464 -0.00664 D11 1.75188 0.00019 0.00000 -0.00026 -0.00021 1.75167 D12 1.31885 0.00017 0.00000 -0.00822 -0.00803 1.31082 D13 -0.59870 -0.00024 0.00000 0.00512 0.00518 -0.59352 D14 2.92966 0.00001 0.00000 -0.00569 -0.00568 2.92398 D15 1.18675 -0.00011 0.00000 0.00067 0.00059 1.18735 D16 1.62404 -0.00011 0.00000 -0.00494 -0.00510 1.61895 D17 2.70989 -0.00019 0.00000 0.00278 0.00290 2.71279 D18 -0.04493 0.00006 0.00000 -0.00803 -0.00796 -0.05289 D19 -1.78784 -0.00006 0.00000 -0.00167 -0.00169 -1.78953 D20 -1.35055 -0.00006 0.00000 -0.00728 -0.00738 -1.35793 D21 0.58899 0.00027 0.00000 -0.02595 -0.02599 0.56300 D22 2.75271 0.00007 0.00000 -0.02740 -0.02746 2.72525 D23 -1.51552 -0.00002 0.00000 -0.02953 -0.02957 -1.54509 D24 -2.92012 0.00000 0.00000 -0.01746 -0.01741 -2.93753 D25 -0.75640 -0.00021 0.00000 -0.01891 -0.01888 -0.77528 D26 1.25855 -0.00029 0.00000 -0.02104 -0.02099 1.23756 D27 -1.12230 0.00025 0.00000 -0.01919 -0.01917 -1.14147 D28 1.04142 0.00004 0.00000 -0.02064 -0.02064 1.02077 D29 3.05637 -0.00004 0.00000 -0.02277 -0.02275 3.03362 D30 -1.21380 0.00002 0.00000 -0.00680 -0.00684 -1.22064 D31 0.94992 -0.00018 0.00000 -0.00825 -0.00831 0.94161 D32 2.96487 -0.00027 0.00000 -0.01038 -0.01042 2.95445 D33 -1.02486 0.00018 0.00000 -0.02721 -0.02709 -1.05195 D34 -2.96740 0.00021 0.00000 -0.02191 -0.02189 -2.98929 D35 1.08004 0.00032 0.00000 -0.02469 -0.02462 1.05542 D36 -0.86250 0.00035 0.00000 -0.01939 -0.01941 -0.88192 D37 3.13631 0.00037 0.00000 -0.02148 -0.02141 3.11490 D38 1.19377 0.00040 0.00000 -0.01618 -0.01620 1.17756 D39 -0.02370 -0.00008 0.00000 0.03855 0.03859 0.01489 D40 -2.11392 -0.00008 0.00000 0.03815 0.03812 -2.07580 D41 2.14447 -0.00024 0.00000 0.04095 0.04073 2.18520 D42 -2.18459 -0.00009 0.00000 0.03550 0.03561 -2.14898 D43 2.00837 -0.00009 0.00000 0.03510 0.03514 2.04351 D44 -0.01642 -0.00025 0.00000 0.03790 0.03775 0.02132 D45 2.06319 0.00002 0.00000 0.04174 0.04180 2.10499 D46 -0.02704 0.00001 0.00000 0.04134 0.04134 0.01430 D47 -2.05183 -0.00015 0.00000 0.04414 0.04394 -2.00789 D48 -0.55610 0.00008 0.00000 -0.02978 -0.02962 -0.58573 D49 2.98701 0.00010 0.00000 -0.01495 -0.01485 2.97216 D50 1.18208 -0.00014 0.00000 -0.02457 -0.02464 1.15744 D51 1.27365 -0.00027 0.00000 -0.01040 -0.01028 1.26337 D52 1.55432 0.00013 0.00000 -0.03218 -0.03211 1.52221 D53 -1.18575 0.00015 0.00000 -0.01736 -0.01734 -1.20309 D54 -2.99068 -0.00009 0.00000 -0.02698 -0.02713 -3.01781 D55 -2.89911 -0.00022 0.00000 -0.01280 -0.01277 -2.91188 D56 -2.70445 -0.00013 0.00000 -0.03537 -0.03527 -2.73972 D57 0.83867 -0.00010 0.00000 -0.02054 -0.02050 0.81817 D58 -0.96626 -0.00035 0.00000 -0.03016 -0.03029 -0.99655 D59 -0.87469 -0.00048 0.00000 -0.01598 -0.01592 -0.89062 D60 -1.51992 0.00022 0.00000 0.00912 0.00920 -1.51072 D61 -0.93419 0.00025 0.00000 0.01950 0.01931 -0.91488 D62 -1.51330 0.00033 0.00000 0.03534 0.03517 -1.47813 D63 -1.91242 0.00034 0.00000 0.05316 0.05365 -1.85878 D64 0.67282 0.00017 0.00000 0.01121 0.01105 0.68388 D65 1.25856 0.00020 0.00000 0.02160 0.02116 1.27972 D66 0.67944 0.00027 0.00000 0.03744 0.03702 0.71647 D67 0.28032 0.00029 0.00000 0.05525 0.05550 0.33582 D68 2.70635 -0.00003 0.00000 0.01158 0.01155 2.71791 D69 -2.99110 0.00000 0.00000 0.02197 0.02166 -2.96944 D70 2.71297 0.00008 0.00000 0.03780 0.03752 2.75050 D71 2.31385 0.00009 0.00000 0.05562 0.05600 2.36985 D72 2.53212 -0.00045 0.00000 -0.00332 -0.00330 2.52882 D73 1.05489 -0.00034 0.00000 -0.03305 -0.03305 1.02183 D74 2.99326 -0.00035 0.00000 -0.02883 -0.02895 2.96432 D75 0.41351 0.00013 0.00000 0.00816 0.00817 0.42168 D76 -1.06373 0.00024 0.00000 -0.02157 -0.02158 -1.08531 D77 0.87465 0.00022 0.00000 -0.01735 -0.01747 0.85717 D78 -1.63518 -0.00037 0.00000 -0.01053 -0.01049 -1.64566 D79 -3.11241 -0.00026 0.00000 -0.04026 -0.04024 3.13053 D80 -1.17404 -0.00027 0.00000 -0.03603 -0.03613 -1.21017 D81 -0.56863 -0.00033 0.00000 -0.01505 -0.01520 -0.58383 D82 1.29068 -0.00020 0.00000 -0.02860 -0.02893 1.26175 D83 -1.36661 -0.00005 0.00000 -0.04151 -0.04144 -1.40806 D84 -2.99705 -0.00013 0.00000 0.02544 0.02526 -2.97179 D85 -1.13773 0.00000 0.00000 0.01188 0.01153 -1.12621 D86 2.48816 0.00015 0.00000 -0.00102 -0.00099 2.48717 D87 2.17139 0.00007 0.00000 0.02935 0.02948 2.20087 D88 -2.25248 0.00020 0.00000 0.01580 0.01575 -2.23673 D89 1.37341 0.00035 0.00000 0.00289 0.00324 1.37664 D90 0.36477 -0.00019 0.00000 -0.03721 -0.03717 0.32761 D91 1.13785 -0.00002 0.00000 -0.01582 -0.01606 1.12180 D92 2.39258 0.00062 0.00000 -0.00557 -0.00559 2.38699 D93 -0.01549 -0.00010 0.00000 0.03031 0.03034 0.01484 D94 1.83226 0.00006 0.00000 0.01720 0.01699 1.84925 D95 -1.78401 -0.00028 0.00000 0.02554 0.02548 -1.75853 D96 -0.86844 0.00002 0.00000 0.02939 0.02955 -0.83889 D97 0.97932 0.00018 0.00000 0.01628 0.01620 0.99552 D98 -2.63696 -0.00016 0.00000 0.02462 0.02469 -2.61227 D99 -1.86155 0.00001 0.00000 0.01983 0.02013 -1.84142 D100 -0.01379 0.00018 0.00000 0.00671 0.00678 -0.00701 D101 2.65311 -0.00016 0.00000 0.01506 0.01528 2.66839 D102 1.82001 -0.00021 0.00000 0.02850 0.02869 1.84870 D103 -2.61542 -0.00005 0.00000 0.01538 0.01534 -2.60008 D104 0.05149 -0.00039 0.00000 0.02373 0.02383 0.07532 D105 -1.91853 -0.00018 0.00000 -0.01132 -0.01122 -1.92975 D106 1.23102 -0.00028 0.00000 -0.00421 -0.00425 1.22677 D107 0.02571 -0.00012 0.00000 -0.00020 -0.00030 0.02541 D108 -3.10793 -0.00022 0.00000 0.00690 0.00667 -3.10126 D109 2.66661 0.00009 0.00000 -0.00496 -0.00483 2.66179 D110 -0.46702 -0.00001 0.00000 0.00215 0.00214 -0.46488 D111 1.94498 0.00010 0.00000 -0.01994 -0.02026 1.92472 D112 -1.20117 0.00018 0.00000 -0.01825 -0.01838 -1.21955 D113 -0.00234 -0.00018 0.00000 -0.01114 -0.01118 -0.01352 D114 3.13470 -0.00010 0.00000 -0.00945 -0.00931 3.12539 D115 -2.69886 0.00009 0.00000 -0.01901 -0.01919 -2.71805 D116 0.43818 0.00017 0.00000 -0.01732 -0.01731 0.42086 D117 -1.10719 0.00010 0.00000 0.02740 0.02771 -1.07948 D118 0.01848 0.00011 0.00000 0.01102 0.01100 0.02948 D119 2.03799 0.00003 0.00000 0.02606 0.02623 2.06422 D120 -3.11953 0.00004 0.00000 0.00968 0.00953 -3.11000 D121 -0.02712 0.00001 0.00000 -0.00678 -0.00671 -0.03383 D122 3.10811 0.00009 0.00000 -0.01248 -0.01231 3.09580 Item Value Threshold Converged? Maximum Force 0.001865 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.106830 0.001800 NO RMS Displacement 0.019393 0.001200 NO Predicted change in Energy=-1.964718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035806 0.698452 -0.978510 2 6 0 1.416752 -0.508795 -0.389679 3 6 0 0.412465 -1.352454 0.079768 4 6 0 -0.832536 -0.775669 0.654589 5 6 0 -1.243607 0.546926 0.017622 6 6 0 -0.326187 0.989731 -1.069711 7 1 0 1.776611 1.314892 -1.507986 8 1 0 2.460640 -0.849908 -0.439438 9 1 0 0.638669 -2.393131 0.362910 10 1 0 -1.674351 -1.517127 0.577652 11 1 0 -0.651613 -0.615765 1.754697 12 1 0 -1.247717 1.351706 0.804917 13 1 0 -2.301020 0.465996 -0.355894 14 1 0 -0.666645 1.848694 -1.672076 15 6 0 -0.679960 -0.535772 -2.525383 16 6 0 -0.289340 -1.767787 -1.961028 17 6 0 -1.532065 -2.507340 -1.625064 18 8 0 -2.647756 -1.716076 -1.969350 19 6 0 -2.171094 -0.523170 -2.544988 20 8 0 -3.013528 0.266297 -2.950958 21 8 0 -1.782600 -3.599531 -1.141265 22 1 0 -0.128811 0.027695 -3.283552 23 1 0 0.645970 -2.296954 -2.152564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396168 0.000000 3 C 2.390548 1.393102 0.000000 4 C 2.886303 2.494196 1.487658 0.000000 5 C 2.492180 2.891011 2.520730 1.524455 0.000000 6 C 1.395774 2.397052 2.711593 2.519174 1.489976 7 H 1.099607 2.169318 3.390662 3.981812 3.469722 8 H 2.172135 1.099335 2.171899 3.470938 3.985159 9 H 3.393378 2.173137 1.101974 2.205835 3.508008 10 H 3.830846 3.392253 2.151698 1.124425 2.181625 11 H 3.470587 2.981263 2.116686 1.126296 2.172495 12 H 2.970157 3.462357 3.254923 2.172717 1.125843 13 H 3.402366 3.843590 3.295385 2.172383 1.124360 14 H 2.168509 3.397475 3.805362 3.511149 2.209653 15 C 2.619156 2.993018 2.940608 3.192656 2.820781 16 C 2.967101 2.639119 2.197699 2.849704 3.191171 17 C 4.158016 3.770395 2.832210 2.947006 3.479966 18 O 4.514459 4.524722 3.700819 3.326326 3.322781 19 C 3.772323 4.185474 3.775160 3.477468 2.927850 20 O 4.524866 5.175741 4.852121 4.340781 3.467541 21 O 5.142233 4.511472 3.370250 3.478779 4.338967 22 H 2.668233 3.324317 3.675556 4.080389 3.522800 23 H 3.240808 2.626667 2.435141 3.518579 4.045721 6 7 8 9 10 6 C 0.000000 7 H 2.172458 0.000000 8 H 3.398223 2.509193 0.000000 9 H 3.798303 4.306344 2.518903 0.000000 10 H 3.288722 4.927409 4.310197 2.482652 0.000000 11 H 3.265088 4.502090 3.815124 2.600179 1.801078 12 H 2.120017 3.807551 4.488590 4.216352 2.909273 13 H 2.164209 4.321460 4.940849 4.163299 2.279693 14 H 1.102984 2.506266 4.310657 4.882427 4.171990 15 C 2.138059 3.239567 3.783281 3.678424 3.403042 16 C 2.898226 3.738490 3.274161 2.579331 2.902754 17 C 3.740598 5.056729 4.482687 2.945704 2.419240 18 O 3.677014 5.382811 5.402461 4.086372 2.733920 19 C 2.805173 4.476407 5.098338 4.455041 3.314451 20 O 3.359204 5.111473 6.125370 5.602930 4.174336 21 O 4.815349 6.078982 5.104710 3.095236 2.702369 22 H 2.421893 2.905193 3.945178 4.443660 4.436673 23 H 3.594435 3.839175 2.884748 2.517322 3.666892 11 12 13 14 15 11 H 0.000000 12 H 2.264589 0.000000 13 H 2.888831 1.800391 0.000000 14 H 4.220966 2.592322 2.513040 0.000000 15 C 4.280922 3.869860 2.887570 2.532585 0.000000 16 C 3.907047 4.277870 3.407800 3.647573 1.410298 17 C 3.971906 4.569234 3.323073 4.441419 2.328893 18 O 4.366212 4.366687 2.735856 4.089103 2.361041 19 C 4.561216 3.948373 2.405715 2.941272 1.491316 20 O 5.338526 4.289848 2.698501 3.106023 2.503991 21 O 4.309128 5.346818 4.173017 5.586615 3.538109 22 H 5.106008 4.440781 3.671755 2.490413 1.093655 23 H 4.447113 5.064135 4.421161 4.374955 2.235810 16 17 18 19 20 16 C 0.000000 17 C 1.484647 0.000000 18 O 2.358997 1.410461 0.000000 19 C 2.330467 2.278497 1.407690 0.000000 20 O 3.540997 3.412593 2.242130 1.223833 0.000000 21 O 2.501424 1.220536 2.231955 3.403727 4.442387 22 H 2.235754 3.338579 3.333609 2.240501 2.913613 23 H 1.091563 2.250856 3.349570 3.352037 4.538680 21 22 23 21 O 0.000000 22 H 4.525614 0.000000 23 H 2.935538 2.698781 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 -2.286428 -0.715600 -0.670740 2 6 0 -2.315950 0.680167 -0.654913 3 6 0 -1.395888 1.344117 0.153413 4 6 0 -0.974601 0.742180 1.446980 5 6 0 -0.950859 -0.782019 1.432307 6 6 0 -1.335602 -1.366560 0.116893 7 1 0 -2.876324 -1.274035 -1.411893 8 1 0 -2.935931 1.234166 -1.374110 9 1 0 -1.237924 2.429920 0.051308 10 1 0 0.033149 1.139171 1.748924 11 1 0 -1.701078 1.093076 2.232883 12 1 0 -1.676437 -1.171143 2.200187 13 1 0 0.066469 -1.140278 1.749925 14 1 0 -1.175449 -2.451865 0.002713 15 6 0 0.297979 -0.709453 -1.095923 16 6 0 0.283630 0.700706 -1.109570 17 6 0 1.401767 1.156785 -0.245894 18 8 0 2.061309 0.030531 0.288854 19 6 0 1.437631 -1.121349 -0.226694 20 8 0 1.918799 -2.198878 0.097611 21 8 0 1.851507 2.242972 0.082193 22 1 0 -0.016270 -1.363608 -1.914097 23 1 0 -0.103195 1.333770 -1.910261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2181074 0.8844304 0.6775423 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7744413952 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.501851071202E-01 A.U. after 15 cycles Convg = 0.3725D-08 -V/T = 0.9997 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 0.001560669 0.000085132 -0.000606733 2 6 -0.000097926 0.000485203 0.000300015 3 6 -0.000324993 -0.001018036 -0.001968826 4 6 -0.000638749 0.001001613 0.000237526 5 6 -0.000324150 -0.002111610 0.001348391 6 6 -0.000361848 0.000704982 -0.000245428 7 1 0.000129018 0.000360179 0.000415322 8 1 0.000057569 0.000031326 -0.000246696 9 1 0.000263889 0.000121706 0.000396696 10 1 0.000017737 0.000183934 0.000080677 11 1 -0.000057085 0.000045939 -0.000085914 12 1 0.000197677 0.000004639 -0.000063598 13 1 0.000558841 0.001128098 -0.000850878 14 1 -0.000642202 -0.000272236 0.000334606 15 6 -0.001294669 0.000231162 -0.001559839 16 6 0.000798492 0.000727648 0.002072369 17 6 0.000035050 -0.000908396 0.000309604 18 8 -0.001500287 0.001220450 -0.001095517 19 6 -0.003348654 0.004174556 -0.002809980 20 8 0.004198874 -0.005408959 0.003310196 21 8 0.000046290 -0.000421898 0.000340310 22 1 0.000968773 0.000086370 0.000873422 23 1 -0.000242315 -0.000451802 -0.000485724 ------------------------------------------------------------------- Cartesian Forces: Max 0.005408959 RMS 0.001386812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005799508 RMS 0.000504336 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 32 33 34 35 37 42 43 44 Eigenvalues --- -0.07382 -0.00010 0.00217 0.00466 0.00703 Eigenvalues --- 0.00849 0.00896 0.00988 0.01061 0.01294 Eigenvalues --- 0.01318 0.01561 0.01642 0.01803 0.02102 Eigenvalues --- 0.02253 0.02414 0.02679 0.02786 0.02942 Eigenvalues --- 0.03008 0.03136 0.03340 0.03454 0.03592 Eigenvalues --- 0.03897 0.04114 0.05023 0.05285 0.05578 Eigenvalues --- 0.06028 0.06437 0.07756 0.08462 0.09416 Eigenvalues --- 0.09804 0.11075 0.12263 0.13698 0.17306 Eigenvalues --- 0.20484 0.21054 0.22820 0.24596 0.26285 Eigenvalues --- 0.27631 0.28893 0.30193 0.31597 0.32317 Eigenvalues --- 0.33989 0.34616 0.35154 0.35369 0.35868 Eigenvalues --- 0.36952 0.42337 0.57669 0.63913 0.67438 Eigenvalues --- 0.77497 0.92175 1.214531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R8 R9 D103 D101 1 0.44081 0.43759 0.17669 -0.16527 0.16294 D98 D109 D102 D95 D9 1 0.16279 0.15727 -0.15428 0.14721 -0.14584 RFO step: Lambda0=1.797938161D-06 Lambda=-3.72774583D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.296 Iteration 1 RMS(Cart)= 0.02275918 RMS(Int)= 0.00042036 Iteration 2 RMS(Cart)= 0.00035786 RMS(Int)= 0.00019914 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00019914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63838 -0.00015 0.00000 -0.00074 -0.00070 2.63768 R2 2.63763 0.00102 0.00000 -0.00189 -0.00187 2.63576 R3 2.07796 0.00009 0.00000 0.00047 0.00047 2.07843 R4 2.63258 0.00065 0.00000 0.00098 0.00100 2.63358 R5 2.07744 0.00006 0.00000 -0.00027 -0.00027 2.07717 R6 2.81127 0.00074 0.00000 -0.00105 -0.00082 2.81045 R7 2.08243 0.00004 0.00000 0.00009 0.00009 2.08252 R8 4.15305 -0.00038 0.00000 -0.01604 -0.01631 4.13674 R9 4.60175 -0.00019 0.00000 -0.02456 -0.02420 4.57755 R10 2.88080 -0.00106 0.00000 0.00243 0.00244 2.88324 R11 2.12486 -0.00014 0.00000 -0.00017 -0.00017 2.12468 R12 2.12839 -0.00009 0.00000 -0.00019 -0.00019 2.12820 R13 2.81565 0.00047 0.00000 0.00134 0.00136 2.81700 R14 2.12753 -0.00004 0.00000 -0.00063 -0.00063 2.12691 R15 2.12473 -0.00030 0.00000 0.00001 0.00025 2.12498 R16 2.08434 -0.00020 0.00000 0.00027 0.00027 2.08461 R17 4.04035 0.00016 0.00000 0.02074 0.02032 4.06067 R18 4.57671 0.00004 0.00000 0.01661 0.01684 4.59355 R19 5.45672 -0.00029 0.00000 -0.01433 -0.01500 5.44171 R20 5.17002 0.00000 0.00000 -0.10329 -0.10350 5.06652 R21 4.54614 0.00045 0.00000 -0.01638 -0.01624 4.52990 R22 5.09943 -0.00138 0.00000 0.03093 0.03103 5.13046 R23 2.66508 0.00059 0.00000 -0.00088 -0.00075 2.66433 R24 2.81818 0.00002 0.00000 -0.00321 -0.00307 2.81511 R25 2.06671 0.00001 0.00000 -0.00168 -0.00159 2.06512 R26 2.80558 0.00088 0.00000 0.00173 0.00173 2.80731 R27 2.06275 0.00012 0.00000 0.00009 0.00012 2.06288 R28 2.66538 0.00120 0.00000 -0.00308 -0.00326 2.66213 R29 2.30648 0.00050 0.00000 -0.00002 -0.00002 2.30646 R30 2.66015 0.00002 0.00000 0.00248 0.00280 2.66295 R31 2.31271 -0.00580 0.00000 0.00073 0.00110 2.31381 A1 2.06491 -0.00056 0.00000 0.00401 0.00393 2.06884 A2 2.09902 0.00028 0.00000 -0.00175 -0.00173 2.09729 A3 2.10475 0.00030 0.00000 -0.00177 -0.00174 2.10302 A4 2.05904 0.00027 0.00000 -0.00198 -0.00204 2.05700 A5 2.10401 -0.00028 0.00000 0.00273 0.00275 2.10676 A6 2.10817 0.00002 0.00000 -0.00056 -0.00052 2.10765 A7 2.09292 -0.00011 0.00000 -0.00343 -0.00340 2.08952 A8 2.10658 -0.00003 0.00000 -0.00242 -0.00245 2.10413 A9 1.60254 0.00016 0.00000 0.01100 0.01089 1.61343 A10 1.42715 0.00018 0.00000 0.02412 0.02421 1.45136 A11 2.02490 0.00004 0.00000 0.00150 0.00145 2.02635 A12 1.73638 0.00006 0.00000 -0.00075 -0.00078 1.73560 A13 2.19548 0.00011 0.00000 -0.00086 -0.00127 2.19421 A14 1.69680 0.00006 0.00000 0.00132 0.00142 1.69822 A15 1.41979 -0.00002 0.00000 -0.01357 -0.01341 1.40638 A16 1.98296 -0.00008 0.00000 0.00015 -0.00012 1.98284 A17 1.92244 0.00001 0.00000 0.00073 0.00072 1.92316 A18 1.87341 0.00017 0.00000 -0.00080 -0.00062 1.87279 A19 1.91945 0.00001 0.00000 -0.00157 -0.00152 1.91793 A20 1.90526 -0.00006 0.00000 0.00100 0.00112 1.90637 A21 1.85533 -0.00004 0.00000 0.00056 0.00052 1.85585 A22 1.97874 0.00029 0.00000 0.00050 0.00037 1.97911 A23 1.90601 -0.00002 0.00000 0.00132 0.00140 1.90741 A24 1.90705 0.00000 0.00000 0.00169 0.00173 1.90878 A25 1.87563 -0.00020 0.00000 -0.00282 -0.00276 1.87287 A26 1.93695 -0.00026 0.00000 -0.00555 -0.00571 1.93124 A27 1.85493 0.00018 0.00000 0.00523 0.00533 1.86026 A28 2.08418 0.00007 0.00000 0.00078 0.00083 2.08500 A29 2.09370 0.00009 0.00000 -0.00339 -0.00343 2.09027 A30 1.62788 0.00019 0.00000 -0.00939 -0.00953 1.61835 A31 1.46792 -0.00001 0.00000 -0.02372 -0.02363 1.44429 A32 2.02631 -0.00019 0.00000 0.00742 0.00738 2.03369 A33 1.75476 -0.00007 0.00000 -0.00107 -0.00113 1.75362 A34 2.21330 -0.00004 0.00000 0.00084 0.00031 2.21362 A35 1.70394 -0.00004 0.00000 -0.00122 -0.00114 1.70280 A36 1.40533 0.00016 0.00000 0.01153 0.01163 1.41696 A37 1.31460 0.00029 0.00000 0.01407 0.01413 1.32873 A38 1.95251 0.00050 0.00000 0.03942 0.03955 1.99206 A39 1.85573 0.00034 0.00000 0.01655 0.01606 1.87179 A40 2.18110 -0.00029 0.00000 -0.00254 -0.00339 2.17771 A41 0.86500 0.00014 0.00000 0.00847 0.00853 0.87353 A42 0.92734 -0.00089 0.00000 -0.00055 -0.00045 0.92689 A43 0.85047 -0.00110 0.00000 0.00669 0.00657 0.85704 A44 0.84174 0.00000 0.00000 0.00030 0.00039 0.84213 A45 1.88076 -0.00017 0.00000 -0.00433 -0.00464 1.87612 A46 1.73997 0.00016 0.00000 -0.01559 -0.01584 1.72413 A47 1.72937 -0.00026 0.00000 -0.03164 -0.03173 1.69764 A48 2.24596 0.00013 0.00000 0.02236 0.02206 2.26801 A49 1.86459 0.00007 0.00000 0.00287 0.00283 1.86742 A50 2.19927 -0.00005 0.00000 0.00008 0.00019 2.19946 A51 2.08337 0.00004 0.00000 0.00786 0.00771 2.09108 A52 1.87020 0.00003 0.00000 0.00570 0.00521 1.87541 A53 1.72268 0.00019 0.00000 0.01809 0.01802 1.74070 A54 1.86907 -0.00003 0.00000 -0.00208 -0.00196 1.86712 A55 2.20261 0.00001 0.00000 -0.00162 -0.00162 2.20098 A56 2.11233 -0.00011 0.00000 -0.00411 -0.00430 2.10803 A57 1.90438 -0.00032 0.00000 0.00050 0.00039 1.90476 A58 2.35642 -0.00001 0.00000 -0.00053 -0.00048 2.35595 A59 2.02238 0.00034 0.00000 0.00003 0.00008 2.02247 A60 1.77546 -0.00039 0.00000 -0.02208 -0.02264 1.75282 A61 1.88322 -0.00003 0.00000 0.00088 0.00105 1.88428 A62 1.90290 0.00032 0.00000 -0.00193 -0.00211 1.90079 A63 2.34352 0.00037 0.00000 0.00449 0.00438 2.34789 A64 2.03668 -0.00069 0.00000 -0.00246 -0.00219 2.03449 D1 -0.00513 -0.00002 0.00000 -0.00857 -0.00859 -0.01373 D2 2.97215 0.00003 0.00000 -0.00729 -0.00740 2.96475 D3 -2.96568 -0.00016 0.00000 -0.01136 -0.01128 -2.97696 D4 0.01161 -0.00011 0.00000 -0.01008 -0.01009 0.00152 D5 0.60754 0.00007 0.00000 -0.00201 -0.00201 0.60552 D6 -2.96657 -0.00006 0.00000 0.01227 0.01234 -2.95423 D7 -1.20826 0.00002 0.00000 0.00467 0.00481 -1.20345 D8 -1.64911 0.00010 0.00000 0.01202 0.01230 -1.63681 D9 -2.71572 0.00021 0.00000 0.00080 0.00069 -2.71504 D10 -0.00664 0.00008 0.00000 0.01508 0.01504 0.00840 D11 1.75167 0.00016 0.00000 0.00747 0.00751 1.75917 D12 1.31082 0.00024 0.00000 0.01482 0.01500 1.32582 D13 -0.59352 -0.00009 0.00000 -0.00263 -0.00262 -0.59614 D14 2.92398 0.00022 0.00000 0.01042 0.01032 2.93430 D15 1.18735 0.00006 0.00000 0.00251 0.00239 1.18974 D16 1.61895 0.00012 0.00000 0.01022 0.00995 1.62890 D17 2.71279 -0.00010 0.00000 -0.00423 -0.00413 2.70865 D18 -0.05289 0.00021 0.00000 0.00882 0.00881 -0.04408 D19 -1.78953 0.00004 0.00000 0.00091 0.00088 -1.78865 D20 -1.35793 0.00010 0.00000 0.00861 0.00844 -1.34949 D21 0.56300 0.00018 0.00000 0.02423 0.02427 0.58727 D22 2.72525 0.00013 0.00000 0.02283 0.02273 2.74798 D23 -1.54509 0.00019 0.00000 0.02343 0.02337 -1.52172 D24 -2.93753 -0.00013 0.00000 0.01101 0.01113 -2.92640 D25 -0.77528 -0.00018 0.00000 0.00961 0.00959 -0.76569 D26 1.23756 -0.00012 0.00000 0.01021 0.01023 1.24780 D27 -1.14147 -0.00002 0.00000 0.01255 0.01274 -1.12873 D28 1.02077 -0.00006 0.00000 0.01115 0.01121 1.03199 D29 3.03362 -0.00001 0.00000 0.01175 0.01185 3.04547 D30 -1.22064 -0.00006 0.00000 -0.00691 -0.00681 -1.22745 D31 0.94161 -0.00011 0.00000 -0.00830 -0.00834 0.93326 D32 2.95445 -0.00005 0.00000 -0.00770 -0.00771 2.94675 D33 -1.05195 0.00009 0.00000 0.03862 0.03876 -1.01319 D34 -2.98929 0.00004 0.00000 0.03223 0.03220 -2.95709 D35 1.05542 0.00001 0.00000 0.03736 0.03752 1.09294 D36 -0.88192 -0.00003 0.00000 0.03097 0.03096 -0.85095 D37 3.11490 0.00008 0.00000 0.03909 0.03922 -3.12907 D38 1.17756 0.00004 0.00000 0.03269 0.03265 1.21022 D39 0.01489 -0.00014 0.00000 -0.03215 -0.03222 -0.01733 D40 -2.07580 -0.00006 0.00000 -0.02982 -0.02994 -2.10574 D41 2.18520 -0.00027 0.00000 -0.03775 -0.03809 2.14711 D42 -2.14898 -0.00009 0.00000 -0.03200 -0.03190 -2.18089 D43 2.04351 -0.00002 0.00000 -0.02967 -0.02962 2.01389 D44 0.02132 -0.00023 0.00000 -0.03760 -0.03777 -0.01645 D45 2.10499 -0.00001 0.00000 -0.03237 -0.03231 2.07268 D46 0.01430 0.00006 0.00000 -0.03003 -0.03002 -0.01573 D47 -2.00789 -0.00015 0.00000 -0.03797 -0.03817 -2.04606 D48 -0.58573 -0.00013 0.00000 0.02422 0.02425 -0.56148 D49 2.97216 -0.00007 0.00000 0.01302 0.01290 2.98506 D50 1.15744 0.00007 0.00000 0.01269 0.01253 1.16997 D51 1.26337 -0.00011 0.00000 -0.00957 -0.00960 1.25377 D52 1.52221 -0.00011 0.00000 0.02424 0.02433 1.54654 D53 -1.20309 -0.00005 0.00000 0.01304 0.01298 -1.19011 D54 -3.01781 0.00010 0.00000 0.01271 0.01261 -3.00520 D55 -2.91188 -0.00008 0.00000 -0.00955 -0.00952 -2.92140 D56 -2.73972 -0.00014 0.00000 0.02590 0.02608 -2.71364 D57 0.81817 -0.00008 0.00000 0.01470 0.01473 0.83290 D58 -0.99655 0.00006 0.00000 0.01437 0.01436 -0.98219 D59 -0.89062 -0.00012 0.00000 -0.00789 -0.00777 -0.89839 D60 -1.51072 -0.00019 0.00000 -0.00203 -0.00180 -1.51251 D61 -0.91488 -0.00019 0.00000 -0.01548 -0.01572 -0.93060 D62 -1.47813 -0.00024 0.00000 -0.02931 -0.02924 -1.50737 D63 -1.85878 0.00086 0.00000 -0.04625 -0.04552 -1.90430 D64 0.68388 -0.00001 0.00000 -0.00410 -0.00410 0.67978 D65 1.27972 0.00000 0.00000 -0.01754 -0.01802 1.26169 D66 0.71647 -0.00006 0.00000 -0.03137 -0.03154 0.68492 D67 0.33582 0.00104 0.00000 -0.04831 -0.04782 0.28799 D68 2.71791 -0.00028 0.00000 -0.00732 -0.00729 2.71061 D69 -2.96944 -0.00027 0.00000 -0.02077 -0.02122 -2.99065 D70 2.75050 -0.00033 0.00000 -0.03460 -0.03473 2.71576 D71 2.36985 0.00077 0.00000 -0.05154 -0.05102 2.31883 D72 2.52882 0.00010 0.00000 -0.00389 -0.00381 2.52501 D73 1.02183 0.00030 0.00000 0.03610 0.03608 1.05792 D74 2.96432 0.00039 0.00000 0.03151 0.03139 2.99571 D75 0.42168 -0.00001 0.00000 -0.00216 -0.00212 0.41956 D76 -1.08531 0.00019 0.00000 0.03784 0.03778 -1.04753 D77 0.85717 0.00028 0.00000 0.03325 0.03309 0.89026 D78 -1.64566 0.00022 0.00000 -0.00932 -0.00924 -1.65491 D79 3.13053 0.00043 0.00000 0.03068 0.03066 -3.12200 D80 -1.21017 0.00051 0.00000 0.02609 0.02596 -1.18421 D81 -0.58383 -0.00014 0.00000 0.00517 0.00510 -0.57873 D82 1.26175 -0.00014 0.00000 0.02726 0.02700 1.28876 D83 -1.40806 0.00026 0.00000 0.04977 0.04995 -1.35811 D84 -2.97179 -0.00044 0.00000 -0.03506 -0.03529 -3.00709 D85 -1.12621 -0.00044 0.00000 -0.01297 -0.01339 -1.13960 D86 2.48717 -0.00004 0.00000 0.00954 0.00955 2.49672 D87 2.20087 0.00061 0.00000 -0.04109 -0.04100 2.15987 D88 -2.23673 0.00062 0.00000 -0.01900 -0.01910 -2.25583 D89 1.37664 0.00101 0.00000 0.00352 0.00385 1.38049 D90 0.32761 0.00035 0.00000 0.04197 0.04214 0.36974 D91 1.12180 0.00031 0.00000 0.01820 0.01785 1.13964 D92 2.38699 -0.00041 0.00000 0.00774 0.00770 2.39469 D93 0.01484 -0.00006 0.00000 -0.04437 -0.04445 -0.02961 D94 1.84925 0.00015 0.00000 -0.02265 -0.02290 1.82636 D95 -1.75853 -0.00016 0.00000 -0.04094 -0.04103 -1.79956 D96 -0.83889 0.00000 0.00000 -0.03595 -0.03585 -0.87475 D97 0.99552 0.00021 0.00000 -0.01423 -0.01430 0.98122 D98 -2.61227 -0.00010 0.00000 -0.03252 -0.03243 -2.64470 D99 -1.84142 -0.00020 0.00000 -0.02624 -0.02593 -1.86735 D100 -0.00701 0.00002 0.00000 -0.00451 -0.00437 -0.01138 D101 2.66839 -0.00030 0.00000 -0.02281 -0.02250 2.64589 D102 1.84870 -0.00032 0.00000 -0.04878 -0.04865 1.80005 D103 -2.60008 -0.00010 0.00000 -0.02705 -0.02710 -2.62718 D104 0.07532 -0.00041 0.00000 -0.04535 -0.04523 0.03009 D105 -1.92975 0.00009 0.00000 0.00921 0.00944 -1.92031 D106 1.22677 0.00013 0.00000 0.00009 0.00013 1.22690 D107 0.02541 -0.00001 0.00000 -0.00079 -0.00098 0.02443 D108 -3.10126 0.00002 0.00000 -0.00991 -0.01029 -3.11154 D109 2.66179 0.00006 0.00000 0.01719 0.01738 2.67917 D110 -0.46488 0.00010 0.00000 0.00807 0.00807 -0.45681 D111 1.92472 0.00009 0.00000 0.02097 0.02046 1.94518 D112 -1.21955 0.00005 0.00000 0.01879 0.01852 -1.20103 D113 -0.01352 0.00000 0.00000 0.00836 0.00830 -0.00522 D114 3.12539 -0.00005 0.00000 0.00618 0.00636 3.13175 D115 -2.71805 0.00025 0.00000 0.02474 0.02445 -2.69360 D116 0.42086 0.00021 0.00000 0.02257 0.02251 0.44337 D117 -1.07948 -0.00009 0.00000 -0.03178 -0.03152 -1.11100 D118 0.02948 -0.00001 0.00000 -0.00882 -0.00889 0.02059 D119 2.06422 -0.00005 0.00000 -0.03007 -0.03000 2.03423 D120 -3.11000 0.00002 0.00000 -0.00711 -0.00737 -3.11737 D121 -0.03383 0.00001 0.00000 0.00602 0.00618 -0.02765 D122 3.09580 -0.00001 0.00000 0.01340 0.01367 3.10946 Item Value Threshold Converged? Maximum Force 0.005800 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.103365 0.001800 NO RMS Displacement 0.022724 0.001200 NO Predicted change in Energy=-1.187959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023367 0.709205 -0.976047 2 6 0 1.421441 -0.498403 -0.400308 3 6 0 0.427575 -1.353061 0.072969 4 6 0 -0.812343 -0.785033 0.666082 5 6 0 -1.253827 0.525069 0.020618 6 6 0 -0.340412 0.988603 -1.062422 7 1 0 1.756592 1.340188 -1.499430 8 1 0 2.467182 -0.831487 -0.461141 9 1 0 0.668575 -2.390795 0.354885 10 1 0 -1.646719 -1.536908 0.614847 11 1 0 -0.610556 -0.609933 1.760131 12 1 0 -1.282948 1.333654 0.802995 13 1 0 -2.303892 0.414835 -0.366286 14 1 0 -0.686958 1.844067 -1.666553 15 6 0 -0.666119 -0.545465 -2.531418 16 6 0 -0.301724 -1.775839 -1.947280 17 6 0 -1.562143 -2.488605 -1.615299 18 8 0 -2.658359 -1.687803 -1.991553 19 6 0 -2.154725 -0.507516 -2.573820 20 8 0 -2.981608 0.292632 -2.992420 21 8 0 -1.837299 -3.567396 -1.115117 22 1 0 -0.087162 0.010253 -3.273190 23 1 0 0.620143 -2.329348 -2.135536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395799 0.000000 3 C 2.389214 1.393629 0.000000 4 C 2.880828 2.491814 1.487224 0.000000 5 C 2.492561 2.895123 2.521354 1.525746 0.000000 6 C 1.394783 2.398690 2.713358 2.521157 1.490694 7 H 1.099858 2.168135 3.390032 3.975605 3.469523 8 H 2.173353 1.099190 2.171937 3.468151 3.989768 9 H 3.392235 2.172158 1.102021 2.206452 3.508508 10 H 3.834753 3.394502 2.151773 1.124333 2.181564 11 H 3.449130 2.967988 2.115767 1.126197 2.174381 12 H 2.978929 3.481105 3.267608 2.174638 1.125510 13 H 3.395455 3.835788 3.283186 2.174899 1.124492 14 H 2.165623 3.396453 3.806541 3.516971 2.215321 15 C 2.616818 2.983580 2.937892 3.209794 2.829192 16 C 2.979027 2.644667 2.189070 2.841142 3.173846 17 C 4.161669 3.786671 2.845819 2.944326 3.442893 18 O 4.509103 4.537786 3.727907 3.359434 3.304292 19 C 3.759462 4.184877 3.793246 3.517950 2.934102 20 O 4.503234 5.170263 4.871082 4.387677 3.481041 21 O 5.147044 4.533106 3.382969 3.459010 4.287027 22 H 2.645501 3.284519 3.649707 4.083655 3.532041 23 H 3.277164 2.646782 2.422337 3.505138 4.038373 6 7 8 9 10 6 C 0.000000 7 H 2.170718 0.000000 8 H 3.399538 2.509812 0.000000 9 H 3.800940 4.306100 2.516411 0.000000 10 H 3.301194 4.932583 4.310400 2.481389 0.000000 11 H 3.255012 4.475612 3.802053 2.604297 1.801275 12 H 2.118305 3.813136 4.511025 4.228565 2.899630 13 H 2.160802 4.315996 4.932085 4.150567 2.281184 14 H 1.103126 2.500552 4.308156 4.884439 4.190099 15 C 2.148813 3.238860 3.766355 3.676601 3.441442 16 C 2.902863 3.761231 3.281349 2.572861 2.903549 17 C 3.726832 5.068242 4.507059 2.977800 2.426197 18 O 3.660507 5.376124 5.417251 4.131399 2.799912 19 C 2.795429 4.457210 5.092189 4.482753 3.388999 20 O 3.344425 5.077099 6.112310 5.632856 4.259286 21 O 4.795892 6.094926 5.142124 3.134437 2.674318 22 H 2.430803 2.883467 3.891121 4.415778 4.465732 23 H 3.617048 3.893795 2.908391 2.491650 3.651196 11 12 13 14 15 11 H 0.000000 12 H 2.268424 0.000000 13 H 2.905028 1.803822 0.000000 14 H 4.215462 2.591215 2.519499 0.000000 15 C 4.292392 3.876838 2.879630 2.541316 0.000000 16 C 3.898668 4.265649 3.362628 3.651155 1.409901 17 C 3.978499 4.531640 3.246565 4.420478 2.327644 18 O 4.407996 4.339408 2.681086 4.057851 2.359113 19 C 4.601964 3.943701 2.397120 2.916747 1.489693 20 O 5.387323 4.286531 2.714923 3.070878 2.505278 21 O 4.303317 5.292140 4.078801 5.559793 3.536897 22 H 5.098323 4.449335 3.677998 2.510759 1.092813 23 H 4.432520 5.066982 4.383008 4.398392 2.234598 16 17 18 19 20 16 C 0.000000 17 C 1.485564 0.000000 18 O 2.358694 1.408737 0.000000 19 C 2.331267 2.279173 1.409170 0.000000 20 O 3.542974 3.412714 2.242398 1.224417 0.000000 21 O 2.502031 1.220526 2.230504 3.404621 4.442243 22 H 2.234771 3.341925 3.337221 2.243216 2.921710 23 H 1.091628 2.249084 3.343783 3.348291 4.536699 21 22 23 21 O 0.000000 22 H 4.529882 0.000000 23 H 2.934798 2.695972 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 -2.270374 -0.777266 -0.639806 2 6 0 -2.331496 0.616572 -0.681468 3 6 0 -1.428551 1.331732 0.103030 4 6 0 -1.005539 0.788426 1.421254 5 6 0 -0.921894 -0.734627 1.456058 6 6 0 -1.303968 -1.378014 0.166779 7 1 0 -2.853530 -1.377627 -1.353377 8 1 0 -2.960797 1.128928 -1.422880 9 1 0 -1.301981 2.417453 -0.037110 10 1 0 -0.018541 1.232760 1.725438 11 1 0 -1.757826 1.136064 2.183838 12 1 0 -1.620581 -1.127345 2.246235 13 1 0 0.114993 -1.044222 1.761833 14 1 0 -1.117475 -2.462023 0.082924 15 6 0 0.306237 -0.715750 -1.092603 16 6 0 0.276700 0.693704 -1.112316 17 6 0 1.390433 1.163054 -0.248483 18 8 0 2.066159 0.046223 0.281256 19 6 0 1.451059 -1.115212 -0.227155 20 8 0 1.940866 -2.186001 0.108551 21 8 0 1.826010 2.254670 0.080656 22 1 0 -0.022067 -1.376754 -1.898537 23 1 0 -0.102109 1.317912 -1.923809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2185904 0.8839606 0.6770146 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7390653928 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.502156848790E-01 A.U. after 15 cycles Convg = 0.3785D-08 -V/T = 0.9997 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 0.002577221 0.000866458 -0.001056165 2 6 -0.000807878 -0.000187631 0.000727953 3 6 0.000312434 -0.000918316 -0.001465760 4 6 -0.001604886 0.001773535 -0.000148100 5 6 0.000546906 -0.002120562 0.000317766 6 6 0.000047196 0.000098241 0.000240091 7 1 0.000119782 0.000238322 0.000188909 8 1 0.000113856 0.000230933 -0.000279317 9 1 0.000015671 0.000063584 0.000321213 10 1 0.000031598 0.000156028 0.000066036 11 1 -0.000139862 0.000194738 -0.000080909 12 1 -0.000153538 -0.000190726 0.000130011 13 1 0.000425844 0.001156257 -0.000099764 14 1 -0.001149518 -0.000457405 0.000806140 15 6 -0.001166377 0.000508850 -0.001107091 16 6 0.001006295 0.000489537 0.001115972 17 6 0.000466903 -0.001313790 0.000355726 18 8 -0.002219906 0.002331930 -0.001461981 19 6 -0.004640022 0.004376439 -0.002555583 20 8 0.005270850 -0.006424925 0.003510102 21 8 0.000122121 -0.000678396 0.000433465 22 1 0.000744645 0.000209045 0.000404531 23 1 0.000080664 -0.000402150 -0.000363245 ------------------------------------------------------------------- Cartesian Forces: Max 0.006424925 RMS 0.001606151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006938991 RMS 0.000627430 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 26 27 28 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Eigenvalues --- -0.07390 -0.00387 0.00150 0.00461 0.00600 Eigenvalues --- 0.00794 0.00889 0.00976 0.01024 0.01313 Eigenvalues --- 0.01339 0.01540 0.01646 0.01806 0.02054 Eigenvalues --- 0.02326 0.02420 0.02748 0.02808 0.02996 Eigenvalues --- 0.03093 0.03247 0.03342 0.03472 0.03666 Eigenvalues --- 0.03898 0.04179 0.05095 0.05283 0.05565 Eigenvalues --- 0.06036 0.06419 0.07768 0.08521 0.09570 Eigenvalues --- 0.09963 0.11237 0.12529 0.13762 0.17312 Eigenvalues --- 0.20567 0.21195 0.22933 0.24742 0.26439 Eigenvalues --- 0.27802 0.28966 0.30300 0.31657 0.32318 Eigenvalues --- 0.33998 0.34637 0.35157 0.35403 0.35867 Eigenvalues --- 0.36988 0.42348 0.57668 0.64025 0.67459 Eigenvalues --- 0.77537 0.92906 1.214721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 D103 D101 1 0.43945 0.43871 0.17372 -0.16701 0.16587 D98 D109 D102 D115 D95 1 0.16480 0.15793 -0.15605 -0.14826 0.14763 RFO step: Lambda0=1.857090274D-07 Lambda=-4.02480383D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.01500522 RMS(Int)= 0.00023012 Iteration 2 RMS(Cart)= 0.00018726 RMS(Int)= 0.00013368 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63768 0.00015 0.00000 0.00065 0.00059 2.63827 R2 2.63576 0.00150 0.00000 0.00242 0.00237 2.63813 R3 2.07843 0.00013 0.00000 -0.00078 -0.00078 2.07765 R4 2.63358 0.00040 0.00000 0.00111 0.00110 2.63467 R5 2.07717 0.00005 0.00000 0.00025 0.00025 2.07742 R6 2.81045 0.00115 0.00000 0.00361 0.00361 2.81406 R7 2.08252 0.00003 0.00000 0.00030 0.00030 2.08282 R8 4.13674 -0.00033 0.00000 -0.04127 -0.04148 4.09526 R9 4.57755 0.00003 0.00000 0.00912 0.00912 4.58667 R10 2.88324 -0.00191 0.00000 -0.00678 -0.00665 2.87659 R11 2.12468 -0.00013 0.00000 -0.00048 -0.00048 2.12420 R12 2.12820 -0.00007 0.00000 0.00048 0.00048 2.12868 R13 2.81700 0.00028 0.00000 -0.00407 -0.00416 2.81284 R14 2.12691 -0.00004 0.00000 0.00167 0.00167 2.12858 R15 2.12498 -0.00048 0.00000 0.00033 0.00043 2.12541 R16 2.08461 -0.00044 0.00000 -0.00230 -0.00230 2.08231 R17 4.06067 0.00024 0.00000 0.03194 0.03191 4.09258 R18 4.59355 0.00019 0.00000 0.00486 0.00494 4.59849 R19 5.44171 -0.00035 0.00000 0.07392 0.07388 5.51560 R20 5.06652 0.00001 0.00000 0.03907 0.03928 5.10580 R21 4.52990 0.00053 0.00000 0.07397 0.07406 4.60396 R22 5.13046 -0.00162 0.00000 0.08021 0.08037 5.21083 R23 2.66433 0.00068 0.00000 0.00123 0.00124 2.66557 R24 2.81511 0.00035 0.00000 -0.00224 -0.00234 2.81277 R25 2.06512 0.00020 0.00000 -0.00001 0.00011 2.06523 R26 2.80731 0.00108 0.00000 0.00446 0.00443 2.81173 R27 2.06288 0.00025 0.00000 0.00247 0.00262 2.06550 R28 2.66213 0.00198 0.00000 0.00817 0.00806 2.67019 R29 2.30646 0.00075 0.00000 0.00008 0.00008 2.30654 R30 2.66295 -0.00044 0.00000 -0.00635 -0.00654 2.65641 R31 2.31381 -0.00694 0.00000 -0.00677 -0.00715 2.30666 A1 2.06884 -0.00113 0.00000 -0.00950 -0.00953 2.05931 A2 2.09729 0.00057 0.00000 0.00482 0.00483 2.10212 A3 2.10302 0.00058 0.00000 0.00462 0.00464 2.10766 A4 2.05700 0.00053 0.00000 0.00568 0.00567 2.06267 A5 2.10676 -0.00059 0.00000 -0.00647 -0.00648 2.10028 A6 2.10765 0.00008 0.00000 0.00109 0.00109 2.10874 A7 2.08952 -0.00015 0.00000 -0.00065 -0.00065 2.08887 A8 2.10413 0.00001 0.00000 -0.00324 -0.00330 2.10083 A9 1.61343 0.00019 0.00000 0.01619 0.01627 1.62970 A10 1.45136 0.00013 0.00000 0.02540 0.02544 1.47680 A11 2.02635 0.00007 0.00000 0.00002 0.00005 2.02640 A12 1.73560 0.00001 0.00000 -0.00007 -0.00017 1.73543 A13 2.19421 0.00008 0.00000 -0.00291 -0.00330 2.19091 A14 1.69822 -0.00002 0.00000 -0.00631 -0.00636 1.69186 A15 1.40638 -0.00003 0.00000 -0.01523 -0.01509 1.39129 A16 1.98284 -0.00006 0.00000 -0.00445 -0.00452 1.97832 A17 1.92316 0.00002 0.00000 0.00641 0.00638 1.92954 A18 1.87279 0.00021 0.00000 0.00129 0.00135 1.87414 A19 1.91793 0.00004 0.00000 0.00211 0.00217 1.92009 A20 1.90637 -0.00019 0.00000 -0.00155 -0.00157 1.90481 A21 1.85585 -0.00002 0.00000 -0.00393 -0.00395 1.85190 A22 1.97911 0.00044 0.00000 0.00476 0.00460 1.98371 A23 1.90741 -0.00007 0.00000 -0.00620 -0.00630 1.90110 A24 1.90878 -0.00024 0.00000 0.00185 0.00215 1.91093 A25 1.87287 -0.00012 0.00000 0.00678 0.00700 1.87987 A26 1.93124 -0.00009 0.00000 0.00138 0.00117 1.93241 A27 1.86026 0.00005 0.00000 -0.00960 -0.00970 1.85056 A28 2.08500 0.00030 0.00000 -0.00030 -0.00021 2.08479 A29 2.09027 0.00022 0.00000 0.01126 0.01122 2.10149 A30 1.61835 0.00026 0.00000 -0.00926 -0.00923 1.60912 A31 1.44429 0.00002 0.00000 -0.01726 -0.01727 1.42702 A32 2.03369 -0.00056 0.00000 -0.00790 -0.00794 2.02575 A33 1.75362 -0.00011 0.00000 0.00229 0.00214 1.75576 A34 2.21362 -0.00007 0.00000 0.00383 0.00352 2.21713 A35 1.70280 -0.00003 0.00000 0.00026 0.00034 1.70314 A36 1.41696 0.00023 0.00000 0.01167 0.01193 1.42889 A37 1.32873 0.00026 0.00000 -0.01849 -0.01865 1.31008 A38 1.99206 0.00065 0.00000 -0.02489 -0.02506 1.96700 A39 1.87179 0.00039 0.00000 -0.02734 -0.02740 1.84439 A40 2.17771 -0.00045 0.00000 -0.02941 -0.02955 2.14816 A41 0.87353 0.00021 0.00000 -0.01023 -0.01016 0.86337 A42 0.92689 -0.00110 0.00000 -0.01729 -0.01709 0.90979 A43 0.85704 -0.00132 0.00000 -0.01332 -0.01338 0.84367 A44 0.84213 -0.00001 0.00000 -0.01347 -0.01343 0.82870 A45 1.87612 -0.00017 0.00000 0.00345 0.00331 1.87943 A46 1.72413 0.00023 0.00000 -0.01200 -0.01193 1.71220 A47 1.69764 -0.00021 0.00000 -0.00208 -0.00210 1.69553 A48 2.26801 0.00006 0.00000 -0.01386 -0.01404 2.25398 A49 1.86742 0.00000 0.00000 0.00048 0.00038 1.86780 A50 2.19946 -0.00001 0.00000 0.00299 0.00284 2.20230 A51 2.09108 0.00002 0.00000 0.00819 0.00822 2.09930 A52 1.87541 -0.00009 0.00000 -0.00487 -0.00503 1.87038 A53 1.74070 0.00010 0.00000 0.00569 0.00568 1.74638 A54 1.86712 -0.00004 0.00000 -0.00282 -0.00282 1.86430 A55 2.20098 0.00005 0.00000 -0.00154 -0.00169 2.19929 A56 2.10803 -0.00008 0.00000 -0.00892 -0.00915 2.09888 A57 1.90476 -0.00038 0.00000 0.00051 0.00050 1.90526 A58 2.35595 -0.00015 0.00000 -0.00295 -0.00295 2.35299 A59 2.02247 0.00054 0.00000 0.00247 0.00246 2.02493 A60 1.75282 -0.00053 0.00000 0.00169 0.00164 1.75446 A61 1.88428 -0.00016 0.00000 -0.00372 -0.00375 1.88053 A62 1.90079 0.00058 0.00000 0.00535 0.00547 1.90626 A63 2.34789 -0.00005 0.00000 -0.00496 -0.00489 2.34300 A64 2.03449 -0.00053 0.00000 -0.00043 -0.00064 2.03385 D1 -0.01373 0.00011 0.00000 0.01047 0.01050 -0.00322 D2 2.96475 0.00019 0.00000 0.01265 0.01263 2.97738 D3 -2.97696 -0.00008 0.00000 0.01037 0.01042 -2.96654 D4 0.00152 0.00000 0.00000 0.01254 0.01255 0.01406 D5 0.60552 -0.00001 0.00000 0.00262 0.00254 0.60806 D6 -2.95423 -0.00025 0.00000 0.00896 0.00900 -2.94523 D7 -1.20345 -0.00009 0.00000 0.00551 0.00555 -1.19790 D8 -1.63681 -0.00002 0.00000 0.00888 0.00902 -1.62779 D9 -2.71504 0.00018 0.00000 0.00274 0.00264 -2.71240 D10 0.00840 -0.00006 0.00000 0.00908 0.00909 0.01749 D11 1.75917 0.00010 0.00000 0.00563 0.00565 1.76482 D12 1.32582 0.00016 0.00000 0.00900 0.00912 1.33493 D13 -0.59614 0.00001 0.00000 -0.00596 -0.00592 -0.60207 D14 2.93430 0.00020 0.00000 0.00542 0.00536 2.93967 D15 1.18974 0.00011 0.00000 0.00346 0.00346 1.19320 D16 1.62890 0.00015 0.00000 0.00634 0.00620 1.63510 D17 2.70865 -0.00001 0.00000 -0.00740 -0.00732 2.70133 D18 -0.04408 0.00018 0.00000 0.00399 0.00396 -0.04012 D19 -1.78865 0.00009 0.00000 0.00202 0.00206 -1.78659 D20 -1.34949 0.00013 0.00000 0.00491 0.00480 -1.34469 D21 0.58727 0.00006 0.00000 -0.01283 -0.01288 0.57438 D22 2.74798 0.00008 0.00000 -0.00837 -0.00844 2.73954 D23 -1.52172 0.00018 0.00000 -0.00899 -0.00904 -1.53076 D24 -2.92640 -0.00013 0.00000 -0.02442 -0.02442 -2.95083 D25 -0.76569 -0.00011 0.00000 -0.01997 -0.01998 -0.78567 D26 1.24780 -0.00001 0.00000 -0.02059 -0.02058 1.22721 D27 -1.12873 -0.00013 0.00000 -0.03171 -0.03181 -1.16054 D28 1.03199 -0.00011 0.00000 -0.02726 -0.02736 1.00462 D29 3.04547 -0.00001 0.00000 -0.02787 -0.02797 3.01750 D30 -1.22745 -0.00006 0.00000 -0.04689 -0.04680 -1.27426 D31 0.93326 -0.00004 0.00000 -0.04244 -0.04236 0.89091 D32 2.94675 0.00006 0.00000 -0.04306 -0.04296 2.90378 D33 -1.01319 -0.00012 0.00000 0.01877 0.01862 -0.99457 D34 -2.95709 -0.00009 0.00000 0.02104 0.02097 -2.93612 D35 1.09294 -0.00023 0.00000 0.02164 0.02157 1.11451 D36 -0.85095 -0.00020 0.00000 0.02391 0.02391 -0.82704 D37 -3.12907 -0.00016 0.00000 0.02002 0.01996 -3.10911 D38 1.21022 -0.00013 0.00000 0.02229 0.02230 1.23252 D39 -0.01733 -0.00005 0.00000 0.02272 0.02271 0.00538 D40 -2.10574 -0.00014 0.00000 0.01535 0.01525 -2.09048 D41 2.14711 -0.00003 0.00000 0.02934 0.02921 2.17632 D42 -2.18089 -0.00006 0.00000 0.01593 0.01597 -2.16492 D43 2.01389 -0.00015 0.00000 0.00855 0.00852 2.02241 D44 -0.01645 -0.00005 0.00000 0.02255 0.02247 0.00602 D45 2.07268 0.00005 0.00000 0.02037 0.02040 2.09308 D46 -0.01573 -0.00004 0.00000 0.01299 0.01295 -0.00278 D47 -2.04606 0.00007 0.00000 0.02698 0.02690 -2.01916 D48 -0.56148 -0.00025 0.00000 -0.02229 -0.02228 -0.58375 D49 2.98506 -0.00019 0.00000 -0.03285 -0.03287 2.95219 D50 1.16997 0.00008 0.00000 -0.03194 -0.03196 1.13802 D51 1.25377 0.00000 0.00000 -0.04493 -0.04507 1.20871 D52 1.54654 -0.00014 0.00000 -0.02243 -0.02246 1.52408 D53 -1.19011 -0.00008 0.00000 -0.03299 -0.03305 -1.22316 D54 -3.00520 0.00018 0.00000 -0.03208 -0.03214 -3.03733 D55 -2.92140 0.00011 0.00000 -0.04507 -0.04525 -2.96665 D56 -2.71364 -0.00019 0.00000 -0.02928 -0.02942 -2.74306 D57 0.83290 -0.00013 0.00000 -0.03984 -0.04002 0.79289 D58 -0.98219 0.00014 0.00000 -0.03893 -0.03910 -1.02129 D59 -0.89839 0.00006 0.00000 -0.05192 -0.05221 -0.95060 D60 -1.51251 -0.00034 0.00000 0.01135 0.01130 -1.50121 D61 -0.93060 -0.00043 0.00000 0.00137 0.00162 -0.92898 D62 -1.50737 -0.00037 0.00000 0.01515 0.01509 -1.49227 D63 -1.90430 0.00086 0.00000 0.03298 0.03241 -1.87188 D64 0.67978 -0.00001 0.00000 0.01973 0.01958 0.69936 D65 1.26169 -0.00010 0.00000 0.00975 0.00990 1.27159 D66 0.68492 -0.00004 0.00000 0.02353 0.02337 0.70829 D67 0.28799 0.00119 0.00000 0.04137 0.04069 0.32868 D68 2.71061 -0.00016 0.00000 0.02305 0.02298 2.73360 D69 -2.99065 -0.00025 0.00000 0.01308 0.01330 -2.97736 D70 2.71576 -0.00019 0.00000 0.02685 0.02677 2.74253 D71 2.31883 0.00104 0.00000 0.04469 0.04409 2.36292 D72 2.52501 0.00026 0.00000 0.00855 0.00850 2.53351 D73 1.05792 0.00041 0.00000 0.02020 0.02022 1.07814 D74 2.99571 0.00046 0.00000 0.01695 0.01684 3.01255 D75 0.41956 -0.00009 0.00000 0.01073 0.01061 0.43016 D76 -1.04753 0.00005 0.00000 0.02238 0.02233 -1.02521 D77 0.89026 0.00010 0.00000 0.01913 0.01895 0.90921 D78 -1.65491 0.00052 0.00000 0.01835 0.01829 -1.63662 D79 -3.12200 0.00067 0.00000 0.03001 0.03001 -3.09198 D80 -1.18421 0.00072 0.00000 0.02676 0.02664 -1.15757 D81 -0.57873 -0.00005 0.00000 -0.01738 -0.01741 -0.59614 D82 1.28876 -0.00008 0.00000 -0.00899 -0.00901 1.27974 D83 -1.35811 0.00026 0.00000 0.01373 0.01345 -1.34466 D84 -3.00709 -0.00057 0.00000 -0.01344 -0.01343 -3.02052 D85 -1.13960 -0.00061 0.00000 -0.00504 -0.00504 -1.14463 D86 2.49672 -0.00027 0.00000 0.01767 0.01743 2.51415 D87 2.15987 0.00071 0.00000 -0.00930 -0.00909 2.15077 D88 -2.25583 0.00068 0.00000 -0.00090 -0.00070 -2.25652 D89 1.38049 0.00102 0.00000 0.02181 0.02177 1.40226 D90 0.36974 0.00048 0.00000 0.01306 0.01286 0.38260 D91 1.13964 0.00024 0.00000 0.00223 0.00225 1.14189 D92 2.39469 -0.00071 0.00000 -0.00838 -0.00814 2.38656 D93 -0.02961 0.00010 0.00000 -0.01784 -0.01778 -0.04739 D94 1.82636 0.00016 0.00000 -0.01460 -0.01462 1.81174 D95 -1.79956 -0.00001 0.00000 -0.04508 -0.04506 -1.84462 D96 -0.87475 0.00015 0.00000 -0.00262 -0.00256 -0.87731 D97 0.98122 0.00021 0.00000 0.00062 0.00060 0.98181 D98 -2.64470 0.00004 0.00000 -0.02986 -0.02985 -2.67455 D99 -1.86735 -0.00010 0.00000 -0.00595 -0.00587 -1.87322 D100 -0.01138 -0.00004 0.00000 -0.00271 -0.00271 -0.01409 D101 2.64589 -0.00021 0.00000 -0.03319 -0.03315 2.61273 D102 1.80005 -0.00013 0.00000 -0.03078 -0.03084 1.76921 D103 -2.62718 -0.00008 0.00000 -0.02755 -0.02768 -2.65486 D104 0.03009 -0.00025 0.00000 -0.05802 -0.05812 -0.02803 D105 -1.92031 0.00016 0.00000 0.00666 0.00681 -1.91350 D106 1.22690 0.00030 0.00000 0.01551 0.01558 1.24248 D107 0.02443 0.00007 0.00000 0.00588 0.00589 0.03033 D108 -3.11154 0.00021 0.00000 0.01472 0.01466 -3.09688 D109 2.67917 0.00009 0.00000 0.02720 0.02735 2.70652 D110 -0.45681 0.00024 0.00000 0.03604 0.03612 -0.42069 D111 1.94518 -0.00005 0.00000 -0.00506 -0.00524 1.93995 D112 -1.20103 -0.00004 0.00000 0.00206 0.00195 -1.19908 D113 -0.00522 0.00002 0.00000 -0.00115 -0.00113 -0.00635 D114 3.13175 0.00003 0.00000 0.00597 0.00606 3.13781 D115 -2.69360 0.00014 0.00000 0.02502 0.02485 -2.66875 D116 0.44337 0.00015 0.00000 0.03214 0.03204 0.47541 D117 -1.11100 -0.00005 0.00000 -0.01184 -0.01181 -1.12281 D118 0.02059 0.00002 0.00000 0.00477 0.00473 0.02532 D119 2.03423 -0.00006 0.00000 -0.01743 -0.01747 2.01675 D120 -3.11737 0.00001 0.00000 -0.00082 -0.00093 -3.11830 D121 -0.02765 -0.00005 0.00000 -0.00652 -0.00650 -0.03416 D122 3.10946 -0.00017 0.00000 -0.01358 -0.01354 3.09592 Item Value Threshold Converged? Maximum Force 0.006939 0.000450 NO RMS Force 0.000627 0.000300 NO Maximum Displacement 0.066552 0.001800 NO RMS Displacement 0.015012 0.001200 NO Predicted change in Energy=-4.744058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021509 0.725198 -0.980011 2 6 0 1.418070 -0.484912 -0.407737 3 6 0 0.427741 -1.349898 0.055800 4 6 0 -0.817306 -0.792825 0.653335 5 6 0 -1.247891 0.527089 0.029161 6 6 0 -0.345759 0.996179 -1.057910 7 1 0 1.751159 1.359317 -1.503733 8 1 0 2.467169 -0.808481 -0.464331 9 1 0 0.679392 -2.385466 0.337000 10 1 0 -1.654580 -1.540074 0.588957 11 1 0 -0.622384 -0.635763 1.751618 12 1 0 -1.263484 1.321077 0.827975 13 1 0 -2.305954 0.439138 -0.342006 14 1 0 -0.713184 1.842230 -1.660736 15 6 0 -0.655007 -0.560370 -2.531602 16 6 0 -0.300721 -1.789578 -1.937294 17 6 0 -1.571222 -2.487431 -1.601595 18 8 0 -2.661943 -1.675444 -1.985758 19 6 0 -2.141920 -0.511969 -2.578988 20 8 0 -2.954492 0.286255 -3.017743 21 8 0 -1.855193 -3.557835 -1.088389 22 1 0 -0.061961 -0.000963 -3.259427 23 1 0 0.606041 -2.364566 -2.141877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396110 0.000000 3 C 2.394053 1.394210 0.000000 4 C 2.890234 2.493509 1.489134 0.000000 5 C 2.491556 2.884852 2.516254 1.522226 0.000000 6 C 1.396038 2.393209 2.709747 2.520169 1.488492 7 H 1.099445 2.171021 3.394617 3.985181 3.469389 8 H 2.169800 1.099322 2.173232 3.469466 3.978562 9 H 3.395260 2.170803 1.102180 2.208319 3.506017 10 H 3.841168 3.398227 2.157889 1.124079 2.179893 11 H 3.466468 2.974731 2.118620 1.126450 2.170333 12 H 2.974068 3.461114 3.254321 2.167523 1.126394 13 H 3.400131 3.837518 3.291199 2.173594 1.124721 14 H 2.172627 3.395268 3.799723 3.508459 2.207093 15 C 2.621226 2.968863 2.913820 3.197531 2.844571 16 C 2.998130 2.644985 2.167117 2.823426 3.182927 17 C 4.174878 3.790943 2.834923 2.919724 3.442563 18 O 4.510258 4.533655 3.717538 3.338640 3.303119 19 C 3.754277 4.169963 3.774571 3.504482 2.946416 20 O 4.489277 5.150352 4.854190 4.382784 3.500587 21 O 5.160575 4.540969 3.375787 3.428716 4.278357 22 H 2.626206 3.249129 3.612501 4.062918 3.535545 23 H 3.327039 2.683232 2.427164 3.508489 4.063513 6 7 8 9 10 6 C 0.000000 7 H 2.174326 0.000000 8 H 3.394363 2.508461 0.000000 9 H 3.798977 4.308176 2.514987 0.000000 10 H 3.295112 4.938104 4.316649 2.495113 0.000000 11 H 3.260859 4.495704 3.805995 2.599466 1.798608 12 H 2.122343 3.811351 4.485850 4.213583 2.897632 13 H 2.159902 4.319317 4.935000 4.165540 2.282162 14 H 1.101909 2.516116 4.309560 4.878896 4.169812 15 C 2.165698 3.245203 3.752753 3.652461 3.420067 16 C 2.921607 3.783348 3.285330 2.547178 2.877000 17 C 3.732679 5.083823 4.518943 2.972172 2.388085 18 O 3.655568 5.377508 5.419793 4.130842 2.768079 19 C 2.795422 4.451286 5.079705 4.469091 3.366062 20 O 3.339225 5.058343 6.092025 5.621165 4.246591 21 O 4.797746 6.112010 5.160544 3.135331 2.631557 22 H 2.433416 2.867094 3.855017 4.378327 4.440198 23 H 3.657255 3.947888 2.949468 2.480050 3.639732 11 12 13 14 15 11 H 0.000000 12 H 2.256845 0.000000 13 H 2.893628 1.798170 0.000000 14 H 4.218158 2.601560 2.498926 0.000000 15 C 4.284008 3.898313 2.918728 2.556224 0.000000 16 C 3.878509 4.271979 3.396039 3.665603 1.410558 17 C 3.946265 4.527940 3.269740 4.414260 2.327644 18 O 4.382776 4.341880 2.701871 4.034518 2.359900 19 C 4.591129 3.967254 2.436309 2.902883 1.488455 20 O 5.388474 4.326652 2.757453 3.047292 2.498147 21 O 4.257225 5.275069 4.090974 5.549097 3.536680 22 H 5.082088 4.460752 3.706823 2.525325 1.092871 23 H 4.433632 5.089117 4.424930 4.434973 2.235453 16 17 18 19 20 16 C 0.000000 17 C 1.487906 0.000000 18 O 2.364476 1.413003 0.000000 19 C 2.331109 2.276717 1.405709 0.000000 20 O 3.538213 3.407675 2.235809 1.220632 0.000000 21 O 2.502750 1.220568 2.235959 3.403145 4.439357 22 H 2.237004 3.347954 3.344551 2.247299 2.916785 23 H 1.093015 2.246658 3.343498 3.342823 4.524531 21 22 23 21 O 0.000000 22 H 4.536565 0.000000 23 H 2.931109 2.698474 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 -2.283024 -0.772486 -0.626108 2 6 0 -2.323343 0.621707 -0.687133 3 6 0 -1.404389 1.341031 0.075701 4 6 0 -0.979783 0.819070 1.404154 5 6 0 -0.937316 -0.701157 1.469562 6 6 0 -1.320657 -1.364857 0.193568 7 1 0 -2.872783 -1.378135 -1.329068 8 1 0 -2.956005 1.126879 -1.430806 9 1 0 -1.273544 2.423647 -0.084373 10 1 0 0.019288 1.244678 1.694449 11 1 0 -1.715681 1.201095 2.166650 12 1 0 -1.651444 -1.052621 2.266592 13 1 0 0.084980 -1.034105 1.799794 14 1 0 -1.127982 -2.448171 0.134330 15 6 0 0.295505 -0.716313 -1.093934 16 6 0 0.285510 0.694025 -1.116785 17 6 0 1.405295 1.146572 -0.247794 18 8 0 2.062626 0.016327 0.287968 19 6 0 1.432875 -1.129887 -0.227422 20 8 0 1.909434 -2.205984 0.096381 21 8 0 1.851420 2.232979 0.084590 22 1 0 -0.060749 -1.376994 -1.888258 23 1 0 -0.057956 1.320909 -1.943665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195282 0.8856550 0.6784418 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9193074241 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.502427930343E-01 A.U. after 15 cycles Convg = 0.3676D-08 -V/T = 0.9997 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 -0.000170736 -0.000769878 -0.000309313 2 6 0.001192872 0.001330749 0.000024562 3 6 -0.001093392 -0.001884745 -0.001177928 4 6 0.000540929 0.000357705 0.000813276 5 6 -0.002206087 -0.000755106 0.001297117 6 6 0.001118578 -0.000385323 -0.000627829 7 1 0.000037649 0.000191120 0.000295539 8 1 0.000045736 -0.000266615 -0.000176056 9 1 -0.000026305 0.000104237 0.000707934 10 1 0.000276744 -0.000077397 0.000095056 11 1 0.000137424 0.000004735 -0.000100298 12 1 0.000483391 0.000414787 -0.000550993 13 1 0.000522237 0.000536792 -0.001024285 14 1 -0.000294147 0.000167637 -0.000041131 15 6 -0.000716772 0.001410529 0.000261492 16 6 0.000379415 0.000375663 0.000628952 17 6 -0.001181148 -0.000408239 0.000224308 18 8 0.001016022 -0.002780821 0.000831588 19 6 0.001245805 0.001899983 -0.001793295 20 8 -0.001134269 0.000220166 0.000590555 21 8 -0.000243723 0.000305916 -0.000455052 22 1 0.000083509 -0.000431036 0.000112205 23 1 -0.000013732 0.000439141 0.000373597 ------------------------------------------------------------------- Cartesian Forces: Max 0.002780821 RMS 0.000839444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001631809 RMS 0.000265336 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 27 28 29 30 31 32 33 34 35 37 38 39 40 42 43 44 45 46 Eigenvalues --- -0.07413 0.00068 0.00245 0.00411 0.00592 Eigenvalues --- 0.00811 0.00888 0.00978 0.01045 0.01323 Eigenvalues --- 0.01329 0.01498 0.01717 0.01831 0.02103 Eigenvalues --- 0.02329 0.02419 0.02758 0.02810 0.02990 Eigenvalues --- 0.03102 0.03239 0.03344 0.03474 0.03676 Eigenvalues --- 0.03900 0.04166 0.05090 0.05293 0.05524 Eigenvalues --- 0.06026 0.06375 0.07744 0.08491 0.09554 Eigenvalues --- 0.10010 0.11259 0.12559 0.13768 0.17297 Eigenvalues --- 0.20620 0.21125 0.22942 0.24788 0.26480 Eigenvalues --- 0.27842 0.28998 0.30229 0.31592 0.32317 Eigenvalues --- 0.33991 0.34638 0.35155 0.35403 0.35865 Eigenvalues --- 0.36981 0.42312 0.57661 0.64000 0.67441 Eigenvalues --- 0.77500 0.93229 1.214801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 D101 D98 1 0.44744 0.43187 0.17370 0.17181 0.16996 D103 D95 D115 D109 D102 1 -0.16276 0.15499 -0.15343 0.15162 -0.15096 RFO step: Lambda0=8.970884806D-06 Lambda=-2.47678414D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01192767 RMS(Int)= 0.00012789 Iteration 2 RMS(Cart)= 0.00010225 RMS(Int)= 0.00007317 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63827 -0.00022 0.00000 0.00108 0.00100 2.63927 R2 2.63813 0.00021 0.00000 -0.00138 -0.00143 2.63670 R3 2.07765 -0.00001 0.00000 0.00010 0.00010 2.07775 R4 2.63467 0.00116 0.00000 0.00057 0.00055 2.63522 R5 2.07742 0.00013 0.00000 0.00032 0.00032 2.07774 R6 2.81406 0.00008 0.00000 -0.00035 -0.00023 2.81382 R7 2.08282 0.00008 0.00000 0.00021 0.00021 2.08303 R8 4.09526 -0.00014 0.00000 0.01224 0.01217 4.10743 R9 4.58667 -0.00040 0.00000 -0.01304 -0.01296 4.57371 R10 2.87659 0.00052 0.00000 0.00008 0.00014 2.87673 R11 2.12420 -0.00016 0.00000 -0.00036 -0.00036 2.12384 R12 2.12868 -0.00007 0.00000 -0.00014 -0.00014 2.12854 R13 2.81284 0.00066 0.00000 0.00226 0.00227 2.81511 R14 2.12858 -0.00011 0.00000 -0.00019 -0.00019 2.12839 R15 2.12541 0.00000 0.00000 -0.00210 -0.00202 2.12339 R16 2.08231 0.00025 0.00000 0.00046 0.00046 2.08277 R17 4.09258 -0.00045 0.00000 -0.00405 -0.00412 4.08846 R18 4.59849 -0.00024 0.00000 -0.01400 -0.01395 4.58454 R19 5.51560 -0.00008 0.00000 -0.03439 -0.03461 5.48098 R20 5.10580 0.00052 0.00000 0.04460 0.04452 5.15032 R21 4.60396 -0.00003 0.00000 -0.00980 -0.00991 4.59405 R22 5.21083 -0.00002 0.00000 -0.01781 -0.01769 5.19314 R23 2.66557 0.00066 0.00000 -0.00092 -0.00086 2.66471 R24 2.81277 -0.00009 0.00000 0.00065 0.00070 2.81348 R25 2.06523 -0.00015 0.00000 -0.00062 -0.00060 2.06463 R26 2.81173 0.00053 0.00000 0.00021 0.00023 2.81197 R27 2.06550 -0.00006 0.00000 -0.00138 -0.00132 2.06418 R28 2.67019 -0.00118 0.00000 -0.00786 -0.00789 2.66230 R29 2.30654 -0.00040 0.00000 -0.00009 -0.00009 2.30645 R30 2.65641 0.00163 0.00000 0.00794 0.00815 2.66456 R31 2.30666 0.00053 0.00000 0.00279 0.00285 2.30951 A1 2.05931 0.00030 0.00000 0.00202 0.00199 2.06130 A2 2.10212 -0.00012 0.00000 -0.00097 -0.00096 2.10116 A3 2.10766 -0.00015 0.00000 -0.00064 -0.00063 2.10703 A4 2.06267 -0.00024 0.00000 -0.00127 -0.00127 2.06139 A5 2.10028 0.00025 0.00000 0.00160 0.00159 2.10187 A6 2.10874 -0.00003 0.00000 -0.00090 -0.00090 2.10784 A7 2.08887 -0.00001 0.00000 -0.00171 -0.00167 2.08720 A8 2.10083 0.00009 0.00000 0.00379 0.00377 2.10459 A9 1.62970 -0.00008 0.00000 -0.00730 -0.00729 1.62240 A10 1.47680 -0.00008 0.00000 -0.01672 -0.01670 1.46010 A11 2.02640 -0.00017 0.00000 -0.00344 -0.00345 2.02295 A12 1.73543 0.00003 0.00000 -0.00056 -0.00059 1.73485 A13 2.19091 0.00006 0.00000 0.00346 0.00323 2.19414 A14 1.69186 0.00028 0.00000 0.01179 0.01178 1.70364 A15 1.39129 0.00028 0.00000 0.01981 0.01989 1.41118 A16 1.97832 0.00006 0.00000 0.00533 0.00525 1.98357 A17 1.92954 -0.00021 0.00000 -0.00496 -0.00497 1.92457 A18 1.87414 -0.00003 0.00000 -0.00345 -0.00340 1.87074 A19 1.92009 0.00005 0.00000 0.00185 0.00186 1.92195 A20 1.90481 0.00010 0.00000 -0.00146 -0.00139 1.90341 A21 1.85190 0.00003 0.00000 0.00240 0.00238 1.85428 A22 1.98371 -0.00016 0.00000 -0.00469 -0.00474 1.97897 A23 1.90110 0.00005 0.00000 -0.00131 -0.00131 1.89979 A24 1.91093 0.00030 0.00000 0.01048 0.01045 1.92138 A25 1.87987 -0.00021 0.00000 -0.00459 -0.00460 1.87527 A26 1.93241 -0.00014 0.00000 -0.00238 -0.00238 1.93004 A27 1.85056 0.00017 0.00000 0.00270 0.00272 1.85329 A28 2.08479 0.00003 0.00000 0.00512 0.00518 2.08997 A29 2.10149 0.00007 0.00000 0.00380 0.00378 2.10527 A30 1.60912 0.00006 0.00000 0.00654 0.00655 1.61566 A31 1.42702 0.00001 0.00000 0.01143 0.01147 1.43849 A32 2.02575 -0.00009 0.00000 -0.00835 -0.00838 2.01737 A33 1.75576 0.00001 0.00000 -0.00642 -0.00647 1.74929 A34 2.21713 0.00001 0.00000 -0.00642 -0.00659 2.21054 A35 1.70314 -0.00007 0.00000 -0.00123 -0.00126 1.70189 A36 1.42889 0.00001 0.00000 -0.00544 -0.00549 1.42341 A37 1.31008 0.00007 0.00000 0.00787 0.00788 1.31796 A38 1.96700 -0.00019 0.00000 -0.00375 -0.00387 1.96313 A39 1.84439 0.00006 0.00000 0.01184 0.01175 1.85615 A40 2.14816 0.00045 0.00000 0.02238 0.02229 2.17045 A41 0.86337 0.00002 0.00000 0.00017 0.00011 0.86348 A42 0.90979 0.00029 0.00000 0.00702 0.00707 0.91686 A43 0.84367 0.00025 0.00000 -0.00064 -0.00066 0.84301 A44 0.82870 0.00011 0.00000 0.00506 0.00512 0.83381 A45 1.87943 -0.00012 0.00000 -0.00608 -0.00619 1.87324 A46 1.71220 0.00006 0.00000 0.01931 0.01926 1.73147 A47 1.69553 -0.00010 0.00000 0.01030 0.01030 1.70584 A48 2.25398 0.00024 0.00000 -0.01024 -0.01031 2.24367 A49 1.86780 0.00015 0.00000 0.00088 0.00086 1.86866 A50 2.20230 -0.00013 0.00000 -0.00041 -0.00037 2.20193 A51 2.09930 -0.00005 0.00000 -0.00344 -0.00343 2.09587 A52 1.87038 0.00013 0.00000 0.00706 0.00694 1.87732 A53 1.74638 0.00014 0.00000 0.00047 0.00043 1.74681 A54 1.86430 0.00000 0.00000 0.00144 0.00146 1.86576 A55 2.19929 -0.00002 0.00000 -0.00156 -0.00150 2.19779 A56 2.09888 -0.00004 0.00000 0.00348 0.00340 2.10228 A57 1.90526 -0.00004 0.00000 -0.00080 -0.00078 1.90448 A58 2.35299 0.00042 0.00000 0.00110 0.00109 2.35408 A59 2.02493 -0.00038 0.00000 -0.00029 -0.00030 2.02462 A60 1.75446 0.00026 0.00000 0.00254 0.00245 1.75691 A61 1.88053 0.00052 0.00000 0.00344 0.00342 1.88395 A62 1.90626 -0.00063 0.00000 -0.00495 -0.00496 1.90130 A63 2.34300 0.00099 0.00000 0.00694 0.00686 2.34986 A64 2.03385 -0.00036 0.00000 -0.00200 -0.00191 2.03194 D1 -0.00322 -0.00002 0.00000 0.00301 0.00299 -0.00023 D2 2.97738 -0.00011 0.00000 -0.00107 -0.00111 2.97627 D3 -2.96654 -0.00014 0.00000 0.00048 0.00048 -2.96605 D4 0.01406 -0.00023 0.00000 -0.00360 -0.00361 0.01045 D5 0.60806 -0.00002 0.00000 -0.00777 -0.00776 0.60030 D6 -2.94523 -0.00005 0.00000 -0.00813 -0.00810 -2.95333 D7 -1.19790 -0.00008 0.00000 -0.00507 -0.00504 -1.20294 D8 -1.62779 -0.00005 0.00000 -0.00844 -0.00840 -1.63619 D9 -2.71240 0.00010 0.00000 -0.00526 -0.00528 -2.71768 D10 0.01749 0.00007 0.00000 -0.00562 -0.00562 0.01187 D11 1.76482 0.00004 0.00000 -0.00256 -0.00256 1.76226 D12 1.33493 0.00007 0.00000 -0.00593 -0.00592 1.32902 D13 -0.60207 -0.00010 0.00000 0.00076 0.00075 -0.60131 D14 2.93967 0.00018 0.00000 0.00541 0.00540 2.94507 D15 1.19320 -0.00011 0.00000 -0.00458 -0.00458 1.18862 D16 1.63510 -0.00008 0.00000 -0.00654 -0.00664 1.62846 D17 2.70133 -0.00004 0.00000 0.00462 0.00463 2.70596 D18 -0.04012 0.00024 0.00000 0.00927 0.00927 -0.03085 D19 -1.78659 -0.00005 0.00000 -0.00073 -0.00071 -1.78730 D20 -1.34469 -0.00001 0.00000 -0.00268 -0.00277 -1.34745 D21 0.57438 0.00018 0.00000 0.00433 0.00438 0.57876 D22 2.73954 0.00013 0.00000 0.00690 0.00688 2.74642 D23 -1.53076 0.00003 0.00000 0.00522 0.00522 -1.52554 D24 -2.95083 -0.00003 0.00000 0.00147 0.00153 -2.94929 D25 -0.78567 -0.00008 0.00000 0.00404 0.00403 -0.78163 D26 1.22721 -0.00018 0.00000 0.00236 0.00237 1.22959 D27 -1.16054 0.00026 0.00000 0.01374 0.01377 -1.14677 D28 1.00462 0.00021 0.00000 0.01631 0.01627 1.02089 D29 3.01750 0.00011 0.00000 0.01463 0.01461 3.03211 D30 -1.27426 0.00025 0.00000 0.02761 0.02772 -1.24654 D31 0.89091 0.00020 0.00000 0.03017 0.03022 0.92113 D32 2.90378 0.00011 0.00000 0.02849 0.02856 2.93235 D33 -0.99457 0.00006 0.00000 -0.01795 -0.01800 -1.01257 D34 -2.93612 -0.00004 0.00000 -0.02189 -0.02194 -2.95806 D35 1.11451 0.00004 0.00000 -0.02147 -0.02146 1.09305 D36 -0.82704 -0.00006 0.00000 -0.02541 -0.02540 -0.85244 D37 -3.10911 -0.00006 0.00000 -0.02219 -0.02217 -3.13129 D38 1.23252 -0.00016 0.00000 -0.02613 -0.02612 1.20640 D39 0.00538 -0.00023 0.00000 -0.01046 -0.01049 -0.00510 D40 -2.09048 0.00011 0.00000 -0.00066 -0.00069 -2.09118 D41 2.17632 -0.00030 0.00000 -0.00890 -0.00900 2.16732 D42 -2.16492 -0.00004 0.00000 -0.00929 -0.00927 -2.17418 D43 2.02241 0.00029 0.00000 0.00051 0.00053 2.02293 D44 0.00602 -0.00011 0.00000 -0.00773 -0.00778 -0.00176 D45 2.09308 -0.00016 0.00000 -0.01240 -0.01238 2.08071 D46 -0.00278 0.00017 0.00000 -0.00259 -0.00259 -0.00536 D47 -2.01916 -0.00023 0.00000 -0.01084 -0.01089 -2.03005 D48 -0.58375 0.00016 0.00000 0.01256 0.01254 -0.57121 D49 2.95219 0.00015 0.00000 0.01027 0.01026 2.96245 D50 1.13802 0.00025 0.00000 0.01785 0.01780 1.15581 D51 1.20871 0.00021 0.00000 0.02904 0.02898 1.23768 D52 1.52408 -0.00002 0.00000 0.00472 0.00474 1.52883 D53 -1.22316 -0.00003 0.00000 0.00244 0.00246 -1.22070 D54 -3.03733 0.00007 0.00000 0.01001 0.01000 -3.02733 D55 -2.96665 0.00003 0.00000 0.02121 0.02118 -2.94547 D56 -2.74306 -0.00001 0.00000 0.00405 0.00412 -2.73894 D57 0.79289 -0.00002 0.00000 0.00177 0.00184 0.79472 D58 -1.02129 0.00008 0.00000 0.00934 0.00937 -1.01191 D59 -0.95060 0.00004 0.00000 0.02054 0.02055 -0.93004 D60 -1.50121 -0.00005 0.00000 -0.00103 -0.00096 -1.50217 D61 -0.92898 0.00029 0.00000 0.01286 0.01269 -0.91629 D62 -1.49227 -0.00009 0.00000 0.01091 0.01103 -1.48125 D63 -1.87188 0.00006 0.00000 0.01453 0.01486 -1.85702 D64 0.69936 -0.00014 0.00000 -0.00116 -0.00117 0.69818 D65 1.27159 0.00020 0.00000 0.01274 0.01248 1.28407 D66 0.70829 -0.00018 0.00000 0.01078 0.01082 0.71911 D67 0.32868 -0.00002 0.00000 0.01440 0.01465 0.34333 D68 2.73360 -0.00036 0.00000 -0.00627 -0.00629 2.72731 D69 -2.97736 -0.00002 0.00000 0.00762 0.00736 -2.96999 D70 2.74253 -0.00040 0.00000 0.00567 0.00570 2.74823 D71 2.36292 -0.00025 0.00000 0.00929 0.00953 2.37246 D72 2.53351 0.00000 0.00000 0.00391 0.00393 2.53744 D73 1.07814 -0.00001 0.00000 -0.01874 -0.01864 1.05950 D74 3.01255 0.00014 0.00000 -0.01181 -0.01183 3.00072 D75 0.43016 -0.00004 0.00000 -0.00194 -0.00193 0.42823 D76 -1.02521 -0.00005 0.00000 -0.02459 -0.02451 -1.04972 D77 0.90921 0.00010 0.00000 -0.01766 -0.01770 0.89151 D78 -1.63662 0.00008 0.00000 0.00879 0.00879 -1.62782 D79 -3.09198 0.00006 0.00000 -0.01386 -0.01378 -3.10577 D80 -1.15757 0.00021 0.00000 -0.00693 -0.00697 -1.16454 D81 -0.59614 -0.00008 0.00000 0.00226 0.00227 -0.59388 D82 1.27974 -0.00016 0.00000 -0.01634 -0.01630 1.26344 D83 -1.34466 -0.00010 0.00000 -0.01744 -0.01735 -1.36200 D84 -3.02052 0.00043 0.00000 0.02231 0.02220 -2.99832 D85 -1.14463 0.00035 0.00000 0.00371 0.00363 -1.14101 D86 2.51415 0.00041 0.00000 0.00261 0.00258 2.51673 D87 2.15077 0.00026 0.00000 0.02728 0.02719 2.17796 D88 -2.25652 0.00018 0.00000 0.00868 0.00862 -2.24790 D89 1.40226 0.00024 0.00000 0.00758 0.00758 1.40983 D90 0.38260 -0.00020 0.00000 -0.02748 -0.02742 0.35518 D91 1.14189 0.00030 0.00000 -0.00515 -0.00525 1.13665 D92 2.38656 0.00057 0.00000 0.00542 0.00546 2.39202 D93 -0.04739 0.00000 0.00000 0.02082 0.02080 -0.02659 D94 1.81174 0.00020 0.00000 0.02481 0.02473 1.83646 D95 -1.84462 0.00008 0.00000 0.03262 0.03255 -1.81207 D96 -0.87731 -0.00011 0.00000 0.01146 0.01156 -0.86575 D97 0.98181 0.00010 0.00000 0.01545 0.01549 0.99730 D98 -2.67455 -0.00002 0.00000 0.02326 0.02331 -2.65123 D99 -1.87322 -0.00008 0.00000 0.00120 0.00130 -1.87192 D100 -0.01409 0.00013 0.00000 0.00519 0.00523 -0.00886 D101 2.61273 0.00000 0.00000 0.01299 0.01306 2.62579 D102 1.76921 0.00000 0.00000 0.00817 0.00820 1.77741 D103 -2.65486 0.00020 0.00000 0.01216 0.01213 -2.64272 D104 -0.02803 0.00008 0.00000 0.01997 0.01996 -0.00807 D105 -1.91350 -0.00007 0.00000 -0.00446 -0.00443 -1.91793 D106 1.24248 -0.00019 0.00000 -0.00365 -0.00370 1.23878 D107 0.03033 -0.00013 0.00000 -0.00336 -0.00341 0.02692 D108 -3.09688 -0.00025 0.00000 -0.00255 -0.00268 -3.09956 D109 2.70652 -0.00024 0.00000 -0.00890 -0.00885 2.69766 D110 -0.42069 -0.00036 0.00000 -0.00809 -0.00813 -0.42882 D111 1.93995 0.00009 0.00000 0.00272 0.00256 1.94251 D112 -1.19908 0.00003 0.00000 -0.00084 -0.00093 -1.20001 D113 -0.00635 -0.00011 0.00000 -0.00560 -0.00563 -0.01198 D114 3.13781 -0.00017 0.00000 -0.00916 -0.00912 3.12869 D115 -2.66875 0.00000 0.00000 -0.01113 -0.01124 -2.68000 D116 0.47541 -0.00006 0.00000 -0.01469 -0.01474 0.46067 D117 -1.12281 0.00018 0.00000 0.02202 0.02201 -1.10080 D118 0.02532 0.00004 0.00000 0.00356 0.00356 0.02888 D119 2.01675 0.00023 0.00000 0.02484 0.02477 2.04152 D120 -3.11830 0.00009 0.00000 0.00638 0.00632 -3.11198 D121 -0.03416 0.00005 0.00000 -0.00024 -0.00021 -0.03437 D122 3.09592 0.00016 0.00000 -0.00080 -0.00070 3.09522 Item Value Threshold Converged? Maximum Force 0.001632 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.055668 0.001800 NO RMS Displacement 0.011921 0.001200 NO Predicted change in Energy=-1.228627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029682 0.715684 -0.978299 2 6 0 1.420320 -0.494895 -0.401667 3 6 0 0.424170 -1.352857 0.063322 4 6 0 -0.817931 -0.784457 0.655993 5 6 0 -1.247755 0.532987 0.025927 6 6 0 -0.334805 0.996625 -1.056086 7 1 0 1.763388 1.343886 -1.503598 8 1 0 2.466957 -0.826813 -0.458808 9 1 0 0.666410 -2.388173 0.353986 10 1 0 -1.654871 -1.532264 0.597370 11 1 0 -0.618549 -0.620059 1.752325 12 1 0 -1.260314 1.329943 0.821695 13 1 0 -2.302182 0.453160 -0.354078 14 1 0 -0.699694 1.846886 -1.654966 15 6 0 -0.668752 -0.551483 -2.530079 16 6 0 -0.301452 -1.778762 -1.940782 17 6 0 -1.563302 -2.496503 -1.613966 18 8 0 -2.660052 -1.696531 -1.990762 19 6 0 -2.156421 -0.517730 -2.578085 20 8 0 -2.983950 0.271099 -3.010027 21 8 0 -1.835257 -3.576608 -1.114883 22 1 0 -0.084284 0.013714 -3.259890 23 1 0 0.616725 -2.335942 -2.139934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396640 0.000000 3 C 2.393842 1.394499 0.000000 4 C 2.887041 2.492440 1.489010 0.000000 5 C 2.495710 2.891021 2.520543 1.522298 0.000000 6 C 1.395280 2.394444 2.710938 2.517316 1.489694 7 H 1.099500 2.170959 3.394284 3.982070 3.473325 8 H 2.171388 1.099493 2.173090 3.469159 3.985362 9 H 3.397187 2.173452 1.102292 2.205988 3.507824 10 H 3.839639 3.395734 2.154021 1.123887 2.181182 11 H 3.457916 2.968557 2.115889 1.126377 2.169300 12 H 2.976806 3.465897 3.257304 2.166529 1.126296 13 H 3.399984 3.841626 3.296804 2.180583 1.123652 14 H 2.174451 3.398404 3.801833 3.504066 2.202749 15 C 2.626482 2.982878 2.926159 3.198060 2.836281 16 C 2.986729 2.642288 2.173559 2.828186 3.179248 17 C 4.176815 3.791847 2.840997 2.939284 3.459282 18 O 4.523052 4.540769 3.721531 3.351209 3.321501 19 C 3.772517 4.186931 3.786016 3.510265 2.951367 20 O 4.520488 5.175701 4.868058 4.386974 3.507133 21 O 5.162393 4.539209 3.382048 3.459344 4.305274 22 H 2.634263 3.269856 3.629020 4.063183 3.524189 23 H 3.291254 2.656463 2.420305 3.504648 4.049445 6 7 8 9 10 6 C 0.000000 7 H 2.173309 0.000000 8 H 3.395812 2.509687 0.000000 9 H 3.800999 4.310713 2.518025 0.000000 10 H 3.297237 4.936679 4.313078 2.485994 0.000000 11 H 3.252899 4.486840 3.801605 2.594745 1.800002 12 H 2.119841 3.814440 4.492642 4.213717 2.897970 13 H 2.158412 4.317829 4.939027 4.169781 2.294815 14 H 1.102154 2.518470 4.313599 4.882402 4.171814 15 C 2.163519 3.249829 3.768108 3.670684 3.422762 16 C 2.913172 3.769034 3.281241 2.564001 2.886992 17 C 3.744647 5.082089 4.512786 2.975934 2.414155 18 O 3.678788 5.389645 5.421209 4.128143 2.781330 19 C 2.815677 4.470463 5.095341 4.479283 3.371104 20 O 3.370792 5.094842 6.117721 5.631469 4.246397 21 O 4.813447 6.108404 5.147898 3.135011 2.672768 22 H 2.426032 2.875380 3.880899 4.403715 4.442438 23 H 3.631273 3.906520 2.920105 2.494962 3.646763 11 12 13 14 15 11 H 0.000000 12 H 2.253984 0.000000 13 H 2.902302 1.799078 0.000000 14 H 4.207378 2.591404 2.490532 0.000000 15 C 4.283248 3.888972 2.900411 2.553224 0.000000 16 C 3.883579 4.267873 3.391464 3.658635 1.410104 17 C 3.968062 4.545980 3.291470 4.428603 2.328645 18 O 4.397412 4.362193 2.725432 4.063442 2.359507 19 C 4.596518 3.971827 2.431066 2.926707 1.488827 20 O 5.391594 4.332917 2.748094 3.088223 2.503425 21 O 4.294467 5.306141 4.127454 5.567358 3.537640 22 H 5.080296 4.446892 3.681838 2.512973 1.092554 23 H 4.429429 5.072794 4.414567 4.411826 2.233598 16 17 18 19 20 16 C 0.000000 17 C 1.488028 0.000000 18 O 2.360562 1.408826 0.000000 19 C 2.331795 2.279662 1.410022 0.000000 20 O 3.541329 3.409817 2.239504 1.222141 0.000000 21 O 2.503382 1.220520 2.232071 3.406000 4.440261 22 H 2.236108 3.346305 3.342186 2.245228 2.921771 23 H 1.092319 2.248320 3.341911 3.344879 4.529745 21 22 23 21 O 0.000000 22 H 4.534025 0.000000 23 H 2.932951 2.695663 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 -2.285705 -0.761188 -0.646042 2 6 0 -2.326102 0.634376 -0.683086 3 6 0 -1.410151 1.339133 0.097287 4 6 0 -0.993142 0.790386 1.417185 5 6 0 -0.944391 -0.730574 1.458359 6 6 0 -1.330983 -1.369687 0.169456 7 1 0 -2.871951 -1.353794 -1.363004 8 1 0 -2.951899 1.153904 -1.422919 9 1 0 -1.278532 2.425394 -0.035979 10 1 0 0.001469 1.217397 1.719727 11 1 0 -1.737695 1.155265 2.179568 12 1 0 -1.662218 -1.096493 2.245360 13 1 0 0.075511 -1.075431 1.780025 14 1 0 -1.141537 -2.453198 0.099756 15 6 0 0.302755 -0.715412 -1.088970 16 6 0 0.281485 0.694433 -1.105662 17 6 0 1.404196 1.154232 -0.244074 18 8 0 2.068735 0.030930 0.286371 19 6 0 1.445822 -1.124989 -0.227430 20 8 0 1.936004 -2.196575 0.096689 21 8 0 1.848899 2.242810 0.082895 22 1 0 -0.044916 -1.374903 -1.887638 23 1 0 -0.080040 1.320277 -1.924673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198376 0.8803278 0.6748888 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5098072522 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.503467824020E-01 A.U. after 14 cycles Convg = 0.5678D-08 -V/T = 0.9997 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 -0.000314291 -0.000362795 -0.000088127 2 6 0.000185132 0.000191747 -0.000123686 3 6 -0.000418015 0.000024021 -0.000892641 4 6 -0.000496956 -0.000210854 0.000772373 5 6 0.000689833 -0.000520633 0.000984898 6 6 -0.000311544 0.000156764 -0.000341178 7 1 0.000031682 0.000195904 0.000299344 8 1 -0.000049461 -0.000026994 -0.000158859 9 1 0.000082266 0.000170504 -0.000018780 10 1 -0.000110267 0.000049879 -0.000097511 11 1 -0.000102814 -0.000032709 0.000102152 12 1 0.000022327 0.000383439 -0.000294247 13 1 0.000189086 -0.000155310 -0.000635198 14 1 0.000356068 0.000201619 -0.000285959 15 6 -0.000741693 0.001013971 0.000025453 16 6 0.000288736 -0.000149281 0.000167770 17 6 0.000620783 -0.000234538 0.000616632 18 8 -0.001144627 0.001446253 -0.001298981 19 6 -0.001572950 0.001337718 -0.001063707 20 8 0.002202513 -0.002809830 0.002220748 21 8 0.000078379 -0.000357976 0.000126321 22 1 0.000390813 -0.000181690 -0.000035987 23 1 0.000125001 -0.000129210 0.000019169 ------------------------------------------------------------------- Cartesian Forces: Max 0.002809830 RMS 0.000726233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003072974 RMS 0.000286733 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 27 28 29 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 Eigenvalues --- -0.07396 -0.00073 0.00141 0.00427 0.00673 Eigenvalues --- 0.00819 0.00917 0.00964 0.01048 0.01309 Eigenvalues --- 0.01325 0.01491 0.01704 0.01840 0.02325 Eigenvalues --- 0.02334 0.02418 0.02763 0.02809 0.02993 Eigenvalues --- 0.03118 0.03247 0.03340 0.03495 0.03676 Eigenvalues --- 0.03909 0.04157 0.05108 0.05312 0.05531 Eigenvalues --- 0.06023 0.06404 0.07754 0.08543 0.09584 Eigenvalues --- 0.09966 0.11262 0.12588 0.13738 0.17309 Eigenvalues --- 0.20679 0.21185 0.23062 0.24893 0.26534 Eigenvalues --- 0.27871 0.29023 0.30280 0.31627 0.32318 Eigenvalues --- 0.33995 0.34640 0.35159 0.35408 0.35867 Eigenvalues --- 0.36992 0.42356 0.57673 0.63989 0.67443 Eigenvalues --- 0.77517 0.93576 1.214901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 D101 D98 1 0.44859 0.43077 0.17507 0.17164 0.16782 D103 D115 D109 D95 D102 1 -0.16415 -0.15265 0.15160 0.15144 -0.15065 RFO step: Lambda0=1.685243551D-06 Lambda=-8.83421136D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.02564860 RMS(Int)= 0.00056592 Iteration 2 RMS(Cart)= 0.00044887 RMS(Int)= 0.00029264 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00029264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63927 -0.00018 0.00000 -0.00053 -0.00063 2.63864 R2 2.63670 -0.00032 0.00000 -0.00146 -0.00151 2.63519 R3 2.07775 -0.00001 0.00000 0.00002 0.00002 2.07777 R4 2.63522 0.00021 0.00000 0.00014 0.00009 2.63532 R5 2.07774 -0.00003 0.00000 -0.00002 -0.00002 2.07772 R6 2.81382 0.00042 0.00000 0.00189 0.00222 2.81604 R7 2.08303 -0.00015 0.00000 -0.00020 -0.00020 2.08283 R8 4.10743 -0.00026 0.00000 -0.00374 -0.00401 4.10342 R9 4.57371 -0.00006 0.00000 0.01454 0.01503 4.58874 R10 2.87673 -0.00007 0.00000 0.00057 0.00068 2.87740 R11 2.12384 0.00005 0.00000 0.00026 0.00026 2.12409 R12 2.12854 0.00008 0.00000 0.00038 0.00038 2.12892 R13 2.81511 0.00024 0.00000 -0.00251 -0.00249 2.81262 R14 2.12839 0.00006 0.00000 0.00045 0.00045 2.12884 R15 2.12339 -0.00001 0.00000 -0.00136 -0.00111 2.12229 R16 2.08277 0.00019 0.00000 0.00060 0.00060 2.08337 R17 4.08846 -0.00007 0.00000 0.00180 0.00127 4.08973 R18 4.58454 0.00003 0.00000 -0.02583 -0.02565 4.55888 R19 5.48098 -0.00021 0.00000 -0.03722 -0.03812 5.44286 R20 5.15032 -0.00004 0.00000 0.09615 0.09560 5.24591 R21 4.59405 0.00021 0.00000 -0.02020 -0.02002 4.57403 R22 5.19314 -0.00102 0.00000 -0.06465 -0.06441 5.12874 R23 2.66471 0.00020 0.00000 0.00092 0.00109 2.66580 R24 2.81348 -0.00014 0.00000 0.00199 0.00219 2.81566 R25 2.06463 0.00013 0.00000 0.00037 0.00059 2.06522 R26 2.81197 0.00010 0.00000 -0.00060 -0.00056 2.81141 R27 2.06418 0.00006 0.00000 0.00045 0.00053 2.06471 R28 2.66230 0.00106 0.00000 0.00766 0.00750 2.66980 R29 2.30645 0.00035 0.00000 -0.00004 -0.00004 2.30641 R30 2.66456 -0.00053 0.00000 -0.00780 -0.00695 2.65761 R31 2.30951 -0.00307 0.00000 -0.00329 -0.00286 2.30666 A1 2.06130 0.00004 0.00000 0.00118 0.00110 2.06240 A2 2.10116 -0.00001 0.00000 -0.00088 -0.00088 2.10028 A3 2.10703 -0.00003 0.00000 -0.00028 -0.00024 2.10679 A4 2.06139 0.00004 0.00000 -0.00015 -0.00024 2.06116 A5 2.10187 -0.00006 0.00000 -0.00047 -0.00046 2.10141 A6 2.10784 0.00002 0.00000 0.00009 0.00013 2.10797 A7 2.08720 0.00006 0.00000 0.00260 0.00279 2.08999 A8 2.10459 -0.00004 0.00000 -0.00146 -0.00155 2.10304 A9 1.62240 -0.00009 0.00000 -0.01096 -0.01111 1.61129 A10 1.46010 -0.00010 0.00000 -0.02805 -0.02789 1.43221 A11 2.02295 -0.00006 0.00000 0.00020 0.00013 2.02308 A12 1.73485 0.00025 0.00000 0.01268 0.01262 1.74747 A13 2.19414 0.00026 0.00000 0.01530 0.01471 2.20885 A14 1.70364 -0.00005 0.00000 -0.00479 -0.00470 1.69894 A15 1.41118 -0.00009 0.00000 0.01047 0.01066 1.42183 A16 1.98357 -0.00046 0.00000 -0.00536 -0.00560 1.97797 A17 1.92457 0.00015 0.00000 0.00422 0.00419 1.92877 A18 1.87074 0.00022 0.00000 0.00145 0.00160 1.87235 A19 1.92195 0.00012 0.00000 -0.00050 -0.00052 1.92144 A20 1.90341 0.00008 0.00000 -0.00001 0.00016 1.90358 A21 1.85428 -0.00009 0.00000 0.00061 0.00056 1.85484 A22 1.97897 0.00037 0.00000 0.00573 0.00567 1.98464 A23 1.89979 0.00008 0.00000 0.00335 0.00349 1.90328 A24 1.92138 -0.00022 0.00000 -0.00523 -0.00540 1.91598 A25 1.87527 -0.00017 0.00000 0.00078 0.00074 1.87601 A26 1.93004 -0.00021 0.00000 0.00002 -0.00008 1.92995 A27 1.85329 0.00016 0.00000 -0.00512 -0.00490 1.84838 A28 2.08997 -0.00015 0.00000 -0.00187 -0.00166 2.08831 A29 2.10527 -0.00009 0.00000 -0.00825 -0.00836 2.09691 A30 1.61566 0.00002 0.00000 0.00752 0.00733 1.62299 A31 1.43849 0.00000 0.00000 0.02454 0.02469 1.46319 A32 2.01737 0.00022 0.00000 0.00999 0.00996 2.02733 A33 1.74929 0.00003 0.00000 -0.01242 -0.01249 1.73681 A34 2.21054 0.00007 0.00000 -0.01291 -0.01351 2.19703 A35 1.70189 -0.00002 0.00000 0.00430 0.00445 1.70633 A36 1.42341 -0.00006 0.00000 -0.01640 -0.01614 1.40727 A37 1.31796 0.00017 0.00000 0.00390 0.00396 1.32192 A38 1.96313 0.00030 0.00000 -0.01969 -0.01979 1.94334 A39 1.85615 0.00016 0.00000 0.00747 0.00690 1.86305 A40 2.17045 -0.00013 0.00000 0.02789 0.02728 2.19773 A41 0.86348 0.00004 0.00000 -0.00250 -0.00257 0.86091 A42 0.91686 -0.00048 0.00000 0.00815 0.00833 0.92519 A43 0.84301 -0.00068 0.00000 -0.00503 -0.00514 0.83787 A44 0.83381 0.00001 0.00000 0.00530 0.00545 0.83927 A45 1.87324 -0.00003 0.00000 0.00356 0.00303 1.87626 A46 1.73147 0.00014 0.00000 0.02653 0.02628 1.75774 A47 1.70584 -0.00008 0.00000 0.03426 0.03418 1.74002 A48 2.24367 0.00011 0.00000 -0.03108 -0.03137 2.21230 A49 1.86866 -0.00006 0.00000 -0.00438 -0.00445 1.86421 A50 2.20193 -0.00007 0.00000 0.00087 0.00115 2.20308 A51 2.09587 0.00008 0.00000 -0.00240 -0.00249 2.09337 A52 1.87732 0.00000 0.00000 -0.00218 -0.00295 1.87436 A53 1.74681 -0.00007 0.00000 -0.02408 -0.02405 1.72276 A54 1.86576 0.00006 0.00000 0.00264 0.00284 1.86860 A55 2.19779 -0.00004 0.00000 0.00233 0.00249 2.20028 A56 2.10228 -0.00002 0.00000 0.00220 0.00184 2.10412 A57 1.90448 -0.00021 0.00000 -0.00173 -0.00171 1.90277 A58 2.35408 -0.00008 0.00000 0.00010 0.00009 2.35417 A59 2.02462 0.00029 0.00000 0.00163 0.00162 2.02624 A60 1.75691 -0.00028 0.00000 0.01110 0.01051 1.76742 A61 1.88395 -0.00017 0.00000 -0.00205 -0.00206 1.88189 A62 1.90130 0.00040 0.00000 0.00569 0.00555 1.90685 A63 2.34986 0.00011 0.00000 -0.00374 -0.00414 2.34572 A64 2.03194 -0.00051 0.00000 -0.00205 -0.00154 2.03040 D1 -0.00023 -0.00006 0.00000 0.00672 0.00670 0.00646 D2 2.97627 -0.00006 0.00000 0.00310 0.00291 2.97918 D3 -2.96605 -0.00012 0.00000 0.00663 0.00681 -2.95924 D4 0.01045 -0.00012 0.00000 0.00301 0.00303 0.01348 D5 0.60030 0.00006 0.00000 -0.00646 -0.00640 0.59390 D6 -2.95333 0.00006 0.00000 -0.00451 -0.00424 -2.95757 D7 -1.20294 0.00004 0.00000 0.00386 0.00408 -1.19886 D8 -1.63619 0.00002 0.00000 -0.00590 -0.00543 -1.64161 D9 -2.71768 0.00012 0.00000 -0.00644 -0.00658 -2.72426 D10 0.01187 0.00012 0.00000 -0.00448 -0.00442 0.00745 D11 1.76226 0.00010 0.00000 0.00389 0.00390 1.76616 D12 1.32902 0.00008 0.00000 -0.00588 -0.00561 1.32341 D13 -0.60131 -0.00014 0.00000 -0.00262 -0.00267 -0.60398 D14 2.94507 -0.00003 0.00000 -0.00646 -0.00659 2.93848 D15 1.18862 0.00010 0.00000 0.00610 0.00591 1.19453 D16 1.62846 0.00013 0.00000 -0.00140 -0.00184 1.62662 D17 2.70596 -0.00013 0.00000 0.00107 0.00119 2.70714 D18 -0.03085 -0.00002 0.00000 -0.00276 -0.00273 -0.03358 D19 -1.78730 0.00011 0.00000 0.00980 0.00977 -1.77753 D20 -1.34745 0.00014 0.00000 0.00230 0.00202 -1.34544 D21 0.57876 0.00003 0.00000 -0.00584 -0.00572 0.57304 D22 2.74642 -0.00004 0.00000 -0.00720 -0.00731 2.73911 D23 -1.52554 0.00006 0.00000 -0.00351 -0.00358 -1.52912 D24 -2.94929 -0.00008 0.00000 -0.00259 -0.00239 -2.95169 D25 -0.78163 -0.00015 0.00000 -0.00395 -0.00399 -0.78562 D26 1.22959 -0.00005 0.00000 -0.00026 -0.00025 1.22933 D27 -1.14677 -0.00003 0.00000 -0.00121 -0.00094 -1.14771 D28 1.02089 -0.00009 0.00000 -0.00257 -0.00253 1.01836 D29 3.03211 0.00000 0.00000 0.00113 0.00120 3.03331 D30 -1.24654 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-0.00190 -0.00191 -0.57312 D49 2.96245 -0.00004 0.00000 0.00024 0.00007 2.96252 D50 1.15581 -0.00010 0.00000 -0.00105 -0.00124 1.15457 D51 1.23768 -0.00019 0.00000 0.02242 0.02225 1.25993 D52 1.52883 0.00010 0.00000 0.00636 0.00652 1.53535 D53 -1.22070 0.00016 0.00000 0.00851 0.00849 -1.21220 D54 -3.02733 0.00010 0.00000 0.00722 0.00719 -3.02015 D55 -2.94547 0.00001 0.00000 0.03068 0.03067 -2.91479 D56 -2.73894 0.00008 0.00000 0.00072 0.00106 -2.73788 D57 0.79472 0.00014 0.00000 0.00286 0.00303 0.79775 D58 -1.01191 0.00008 0.00000 0.00157 0.00172 -1.01019 D59 -0.93004 -0.00001 0.00000 0.02504 0.02521 -0.90484 D60 -1.50217 -0.00022 0.00000 0.00269 0.00291 -1.49927 D61 -0.91629 -0.00029 0.00000 0.02477 0.02412 -0.89217 D62 -1.48125 -0.00018 0.00000 0.03232 0.03265 -1.44859 D63 -1.85702 0.00038 0.00000 0.04120 0.04245 -1.81458 D64 0.69818 -0.00006 0.00000 0.00628 0.00622 0.70441 D65 1.28407 -0.00013 0.00000 0.02836 0.02743 1.31150 D66 0.71911 -0.00003 0.00000 0.03591 0.03597 0.75508 D67 0.34333 0.00054 0.00000 0.04479 0.04576 0.38910 D68 2.72731 -0.00029 0.00000 0.00433 0.00431 2.73161 D69 -2.96999 -0.00035 0.00000 0.02641 0.02552 -2.94448 D70 2.74823 -0.00025 0.00000 0.03396 0.03405 2.78229 D71 2.37246 0.00031 0.00000 0.04284 0.04385 2.41630 D72 2.53744 -0.00012 0.00000 -0.00196 -0.00178 2.53566 D73 1.05950 -0.00005 0.00000 -0.04895 -0.04885 1.01065 D74 3.00072 -0.00007 0.00000 -0.04211 -0.04211 2.95861 D75 0.42823 0.00002 0.00000 0.00016 0.00022 0.42845 D76 -1.04972 0.00009 0.00000 -0.04682 -0.04685 -1.09656 D77 0.89151 0.00007 0.00000 -0.03998 -0.04011 0.85140 D78 -1.62782 -0.00021 0.00000 -0.00842 -0.00832 -1.63614 D79 -3.10577 -0.00014 0.00000 -0.05540 -0.05538 3.12203 D80 -1.16454 -0.00017 0.00000 -0.04856 -0.04864 -1.21319 D81 -0.59388 -0.00006 0.00000 -0.00090 -0.00086 -0.59474 D82 1.26344 -0.00004 0.00000 -0.02777 -0.02786 1.23558 D83 -1.36200 0.00008 0.00000 -0.04093 -0.04057 -1.40257 D84 -2.99832 -0.00030 0.00000 0.03864 0.03822 -2.96011 D85 -1.14101 -0.00027 0.00000 0.01177 0.01122 -1.12979 D86 2.51673 -0.00015 0.00000 -0.00139 -0.00148 2.51525 D87 2.17796 0.00039 0.00000 0.04919 0.04905 2.22701 D88 -2.24790 0.00041 0.00000 0.02232 0.02205 -2.22585 D89 1.40983 0.00054 0.00000 0.00916 0.00934 1.41918 D90 0.35518 0.00019 0.00000 -0.05231 -0.05199 0.30320 D91 1.13665 0.00010 0.00000 -0.01618 -0.01657 1.12007 D92 2.39202 -0.00023 0.00000 0.00051 0.00061 2.39263 D93 -0.02659 0.00011 0.00000 0.05609 0.05599 0.02940 D94 1.83646 0.00006 0.00000 0.02917 0.02892 1.86538 D95 -1.81207 0.00003 0.00000 0.04410 0.04400 -1.76807 D96 -0.86575 0.00012 0.00000 0.04068 0.04080 -0.82495 D97 0.99730 0.00006 0.00000 0.01376 0.01373 1.01103 D98 -2.65123 0.00004 0.00000 0.02868 0.02881 -2.62242 D99 -1.87192 0.00000 0.00000 0.02663 0.02703 -1.84489 D100 -0.00886 -0.00006 0.00000 -0.00030 -0.00005 -0.00891 D101 2.62579 -0.00008 0.00000 0.01463 0.01504 2.64083 D102 1.77741 0.00008 0.00000 0.03947 0.03954 1.81694 D103 -2.64272 0.00002 0.00000 0.01255 0.01246 -2.63027 D104 -0.00807 0.00000 0.00000 0.02747 0.02755 0.01947 D105 -1.91793 0.00002 0.00000 -0.01557 -0.01527 -1.93320 D106 1.23878 0.00003 0.00000 -0.00667 -0.00657 1.23221 D107 0.02692 0.00002 0.00000 -0.00255 -0.00289 0.02403 D108 -3.09956 0.00003 0.00000 0.00636 0.00581 -3.09375 D109 2.69766 -0.00011 0.00000 -0.01327 -0.01313 2.68453 D110 -0.42882 -0.00010 0.00000 -0.00436 -0.00443 -0.43325 D111 1.94251 0.00009 0.00000 -0.00792 -0.00871 1.93380 D112 -1.20001 -0.00004 0.00000 -0.00451 -0.00500 -1.20500 D113 -0.01198 0.00010 0.00000 0.00324 0.00313 -0.00885 D114 3.12869 -0.00003 0.00000 0.00666 0.00685 3.13554 D115 -2.68000 0.00013 0.00000 -0.01073 -0.01116 -2.69115 D116 0.46067 0.00000 0.00000 -0.00732 -0.00744 0.45323 D117 -1.10080 -0.00012 0.00000 0.03262 0.03268 -1.06812 D118 0.02888 -0.00009 0.00000 -0.00490 -0.00499 0.02390 D119 2.04152 -0.00002 0.00000 0.02993 0.02974 2.07126 D120 -3.11198 0.00001 0.00000 -0.00759 -0.00792 -3.11990 D121 -0.03437 0.00004 0.00000 0.00458 0.00484 -0.02953 D122 3.09522 0.00004 0.00000 -0.00253 -0.00213 3.09308 Item Value Threshold Converged? Maximum Force 0.003073 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.127946 0.001800 NO RMS Displacement 0.025647 0.001200 NO Predicted change in Energy=-1.636724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043879 0.703809 -0.974534 2 6 0 1.412890 -0.511647 -0.394731 3 6 0 0.400914 -1.355464 0.062045 4 6 0 -0.839000 -0.772957 0.648522 5 6 0 -1.237151 0.555356 0.019600 6 6 0 -0.314449 1.008372 -1.056809 7 1 0 1.789833 1.317995 -1.499181 8 1 0 2.454679 -0.859287 -0.446571 9 1 0 0.626700 -2.395540 0.348540 10 1 0 -1.689606 -1.504265 0.577229 11 1 0 -0.647953 -0.617088 1.747786 12 1 0 -1.244790 1.351773 0.816304 13 1 0 -2.290905 0.493543 -0.363880 14 1 0 -0.653637 1.868205 -1.657712 15 6 0 -0.688466 -0.538843 -2.523081 16 6 0 -0.288032 -1.766753 -1.955708 17 6 0 -1.527815 -2.518190 -1.621590 18 8 0 -2.649817 -1.736788 -1.977288 19 6 0 -2.178224 -0.541547 -2.548962 20 8 0 -3.026594 0.232171 -2.963168 21 8 0 -1.767551 -3.608704 -1.128716 22 1 0 -0.131164 0.044136 -3.260578 23 1 0 0.644342 -2.297377 -2.162808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396308 0.000000 3 C 2.393431 1.394549 0.000000 4 C 2.891433 2.495529 1.490186 0.000000 5 C 2.492678 2.886674 2.517199 1.522657 0.000000 6 C 1.394483 2.394265 2.711328 2.521198 1.488375 7 H 1.099511 2.170134 3.393215 3.986912 3.471447 8 H 2.170800 1.099485 2.173209 3.472031 3.980973 9 H 3.395664 2.172464 1.102188 2.207043 3.505700 10 H 3.841289 3.399335 2.158200 1.124022 2.181216 11 H 3.466712 2.974655 2.118264 1.126576 2.169886 12 H 2.977409 3.464419 3.256744 2.169630 1.126532 13 H 3.396748 3.837898 3.293346 2.176467 1.123065 14 H 2.168896 3.395489 3.802852 3.511240 2.208492 15 C 2.634995 2.991038 2.921728 3.183792 2.821977 16 C 2.973276 2.627751 2.171435 2.841339 3.192939 17 C 4.172957 3.765520 2.811859 2.945117 3.496380 18 O 4.539319 4.528911 3.689342 3.332102 3.352180 19 C 3.796272 4.187804 3.759225 3.474331 2.947257 20 O 4.554762 5.182581 4.839453 4.340525 3.493345 21 O 5.150309 4.499522 3.346228 3.473074 4.351936 22 H 2.653656 3.302435 3.644423 4.055828 3.499161 23 H 3.252499 2.627850 2.428257 3.525299 4.054752 6 7 8 9 10 6 C 0.000000 7 H 2.172455 0.000000 8 H 3.395381 2.508100 0.000000 9 H 3.800972 4.307818 2.516701 0.000000 10 H 3.297647 4.937927 4.317322 2.492378 0.000000 11 H 3.258695 4.497792 3.807912 2.597214 1.800646 12 H 2.119436 3.817269 4.491071 4.214693 2.900340 13 H 2.156752 4.315212 4.935338 4.167345 2.288773 14 H 1.102473 2.509663 4.309026 4.883015 4.176331 15 C 2.164190 3.261623 3.780732 3.663768 3.397976 16 C 2.917196 3.747213 3.259364 2.557669 2.906730 17 C 3.771985 5.073271 4.471340 2.922053 2.426731 18 O 3.719829 5.410247 5.400831 4.071731 2.738910 19 C 2.846476 4.506153 5.097529 4.438515 3.307362 20 O 3.404765 5.149781 6.129347 5.587382 4.163791 21 O 4.840874 6.088069 5.084471 3.063739 2.710164 22 H 2.412456 2.900942 3.927008 4.421778 4.422110 23 H 3.615313 3.850126 2.879391 2.513329 3.685667 11 12 13 14 15 11 H 0.000000 12 H 2.258381 0.000000 13 H 2.896882 1.795480 0.000000 14 H 4.215937 2.595557 2.498869 0.000000 15 C 4.271775 3.877553 2.880240 2.558116 0.000000 16 C 3.894501 4.280729 3.413848 3.665431 1.410681 17 C 3.967498 4.582580 3.351817 4.472800 2.331309 18 O 4.374627 4.395164 2.776018 4.133138 2.362172 19 C 4.561740 3.972527 2.420474 2.987573 1.489985 20 O 5.345302 4.325823 2.714010 3.164134 2.500996 21 O 4.298550 5.353757 4.205627 5.614015 3.540158 22 H 5.078189 4.423918 3.641059 2.483824 1.092865 23 H 4.448162 5.075453 4.431823 4.392259 2.235758 16 17 18 19 20 16 C 0.000000 17 C 1.487734 0.000000 18 O 2.362073 1.412798 0.000000 19 C 2.329358 2.278194 1.406347 0.000000 20 O 3.537004 3.407441 2.233992 1.220630 0.000000 21 O 2.503133 1.220500 2.236635 3.404879 4.438775 22 H 2.237547 3.347003 3.340978 2.244967 2.916732 23 H 1.092599 2.249431 3.346663 3.346480 4.529344 21 22 23 21 O 0.000000 22 H 4.534958 0.000000 23 H 2.933624 2.699851 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 -2.307339 -0.690217 -0.675278 2 6 0 -2.302612 0.705968 -0.657365 3 6 0 -1.363772 1.349263 0.148562 4 6 0 -0.963748 0.739970 1.448330 5 6 0 -0.974994 -0.782528 1.429426 6 6 0 -1.378787 -1.361865 0.119243 7 1 0 -2.908148 -1.234050 -1.418379 8 1 0 -2.909106 1.273718 -1.377567 9 1 0 -1.193761 2.434014 0.052497 10 1 0 0.047793 1.114715 1.764205 11 1 0 -1.692403 1.103749 2.226727 12 1 0 -1.704344 -1.154478 2.203233 13 1 0 0.030510 -1.173875 1.741007 14 1 0 -1.233950 -2.448584 0.003020 15 6 0 0.294750 -0.712843 -1.089789 16 6 0 0.287150 0.697761 -1.102490 17 6 0 1.413646 1.148144 -0.241376 18 8 0 2.073031 0.014655 0.284372 19 6 0 1.436826 -1.129896 -0.228519 20 8 0 1.919683 -2.205388 0.087871 21 8 0 1.863133 2.233025 0.091210 22 1 0 -0.049591 -1.367846 -1.893999 23 1 0 -0.080499 1.331762 -1.912829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200369 0.8803040 0.6750032 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5178382550 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.503170467953E-01 A.U. after 15 cycles Convg = 0.3785D-08 -V/T = 0.9997 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 0.000640822 -0.000164835 -0.000150219 2 6 0.000123120 0.000144633 0.000053991 3 6 -0.000451267 -0.000427739 -0.000187218 4 6 0.001072356 0.000612504 -0.000273630 5 6 -0.001213623 0.000118250 0.001860408 6 6 -0.000115974 -0.000190296 -0.000688557 7 1 0.000101561 0.000293968 0.000400666 8 1 -0.000022803 -0.000103990 -0.000093284 9 1 0.000075186 0.000021352 0.000299703 10 1 0.000339940 -0.000038226 -0.000342000 11 1 -0.000036110 -0.000180544 -0.000187879 12 1 0.000463956 0.000104147 -0.000083453 13 1 -0.000420712 0.000071957 -0.001008094 14 1 -0.000528204 -0.000233315 0.000197776 15 6 -0.000447181 -0.000483967 -0.000226954 16 6 -0.000447260 0.000307112 0.000809568 17 6 -0.001043059 0.000718112 -0.000003437 18 8 0.001254204 -0.002519027 0.000973423 19 6 0.001281889 0.001594403 -0.001612612 20 8 -0.000576258 0.000326125 0.000777139 21 8 -0.000170811 0.000481569 -0.000369294 22 1 0.000360951 -0.000424825 0.000010021 23 1 -0.000240725 -0.000027368 -0.000156064 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519027 RMS 0.000670259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001672421 RMS 0.000232118 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 32 33 34 39 42 43 44 45 46 47 48 Eigenvalues --- -0.07378 0.00000 0.00198 0.00462 0.00642 Eigenvalues --- 0.00804 0.00922 0.00945 0.01055 0.01302 Eigenvalues --- 0.01324 0.01490 0.01699 0.01842 0.02323 Eigenvalues --- 0.02340 0.02427 0.02752 0.02803 0.02994 Eigenvalues --- 0.03132 0.03251 0.03342 0.03498 0.03668 Eigenvalues --- 0.03932 0.04130 0.05111 0.05328 0.05548 Eigenvalues --- 0.06023 0.06436 0.07761 0.08531 0.09549 Eigenvalues --- 0.09922 0.11265 0.12605 0.13675 0.17319 Eigenvalues --- 0.20668 0.21192 0.23074 0.24946 0.26557 Eigenvalues --- 0.27898 0.29041 0.30224 0.31574 0.32317 Eigenvalues --- 0.33995 0.34641 0.35159 0.35407 0.35869 Eigenvalues --- 0.36995 0.42372 0.57693 0.63946 0.67423 Eigenvalues --- 0.77490 0.93389 1.214991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 D101 D98 1 0.45149 0.42824 0.17505 0.17319 0.16991 D103 D115 D95 D109 D102 1 -0.16272 -0.15382 0.15272 0.15096 -0.15044 RFO step: Lambda0=5.964727396D-07 Lambda=-1.77306234D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.835 Iteration 1 RMS(Cart)= 0.01753690 RMS(Int)= 0.00044435 Iteration 2 RMS(Cart)= 0.00033767 RMS(Int)= 0.00022523 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00022523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63864 -0.00003 0.00000 0.00168 0.00179 2.64043 R2 2.63519 0.00071 0.00000 0.00120 0.00123 2.63642 R3 2.07777 0.00004 0.00000 -0.00032 -0.00032 2.07745 R4 2.63532 0.00008 0.00000 -0.00014 -0.00008 2.63524 R5 2.07772 0.00002 0.00000 -0.00014 -0.00014 2.07758 R6 2.81604 -0.00061 0.00000 -0.00288 -0.00279 2.81326 R7 2.08283 0.00007 0.00000 0.00026 0.00026 2.08309 R8 4.10342 0.00009 0.00000 -0.01761 -0.01778 4.08564 R9 4.58874 -0.00013 0.00000 0.01014 0.01030 4.59904 R10 2.87740 -0.00020 0.00000 -0.00132 -0.00126 2.87615 R11 2.12409 -0.00021 0.00000 0.00019 0.00019 2.12428 R12 2.12892 -0.00021 0.00000 -0.00066 -0.00066 2.12826 R13 2.81262 0.00036 0.00000 0.00124 0.00125 2.81388 R14 2.12884 0.00001 0.00000 0.00061 0.00061 2.12944 R15 2.12229 0.00035 0.00000 0.00441 0.00452 2.12681 R16 2.08337 -0.00013 0.00000 -0.00108 -0.00108 2.08229 R17 4.08973 -0.00003 0.00000 0.01562 0.01552 4.10525 R18 4.55888 0.00017 0.00000 -0.01007 -0.00995 4.54893 R19 5.44286 0.00024 0.00000 0.02960 0.02904 5.47190 R20 5.24591 0.00005 0.00000 0.10665 0.10655 5.35247 R21 4.57403 -0.00003 0.00000 0.01448 0.01437 4.58840 R22 5.12874 -0.00024 0.00000 -0.06729 -0.06742 5.06132 R23 2.66580 -0.00010 0.00000 -0.00110 -0.00116 2.66464 R24 2.81566 -0.00048 0.00000 -0.00405 -0.00389 2.81177 R25 2.06522 -0.00006 0.00000 -0.00035 -0.00029 2.06492 R26 2.81141 -0.00012 0.00000 0.00003 0.00005 2.81146 R27 2.06471 -0.00003 0.00000 0.00038 0.00043 2.06514 R28 2.66980 -0.00167 0.00000 -0.01312 -0.01321 2.65659 R29 2.30641 -0.00055 0.00000 0.00008 0.00008 2.30649 R30 2.65761 0.00124 0.00000 0.01194 0.01244 2.67005 R31 2.30666 0.00034 0.00000 0.00472 0.00540 2.31205 A1 2.06240 -0.00009 0.00000 -0.00089 -0.00094 2.06146 A2 2.10028 0.00004 0.00000 0.00043 0.00044 2.10073 A3 2.10679 0.00006 0.00000 0.00119 0.00122 2.10801 A4 2.06116 -0.00005 0.00000 -0.00090 -0.00092 2.06024 A5 2.10141 0.00007 0.00000 0.00044 0.00044 2.10185 A6 2.10797 -0.00002 0.00000 0.00017 0.00018 2.10815 A7 2.08999 -0.00004 0.00000 -0.00011 -0.00013 2.08985 A8 2.10304 0.00001 0.00000 0.00428 0.00428 2.10732 A9 1.61129 0.00013 0.00000 0.00349 0.00358 1.61487 A10 1.43221 0.00013 0.00000 -0.00438 -0.00422 1.42799 A11 2.02308 -0.00001 0.00000 -0.00559 -0.00554 2.01754 A12 1.74747 -0.00014 0.00000 -0.00407 -0.00423 1.74324 A13 2.20885 -0.00013 0.00000 -0.00361 -0.00392 2.20493 A14 1.69894 0.00011 0.00000 0.00452 0.00447 1.70341 A15 1.42183 0.00010 0.00000 0.01370 0.01375 1.43558 A16 1.97797 0.00055 0.00000 0.01020 0.01014 1.98811 A17 1.92877 -0.00042 0.00000 -0.00918 -0.00935 1.91941 A18 1.87235 -0.00016 0.00000 -0.00260 -0.00243 1.86992 A19 1.92144 -0.00014 0.00000 0.00150 0.00170 1.92313 A20 1.90358 -0.00001 0.00000 -0.00032 -0.00044 1.90314 A21 1.85484 0.00016 0.00000 -0.00025 -0.00029 1.85455 A22 1.98464 -0.00043 0.00000 -0.01024 -0.01031 1.97433 A23 1.90328 0.00010 0.00000 -0.00654 -0.00676 1.89652 A24 1.91598 0.00033 0.00000 0.01984 0.02011 1.93609 A25 1.87601 0.00005 0.00000 -0.00086 -0.00075 1.87525 A26 1.92995 -0.00012 0.00000 -0.00314 -0.00350 1.92646 A27 1.84838 0.00010 0.00000 0.00106 0.00125 1.84963 A28 2.08831 -0.00004 0.00000 0.00274 0.00279 2.09110 A29 2.09691 0.00016 0.00000 0.00859 0.00862 2.10553 A30 1.62299 0.00009 0.00000 0.00481 0.00484 1.62783 A31 1.46319 0.00001 0.00000 0.01031 0.01041 1.47360 A32 2.02733 -0.00015 0.00000 -0.00985 -0.00989 2.01743 A33 1.73681 0.00006 0.00000 -0.00596 -0.00613 1.73068 A34 2.19703 0.00005 0.00000 -0.00683 -0.00712 2.18991 A35 1.70633 -0.00007 0.00000 -0.00218 -0.00220 1.70413 A36 1.40727 0.00009 0.00000 -0.00451 -0.00453 1.40273 A37 1.32192 0.00004 0.00000 -0.01262 -0.01256 1.30936 A38 1.94334 -0.00018 0.00000 -0.04576 -0.04554 1.89780 A39 1.86305 -0.00008 0.00000 -0.01947 -0.01999 1.84306 A40 2.19773 0.00014 0.00000 0.00629 0.00529 2.20302 A41 0.86091 -0.00008 0.00000 -0.01155 -0.01142 0.84949 A42 0.92519 0.00012 0.00000 0.00380 0.00380 0.92900 A43 0.83787 0.00025 0.00000 -0.00137 -0.00160 0.83627 A44 0.83927 0.00006 0.00000 -0.00524 -0.00522 0.83405 A45 1.87626 -0.00008 0.00000 0.00045 0.00039 1.87666 A46 1.75774 -0.00012 0.00000 0.00262 0.00231 1.76005 A47 1.74002 -0.00014 0.00000 0.02633 0.02620 1.76621 A48 2.21230 0.00024 0.00000 -0.02933 -0.02927 2.18303 A49 1.86421 0.00017 0.00000 0.00226 0.00228 1.86649 A50 2.20308 -0.00011 0.00000 -0.00166 -0.00163 2.20145 A51 2.09337 -0.00004 0.00000 0.00534 0.00532 2.09869 A52 1.87436 0.00011 0.00000 -0.00102 -0.00115 1.87321 A53 1.72276 0.00017 0.00000 -0.00383 -0.00405 1.71871 A54 1.86860 -0.00009 0.00000 -0.00039 -0.00028 1.86832 A55 2.20028 0.00000 0.00000 -0.00397 -0.00407 2.19621 A56 2.10412 0.00001 0.00000 -0.00088 -0.00088 2.10325 A57 1.90277 0.00026 0.00000 0.00131 0.00123 1.90400 A58 2.35417 0.00020 0.00000 -0.00081 -0.00077 2.35340 A59 2.02624 -0.00046 0.00000 -0.00050 -0.00046 2.02578 A60 1.76742 0.00016 0.00000 0.02132 0.02081 1.78823 A61 1.88189 0.00020 0.00000 0.00226 0.00234 1.88423 A62 1.90685 -0.00054 0.00000 -0.00523 -0.00548 1.90137 A63 2.34572 0.00074 0.00000 0.00592 0.00556 2.35128 A64 2.03040 -0.00020 0.00000 -0.00060 0.00000 2.03040 D1 0.00646 -0.00011 0.00000 0.00404 0.00404 0.01050 D2 2.97918 -0.00011 0.00000 0.00213 0.00208 2.98126 D3 -2.95924 -0.00016 0.00000 -0.00080 -0.00074 -2.95998 D4 0.01348 -0.00016 0.00000 -0.00271 -0.00270 0.01078 D5 0.59390 0.00017 0.00000 0.00482 0.00478 0.59868 D6 -2.95757 0.00004 0.00000 0.00665 0.00671 -2.95086 D7 -1.19886 0.00005 0.00000 0.00840 0.00852 -1.19034 D8 -1.64161 0.00011 0.00000 0.00552 0.00568 -1.63593 D9 -2.72426 0.00022 0.00000 0.00959 0.00949 -2.71477 D10 0.00745 0.00009 0.00000 0.01142 0.01143 0.01888 D11 1.76616 0.00010 0.00000 0.01318 0.01324 1.77939 D12 1.32341 0.00016 0.00000 0.01030 0.01040 1.33381 D13 -0.60398 0.00002 0.00000 0.00633 0.00639 -0.59759 D14 2.93848 0.00014 0.00000 0.01166 0.01162 2.95011 D15 1.19453 -0.00007 0.00000 0.00365 0.00357 1.19810 D16 1.62662 -0.00007 0.00000 -0.00065 -0.00086 1.62577 D17 2.70714 0.00001 0.00000 0.00822 0.00833 2.71547 D18 -0.03358 0.00012 0.00000 0.01354 0.01356 -0.02002 D19 -1.77753 -0.00008 0.00000 0.00553 0.00551 -1.77202 D20 -1.34544 -0.00008 0.00000 0.00123 0.00108 -1.34435 D21 0.57304 0.00018 0.00000 -0.01833 -0.01846 0.55458 D22 2.73911 0.00008 0.00000 -0.01587 -0.01598 2.72313 D23 -1.52912 -0.00004 0.00000 -0.02242 -0.02250 -1.55162 D24 -2.95169 0.00007 0.00000 -0.02128 -0.02132 -2.97300 D25 -0.78562 -0.00003 0.00000 -0.01882 -0.01883 -0.80445 D26 1.22933 -0.00015 0.00000 -0.02537 -0.02535 1.20398 D27 -1.14771 0.00012 0.00000 -0.01996 -0.02009 -1.16781 D28 1.01836 0.00002 0.00000 -0.01750 -0.01761 1.00074 D29 3.03331 -0.00009 0.00000 -0.02405 -0.02413 3.00918 D30 -1.22540 0.00013 0.00000 -0.00912 -0.00925 -1.23466 D31 0.94067 0.00003 0.00000 -0.00665 -0.00677 0.93389 D32 2.95562 -0.00009 0.00000 -0.01320 -0.01329 2.94233 D33 -1.06192 0.00004 0.00000 -0.01990 -0.01988 -1.08180 D34 -2.99996 0.00004 0.00000 -0.01768 -0.01765 -3.01761 D35 1.04600 0.00001 0.00000 -0.01983 -0.01984 1.02616 D36 -0.89203 0.00001 0.00000 -0.01760 -0.01762 -0.90965 D37 3.10677 0.00000 0.00000 -0.02542 -0.02545 3.08132 D38 1.16873 0.00000 0.00000 -0.02320 -0.02322 1.14551 D39 0.00257 -0.00007 0.00000 0.02221 0.02217 0.02474 D40 -2.09053 0.00006 0.00000 0.03458 0.03439 -2.05614 D41 2.17488 -0.00029 0.00000 0.02598 0.02554 2.20042 D42 -2.16748 0.00018 0.00000 0.02559 0.02568 -2.14181 D43 2.02260 0.00032 0.00000 0.03797 0.03789 2.06050 D44 0.00482 -0.00004 0.00000 0.02937 0.02904 0.03387 D45 2.08693 0.00007 0.00000 0.02523 0.02532 2.11225 D46 -0.00617 0.00021 0.00000 0.03760 0.03753 0.03137 D47 -2.02395 -0.00015 0.00000 0.02900 0.02869 -1.99526 D48 -0.57312 -0.00004 0.00000 -0.01756 -0.01743 -0.59055 D49 2.96252 0.00001 0.00000 -0.02340 -0.02333 2.93918 D50 1.15457 0.00009 0.00000 -0.01477 -0.01471 1.13987 D51 1.25993 -0.00002 0.00000 -0.00536 -0.00531 1.25462 D52 1.53535 -0.00014 0.00000 -0.03283 -0.03280 1.50255 D53 -1.21220 -0.00009 0.00000 -0.03867 -0.03870 -1.25091 D54 -3.02015 -0.00001 0.00000 -0.03004 -0.03007 -3.05022 D55 -2.91479 -0.00012 0.00000 -0.02064 -0.02068 -2.93547 D56 -2.73788 -0.00006 0.00000 -0.03370 -0.03356 -2.77144 D57 0.79775 -0.00001 0.00000 -0.03954 -0.03947 0.75829 D58 -1.01019 0.00007 0.00000 -0.03091 -0.03084 -1.04103 D59 -0.90484 -0.00004 0.00000 -0.02150 -0.02144 -0.92628 D60 -1.49927 0.00030 0.00000 0.01968 0.01973 -1.47954 D61 -0.89217 0.00040 0.00000 0.03554 0.03484 -0.85733 D62 -1.44859 0.00013 0.00000 0.04738 0.04707 -1.40152 D63 -1.81458 0.00022 0.00000 0.06564 0.06653 -1.74804 D64 0.70441 -0.00010 0.00000 0.01869 0.01858 0.72299 D65 1.31150 0.00000 0.00000 0.03454 0.03369 1.34520 D66 0.75508 -0.00027 0.00000 0.04639 0.04593 0.80101 D67 0.38910 -0.00018 0.00000 0.06465 0.06539 0.45448 D68 2.73161 -0.00004 0.00000 0.01669 0.01664 2.74825 D69 -2.94448 0.00006 0.00000 0.03255 0.03175 -2.91273 D70 2.78229 -0.00021 0.00000 0.04439 0.04398 2.82627 D71 2.41630 -0.00012 0.00000 0.06265 0.06344 2.47974 D72 2.53566 0.00002 0.00000 0.01296 0.01292 2.54857 D73 1.01065 0.00011 0.00000 -0.02137 -0.02135 0.98930 D74 2.95861 0.00022 0.00000 -0.01765 -0.01775 2.94086 D75 0.42845 0.00003 0.00000 0.01001 0.00996 0.43841 D76 -1.09656 0.00012 0.00000 -0.02432 -0.02430 -1.12086 D77 0.85140 0.00023 0.00000 -0.02060 -0.02070 0.83070 D78 -1.63614 0.00019 0.00000 0.02232 0.02231 -1.61383 D79 3.12203 0.00028 0.00000 -0.01201 -0.01195 3.11008 D80 -1.21319 0.00040 0.00000 -0.00829 -0.00836 -1.22155 D81 -0.59474 0.00000 0.00000 -0.01657 -0.01662 -0.61136 D82 1.23558 0.00000 0.00000 -0.03890 -0.03905 1.19653 D83 -1.40257 0.00007 0.00000 -0.03417 -0.03411 -1.43668 D84 -2.96011 0.00028 0.00000 0.03314 0.03283 -2.92728 D85 -1.12979 0.00029 0.00000 0.01081 0.01040 -1.11939 D86 2.51525 0.00035 0.00000 0.01554 0.01534 2.53059 D87 2.22701 -0.00002 0.00000 0.03256 0.03277 2.25978 D88 -2.22585 -0.00002 0.00000 0.01022 0.01033 -2.21552 D89 1.41918 0.00005 0.00000 0.01495 0.01528 1.43446 D90 0.30320 -0.00013 0.00000 -0.04563 -0.04525 0.25795 D91 1.12007 0.00011 0.00000 -0.01416 -0.01443 1.10564 D92 2.39263 0.00019 0.00000 0.00015 0.00003 2.39266 D93 0.02940 -0.00019 0.00000 0.02318 0.02312 0.05253 D94 1.86538 0.00000 0.00000 0.01831 0.01800 1.88338 D95 -1.76807 -0.00014 0.00000 0.00744 0.00729 -1.76077 D96 -0.82495 -0.00023 0.00000 0.02161 0.02186 -0.80309 D97 1.01103 -0.00003 0.00000 0.01674 0.01673 1.02776 D98 -2.62242 -0.00018 0.00000 0.00587 0.00603 -2.61639 D99 -1.84489 -0.00010 0.00000 0.01908 0.01939 -1.82550 D100 -0.00891 0.00009 0.00000 0.01420 0.01426 0.00535 D101 2.64083 -0.00005 0.00000 0.00334 0.00356 2.64438 D102 1.81694 -0.00015 0.00000 0.00562 0.00576 1.82270 D103 -2.63027 0.00004 0.00000 0.00075 0.00063 -2.62963 D104 0.01947 -0.00011 0.00000 -0.01012 -0.01007 0.00940 D105 -1.93320 -0.00005 0.00000 -0.01572 -0.01552 -1.94871 D106 1.23221 -0.00021 0.00000 -0.02027 -0.02031 1.21190 D107 0.02403 -0.00013 0.00000 -0.01342 -0.01340 0.01063 D108 -3.09375 -0.00029 0.00000 -0.01798 -0.01819 -3.11194 D109 2.68453 -0.00011 0.00000 -0.00341 -0.00315 2.68138 D110 -0.43325 -0.00027 0.00000 -0.00796 -0.00794 -0.44119 D111 1.93380 0.00011 0.00000 -0.01355 -0.01381 1.91998 D112 -1.20500 0.00001 0.00000 -0.01400 -0.01409 -1.21909 D113 -0.00885 -0.00005 0.00000 -0.01085 -0.01091 -0.01976 D114 3.13554 -0.00015 0.00000 -0.01130 -0.01119 3.12434 D115 -2.69115 0.00008 0.00000 0.00036 0.00020 -2.69095 D116 0.45323 -0.00001 0.00000 -0.00010 -0.00008 0.45316 D117 -1.06812 -0.00004 0.00000 0.02754 0.02779 -1.04034 D118 0.02390 -0.00002 0.00000 0.00242 0.00249 0.02639 D119 2.07126 0.00004 0.00000 0.02789 0.02801 2.09927 D120 -3.11990 0.00005 0.00000 0.00278 0.00271 -3.11719 D121 -0.02953 0.00009 0.00000 0.00656 0.00650 -0.02303 D122 3.09308 0.00024 0.00000 0.01031 0.01040 3.10349 Item Value Threshold Converged? Maximum Force 0.001672 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.111671 0.001800 NO RMS Displacement 0.017584 0.001200 NO Predicted change in Energy=-9.147964D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052328 0.703688 -0.972281 2 6 0 1.411796 -0.515050 -0.391094 3 6 0 0.391830 -1.354018 0.056629 4 6 0 -0.851583 -0.765930 0.626136 5 6 0 -1.236074 0.574098 0.015441 6 6 0 -0.304690 1.015712 -1.059146 7 1 0 1.804590 1.315776 -1.489971 8 1 0 2.451795 -0.868584 -0.437096 9 1 0 0.607127 -2.393167 0.354850 10 1 0 -1.701350 -1.495214 0.527691 11 1 0 -0.678853 -0.630302 1.730741 12 1 0 -1.214776 1.358380 0.824297 13 1 0 -2.294185 0.552637 -0.367439 14 1 0 -0.646570 1.871457 -1.663303 15 6 0 -0.697146 -0.543982 -2.519514 16 6 0 -0.281429 -1.767785 -1.955801 17 6 0 -1.511918 -2.534557 -1.622042 18 8 0 -2.638940 -1.764790 -1.959040 19 6 0 -2.185029 -0.553008 -2.526420 20 8 0 -3.048818 0.221060 -2.915784 21 8 0 -1.737265 -3.633102 -1.140235 22 1 0 -0.146872 0.045818 -3.256637 23 1 0 0.654114 -2.288228 -2.175274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397253 0.000000 3 C 2.393548 1.394509 0.000000 4 C 2.887835 2.494109 1.488712 0.000000 5 C 2.495831 2.891838 2.523767 1.521991 0.000000 6 C 1.395136 2.394963 2.710298 2.512671 1.489039 7 H 1.099342 2.171115 3.393474 3.983298 3.473038 8 H 2.171859 1.099410 2.173216 3.471787 3.985788 9 H 3.398528 2.175143 1.102324 2.202120 3.509594 10 H 3.829861 3.390659 2.150172 1.124122 2.181957 11 H 3.476039 2.980987 2.114894 1.126226 2.168716 12 H 2.965818 3.447578 3.244627 2.164225 1.126854 13 H 3.404087 3.856787 3.321121 2.192466 1.125459 14 H 2.174270 3.398646 3.800017 3.498481 2.202007 15 C 2.647881 2.996439 2.911794 3.157249 2.822507 16 C 2.975634 2.623864 2.162026 2.827576 3.206487 17 C 4.181362 3.760551 2.799262 2.935709 3.524370 18 O 4.548905 4.519819 3.662953 3.297802 3.367047 19 C 3.804618 4.183085 3.735501 3.429580 2.938017 20 O 4.563939 5.178126 4.811878 4.283361 3.464500 21 O 5.159243 4.494446 3.340622 3.482122 4.391733 22 H 2.662547 3.309887 3.636960 4.028831 3.488831 23 H 3.249204 2.627078 2.433707 3.525962 4.070007 6 7 8 9 10 6 C 0.000000 7 H 2.173640 0.000000 8 H 3.396430 2.509751 0.000000 9 H 3.801480 4.312023 2.520780 0.000000 10 H 3.282295 4.925875 4.309535 2.482994 0.000000 11 H 3.260802 4.508625 3.815397 2.579634 1.800251 12 H 2.119678 3.804501 4.471491 4.196882 2.909937 13 H 2.156615 4.317687 4.954700 4.197270 2.312229 14 H 1.101901 2.519327 4.314079 4.881774 4.153010 15 C 2.172404 3.282886 3.789151 3.658221 3.346450 16 C 2.924446 3.751909 3.253543 2.553378 2.873709 17 C 3.791921 5.083477 4.459886 2.901455 2.395301 18 O 3.740283 5.427234 5.388421 4.035578 2.671250 19 C 2.854724 4.525885 5.095587 4.414073 3.232537 20 O 3.407171 5.175608 6.130903 5.558522 4.076615 21 O 4.865215 6.095773 5.068056 3.044486 2.711795 22 H 2.407191 2.922688 3.941956 4.422669 4.371764 23 H 3.616776 3.844747 2.875467 2.532735 3.671934 11 12 13 14 15 11 H 0.000000 12 H 2.250270 0.000000 13 H 2.900172 1.798494 0.000000 14 H 4.216560 2.602741 2.476527 0.000000 15 C 4.251171 3.881752 2.895606 2.563201 0.000000 16 C 3.878454 4.286372 3.458097 3.669191 1.410066 17 C 3.944786 4.607367 3.422972 4.490378 2.330601 18 O 4.329375 4.419208 2.832405 4.156836 2.361157 19 C 4.516410 3.977700 2.428079 2.998309 1.487926 20 O 5.285050 4.318034 2.678335 3.172273 2.504531 21 O 4.287137 5.389553 4.292759 5.635901 3.539339 22 H 5.061036 4.417835 3.635284 2.474140 1.092710 23 H 4.447749 5.078181 4.475628 4.388265 2.233114 16 17 18 19 20 16 C 0.000000 17 C 1.487763 0.000000 18 O 2.357515 1.405805 0.000000 19 C 2.329159 2.279807 1.412930 0.000000 20 O 3.540552 3.410170 2.242088 1.223485 0.000000 21 O 2.502802 1.220541 2.230258 3.407196 4.441543 22 H 2.235942 3.345682 3.342523 2.246306 2.927145 23 H 1.092826 2.249097 3.341398 3.345896 4.533937 21 22 23 21 O 0.000000 22 H 4.532434 0.000000 23 H 2.932351 2.694196 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 2.332727 0.618607 -0.687446 2 6 0 2.285027 -0.776622 -0.629334 3 6 0 1.319996 -1.366204 0.186609 4 6 0 0.923338 -0.702828 1.458952 5 6 0 0.996728 0.816648 1.411378 6 6 0 1.421058 1.340250 0.083590 7 1 0 2.956245 1.122451 -1.439722 8 1 0 2.878037 -1.383608 -1.328340 9 1 0 1.121187 -2.449076 0.131998 10 1 0 -0.108979 -1.032165 1.758133 11 1 0 1.619111 -1.079388 2.260505 12 1 0 1.754065 1.164991 2.169597 13 1 0 0.016526 1.276322 1.718885 14 1 0 1.298279 2.425651 -0.061379 15 6 0 -0.281303 0.696092 -1.102315 16 6 0 -0.297016 -0.713847 -1.091695 17 6 0 -1.437703 -1.130843 -0.232401 18 8 0 -2.071212 0.015250 0.278897 19 6 0 -1.408458 1.148752 -0.242929 20 8 0 -1.865570 2.238470 0.074054 21 8 0 -1.913204 -2.202700 0.106331 22 1 0 0.080036 1.330341 -1.915443 23 1 0 0.059017 -1.363695 -1.894943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208064 0.8817730 0.6751826 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6399240157 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.502238869141E-01 A.U. after 19 cycles Convg = 0.6446D-08 -V/T = 0.9997 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 -0.000819621 -0.000693532 0.000110767 2 6 0.000140939 0.001053901 -0.000628773 3 6 0.000258892 -0.000152799 -0.000868378 4 6 -0.001839038 -0.000443092 0.001155041 5 6 0.000723023 0.000280604 0.001126867 6 6 -0.000340976 -0.000104660 -0.000423057 7 1 0.000001388 0.000192143 0.000197331 8 1 0.000037606 0.000023356 0.000021657 9 1 0.000502660 -0.000027329 -0.000080141 10 1 -0.000468173 0.000414463 0.000225818 11 1 -0.000201955 0.000078737 0.000196578 12 1 -0.000035270 0.000409959 -0.000435254 13 1 0.001359275 -0.001326825 0.000294869 14 1 0.000474440 0.000242145 -0.000362856 15 6 0.000293302 0.001191134 -0.000164653 16 6 0.000701752 -0.000373341 0.000086618 17 6 0.001241683 -0.000875948 0.000536600 18 8 -0.002461246 0.004321500 -0.002290982 19 6 -0.004264131 0.002158462 -0.002055387 20 8 0.004488726 -0.005031190 0.003194051 21 8 0.000230217 -0.000904564 0.000275727 22 1 0.000076500 -0.000399624 -0.000266751 23 1 -0.000099994 -0.000033501 0.000154307 ------------------------------------------------------------------- Cartesian Forces: Max 0.005031190 RMS 0.001396990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005981459 RMS 0.000578407 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 44 47 48 49 Eigenvalues --- -0.07371 -0.00141 0.00213 0.00477 0.00684 Eigenvalues --- 0.00807 0.00928 0.00940 0.01076 0.01302 Eigenvalues --- 0.01328 0.01505 0.01700 0.01845 0.02324 Eigenvalues --- 0.02361 0.02447 0.02751 0.02796 0.02988 Eigenvalues --- 0.03135 0.03269 0.03342 0.03496 0.03665 Eigenvalues --- 0.03944 0.04132 0.05110 0.05347 0.05528 Eigenvalues --- 0.06009 0.06438 0.07745 0.08527 0.09486 Eigenvalues --- 0.09886 0.11249 0.12605 0.13608 0.17307 Eigenvalues --- 0.20595 0.21117 0.23052 0.25003 0.26544 Eigenvalues --- 0.27897 0.29045 0.30130 0.31489 0.32316 Eigenvalues --- 0.33989 0.34641 0.35158 0.35405 0.35869 Eigenvalues --- 0.36984 0.42360 0.57692 0.63919 0.67406 Eigenvalues --- 0.77440 0.93044 1.215061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 D101 D98 1 0.45454 0.42586 0.17485 0.17338 0.16975 D103 D115 D95 D102 D109 1 -0.16177 -0.15441 0.15265 -0.15095 0.15049 RFO step: Lambda0=1.425139752D-06 Lambda=-1.41903821D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.01872862 RMS(Int)= 0.00033815 Iteration 2 RMS(Cart)= 0.00029428 RMS(Int)= 0.00014958 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00014958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64043 -0.00062 0.00000 -0.00137 -0.00141 2.63901 R2 2.63642 -0.00088 0.00000 -0.00288 -0.00291 2.63352 R3 2.07745 0.00002 0.00000 0.00025 0.00025 2.07771 R4 2.63524 0.00060 0.00000 0.00202 0.00202 2.63726 R5 2.07758 0.00003 0.00000 0.00053 0.00053 2.07812 R6 2.81326 0.00162 0.00000 0.00717 0.00738 2.82064 R7 2.08309 0.00010 0.00000 0.00070 0.00070 2.08379 R8 4.08564 0.00002 0.00000 -0.00459 -0.00459 4.08105 R9 4.59904 0.00005 0.00000 0.00617 0.00642 4.60546 R10 2.87615 -0.00028 0.00000 0.00033 0.00047 2.87662 R11 2.12428 0.00007 0.00000 -0.00036 -0.00036 2.12393 R12 2.12826 0.00017 0.00000 0.00031 0.00031 2.12857 R13 2.81388 0.00023 0.00000 -0.00222 -0.00240 2.81148 R14 2.12944 -0.00003 0.00000 0.00026 0.00026 2.12970 R15 2.12681 -0.00090 0.00000 -0.00964 -0.00958 2.11723 R16 2.08229 0.00024 0.00000 0.00025 0.00025 2.08254 R17 4.10525 -0.00002 0.00000 0.01665 0.01667 4.12192 R18 4.54893 0.00017 0.00000 -0.00272 -0.00280 4.54613 R19 5.47190 -0.00025 0.00000 0.03527 0.03486 5.50676 R20 5.35247 -0.00039 0.00000 0.15137 0.15089 5.50336 R21 4.58840 0.00063 0.00000 0.07222 0.07230 4.66071 R22 5.06132 -0.00114 0.00000 0.01993 0.02035 5.08167 R23 2.66464 0.00026 0.00000 0.00109 0.00113 2.66576 R24 2.81177 0.00032 0.00000 0.00344 0.00359 2.81536 R25 2.06492 -0.00010 0.00000 -0.00059 -0.00045 2.06448 R26 2.81146 0.00041 0.00000 0.00234 0.00235 2.81382 R27 2.06514 -0.00023 0.00000 -0.00067 -0.00071 2.06443 R28 2.65659 0.00264 0.00000 0.00918 0.00905 2.66564 R29 2.30649 0.00088 0.00000 -0.00014 -0.00014 2.30635 R30 2.67005 -0.00160 0.00000 -0.00753 -0.00730 2.66276 R31 2.31205 -0.00598 0.00000 -0.00525 -0.00523 2.30683 A1 2.06146 0.00026 0.00000 -0.00028 -0.00037 2.06109 A2 2.10073 -0.00006 0.00000 0.00011 0.00015 2.10087 A3 2.10801 -0.00018 0.00000 0.00090 0.00094 2.10896 A4 2.06024 0.00005 0.00000 0.00293 0.00288 2.06312 A5 2.10185 -0.00006 0.00000 -0.00070 -0.00066 2.10119 A6 2.10815 0.00001 0.00000 -0.00231 -0.00230 2.10585 A7 2.08985 -0.00008 0.00000 0.00221 0.00216 2.09201 A8 2.10732 -0.00004 0.00000 -0.00725 -0.00726 2.10006 A9 1.61487 -0.00020 0.00000 -0.00258 -0.00252 1.61235 A10 1.42799 -0.00004 0.00000 -0.00874 -0.00863 1.41936 A11 2.01754 0.00008 0.00000 0.00310 0.00316 2.02070 A12 1.74324 0.00033 0.00000 0.00341 0.00331 1.74655 A13 2.20493 0.00025 0.00000 0.00346 0.00327 2.20820 A14 1.70341 -0.00004 0.00000 0.00393 0.00392 1.70733 A15 1.43558 -0.00014 0.00000 0.00744 0.00744 1.44302 A16 1.98811 -0.00094 0.00000 -0.00868 -0.00895 1.97916 A17 1.91941 0.00067 0.00000 0.01091 0.01090 1.93031 A18 1.86992 0.00045 0.00000 0.00417 0.00431 1.87422 A19 1.92313 0.00007 0.00000 -0.00333 -0.00324 1.91990 A20 1.90314 0.00007 0.00000 0.00011 0.00023 1.90337 A21 1.85455 -0.00027 0.00000 -0.00272 -0.00281 1.85174 A22 1.97433 0.00074 0.00000 0.00903 0.00879 1.98312 A23 1.89652 -0.00001 0.00000 0.00062 0.00070 1.89722 A24 1.93609 -0.00050 0.00000 -0.00428 -0.00415 1.93194 A25 1.87525 -0.00019 0.00000 0.00123 0.00132 1.87657 A26 1.92646 -0.00034 0.00000 -0.00817 -0.00827 1.91819 A27 1.84963 0.00029 0.00000 0.00145 0.00148 1.85112 A28 2.09110 -0.00017 0.00000 -0.00735 -0.00726 2.08384 A29 2.10553 -0.00015 0.00000 -0.00322 -0.00326 2.10227 A30 1.62783 -0.00001 0.00000 -0.00258 -0.00260 1.62523 A31 1.47360 -0.00001 0.00000 0.00544 0.00546 1.47906 A32 2.01743 0.00027 0.00000 0.01242 0.01240 2.02983 A33 1.73068 0.00021 0.00000 0.00311 0.00294 1.73361 A34 2.18991 0.00018 0.00000 0.00195 0.00175 2.19165 A35 1.70413 -0.00008 0.00000 -0.00562 -0.00554 1.69859 A36 1.40273 -0.00010 0.00000 -0.01328 -0.01318 1.38955 A37 1.30936 0.00044 0.00000 -0.00561 -0.00571 1.30365 A38 1.89780 0.00084 0.00000 -0.02825 -0.02818 1.86962 A39 1.84306 0.00055 0.00000 -0.01167 -0.01213 1.83093 A40 2.20302 -0.00032 0.00000 0.00041 -0.00060 2.20243 A41 0.84949 0.00007 0.00000 -0.01405 -0.01391 0.83559 A42 0.92900 -0.00096 0.00000 -0.00581 -0.00576 0.92324 A43 0.83627 -0.00142 0.00000 -0.01994 -0.01986 0.81641 A44 0.83405 -0.00019 0.00000 -0.01121 -0.01115 0.82289 A45 1.87666 -0.00004 0.00000 0.00183 0.00181 1.87846 A46 1.76005 0.00005 0.00000 0.01163 0.01155 1.77160 A47 1.76621 -0.00017 0.00000 0.01857 0.01843 1.78464 A48 2.18303 0.00012 0.00000 -0.02545 -0.02547 2.15756 A49 1.86649 0.00001 0.00000 -0.00274 -0.00291 1.86358 A50 2.20145 -0.00004 0.00000 0.00106 0.00115 2.20261 A51 2.09869 -0.00004 0.00000 0.00051 0.00067 2.09936 A52 1.87321 -0.00003 0.00000 -0.00290 -0.00321 1.87000 A53 1.71871 0.00004 0.00000 0.00014 0.00019 1.71890 A54 1.86832 -0.00001 0.00000 0.00091 0.00102 1.86934 A55 2.19621 0.00001 0.00000 0.00105 0.00109 2.19729 A56 2.10325 -0.00005 0.00000 -0.00394 -0.00406 2.09919 A57 1.90400 -0.00048 0.00000 -0.00124 -0.00125 1.90275 A58 2.35340 -0.00022 0.00000 -0.00076 -0.00076 2.35265 A59 2.02578 0.00070 0.00000 0.00200 0.00201 2.02779 A60 1.78823 -0.00050 0.00000 0.00158 0.00138 1.78961 A61 1.88423 -0.00023 0.00000 -0.00216 -0.00218 1.88205 A62 1.90137 0.00070 0.00000 0.00519 0.00520 1.90657 A63 2.35128 0.00005 0.00000 0.00000 -0.00010 2.35118 A64 2.03040 -0.00076 0.00000 -0.00516 -0.00508 2.02532 D1 0.01050 -0.00002 0.00000 0.01569 0.01572 0.02622 D2 2.98126 -0.00001 0.00000 0.01494 0.01499 2.99625 D3 -2.95998 -0.00007 0.00000 0.01083 0.01087 -2.94912 D4 0.01078 -0.00006 0.00000 0.01009 0.01013 0.02091 D5 0.59868 0.00013 0.00000 -0.00265 -0.00276 0.59591 D6 -2.95086 0.00006 0.00000 0.00537 0.00534 -2.94552 D7 -1.19034 -0.00007 0.00000 -0.00338 -0.00330 -1.19365 D8 -1.63593 -0.00002 0.00000 -0.00614 -0.00603 -1.64196 D9 -2.71477 0.00020 0.00000 0.00214 0.00204 -2.71274 D10 0.01888 0.00013 0.00000 0.01016 0.01014 0.02902 D11 1.77939 0.00000 0.00000 0.00142 0.00150 1.78089 D12 1.33381 0.00004 0.00000 -0.00135 -0.00123 1.33258 D13 -0.59759 -0.00018 0.00000 -0.00440 -0.00429 -0.60188 D14 2.95011 -0.00010 0.00000 0.00035 0.00041 2.95051 D15 1.19810 0.00007 0.00000 -0.00158 -0.00155 1.19655 D16 1.62577 0.00008 0.00000 -0.00507 -0.00512 1.62064 D17 2.71547 -0.00018 0.00000 -0.00382 -0.00372 2.71175 D18 -0.02002 -0.00010 0.00000 0.00093 0.00097 -0.01904 D19 -1.77202 0.00007 0.00000 -0.00100 -0.00098 -1.77300 D20 -1.34435 0.00007 0.00000 -0.00449 -0.00456 -1.34891 D21 0.55458 -0.00011 0.00000 -0.02657 -0.02648 0.52810 D22 2.72313 -0.00019 0.00000 -0.02886 -0.02891 2.69422 D23 -1.55162 0.00008 0.00000 -0.02422 -0.02420 -1.57582 D24 -2.97300 -0.00020 0.00000 -0.03341 -0.03331 -3.00631 D25 -0.80445 -0.00029 0.00000 -0.03569 -0.03573 -0.84019 D26 1.20398 -0.00002 0.00000 -0.03106 -0.03103 1.17295 D27 -1.16781 -0.00005 0.00000 -0.02617 -0.02609 -1.19389 D28 1.00074 -0.00013 0.00000 -0.02845 -0.02851 0.97223 D29 3.00918 0.00014 0.00000 -0.02382 -0.02381 2.98537 D30 -1.23466 -0.00017 0.00000 -0.01845 -0.01831 -1.25297 D31 0.93389 -0.00025 0.00000 -0.02073 -0.02074 0.91315 D32 2.94233 0.00001 0.00000 -0.01609 -0.01604 2.92629 D33 -1.08180 0.00026 0.00000 -0.01896 -0.01895 -1.10075 D34 -3.01761 0.00026 0.00000 -0.01919 -0.01924 -3.03685 D35 1.02616 0.00018 0.00000 -0.01675 -0.01680 1.00936 D36 -0.90965 0.00018 0.00000 -0.01698 -0.01709 -0.92674 D37 3.08132 0.00034 0.00000 -0.01164 -0.01162 3.06970 D38 1.14551 0.00034 0.00000 -0.01186 -0.01191 1.13360 D39 0.02474 0.00015 0.00000 0.03873 0.03870 0.06344 D40 -2.05614 -0.00007 0.00000 0.03112 0.03100 -2.02514 D41 2.20042 -0.00014 0.00000 0.03141 0.03113 2.23155 D42 -2.14181 -0.00009 0.00000 0.03337 0.03347 -2.10834 D43 2.06050 -0.00031 0.00000 0.02576 0.02577 2.08626 D44 0.03387 -0.00037 0.00000 0.02605 0.02590 0.05977 D45 2.11225 0.00016 0.00000 0.03847 0.03854 2.15079 D46 0.03137 -0.00006 0.00000 0.03086 0.03084 0.06221 D47 -1.99526 -0.00013 0.00000 0.03115 0.03097 -1.96429 D48 -0.59055 -0.00026 0.00000 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0.03369 0.83470 D67 0.45448 0.00071 0.00000 0.05688 0.05699 0.51147 D68 2.74825 -0.00042 0.00000 0.01003 0.01004 2.75829 D69 -2.91273 -0.00068 0.00000 0.01120 0.01112 -2.90161 D70 2.82627 -0.00045 0.00000 0.03223 0.03194 2.85821 D71 2.47974 0.00048 0.00000 0.05504 0.05524 2.53498 D72 2.54857 -0.00023 0.00000 0.00039 0.00042 2.54899 D73 0.98930 0.00003 0.00000 -0.02008 -0.02006 0.96925 D74 2.94086 0.00005 0.00000 -0.01765 -0.01779 2.92306 D75 0.43841 -0.00008 0.00000 0.00800 0.00798 0.44639 D76 -1.12086 0.00017 0.00000 -0.01248 -0.01250 -1.13336 D77 0.83070 0.00019 0.00000 -0.01004 -0.01024 0.82046 D78 -1.61383 -0.00040 0.00000 -0.00423 -0.00420 -1.61803 D79 3.11008 -0.00014 0.00000 -0.02471 -0.02468 3.08541 D80 -1.22155 -0.00012 0.00000 -0.02227 -0.02241 -1.24396 D81 -0.61136 -0.00012 0.00000 -0.01529 -0.01537 -0.62672 D82 1.19653 -0.00003 0.00000 -0.02910 -0.02936 1.16717 D83 -1.43668 0.00016 0.00000 -0.02226 -0.02245 -1.45913 D84 -2.92728 -0.00090 0.00000 0.01026 0.01024 -2.91704 D85 -1.11939 -0.00080 0.00000 -0.00354 -0.00376 -1.12315 D86 2.53059 -0.00062 0.00000 0.00329 0.00315 2.53373 D87 2.25978 0.00052 0.00000 0.02894 0.02908 2.28886 D88 -2.21552 0.00061 0.00000 0.01514 0.01509 -2.20043 D89 1.43446 0.00080 0.00000 0.02197 0.02199 1.45645 D90 0.25795 0.00050 0.00000 -0.02385 -0.02402 0.23393 D91 1.10564 0.00015 0.00000 -0.00970 -0.00981 1.09583 D92 2.39266 -0.00042 0.00000 0.00422 0.00448 2.39715 D93 0.05253 0.00005 0.00000 0.02506 0.02505 0.07758 D94 1.88338 0.00008 0.00000 0.02442 0.02439 1.90777 D95 -1.76077 -0.00003 0.00000 0.01924 0.01926 -1.74151 D96 -0.80309 0.00029 0.00000 0.03227 0.03234 -0.77075 D97 1.02776 0.00032 0.00000 0.03163 0.03168 1.05945 D98 -2.61639 0.00021 0.00000 0.02644 0.02655 -2.58984 D99 -1.82550 0.00001 0.00000 0.01234 0.01249 -1.81302 D100 0.00535 0.00004 0.00000 0.01170 0.01183 0.01718 D101 2.64438 -0.00007 0.00000 0.00651 0.00670 2.65108 D102 1.82270 0.00016 0.00000 0.01474 0.01467 1.83737 D103 -2.62963 0.00019 0.00000 0.01410 0.01401 -2.61562 D104 0.00940 0.00008 0.00000 0.00891 0.00888 0.01828 D105 -1.94871 0.00005 0.00000 -0.01612 -0.01624 -1.96496 D106 1.21190 0.00005 0.00000 -0.01748 -0.01767 1.19424 D107 0.01063 0.00003 0.00000 -0.01029 -0.01052 0.00011 D108 -3.11194 0.00002 0.00000 -0.01165 -0.01194 -3.12388 D109 2.68138 -0.00011 0.00000 -0.01224 -0.01228 2.66910 D110 -0.44119 -0.00012 0.00000 -0.01361 -0.01371 -0.45489 D111 1.91998 -0.00008 0.00000 -0.01220 -0.01252 1.90746 D112 -1.21909 -0.00011 0.00000 -0.01272 -0.01293 -1.23202 D113 -0.01976 -0.00006 0.00000 -0.00937 -0.00940 -0.02917 D114 3.12434 -0.00009 0.00000 -0.00989 -0.00981 3.11453 D115 -2.69095 0.00002 0.00000 -0.00614 -0.00628 -2.69724 D116 0.45316 -0.00001 0.00000 -0.00666 -0.00669 0.44646 D117 -1.04034 -0.00015 0.00000 0.02594 0.02604 -1.01430 D118 0.02639 0.00007 0.00000 0.00283 0.00272 0.02911 D119 2.09927 -0.00013 0.00000 0.02635 0.02636 2.12563 D120 -3.11719 0.00010 0.00000 0.00324 0.00304 -3.11415 D121 -0.02303 -0.00006 0.00000 0.00442 0.00463 -0.01839 D122 3.10349 -0.00005 0.00000 0.00554 0.00579 3.10928 Item Value Threshold Converged? Maximum Force 0.005981 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.097345 0.001800 NO RMS Displacement 0.018823 0.001200 NO Predicted change in Energy=-1.904476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.055616 0.701956 -0.976698 2 6 0 1.404984 -0.514748 -0.386949 3 6 0 0.379745 -1.351327 0.056506 4 6 0 -0.869870 -0.760928 0.620243 5 6 0 -1.219594 0.595672 0.024803 6 6 0 -0.297147 1.026267 -1.060157 7 1 0 1.812789 1.304273 -1.498951 8 1 0 2.444408 -0.872037 -0.422512 9 1 0 0.599405 -2.388454 0.359912 10 1 0 -1.733262 -1.469613 0.495565 11 1 0 -0.717193 -0.646941 1.730399 12 1 0 -1.169931 1.371923 0.840324 13 1 0 -2.276365 0.604150 -0.347266 14 1 0 -0.630412 1.877894 -1.675092 15 6 0 -0.706277 -0.545160 -2.516511 16 6 0 -0.274917 -1.767093 -1.959038 17 6 0 -1.495610 -2.555905 -1.635262 18 8 0 -2.636112 -1.792747 -1.961788 19 6 0 -2.195838 -0.573016 -2.513051 20 8 0 -3.070042 0.194171 -2.883658 21 8 0 -1.704672 -3.664516 -1.169626 22 1 0 -0.168140 0.052274 -3.256092 23 1 0 0.666515 -2.275185 -2.180394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396506 0.000000 3 C 2.395889 1.395576 0.000000 4 C 2.897886 2.500000 1.492619 0.000000 5 C 2.488148 2.879407 2.519861 1.522241 0.000000 6 C 1.393596 2.392736 2.712577 2.519091 1.487770 7 H 1.099474 2.170642 3.394889 3.994082 3.466884 8 H 2.171018 1.099692 2.173018 3.476222 3.972301 9 H 3.397836 2.171989 1.102696 2.208027 3.510850 10 H 3.828983 3.396938 2.161381 1.123933 2.179650 11 H 3.505817 3.000712 2.121639 1.126388 2.169229 12 H 2.950167 3.419929 3.229855 2.165069 1.126990 13 H 3.392322 3.847835 3.322927 2.185804 1.120389 14 H 2.171008 3.395126 3.800884 3.505607 2.209269 15 C 2.651526 2.998897 2.906848 3.148419 2.832538 16 C 2.971786 2.619523 2.159597 2.831789 3.226561 17 C 4.190003 3.760061 2.798222 2.949712 3.572736 18 O 4.563201 4.521488 3.655647 3.294108 3.414325 19 C 3.815481 4.182060 3.720487 3.407497 2.959660 20 O 4.573335 5.173198 4.788962 4.246209 3.470519 21 O 5.169380 4.494840 3.346496 3.511602 4.450973 22 H 2.667453 3.320875 3.639173 4.022399 3.487852 23 H 3.234757 2.619336 2.437103 3.535112 4.081926 6 7 8 9 10 6 C 0.000000 7 H 2.172937 0.000000 8 H 3.395036 2.508782 0.000000 9 H 3.805354 4.308585 2.513114 0.000000 10 H 3.272936 4.924126 4.318899 2.510778 0.000000 11 H 3.280742 4.542768 3.831633 2.577699 1.798333 12 H 2.119683 3.791227 4.437742 4.183513 2.917280 13 H 2.145623 4.305546 4.946765 4.210205 2.303435 14 H 1.102034 2.515809 4.311101 4.884200 4.139303 15 C 2.181224 3.286567 3.797170 3.657369 3.313897 16 C 2.934509 3.742123 3.249117 2.555006 2.870600 17 C 3.820866 5.085770 4.453079 2.897904 2.403526 18 O 3.772339 5.440447 5.387834 4.026627 2.637828 19 C 2.876393 4.541113 5.098201 4.400354 3.173269 20 O 3.421474 5.195361 6.132144 5.536744 3.996787 21 O 4.898628 6.096708 5.056776 3.045750 2.755228 22 H 2.405710 2.929014 3.963449 4.429646 4.340585 23 H 3.617065 3.819794 2.867032 2.543715 3.683563 11 12 13 14 15 11 H 0.000000 12 H 2.252336 0.000000 13 H 2.883217 1.795562 0.000000 14 H 4.240247 2.621908 2.468746 0.000000 15 C 4.248144 3.893395 2.914054 2.566112 0.000000 16 C 3.881017 4.300104 3.496626 3.673272 1.410662 17 C 3.946867 4.654292 3.500637 4.517602 2.332968 18 O 4.315943 4.473998 2.912252 4.192688 2.363991 19 C 4.494300 4.010038 2.466339 3.026499 1.489825 20 O 5.247179 4.343451 2.689106 3.201148 2.503755 21 O 4.300119 5.448997 4.384588 5.668142 3.541366 22 H 5.065122 4.418788 3.634618 2.458891 1.092474 23 H 4.456470 5.079239 4.506824 4.380116 2.233947 16 17 18 19 20 16 C 0.000000 17 C 1.489009 0.000000 18 O 2.361336 1.410593 0.000000 19 C 2.328666 2.278746 1.409069 0.000000 20 O 3.537541 3.405914 2.232932 1.220720 0.000000 21 O 2.503515 1.220468 2.235759 3.406377 4.437522 22 H 2.236928 3.345425 3.342187 2.248257 2.929143 23 H 1.092452 2.247388 3.344828 3.346805 4.533669 21 22 23 21 O 0.000000 22 H 4.530872 0.000000 23 H 2.928211 2.696450 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 2.346140 0.553296 -0.713620 2 6 0 2.262579 -0.837142 -0.613980 3 6 0 1.282707 -1.381198 0.217575 4 6 0 0.901751 -0.676544 1.477037 5 6 0 1.052269 0.835892 1.392780 6 6 0 1.466324 1.319854 0.048236 7 1 0 2.974927 1.018453 -1.486343 8 1 0 2.840088 -1.479361 -1.294687 9 1 0 1.064293 -2.461633 0.187689 10 1 0 -0.148402 -0.942274 1.776690 11 1 0 1.568672 -1.067401 2.296303 12 1 0 1.841169 1.162087 2.128538 13 1 0 0.105530 1.346059 1.706926 14 1 0 1.368498 2.402558 -0.132483 15 6 0 -0.272732 0.687058 -1.106319 16 6 0 -0.312475 -0.722813 -1.080802 17 6 0 -1.467169 -1.112989 -0.225471 18 8 0 -2.079314 0.052903 0.280246 19 6 0 -1.390839 1.164393 -0.245176 20 8 0 -1.823014 2.261237 0.071550 21 8 0 -1.966902 -2.173758 0.113023 22 1 0 0.093779 1.307448 -1.927468 23 1 0 0.033949 -1.387832 -1.875277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212698 0.8771731 0.6729947 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2986352107 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.501492740075E-01 A.U. after 15 cycles Convg = 0.5062D-08 -V/T = 0.9997 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 0.000436998 -0.000079006 -0.000086539 2 6 -0.000244027 -0.000513656 0.000260002 3 6 -0.000878146 0.000759609 0.000731528 4 6 0.001525932 -0.000053742 -0.000572208 5 6 0.000353571 0.000741378 0.001570575 6 6 0.000439551 -0.000575647 -0.000790664 7 1 0.000037885 0.000101032 0.000177433 8 1 -0.000100778 -0.000052199 -0.000128907 9 1 -0.000230606 0.000139825 -0.000128476 10 1 0.000443905 -0.000247834 -0.000274231 11 1 0.000223979 -0.000043324 -0.000239815 12 1 0.000240834 0.000430345 -0.000448872 13 1 -0.002178971 -0.001377912 -0.000647867 14 1 -0.000221547 0.000069471 0.000399566 15 6 -0.000819476 -0.000610706 0.000651048 16 6 -0.001073706 0.000050584 -0.000491282 17 6 -0.000490137 0.000946783 0.000468378 18 8 0.001318861 -0.000826349 0.000065950 19 6 0.000828301 0.001021581 -0.000894750 20 8 0.000158655 0.000132114 0.000567311 21 8 -0.000052054 0.000306377 -0.000211650 22 1 0.000037405 -0.000303064 -0.000122543 23 1 0.000243569 -0.000015661 0.000146014 ------------------------------------------------------------------- Cartesian Forces: Max 0.002178971 RMS 0.000632816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001761868 RMS 0.000253725 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 48 49 50 Eigenvalues --- -0.07369 -0.00150 0.00213 0.00497 0.00690 Eigenvalues --- 0.00812 0.00942 0.00955 0.01091 0.01308 Eigenvalues --- 0.01330 0.01527 0.01701 0.01851 0.02325 Eigenvalues --- 0.02355 0.02454 0.02746 0.02801 0.02985 Eigenvalues --- 0.03138 0.03286 0.03344 0.03495 0.03668 Eigenvalues --- 0.03946 0.04138 0.05107 0.05364 0.05521 Eigenvalues --- 0.06005 0.06446 0.07727 0.08509 0.09415 Eigenvalues --- 0.09853 0.11227 0.12593 0.13549 0.17318 Eigenvalues --- 0.20548 0.21069 0.23010 0.25064 0.26557 Eigenvalues --- 0.27892 0.29044 0.30073 0.31439 0.32316 Eigenvalues --- 0.33985 0.34640 0.35158 0.35406 0.35868 Eigenvalues --- 0.36974 0.42327 0.57685 0.63833 0.67367 Eigenvalues --- 0.77364 0.92785 1.215141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 D101 D98 1 0.45405 0.42656 0.17473 0.17360 0.17125 D103 D95 D115 D102 D109 1 -0.16136 0.15422 -0.15405 -0.15129 0.14924 RFO step: Lambda0=1.352683548D-06 Lambda=-1.53359490D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.01953537 RMS(Int)= 0.00037481 Iteration 2 RMS(Cart)= 0.00031038 RMS(Int)= 0.00015890 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63901 -0.00001 0.00000 -0.00053 -0.00047 2.63854 R2 2.63352 0.00036 0.00000 -0.00085 -0.00083 2.63268 R3 2.07771 0.00000 0.00000 0.00018 0.00018 2.07789 R4 2.63726 -0.00054 0.00000 -0.00047 -0.00044 2.63682 R5 2.07812 -0.00007 0.00000 0.00009 0.00009 2.07820 R6 2.82064 -0.00176 0.00000 0.00228 0.00245 2.82309 R7 2.08379 -0.00021 0.00000 -0.00011 -0.00011 2.08368 R8 4.08105 0.00018 0.00000 0.01042 0.01021 4.09126 R9 4.60546 -0.00010 0.00000 -0.00847 -0.00826 4.59720 R10 2.87662 -0.00006 0.00000 -0.00042 -0.00032 2.87630 R11 2.12393 -0.00015 0.00000 -0.00030 -0.00030 2.12362 R12 2.12857 -0.00021 0.00000 0.00035 0.00035 2.12891 R13 2.81148 0.00028 0.00000 0.00007 0.00002 2.81149 R14 2.12970 -0.00002 0.00000 -0.00035 -0.00035 2.12935 R15 2.11723 0.00144 0.00000 -0.00501 -0.00479 2.11244 R16 2.08254 -0.00010 0.00000 0.00022 0.00022 2.08277 R17 4.12192 0.00003 0.00000 -0.00396 -0.00409 4.11783 R18 4.54613 0.00004 0.00000 0.01481 0.01485 4.56099 R19 5.50676 0.00027 0.00000 -0.03978 -0.04021 5.46655 R20 5.50336 -0.00045 0.00000 -0.13326 -0.13346 5.36990 R21 4.66071 -0.00005 0.00000 -0.04407 -0.04394 4.61677 R22 5.08167 -0.00029 0.00000 0.03093 0.03102 5.11269 R23 2.66576 -0.00049 0.00000 0.00024 0.00022 2.66598 R24 2.81536 -0.00075 0.00000 0.00205 0.00212 2.81749 R25 2.06448 -0.00004 0.00000 -0.00058 -0.00048 2.06400 R26 2.81382 -0.00061 0.00000 0.00094 0.00089 2.81471 R27 2.06443 0.00021 0.00000 -0.00076 -0.00073 2.06371 R28 2.66564 -0.00123 0.00000 0.00386 0.00370 2.66934 R29 2.30635 -0.00035 0.00000 -0.00001 -0.00001 2.30634 R30 2.66276 0.00034 0.00000 -0.00308 -0.00281 2.65995 R31 2.30683 -0.00014 0.00000 -0.00145 -0.00115 2.30567 A1 2.06109 -0.00020 0.00000 0.00114 0.00108 2.06217 A2 2.10087 0.00010 0.00000 -0.00071 -0.00070 2.10017 A3 2.10896 0.00010 0.00000 -0.00085 -0.00082 2.10814 A4 2.06312 0.00004 0.00000 0.00066 0.00061 2.06373 A5 2.10119 -0.00001 0.00000 -0.00029 -0.00027 2.10092 A6 2.10585 -0.00002 0.00000 -0.00007 -0.00005 2.10580 A7 2.09201 0.00019 0.00000 -0.00292 -0.00295 2.08906 A8 2.10006 -0.00006 0.00000 -0.00047 -0.00047 2.09959 A9 1.61235 0.00004 0.00000 0.00227 0.00230 1.61465 A10 1.41936 -0.00007 0.00000 0.01198 0.01210 1.43146 A11 2.02070 -0.00012 0.00000 0.00303 0.00307 2.02377 A12 1.74655 -0.00004 0.00000 0.00011 0.00002 1.74657 A13 2.20820 0.00002 0.00000 -0.00038 -0.00065 2.20755 A14 1.70733 -0.00001 0.00000 -0.00167 -0.00167 1.70566 A15 1.44302 0.00000 0.00000 -0.01134 -0.01128 1.43174 A16 1.97916 0.00056 0.00000 -0.00292 -0.00309 1.97608 A17 1.93031 -0.00053 0.00000 0.00398 0.00393 1.93424 A18 1.87422 -0.00026 0.00000 -0.00034 -0.00020 1.87403 A19 1.91990 0.00001 0.00000 -0.00090 -0.00078 1.91911 A20 1.90337 -0.00003 0.00000 0.00009 0.00008 1.90345 A21 1.85174 0.00023 0.00000 0.00027 0.00023 1.85198 A22 1.98312 -0.00049 0.00000 0.00483 0.00465 1.98777 A23 1.89722 0.00022 0.00000 0.00119 0.00113 1.89835 A24 1.93194 0.00021 0.00000 -0.00688 -0.00659 1.92535 A25 1.87657 0.00002 0.00000 0.00232 0.00246 1.87903 A26 1.91819 0.00003 0.00000 -0.00198 -0.00223 1.91596 A27 1.85112 0.00006 0.00000 0.00059 0.00064 1.85175 A28 2.08384 -0.00010 0.00000 0.00098 0.00104 2.08488 A29 2.10227 0.00012 0.00000 -0.00144 -0.00144 2.10083 A30 1.62523 0.00010 0.00000 -0.00306 -0.00312 1.62211 A31 1.47906 0.00005 0.00000 -0.01177 -0.01169 1.46737 A32 2.02983 -0.00004 0.00000 0.00114 0.00110 2.03094 A33 1.73361 -0.00004 0.00000 0.00142 0.00129 1.73491 A34 2.19165 -0.00003 0.00000 0.00238 0.00211 2.19376 A35 1.69859 0.00000 0.00000 -0.00011 -0.00002 1.69857 A36 1.38955 0.00010 0.00000 0.00784 0.00791 1.39746 A37 1.30365 -0.00015 0.00000 0.01765 0.01769 1.32134 A38 1.86962 -0.00020 0.00000 0.04497 0.04530 1.91491 A39 1.83093 -0.00030 0.00000 0.02686 0.02649 1.85742 A40 2.20243 -0.00031 0.00000 0.00911 0.00806 2.21049 A41 0.83559 -0.00016 0.00000 0.01418 0.01433 0.84992 A42 0.92324 -0.00010 0.00000 0.00182 0.00180 0.92504 A43 0.81641 0.00009 0.00000 0.01038 0.01012 0.82653 A44 0.82289 0.00029 0.00000 0.00497 0.00498 0.82788 A45 1.87846 -0.00010 0.00000 -0.00263 -0.00271 1.87576 A46 1.77160 0.00012 0.00000 -0.00819 -0.00841 1.76319 A47 1.78464 -0.00009 0.00000 -0.02601 -0.02610 1.75853 A48 2.15756 0.00026 0.00000 0.02712 0.02707 2.18463 A49 1.86358 0.00018 0.00000 0.00027 0.00020 1.86377 A50 2.20261 -0.00011 0.00000 0.00071 0.00083 2.20343 A51 2.09936 -0.00009 0.00000 -0.00131 -0.00127 2.09809 A52 1.87000 0.00008 0.00000 0.00465 0.00436 1.87436 A53 1.71890 0.00011 0.00000 0.00753 0.00743 1.72633 A54 1.86934 -0.00008 0.00000 -0.00101 -0.00088 1.86846 A55 2.19729 0.00004 0.00000 0.00060 0.00060 2.19790 A56 2.09919 0.00005 0.00000 -0.00019 -0.00026 2.09893 A57 1.90275 0.00018 0.00000 0.00070 0.00062 1.90337 A58 2.35265 0.00004 0.00000 0.00007 0.00010 2.35275 A59 2.02779 -0.00022 0.00000 -0.00077 -0.00073 2.02706 A60 1.78961 0.00006 0.00000 -0.01315 -0.01354 1.77607 A61 1.88205 0.00007 0.00000 -0.00115 -0.00107 1.88098 A62 1.90657 -0.00035 0.00000 0.00126 0.00112 1.90768 A63 2.35118 0.00039 0.00000 -0.00109 -0.00126 2.34992 A64 2.02532 -0.00004 0.00000 -0.00019 0.00012 2.02544 D1 0.02622 -0.00013 0.00000 -0.00715 -0.00713 0.01909 D2 2.99625 -0.00013 0.00000 -0.00519 -0.00522 2.99104 D3 -2.94912 -0.00014 0.00000 -0.00422 -0.00415 -2.95326 D4 0.02091 -0.00013 0.00000 -0.00226 -0.00224 0.01868 D5 0.59591 0.00002 0.00000 -0.00364 -0.00368 0.59223 D6 -2.94552 -0.00005 0.00000 -0.00144 -0.00139 -2.94691 D7 -1.19365 0.00003 0.00000 -0.00366 -0.00353 -1.19718 D8 -1.64196 0.00006 0.00000 0.00078 0.00096 -1.64100 D9 -2.71274 0.00003 0.00000 -0.00657 -0.00666 -2.71940 D10 0.02902 -0.00005 0.00000 -0.00437 -0.00438 0.02464 D11 1.78089 0.00004 0.00000 -0.00659 -0.00652 1.77437 D12 1.33258 0.00007 0.00000 -0.00215 -0.00202 1.33056 D13 -0.60188 0.00000 0.00000 -0.00371 -0.00365 -0.60553 D14 2.95051 0.00000 0.00000 -0.00338 -0.00342 2.94709 D15 1.19655 0.00001 0.00000 -0.00273 -0.00278 1.19378 D16 1.62064 0.00003 0.00000 0.00239 0.00220 1.62284 D17 2.71175 -0.00001 0.00000 -0.00565 -0.00554 2.70621 D18 -0.01904 0.00000 0.00000 -0.00533 -0.00531 -0.02435 D19 -1.77300 0.00000 0.00000 -0.00467 -0.00467 -1.77767 D20 -1.34891 0.00003 0.00000 0.00044 0.00031 -1.34861 D21 0.52810 0.00013 0.00000 0.02369 0.02361 0.55171 D22 2.69422 0.00015 0.00000 0.02341 0.02332 2.71754 D23 -1.57582 0.00000 0.00000 0.02562 0.02555 -1.55027 D24 -3.00631 0.00013 0.00000 0.02265 0.02266 -2.98365 D25 -0.84019 0.00015 0.00000 0.02237 0.02236 -0.81782 D26 1.17295 0.00000 0.00000 0.02458 0.02460 1.19755 D27 -1.19389 0.00006 0.00000 0.02171 0.02167 -1.17222 D28 0.97223 0.00008 0.00000 0.02143 0.02137 0.99361 D29 2.98537 -0.00007 0.00000 0.02364 0.02361 3.00898 D30 -1.25297 0.00004 0.00000 0.00916 0.00913 -1.24384 D31 0.91315 0.00006 0.00000 0.00888 0.00884 0.92199 D32 2.92629 -0.00009 0.00000 0.01109 0.01107 2.93736 D33 -1.10075 -0.00017 0.00000 0.02688 0.02692 -1.07383 D34 -3.03685 -0.00015 0.00000 0.02377 0.02373 -3.01312 D35 1.00936 0.00003 0.00000 0.02443 0.02443 1.03379 D36 -0.92674 0.00005 0.00000 0.02131 0.02124 -0.90550 D37 3.06970 -0.00011 0.00000 0.02716 0.02719 3.09690 D38 1.13360 -0.00009 0.00000 0.02405 0.02400 1.15761 D39 0.06344 -0.00006 0.00000 -0.03156 -0.03160 0.03184 D40 -2.02514 0.00008 0.00000 -0.03841 -0.03850 -2.06365 D41 2.23155 -0.00023 0.00000 -0.03595 -0.03624 2.19531 D42 -2.10834 0.00022 0.00000 -0.03394 -0.03389 -2.14222 D43 2.08626 0.00036 0.00000 -0.04079 -0.04079 2.04547 D44 0.05977 0.00005 0.00000 -0.03834 -0.03852 0.02124 D45 2.15079 -0.00005 0.00000 -0.03381 -0.03377 2.11702 D46 0.06221 0.00009 0.00000 -0.04066 -0.04068 0.02153 D47 -1.96429 -0.00022 0.00000 -0.03820 -0.03841 -2.00270 D48 -0.61816 0.00008 0.00000 0.02395 0.02404 -0.59412 D49 2.90710 0.00011 0.00000 0.02242 0.02241 2.92952 D50 1.10910 0.00014 0.00000 0.02145 0.02142 1.13051 D51 1.22982 0.00003 0.00000 0.00953 0.00957 1.23939 D52 1.48212 0.00006 0.00000 0.03006 0.03009 1.51222 D53 -1.27580 0.00009 0.00000 0.02852 0.02847 -1.24733 D54 -3.07381 0.00012 0.00000 0.02755 0.02747 -3.04634 D55 -2.95309 0.00001 0.00000 0.01563 0.01563 -2.93746 D56 -2.79368 0.00015 0.00000 0.03100 0.03104 -2.76264 D57 0.73158 0.00018 0.00000 0.02947 0.02941 0.76099 D58 -1.06642 0.00021 0.00000 0.02850 0.02841 -1.03801 D59 -0.94570 0.00010 0.00000 0.01658 0.01657 -0.92913 D60 -1.46998 0.00037 0.00000 -0.01291 -0.01277 -1.48275 D61 -0.84669 0.00019 0.00000 -0.01768 -0.01773 -0.86442 D62 -1.37006 0.00010 0.00000 -0.03652 -0.03676 -1.40683 D63 -1.69329 0.00015 0.00000 -0.06030 -0.05997 -1.75325 D64 0.73478 -0.00010 0.00000 -0.01313 -0.01317 0.72162 D65 1.35807 -0.00028 0.00000 -0.01790 -0.01812 1.33995 D66 0.83470 -0.00036 0.00000 -0.03673 -0.03716 0.79754 D67 0.51147 -0.00032 0.00000 -0.06051 -0.06036 0.45111 D68 2.75829 -0.00003 0.00000 -0.01107 -0.01104 2.74725 D69 -2.90161 -0.00021 0.00000 -0.01584 -0.01600 -2.91761 D70 2.85821 -0.00030 0.00000 -0.03467 -0.03503 2.82317 D71 2.53498 -0.00025 0.00000 -0.05845 -0.05824 2.47675 D72 2.54899 0.00002 0.00000 -0.00652 -0.00651 2.54249 D73 0.96925 -0.00003 0.00000 0.02589 0.02589 0.99514 D74 2.92306 0.00018 0.00000 0.02179 0.02165 2.94471 D75 0.44639 0.00011 0.00000 -0.00707 -0.00709 0.43930 D76 -1.13336 0.00006 0.00000 0.02534 0.02531 -1.10805 D77 0.82046 0.00027 0.00000 0.02124 0.02107 0.84153 D78 -1.61803 0.00017 0.00000 -0.00856 -0.00854 -1.62657 D79 3.08541 0.00011 0.00000 0.02385 0.02386 3.10927 D80 -1.24396 0.00032 0.00000 0.01975 0.01962 -1.22434 D81 -0.62672 0.00022 0.00000 0.01263 0.01255 -0.61417 D82 1.16717 0.00017 0.00000 0.03256 0.03232 1.19950 D83 -1.45913 0.00014 0.00000 0.03241 0.03239 -1.42674 D84 -2.91704 0.00017 0.00000 -0.02538 -0.02565 -2.94269 D85 -1.12315 0.00013 0.00000 -0.00545 -0.00588 -1.12903 D86 2.53373 0.00010 0.00000 -0.00561 -0.00581 2.52792 D87 2.28886 -0.00007 0.00000 -0.03350 -0.03320 2.25566 D88 -2.20043 -0.00012 0.00000 -0.01357 -0.01342 -2.21386 D89 1.45645 -0.00015 0.00000 -0.01372 -0.01336 1.44309 D90 0.23393 0.00028 0.00000 0.02957 0.02958 0.26351 D91 1.09583 0.00011 0.00000 0.01252 0.01236 1.10819 D92 2.39715 0.00001 0.00000 -0.00203 -0.00185 2.39530 D93 0.07758 -0.00001 0.00000 -0.03034 -0.03037 0.04721 D94 1.90777 0.00012 0.00000 -0.02044 -0.02064 1.88713 D95 -1.74151 0.00017 0.00000 -0.02178 -0.02186 -1.76337 D96 -0.77075 -0.00029 0.00000 -0.02950 -0.02930 -0.80005 D97 1.05945 -0.00016 0.00000 -0.01960 -0.01957 1.03988 D98 -2.58984 -0.00012 0.00000 -0.02093 -0.02079 -2.61063 D99 -1.81302 -0.00017 0.00000 -0.02008 -0.01982 -1.83284 D100 0.01718 -0.00004 0.00000 -0.01018 -0.01009 0.00709 D101 2.65108 0.00000 0.00000 -0.01152 -0.01131 2.63977 D102 1.83737 -0.00011 0.00000 -0.01899 -0.01890 1.81847 D103 -2.61562 0.00001 0.00000 -0.00910 -0.00917 -2.62480 D104 0.01828 0.00006 0.00000 -0.01043 -0.01040 0.00789 D105 -1.96496 -0.00006 0.00000 0.01785 0.01793 -1.94703 D106 1.19424 -0.00009 0.00000 0.01961 0.01958 1.21381 D107 0.00011 -0.00006 0.00000 0.01168 0.01159 0.01170 D108 -3.12388 -0.00009 0.00000 0.01344 0.01324 -3.11064 D109 2.66910 -0.00013 0.00000 0.01134 0.01144 2.68054 D110 -0.45489 -0.00016 0.00000 0.01310 0.01309 -0.44181 D111 1.90746 0.00024 0.00000 0.01325 0.01290 1.92036 D112 -1.23202 0.00001 0.00000 0.01411 0.01392 -1.21810 D113 -0.02917 0.00012 0.00000 0.00558 0.00554 -0.02362 D114 3.11453 -0.00010 0.00000 0.00645 0.00656 3.12110 D115 -2.69724 0.00008 0.00000 0.00653 0.00637 -2.69087 D116 0.44646 -0.00014 0.00000 0.00739 0.00739 0.45385 D117 -1.01430 -0.00032 0.00000 -0.02364 -0.02347 -1.03776 D118 0.02911 -0.00016 0.00000 0.00177 0.00175 0.03086 D119 2.12563 -0.00015 0.00000 -0.02432 -0.02427 2.10136 D120 -3.11415 0.00002 0.00000 0.00109 0.00094 -3.11321 D121 -0.01839 0.00013 0.00000 -0.00816 -0.00808 -0.02647 D122 3.10928 0.00016 0.00000 -0.00956 -0.00940 3.09988 Item Value Threshold Converged? Maximum Force 0.001762 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.107844 0.001800 NO RMS Displacement 0.019479 0.001200 NO Predicted change in Energy=-1.899195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048487 0.705904 -0.975378 2 6 0 1.409494 -0.509715 -0.391014 3 6 0 0.393404 -1.353693 0.058707 4 6 0 -0.852999 -0.768075 0.637765 5 6 0 -1.226369 0.574182 0.024873 6 6 0 -0.306464 1.019677 -1.056235 7 1 0 1.799497 1.315165 -1.498679 8 1 0 2.451177 -0.859689 -0.433908 9 1 0 0.622113 -2.390869 0.354957 10 1 0 -1.712842 -1.485416 0.543115 11 1 0 -0.679203 -0.632437 1.742554 12 1 0 -1.209404 1.359068 0.833178 13 1 0 -2.275946 0.547081 -0.358868 14 1 0 -0.645518 1.872188 -1.666979 15 6 0 -0.696146 -0.544612 -2.522336 16 6 0 -0.283575 -1.768807 -1.955396 17 6 0 -1.517285 -2.537462 -1.630315 18 8 0 -2.647323 -1.762153 -1.972676 19 6 0 -2.186976 -0.557282 -2.536286 20 8 0 -3.047219 0.212938 -2.930506 21 8 0 -1.744456 -3.637414 -1.152796 22 1 0 -0.144622 0.044711 -3.258181 23 1 0 0.650258 -2.292379 -2.170885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.395914 1.395345 0.000000 4 C 2.896635 2.498802 1.493913 0.000000 5 C 2.488539 2.880203 2.518236 1.522070 0.000000 6 C 1.393157 2.392922 2.714000 2.522775 1.487779 7 H 1.099572 2.170071 3.394900 3.992495 3.467871 8 H 2.170670 1.099738 2.172818 3.474831 3.973765 9 H 3.397291 2.171447 1.102636 2.211197 3.509611 10 H 3.838312 3.401995 2.165242 1.123773 2.178801 11 H 3.487581 2.988282 2.122743 1.126571 2.169274 12 H 2.965733 3.442329 3.244668 2.165629 1.126805 13 H 3.384844 3.834100 3.303443 2.178920 1.117857 14 H 2.169836 3.394794 3.803112 3.510824 2.210106 15 C 2.645867 2.996242 2.916078 3.171872 2.832156 16 C 2.976410 2.626611 2.165001 2.837286 3.209349 17 C 4.187070 3.770101 2.811554 2.952320 3.536468 18 O 4.554660 4.530786 3.679589 3.319969 3.386411 19 C 3.807926 4.187965 3.745213 3.449425 2.960154 20 O 4.565124 5.180110 4.819504 4.302273 3.490023 21 O 5.166858 4.506686 3.354634 3.497701 4.403733 22 H 2.659300 3.308068 3.639609 4.042378 3.496993 23 H 3.252310 2.631020 2.432732 3.531543 4.069429 6 7 8 9 10 6 C 0.000000 7 H 2.172128 0.000000 8 H 3.394686 2.507671 0.000000 9 H 3.805988 4.307770 2.512428 0.000000 10 H 3.288056 4.934440 4.322633 2.511426 0.000000 11 H 3.271335 4.521360 3.819411 2.590546 1.798509 12 H 2.121407 3.806963 4.464106 4.200616 2.903218 13 H 2.142085 4.300971 4.932577 4.188059 2.293840 14 H 1.102152 2.513305 4.309656 4.885567 4.158990 15 C 2.179060 3.276412 3.790309 3.664053 3.363892 16 C 2.929959 3.749488 3.258879 2.558312 2.892347 17 C 3.801171 5.085381 4.471577 2.922296 2.422570 18 O 3.749409 5.428514 5.401569 4.062311 2.697971 19 C 2.865952 4.524892 5.101363 4.428578 3.250992 20 O 3.416937 5.172590 6.133179 5.571183 4.090356 21 O 4.875002 6.099777 5.082902 3.070479 2.740112 22 H 2.413570 2.913675 3.941146 4.424330 4.387534 23 H 3.623186 3.845384 2.883227 2.527918 3.687984 11 12 13 14 15 11 H 0.000000 12 H 2.252592 0.000000 13 H 2.890818 1.793825 0.000000 14 H 4.230744 2.613817 2.474946 0.000000 15 C 4.265827 3.891902 2.892776 2.564200 0.000000 16 C 3.888791 4.291492 3.446996 3.670291 1.410776 17 C 3.963300 4.620231 3.421483 4.495146 2.332686 18 O 4.353469 4.436490 2.841630 4.160422 2.364662 19 C 4.537345 3.997666 2.443089 3.005680 1.490949 20 O 5.306567 4.342406 2.705520 3.180846 2.503604 21 O 4.306705 5.403259 4.292179 5.641610 3.541189 22 H 5.074609 4.427247 3.633309 2.474368 1.092222 23 H 4.453973 5.080925 4.461906 4.390510 2.234057 16 17 18 19 20 16 C 0.000000 17 C 1.489479 0.000000 18 O 2.363820 1.412551 0.000000 19 C 2.329841 2.278241 1.407583 0.000000 20 O 3.537779 3.405275 2.231220 1.220109 0.000000 21 O 2.504003 1.220461 2.236957 3.405449 4.436514 22 H 2.237276 3.346905 3.343769 2.248274 2.925875 23 H 1.092066 2.247338 3.345814 3.345740 4.530450 21 22 23 21 O 0.000000 22 H 4.533228 0.000000 23 H 2.929212 2.697413 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 2.328149 0.627137 -0.694599 2 6 0 2.285981 -0.767445 -0.640750 3 6 0 1.327028 -1.368008 0.175780 4 6 0 0.937270 -0.716075 1.462189 5 6 0 1.017575 0.803097 1.413542 6 6 0 1.424969 1.342814 0.088318 7 1 0 2.942558 1.135264 -1.451809 8 1 0 2.880303 -1.369297 -1.343587 9 1 0 1.138923 -2.452359 0.107919 10 1 0 -0.093355 -1.035841 1.775921 11 1 0 1.638312 -1.096238 2.257913 12 1 0 1.775268 1.150535 2.171749 13 1 0 0.041890 1.253364 1.721602 14 1 0 1.298127 2.427785 -0.058276 15 6 0 -0.285625 0.700355 -1.098871 16 6 0 -0.301204 -0.710310 -1.090524 17 6 0 -1.444447 -1.129489 -0.232717 18 8 0 -2.078349 0.021493 0.285655 19 6 0 -1.415933 1.148571 -0.236064 20 8 0 -1.873713 2.233942 0.081856 21 8 0 -1.921347 -2.202276 0.100782 22 1 0 0.072344 1.337452 -1.910606 23 1 0 0.050311 -1.359826 -1.894995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204370 0.8763614 0.6727304 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2087535042 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.502158667307E-01 A.U. after 15 cycles Convg = 0.5915D-08 -V/T = 0.9997 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 0.000768467 0.000266974 -0.000379980 2 6 -0.000270492 -0.001158292 0.000497803 3 6 -0.001732299 0.001171438 0.001277266 4 6 0.002954332 -0.000325809 -0.001251628 5 6 0.000707307 0.000896091 0.001928170 6 6 0.000713327 -0.000500618 -0.000557129 7 1 0.000075871 0.000145074 0.000230171 8 1 -0.000122902 -0.000074485 -0.000200604 9 1 -0.000454725 0.000264302 -0.000036284 10 1 0.000756298 -0.000515856 -0.000606685 11 1 0.000292226 -0.000192152 -0.000380248 12 1 0.000467495 0.000456029 -0.000441008 13 1 -0.004003219 -0.000888330 -0.001141066 14 1 -0.000417366 -0.000011194 0.000480224 15 6 -0.001605963 -0.001502370 0.000857708 16 6 -0.002003977 0.000402953 -0.000681536 17 6 -0.000937128 0.001527877 0.000624797 18 8 0.002705643 -0.002380117 0.000646181 19 6 0.002376711 0.000722361 -0.000654910 20 8 -0.000835050 0.001333665 0.000081795 21 8 -0.000092416 0.000603106 -0.000408445 22 1 0.000202656 -0.000163257 -0.000068682 23 1 0.000455203 -0.000077390 0.000184090 ------------------------------------------------------------------- Cartesian Forces: Max 0.004003219 RMS 0.001097831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003229968 RMS 0.000464522 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 44 47 48 49 50 51 Eigenvalues --- -0.07430 -0.00417 0.00091 0.00482 0.00655 Eigenvalues --- 0.00808 0.00898 0.00940 0.01058 0.01307 Eigenvalues --- 0.01324 0.01558 0.01687 0.01866 0.02329 Eigenvalues --- 0.02354 0.02445 0.02749 0.02833 0.02990 Eigenvalues --- 0.03141 0.03324 0.03386 0.03507 0.03708 Eigenvalues --- 0.03962 0.04156 0.05114 0.05433 0.05525 Eigenvalues --- 0.06042 0.06732 0.07743 0.08922 0.09512 Eigenvalues --- 0.09977 0.11244 0.12673 0.13613 0.17508 Eigenvalues --- 0.20805 0.21418 0.23071 0.25537 0.27123 Eigenvalues --- 0.28081 0.29238 0.30174 0.31554 0.32319 Eigenvalues --- 0.34022 0.34642 0.35166 0.35484 0.35871 Eigenvalues --- 0.37021 0.42378 0.57804 0.63949 0.67424 Eigenvalues --- 0.77440 0.93691 1.215661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 D98 R9 D101 1 0.45329 0.42975 0.17178 0.17066 0.17023 D103 D102 D115 D95 D109 1 -0.15915 -0.15355 -0.15265 0.15212 0.14795 RFO step: Lambda0=5.231487826D-06 Lambda=-4.21871368D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.01931522 RMS(Int)= 0.00035188 Iteration 2 RMS(Cart)= 0.00031489 RMS(Int)= 0.00016206 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63854 0.00031 0.00000 0.00044 0.00044 2.63898 R2 2.63268 0.00067 0.00000 0.00344 0.00343 2.63611 R3 2.07789 0.00002 0.00000 -0.00029 -0.00029 2.07760 R4 2.63682 -0.00078 0.00000 0.00236 0.00237 2.63919 R5 2.07820 -0.00008 0.00000 -0.00041 -0.00041 2.07779 R6 2.82309 -0.00323 0.00000 -0.01469 -0.01459 2.80850 R7 2.08368 -0.00035 0.00000 -0.00006 -0.00006 2.08362 R8 4.09126 0.00019 0.00000 -0.01692 -0.01696 4.07430 R9 4.59720 -0.00019 0.00000 -0.04384 -0.04368 4.55352 R10 2.87630 0.00027 0.00000 0.00103 0.00096 2.87726 R11 2.12362 -0.00020 0.00000 0.00050 0.00050 2.12412 R12 2.12891 -0.00035 0.00000 -0.00110 -0.00110 2.12781 R13 2.81149 0.00027 0.00000 0.00146 0.00155 2.81304 R14 2.12935 0.00001 0.00000 -0.00143 -0.00143 2.12793 R15 2.11244 0.00268 0.00000 0.01383 0.01399 2.12643 R16 2.08277 -0.00015 0.00000 -0.00008 -0.00008 2.08268 R17 4.11783 0.00017 0.00000 0.00406 0.00358 4.12141 R18 4.56099 0.00002 0.00000 0.01436 0.01453 4.57552 R19 5.46655 0.00046 0.00000 0.05721 0.05693 5.52348 R20 5.36990 -0.00044 0.00000 0.03474 0.03463 5.40454 R21 4.61677 -0.00018 0.00000 0.09973 0.09983 4.71660 R22 5.11269 -0.00023 0.00000 0.14479 0.14486 5.25755 R23 2.66598 -0.00083 0.00000 -0.00015 -0.00010 2.66588 R24 2.81749 -0.00131 0.00000 -0.00746 -0.00764 2.80985 R25 2.06400 0.00013 0.00000 0.00066 0.00076 2.06476 R26 2.81471 -0.00109 0.00000 -0.00200 -0.00181 2.81290 R27 2.06371 0.00045 0.00000 0.00197 0.00199 2.06570 R28 2.66934 -0.00249 0.00000 -0.00819 -0.00806 2.66128 R29 2.30634 -0.00069 0.00000 -0.00004 -0.00004 2.30630 R30 2.65995 0.00084 0.00000 0.00414 0.00417 2.66412 R31 2.30567 0.00129 0.00000 -0.00042 -0.00026 2.30541 A1 2.06217 -0.00040 0.00000 -0.00243 -0.00249 2.05968 A2 2.10017 0.00019 0.00000 0.00292 0.00293 2.10310 A3 2.10814 0.00022 0.00000 0.00033 0.00035 2.10849 A4 2.06373 0.00005 0.00000 -0.00213 -0.00217 2.06155 A5 2.10092 -0.00002 0.00000 0.00128 0.00129 2.10221 A6 2.10580 -0.00002 0.00000 0.00146 0.00149 2.10729 A7 2.08906 0.00033 0.00000 0.00182 0.00188 2.09094 A8 2.09959 -0.00010 0.00000 -0.00569 -0.00573 2.09386 A9 1.61465 0.00008 0.00000 0.00998 0.00987 1.62452 A10 1.43146 -0.00014 0.00000 0.01656 0.01665 1.44811 A11 2.02377 -0.00022 0.00000 -0.00050 -0.00056 2.02321 A12 1.74657 -0.00011 0.00000 -0.00404 -0.00409 1.74249 A13 2.20755 0.00002 0.00000 -0.00062 -0.00092 2.20664 A14 1.70566 0.00001 0.00000 0.00470 0.00485 1.71050 A15 1.43174 0.00004 0.00000 -0.00830 -0.00822 1.42352 A16 1.97608 0.00101 0.00000 0.00458 0.00451 1.98058 A17 1.93424 -0.00096 0.00000 -0.00720 -0.00721 1.92703 A18 1.87403 -0.00049 0.00000 -0.00272 -0.00267 1.87135 A19 1.91911 0.00003 0.00000 -0.00060 -0.00062 1.91849 A20 1.90345 -0.00003 0.00000 0.00214 0.00222 1.90567 A21 1.85198 0.00040 0.00000 0.00391 0.00388 1.85586 A22 1.98777 -0.00089 0.00000 -0.00591 -0.00594 1.98183 A23 1.89835 0.00037 0.00000 0.01129 0.01140 1.90975 A24 1.92535 0.00039 0.00000 -0.00443 -0.00465 1.92070 A25 1.87903 0.00003 0.00000 -0.00148 -0.00154 1.87750 A26 1.91596 0.00013 0.00000 0.00379 0.00388 1.91984 A27 1.85175 0.00002 0.00000 -0.00289 -0.00275 1.84900 A28 2.08488 -0.00007 0.00000 0.00125 0.00133 2.08621 A29 2.10083 0.00014 0.00000 -0.00308 -0.00314 2.09769 A30 1.62211 0.00013 0.00000 -0.01228 -0.01237 1.60974 A31 1.46737 0.00004 0.00000 -0.02936 -0.02918 1.43818 A32 2.03094 -0.00008 0.00000 0.00298 0.00298 2.03392 A33 1.73491 -0.00017 0.00000 0.01258 0.01261 1.74752 A34 2.19376 -0.00011 0.00000 0.01580 0.01533 2.20909 A35 1.69857 0.00003 0.00000 -0.00312 -0.00321 1.69536 A36 1.39746 0.00013 0.00000 0.01122 0.01121 1.40867 A37 1.32134 -0.00040 0.00000 -0.01127 -0.01125 1.31009 A38 1.91491 -0.00066 0.00000 0.00369 0.00320 1.91811 A39 1.85742 -0.00070 0.00000 -0.01599 -0.01636 1.84106 A40 2.21049 -0.00047 0.00000 -0.03623 -0.03620 2.17429 A41 0.84992 -0.00030 0.00000 -0.00986 -0.00981 0.84011 A42 0.92504 0.00006 0.00000 -0.01839 -0.01815 0.90689 A43 0.82653 0.00048 0.00000 -0.01336 -0.01324 0.81329 A44 0.82788 0.00052 0.00000 -0.00521 -0.00510 0.82277 A45 1.87576 -0.00012 0.00000 -0.00068 -0.00096 1.87479 A46 1.76319 0.00023 0.00000 0.00094 0.00068 1.76388 A47 1.75853 -0.00005 0.00000 -0.02277 -0.02293 1.73560 A48 2.18463 0.00026 0.00000 0.02322 0.02291 2.20754 A49 1.86377 0.00021 0.00000 0.00355 0.00376 1.86753 A50 2.20343 -0.00012 0.00000 -0.00959 -0.00931 2.19413 A51 2.09809 -0.00009 0.00000 0.00287 0.00244 2.10053 A52 1.87436 0.00015 0.00000 0.00113 0.00088 1.87523 A53 1.72633 0.00011 0.00000 0.02641 0.02638 1.75271 A54 1.86846 -0.00002 0.00000 -0.00159 -0.00171 1.86676 A55 2.19790 0.00002 0.00000 0.00001 0.00005 2.19794 A56 2.09893 0.00004 0.00000 -0.00249 -0.00242 2.09651 A57 1.90337 0.00028 0.00000 -0.00051 -0.00066 1.90271 A58 2.35275 0.00012 0.00000 0.00039 0.00043 2.35318 A59 2.02706 -0.00040 0.00000 0.00015 0.00019 2.02725 A60 1.77607 0.00028 0.00000 -0.02301 -0.02342 1.75265 A61 1.88098 0.00020 0.00000 0.00355 0.00368 1.88467 A62 1.90768 -0.00067 0.00000 -0.00475 -0.00488 1.90280 A63 2.34992 0.00049 0.00000 0.00545 0.00526 2.35518 A64 2.02544 0.00018 0.00000 -0.00068 -0.00036 2.02508 D1 0.01909 -0.00016 0.00000 0.00813 0.00808 0.02718 D2 2.99104 -0.00015 0.00000 0.01237 0.01226 3.00330 D3 -2.95326 -0.00018 0.00000 0.00271 0.00276 -2.95050 D4 0.01868 -0.00016 0.00000 0.00695 0.00694 0.02562 D5 0.59223 -0.00004 0.00000 -0.00139 -0.00135 0.59088 D6 -2.94691 -0.00006 0.00000 0.00258 0.00270 -2.94421 D7 -1.19718 0.00009 0.00000 -0.00899 -0.00894 -1.20612 D8 -1.64100 0.00009 0.00000 -0.00191 -0.00167 -1.64266 D9 -2.71940 -0.00003 0.00000 0.00432 0.00425 -2.71515 D10 0.02464 -0.00004 0.00000 0.00828 0.00830 0.03294 D11 1.77437 0.00010 0.00000 -0.00328 -0.00334 1.77103 D12 1.33056 0.00010 0.00000 0.00379 0.00393 1.33449 D13 -0.60553 0.00003 0.00000 -0.00621 -0.00625 -0.61178 D14 2.94709 0.00005 0.00000 0.00598 0.00590 2.95299 D15 1.19378 0.00001 0.00000 -0.00465 -0.00477 1.18901 D16 1.62284 0.00006 0.00000 0.00367 0.00355 1.62639 D17 2.70621 0.00002 0.00000 -0.01045 -0.01042 2.69579 D18 -0.02435 0.00004 0.00000 0.00175 0.00173 -0.02263 D19 -1.77767 0.00000 0.00000 -0.00888 -0.00894 -1.78661 D20 -1.34861 0.00005 0.00000 -0.00056 -0.00062 -1.34923 D21 0.55171 0.00018 0.00000 -0.00248 -0.00239 0.54932 D22 2.71754 0.00024 0.00000 -0.00542 -0.00544 2.71210 D23 -1.55027 -0.00006 0.00000 -0.00611 -0.00612 -1.55639 D24 -2.98365 0.00018 0.00000 -0.01538 -0.01528 -2.99894 D25 -0.81782 0.00024 0.00000 -0.01833 -0.01833 -0.83616 D26 1.19755 -0.00006 0.00000 -0.01902 -0.01901 1.17854 D27 -1.17222 0.00007 0.00000 -0.01232 -0.01209 -1.18431 D28 0.99361 0.00013 0.00000 -0.01527 -0.01514 0.97846 D29 3.00898 -0.00018 0.00000 -0.01596 -0.01582 2.99316 D30 -1.24384 0.00007 0.00000 -0.02771 -0.02771 -1.27154 D31 0.92199 0.00013 0.00000 -0.03066 -0.03076 0.89123 D32 2.93736 -0.00017 0.00000 -0.03135 -0.03143 2.90593 D33 -1.07383 -0.00033 0.00000 0.02907 0.02914 -1.04469 D34 -3.01312 -0.00040 0.00000 0.02001 0.02008 -2.99304 D35 1.03379 0.00001 0.00000 0.03264 0.03271 1.06650 D36 -0.90550 -0.00006 0.00000 0.02357 0.02366 -0.88184 D37 3.09690 -0.00024 0.00000 0.03240 0.03242 3.12932 D38 1.15761 -0.00031 0.00000 0.02333 0.02337 1.18098 D39 0.03184 -0.00009 0.00000 0.00907 0.00897 0.04081 D40 -2.06365 0.00018 0.00000 0.00679 0.00674 -2.05691 D41 2.19531 -0.00027 0.00000 0.00623 0.00609 2.20140 D42 -2.14222 0.00040 0.00000 0.01562 0.01562 -2.12660 D43 2.04547 0.00067 0.00000 0.01334 0.01338 2.05886 D44 0.02124 0.00022 0.00000 0.01278 0.01274 0.03398 D45 2.11702 -0.00008 0.00000 0.01004 0.01002 2.12704 D46 0.02153 0.00019 0.00000 0.00776 0.00779 0.02932 D47 -2.00270 -0.00027 0.00000 0.00719 0.00715 -1.99555 D48 -0.59412 0.00013 0.00000 -0.00813 -0.00807 -0.60219 D49 2.92952 0.00009 0.00000 -0.01061 -0.01063 2.91889 D50 1.13051 0.00017 0.00000 -0.01475 -0.01475 1.11576 D51 1.23939 0.00004 0.00000 -0.03748 -0.03763 1.20176 D52 1.51222 0.00006 0.00000 0.00136 0.00148 1.51370 D53 -1.24733 0.00002 0.00000 -0.00112 -0.00107 -1.24841 D54 -3.04634 0.00010 0.00000 -0.00526 -0.00520 -3.05154 D55 -2.93746 -0.00003 0.00000 -0.02799 -0.02808 -2.96553 D56 -2.76264 0.00017 0.00000 -0.00090 -0.00061 -2.76325 D57 0.76099 0.00013 0.00000 -0.00338 -0.00316 0.75783 D58 -1.03801 0.00021 0.00000 -0.00752 -0.00728 -1.04529 D59 -0.92913 0.00008 0.00000 -0.03025 -0.03016 -0.95929 D60 -1.48275 0.00074 0.00000 0.00428 0.00425 -1.47851 D61 -0.86442 0.00053 0.00000 -0.02421 -0.02447 -0.88889 D62 -1.40683 0.00042 0.00000 -0.01813 -0.01782 -1.42464 D63 -1.75325 0.00030 0.00000 -0.01508 -0.01453 -1.76778 D64 0.72162 -0.00003 0.00000 -0.00375 -0.00392 0.71770 D65 1.33995 -0.00023 0.00000 -0.03224 -0.03263 1.30731 D66 0.79754 -0.00035 0.00000 -0.02616 -0.02598 0.77156 D67 0.45111 -0.00047 0.00000 -0.02311 -0.02269 0.42842 D68 2.74725 0.00008 0.00000 -0.00517 -0.00529 2.74196 D69 -2.91761 -0.00012 0.00000 -0.03366 -0.03401 -2.95161 D70 2.82317 -0.00023 0.00000 -0.02758 -0.02735 2.79582 D71 2.47675 -0.00035 0.00000 -0.02453 -0.02407 2.45268 D72 2.54249 0.00019 0.00000 0.00238 0.00230 2.54479 D73 0.99514 -0.00002 0.00000 0.03534 0.03542 1.03056 D74 2.94471 0.00026 0.00000 0.03941 0.03952 2.98424 D75 0.43930 0.00025 0.00000 0.00185 0.00179 0.44109 D76 -1.10805 0.00004 0.00000 0.03481 0.03492 -1.07313 D77 0.84153 0.00033 0.00000 0.03888 0.03901 0.88054 D78 -1.62657 0.00036 0.00000 -0.00341 -0.00347 -1.63004 D79 3.10927 0.00015 0.00000 0.02956 0.02966 3.13892 D80 -1.22434 0.00044 0.00000 0.03363 0.03375 -1.19059 D81 -0.61417 0.00035 0.00000 0.00092 0.00104 -0.61313 D82 1.19950 0.00022 0.00000 0.02063 0.02082 1.22031 D83 -1.42674 0.00014 0.00000 0.04253 0.04299 -1.38375 D84 -2.94269 0.00058 0.00000 -0.03365 -0.03373 -2.97643 D85 -1.12903 0.00045 0.00000 -0.01394 -0.01396 -1.14298 D86 2.52792 0.00036 0.00000 0.00796 0.00822 2.53614 D87 2.25566 -0.00017 0.00000 -0.02990 -0.03002 2.22565 D88 -2.21386 -0.00030 0.00000 -0.01019 -0.01024 -2.22410 D89 1.44309 -0.00039 0.00000 0.01170 0.01194 1.45503 D90 0.26351 0.00028 0.00000 0.05925 0.05919 0.32270 D91 1.10819 0.00014 0.00000 0.02067 0.02036 1.12855 D92 2.39530 0.00013 0.00000 0.00856 0.00843 2.40373 D93 0.04721 0.00004 0.00000 -0.03590 -0.03599 0.01122 D94 1.88713 0.00022 0.00000 -0.00642 -0.00664 1.88049 D95 -1.76337 0.00031 0.00000 -0.01535 -0.01548 -1.77886 D96 -0.80005 -0.00049 0.00000 -0.02471 -0.02466 -0.82470 D97 1.03988 -0.00031 0.00000 0.00476 0.00469 1.04457 D98 -2.61063 -0.00022 0.00000 -0.00416 -0.00416 -2.61478 D99 -1.83284 -0.00026 0.00000 -0.03819 -0.03796 -1.87079 D100 0.00709 -0.00008 0.00000 -0.00871 -0.00861 -0.00153 D101 2.63977 0.00001 0.00000 -0.01764 -0.01746 2.62231 D102 1.81847 -0.00025 0.00000 -0.03351 -0.03331 1.78515 D103 -2.62480 -0.00007 0.00000 -0.00404 -0.00397 -2.62877 D104 0.00789 0.00002 0.00000 -0.01296 -0.01281 -0.00493 D105 -1.94703 -0.00013 0.00000 0.00303 0.00323 -1.94380 D106 1.21381 -0.00015 0.00000 0.00204 0.00215 1.21596 D107 0.01170 -0.00009 0.00000 0.00385 0.00371 0.01541 D108 -3.11064 -0.00012 0.00000 0.00286 0.00263 -3.10801 D109 2.68054 -0.00012 0.00000 -0.00488 -0.00479 2.67575 D110 -0.44181 -0.00015 0.00000 -0.00587 -0.00587 -0.44767 D111 1.92036 0.00041 0.00000 0.02191 0.02169 1.94205 D112 -1.21810 0.00006 0.00000 0.00922 0.00912 -1.20898 D113 -0.02362 0.00020 0.00000 0.01082 0.01078 -0.01285 D114 3.12110 -0.00015 0.00000 -0.00187 -0.00179 3.11931 D115 -2.69087 0.00013 0.00000 0.01828 0.01816 -2.67271 D116 0.45385 -0.00023 0.00000 0.00559 0.00559 0.45944 D117 -1.03776 -0.00043 0.00000 -0.03026 -0.02999 -1.06775 D118 0.03086 -0.00026 0.00000 -0.00829 -0.00836 0.02251 D119 2.10136 -0.00015 0.00000 -0.02023 -0.02006 2.08130 D120 -3.11321 0.00002 0.00000 0.00175 0.00157 -3.11163 D121 -0.02647 0.00022 0.00000 0.00288 0.00300 -0.02347 D122 3.09988 0.00024 0.00000 0.00375 0.00393 3.10381 Item Value Threshold Converged? Maximum Force 0.003230 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.111832 0.001800 NO RMS Displacement 0.019375 0.001200 NO Predicted change in Energy=-3.989745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039053 0.713626 -0.984410 2 6 0 1.413272 -0.497920 -0.399350 3 6 0 0.403592 -1.348215 0.056765 4 6 0 -0.835297 -0.775061 0.644490 5 6 0 -1.225459 0.569120 0.045160 6 6 0 -0.320856 1.017711 -1.048632 7 1 0 1.779310 1.328923 -1.515587 8 1 0 2.457826 -0.838468 -0.442725 9 1 0 0.647185 -2.380488 0.358107 10 1 0 -1.688134 -1.500551 0.545529 11 1 0 -0.653193 -0.649129 1.748494 12 1 0 -1.204297 1.357659 0.848744 13 1 0 -2.287680 0.532958 -0.324415 14 1 0 -0.671106 1.864342 -1.661155 15 6 0 -0.689297 -0.550856 -2.518469 16 6 0 -0.297729 -1.774994 -1.936837 17 6 0 -1.544421 -2.527538 -1.628403 18 8 0 -2.655589 -1.749825 -2.007537 19 6 0 -2.175296 -0.549830 -2.570420 20 8 0 -3.022410 0.221499 -2.989685 21 8 0 -1.792339 -3.622279 -1.149283 22 1 0 -0.111010 0.023335 -3.246287 23 1 0 0.631959 -2.313109 -2.139386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396489 0.000000 3 C 2.395630 1.396601 0.000000 4 C 2.895288 2.494488 1.486194 0.000000 5 C 2.491769 2.880810 2.515973 1.522578 0.000000 6 C 1.394971 2.392887 2.710044 2.518997 1.488598 7 H 1.099418 2.171941 3.395874 3.991097 3.470140 8 H 2.171483 1.099521 2.174674 3.468532 3.973150 9 H 3.395506 2.169030 1.102603 2.203898 3.507837 10 H 3.831560 3.393639 2.153467 1.124038 2.178986 11 H 3.491356 2.984356 2.113638 1.125987 2.170937 12 H 2.967802 3.442757 3.245658 2.174023 1.126050 13 H 3.396378 3.842573 3.305610 2.181537 1.125259 14 H 2.169510 3.393681 3.798256 3.508476 2.212786 15 C 2.634283 2.985677 2.908955 3.174255 2.848511 16 C 2.981163 2.631028 2.156025 2.819946 3.206847 17 C 4.194545 3.791816 2.832905 2.956362 3.534380 18 O 4.556947 4.550733 3.712308 3.361083 3.411210 19 C 3.800499 4.194528 3.766987 3.490269 2.999251 20 O 4.556182 5.186779 4.845860 4.357043 3.544032 21 O 5.181123 4.538718 3.383494 3.498600 4.394983 22 H 2.629684 3.271116 3.613325 4.037348 3.517600 23 H 3.265092 2.633076 2.409617 3.502628 4.065648 6 7 8 9 10 6 C 0.000000 7 H 2.173844 0.000000 8 H 3.396116 2.511773 0.000000 9 H 3.803128 4.307223 2.509497 0.000000 10 H 3.279093 4.927200 4.313234 2.502625 0.000000 11 H 3.273030 4.525924 3.809952 2.573279 1.800874 12 H 2.120393 3.806940 4.461167 4.200293 2.914688 13 H 2.151249 4.311944 4.941116 4.191353 2.291597 14 H 1.102108 2.512449 4.310449 4.881997 4.150459 15 C 2.180957 3.260884 3.780981 3.661752 3.359714 16 C 2.930639 3.758437 3.271473 2.554653 2.858442 17 C 3.795002 5.092368 4.502973 2.961584 2.408597 18 O 3.745629 5.421166 5.424594 4.111244 2.741579 19 C 2.865654 4.503476 5.106488 4.460267 3.293986 20 O 3.420531 5.143527 6.135431 5.607493 4.152528 21 O 4.868768 6.115984 5.129593 3.124987 2.717531 22 H 2.421262 2.876317 3.898921 4.398282 4.380345 23 H 3.632075 3.869101 2.896034 2.498448 3.640310 11 12 13 14 15 11 H 0.000000 12 H 2.267260 0.000000 13 H 2.892374 1.797263 0.000000 14 H 4.235985 2.615456 2.484506 0.000000 15 C 4.268248 3.904584 2.922901 2.562909 0.000000 16 C 3.869831 4.288921 3.447673 3.668812 1.410721 17 C 3.965620 4.620249 3.408732 4.477987 2.330391 18 O 4.396464 4.463301 2.859958 4.137676 2.359000 19 C 4.580358 4.033862 2.495917 2.986232 1.486907 20 O 5.368569 4.396582 2.782175 3.161100 2.502397 21 O 4.305158 5.397934 4.265180 5.623361 3.539069 22 H 5.068927 4.443532 3.678987 2.493123 1.092626 23 H 4.419962 5.076938 4.463016 4.402021 2.234940 16 17 18 19 20 16 C 0.000000 17 C 1.488521 0.000000 18 O 2.359054 1.408288 0.000000 19 C 2.329745 2.279633 1.409790 0.000000 20 O 3.538129 3.405106 2.232777 1.219973 0.000000 21 O 2.503310 1.220442 2.233357 3.406792 4.435627 22 H 2.232378 3.343526 3.339683 2.246462 2.929396 23 H 1.093121 2.245821 3.338060 3.342997 4.527876 21 22 23 21 O 0.000000 22 H 4.529326 0.000000 23 H 2.927704 2.690020 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 2.311952 0.678052 -0.691258 2 6 0 2.299137 -0.718298 -0.676328 3 6 0 1.357531 -1.359293 0.131755 4 6 0 0.971891 -0.758748 1.435366 5 6 0 1.028158 0.762773 1.442660 6 6 0 1.404667 1.350338 0.127772 7 1 0 2.906460 1.222639 -1.438725 8 1 0 2.902590 -1.288784 -1.396978 9 1 0 1.197969 -2.446052 0.035702 10 1 0 -0.053370 -1.105546 1.738737 11 1 0 1.683805 -1.159103 2.210441 12 1 0 1.789009 1.105684 2.198639 13 1 0 0.041965 1.183620 1.784008 14 1 0 1.251808 2.435588 0.011545 15 6 0 -0.293310 0.706626 -1.080153 16 6 0 -0.300615 -0.704076 -1.080550 17 6 0 -1.443249 -1.132542 -0.228201 18 8 0 -2.089675 0.010266 0.281109 19 6 0 -1.431236 1.147058 -0.230425 20 8 0 -1.901452 2.226721 0.088258 21 8 0 -1.917388 -2.208867 0.097673 22 1 0 0.068536 1.342800 -1.891437 23 1 0 0.049788 -1.347154 -1.892081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2217976 0.8708001 0.6692859 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8701115132 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.501930546949E-01 A.U. after 14 cycles Convg = 0.7270D-08 -V/T = 0.9997 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 0.000083593 -0.000657185 0.001205461 2 6 -0.000154728 0.000598433 -0.000370023 3 6 0.002922198 -0.000886388 -0.001228449 4 6 -0.001998612 0.001832706 0.000937827 5 6 -0.002476524 0.000078262 -0.001137290 6 6 0.000770864 -0.001240667 -0.001851140 7 1 0.000046229 0.000045032 0.000235916 8 1 -0.000176850 -0.000201650 -0.000366330 9 1 -0.000412093 -0.000251142 -0.000118571 10 1 0.000064434 -0.000124338 0.000149471 11 1 -0.000326863 0.000235115 0.000282000 12 1 0.000645540 -0.000156383 0.000079809 13 1 0.000627498 -0.000712623 -0.000376950 14 1 -0.000626228 0.000071733 0.000696622 15 6 0.001024462 0.001042932 0.000026944 16 6 0.001196645 -0.000523645 0.000888239 17 6 0.000172051 -0.000111981 0.000089187 18 8 -0.001012701 -0.000028371 0.000148317 19 6 0.000489629 -0.000186340 0.000677930 20 8 -0.000620811 0.001060061 0.000262532 21 8 0.000008454 -0.000073761 0.000332985 22 1 -0.000172573 0.000156149 -0.000134534 23 1 -0.000073614 0.000034049 -0.000429954 ------------------------------------------------------------------- Cartesian Forces: Max 0.002922198 RMS 0.000817071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002634040 RMS 0.000290491 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 31 44 46 47 48 49 50 51 52 Eigenvalues --- -0.07434 0.00043 0.00087 0.00450 0.00637 Eigenvalues --- 0.00797 0.00931 0.00981 0.01076 0.01305 Eigenvalues --- 0.01326 0.01571 0.01699 0.01863 0.02332 Eigenvalues --- 0.02360 0.02461 0.02761 0.02835 0.02997 Eigenvalues --- 0.03153 0.03321 0.03387 0.03510 0.03712 Eigenvalues --- 0.03953 0.04172 0.05120 0.05429 0.05520 Eigenvalues --- 0.06042 0.06721 0.07740 0.08909 0.09527 Eigenvalues --- 0.09978 0.11225 0.12654 0.13640 0.17542 Eigenvalues --- 0.20861 0.21426 0.23075 0.25573 0.27143 Eigenvalues --- 0.28096 0.29262 0.30244 0.31608 0.32320 Eigenvalues --- 0.34023 0.34642 0.35167 0.35497 0.35869 Eigenvalues --- 0.37023 0.42345 0.57825 0.63918 0.67405 Eigenvalues --- 0.77441 0.94032 1.215711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 D101 D98 1 0.46082 0.42172 0.18008 0.17721 0.17257 D115 D95 D103 D109 D102 1 -0.15917 0.15762 -0.15617 0.14717 -0.14135 RFO step: Lambda0=1.996135922D-05 Lambda=-4.20217307D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.01241589 RMS(Int)= 0.00019626 Iteration 2 RMS(Cart)= 0.00016203 RMS(Int)= 0.00011964 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63898 -0.00064 0.00000 0.00018 0.00014 2.63912 R2 2.63611 0.00031 0.00000 0.00095 0.00093 2.63705 R3 2.07760 -0.00006 0.00000 -0.00010 -0.00010 2.07750 R4 2.63919 -0.00032 0.00000 -0.00203 -0.00205 2.63714 R5 2.07779 -0.00009 0.00000 -0.00011 -0.00011 2.07768 R6 2.80850 0.00263 0.00000 -0.00070 -0.00070 2.80780 R7 2.08362 0.00011 0.00000 -0.00028 -0.00028 2.08334 R8 4.07430 -0.00054 0.00000 0.02435 0.02427 4.09856 R9 4.55352 -0.00008 0.00000 0.02055 0.02058 4.57409 R10 2.87726 -0.00056 0.00000 -0.00023 -0.00016 2.87709 R11 2.12412 0.00002 0.00000 0.00011 0.00011 2.12424 R12 2.12781 0.00025 0.00000 0.00034 0.00034 2.12814 R13 2.81304 0.00022 0.00000 0.00043 0.00035 2.81339 R14 2.12793 -0.00004 0.00000 0.00028 0.00028 2.12820 R15 2.12643 -0.00111 0.00000 0.00085 0.00085 2.12728 R16 2.08268 -0.00013 0.00000 0.00052 0.00052 2.08320 R17 4.12141 -0.00062 0.00000 -0.02898 -0.02889 4.09252 R18 4.57552 -0.00014 0.00000 -0.00617 -0.00617 4.56935 R19 5.52348 0.00028 0.00000 -0.06124 -0.06123 5.46226 R20 5.40454 -0.00017 0.00000 -0.12820 -0.12805 5.27649 R21 4.71660 -0.00045 0.00000 -0.11364 -0.11360 4.60300 R22 5.25755 -0.00047 0.00000 -0.11414 -0.11391 5.14364 R23 2.66588 0.00062 0.00000 -0.00040 -0.00037 2.66551 R24 2.80985 0.00046 0.00000 0.00248 0.00243 2.81228 R25 2.06476 0.00011 0.00000 0.00017 0.00026 2.06502 R26 2.81290 0.00048 0.00000 -0.00191 -0.00191 2.81099 R27 2.06570 0.00003 0.00000 -0.00094 -0.00094 2.06476 R28 2.66128 0.00076 0.00000 0.00135 0.00129 2.66256 R29 2.30630 0.00020 0.00000 0.00012 0.00012 2.30642 R30 2.66412 0.00045 0.00000 -0.00044 -0.00087 2.66325 R31 2.30541 0.00096 0.00000 0.00159 0.00116 2.30657 A1 2.05968 0.00036 0.00000 0.00039 0.00036 2.06004 A2 2.10310 -0.00025 0.00000 -0.00027 -0.00025 2.10285 A3 2.10849 -0.00012 0.00000 -0.00084 -0.00082 2.10767 A4 2.06155 -0.00005 0.00000 -0.00053 -0.00056 2.06099 A5 2.10221 0.00010 0.00000 -0.00055 -0.00053 2.10169 A6 2.10729 -0.00005 0.00000 0.00098 0.00099 2.10828 A7 2.09094 -0.00019 0.00000 -0.00096 -0.00101 2.08994 A8 2.09386 0.00028 0.00000 0.00549 0.00543 2.09929 A9 1.62452 0.00009 0.00000 -0.00703 -0.00697 1.61755 A10 1.44811 0.00009 0.00000 -0.00785 -0.00783 1.44028 A11 2.02321 -0.00004 0.00000 0.00049 0.00052 2.02373 A12 1.74249 -0.00012 0.00000 0.00008 0.00001 1.74249 A13 2.20664 -0.00009 0.00000 -0.00169 -0.00177 2.20487 A14 1.71050 -0.00010 0.00000 -0.00509 -0.00509 1.70541 A15 1.42352 0.00000 0.00000 0.00011 0.00012 1.42365 A16 1.98058 -0.00019 0.00000 0.00208 0.00200 1.98259 A17 1.92703 0.00005 0.00000 -0.00165 -0.00166 1.92537 A18 1.87135 0.00026 0.00000 -0.00118 -0.00113 1.87022 A19 1.91849 0.00007 0.00000 0.00149 0.00154 1.92003 A20 1.90567 -0.00006 0.00000 -0.00097 -0.00098 1.90469 A21 1.85586 -0.00012 0.00000 0.00004 0.00002 1.85588 A22 1.98183 0.00000 0.00000 -0.00180 -0.00197 1.97986 A23 1.90975 -0.00026 0.00000 -0.00272 -0.00276 1.90699 A24 1.92070 0.00004 0.00000 -0.00086 -0.00064 1.92006 A25 1.87750 -0.00005 0.00000 -0.00005 0.00010 1.87760 A26 1.91984 0.00016 0.00000 0.00634 0.00626 1.92610 A27 1.84900 0.00012 0.00000 -0.00091 -0.00101 1.84799 A28 2.08621 0.00008 0.00000 0.00311 0.00313 2.08934 A29 2.09769 0.00043 0.00000 -0.00068 -0.00076 2.09693 A30 1.60974 -0.00009 0.00000 0.01124 0.01128 1.62103 A31 1.43818 0.00001 0.00000 0.01629 0.01632 1.45450 A32 2.03392 -0.00060 0.00000 -0.00660 -0.00659 2.02733 A33 1.74752 0.00019 0.00000 -0.00625 -0.00637 1.74114 A34 2.20909 0.00020 0.00000 -0.00711 -0.00733 2.20176 A35 1.69536 0.00016 0.00000 0.00597 0.00599 1.70135 A36 1.40867 0.00020 0.00000 0.00031 0.00040 1.40906 A37 1.31009 -0.00004 0.00000 0.00886 0.00873 1.31883 A38 1.91811 0.00000 0.00000 0.02090 0.02077 1.93888 A39 1.84106 0.00001 0.00000 0.01643 0.01629 1.85735 A40 2.17429 0.00022 0.00000 0.01800 0.01775 2.19204 A41 0.84011 0.00018 0.00000 0.01552 0.01569 0.85579 A42 0.90689 0.00027 0.00000 0.01558 0.01576 0.92266 A43 0.81329 0.00027 0.00000 0.02062 0.02085 0.83414 A44 0.82277 -0.00014 0.00000 0.01300 0.01304 0.83582 A45 1.87479 0.00005 0.00000 0.00143 0.00137 1.87616 A46 1.76388 -0.00032 0.00000 -0.00800 -0.00793 1.75594 A47 1.73560 0.00012 0.00000 0.00059 0.00053 1.73613 A48 2.20754 0.00002 0.00000 0.01273 0.01249 2.22003 A49 1.86753 0.00001 0.00000 -0.00087 -0.00095 1.86658 A50 2.19413 -0.00005 0.00000 0.00237 0.00225 2.19638 A51 2.10053 0.00006 0.00000 -0.00446 -0.00427 2.09626 A52 1.87523 -0.00010 0.00000 -0.00120 -0.00125 1.87399 A53 1.75271 -0.00011 0.00000 -0.01480 -0.01483 1.73788 A54 1.86676 -0.00006 0.00000 0.00096 0.00091 1.86766 A55 2.19794 -0.00013 0.00000 0.00143 0.00138 2.19933 A56 2.09651 0.00019 0.00000 0.00575 0.00573 2.10225 A57 1.90271 0.00007 0.00000 0.00033 0.00029 1.90301 A58 2.35318 -0.00010 0.00000 0.00089 0.00090 2.35408 A59 2.02725 0.00003 0.00000 -0.00118 -0.00117 2.02609 A60 1.75265 0.00008 0.00000 0.01238 0.01242 1.76507 A61 1.88467 -0.00014 0.00000 -0.00048 -0.00043 1.88424 A62 1.90280 0.00012 0.00000 -0.00002 0.00009 1.90289 A63 2.35518 -0.00003 0.00000 -0.00280 -0.00255 2.35263 A64 2.02508 -0.00009 0.00000 0.00285 0.00249 2.02757 D1 0.02718 -0.00019 0.00000 -0.01549 -0.01546 0.01172 D2 3.00330 -0.00018 0.00000 -0.01606 -0.01602 2.98727 D3 -2.95050 -0.00014 0.00000 -0.01055 -0.01055 -2.96105 D4 0.02562 -0.00012 0.00000 -0.01113 -0.01111 0.01451 D5 0.59088 0.00032 0.00000 0.00406 0.00400 0.59489 D6 -2.94421 -0.00006 0.00000 -0.00940 -0.00945 -2.95366 D7 -1.20612 0.00014 0.00000 0.00417 0.00417 -1.20195 D8 -1.64266 0.00005 0.00000 0.00161 0.00162 -1.64104 D9 -2.71515 0.00025 0.00000 -0.00083 -0.00087 -2.71602 D10 0.03294 -0.00013 0.00000 -0.01430 -0.01431 0.01862 D11 1.77103 0.00007 0.00000 -0.00073 -0.00070 1.77034 D12 1.33449 -0.00002 0.00000 -0.00329 -0.00325 1.33124 D13 -0.61178 0.00024 0.00000 0.00577 0.00583 -0.60595 D14 2.95299 0.00011 0.00000 -0.00776 -0.00777 2.94522 D15 1.18901 0.00012 0.00000 0.00146 0.00148 1.19049 D16 1.62639 0.00014 0.00000 -0.00149 -0.00147 1.62492 D17 2.69579 0.00021 0.00000 0.00649 0.00655 2.70233 D18 -0.02263 0.00008 0.00000 -0.00703 -0.00705 -0.02968 D19 -1.78661 0.00009 0.00000 0.00218 0.00220 -1.78441 D20 -1.34923 0.00011 0.00000 -0.00076 -0.00075 -1.34998 D21 0.54932 0.00002 0.00000 0.01781 0.01778 0.56710 D22 2.71210 0.00001 0.00000 0.02003 0.02001 2.73210 D23 -1.55639 0.00004 0.00000 0.01855 0.01854 -1.53785 D24 -2.99894 0.00023 0.00000 0.03200 0.03198 -2.96695 D25 -0.83616 0.00021 0.00000 0.03422 0.03421 -0.80195 D26 1.17854 0.00025 0.00000 0.03275 0.03275 1.21129 D27 -1.18431 0.00004 0.00000 0.02633 0.02628 -1.15803 D28 0.97846 0.00002 0.00000 0.02856 0.02851 1.00698 D29 2.99316 0.00006 0.00000 0.02708 0.02705 3.02021 D30 -1.27154 0.00014 0.00000 0.03152 0.03150 -1.24004 D31 0.89123 0.00012 0.00000 0.03374 0.03374 0.92497 D32 2.90593 0.00016 0.00000 0.03227 0.03227 2.93820 D33 -1.04469 0.00011 0.00000 -0.00678 -0.00682 -1.05151 D34 -2.99304 0.00025 0.00000 -0.00136 -0.00140 -2.99443 D35 1.06650 -0.00008 0.00000 -0.00940 -0.00947 1.05703 D36 -0.88184 0.00006 0.00000 -0.00398 -0.00405 -0.88589 D37 3.12932 -0.00018 0.00000 -0.01026 -0.01030 3.11902 D38 1.18098 -0.00004 0.00000 -0.00483 -0.00488 1.17610 D39 0.04081 -0.00011 0.00000 -0.02780 -0.02779 0.01302 D40 -2.05691 0.00014 0.00000 -0.02462 -0.02468 -2.08159 D41 2.20140 0.00012 0.00000 -0.02145 -0.02151 2.17989 D42 -2.12660 -0.00009 0.00000 -0.02830 -0.02827 -2.15488 D43 2.05886 0.00016 0.00000 -0.02512 -0.02516 2.03370 D44 0.03398 0.00014 0.00000 -0.02195 -0.02199 0.01199 D45 2.12704 0.00004 0.00000 -0.02863 -0.02861 2.09843 D46 0.02932 0.00029 0.00000 -0.02545 -0.02549 0.00383 D47 -1.99555 0.00028 0.00000 -0.02228 -0.02233 -2.01788 D48 -0.60219 0.00010 0.00000 0.01952 0.01953 -0.58266 D49 2.91889 0.00025 0.00000 0.03129 0.03129 2.95018 D50 1.11576 0.00013 0.00000 0.02984 0.02984 1.14560 D51 1.20176 0.00033 0.00000 0.04066 0.04054 1.24231 D52 1.51370 -0.00027 0.00000 0.01491 0.01488 1.52858 D53 -1.24841 -0.00012 0.00000 0.02669 0.02663 -1.22177 D54 -3.05154 -0.00023 0.00000 0.02524 0.02519 -3.02635 D55 -2.96553 -0.00003 0.00000 0.03605 0.03589 -2.92964 D56 -2.76325 -0.00007 0.00000 0.01709 0.01700 -2.74624 D57 0.75783 0.00008 0.00000 0.02886 0.02875 0.78659 D58 -1.04529 -0.00004 0.00000 0.02742 0.02731 -1.01799 D59 -0.95929 0.00017 0.00000 0.03823 0.03801 -0.92128 D60 -1.47851 -0.00031 0.00000 -0.01303 -0.01305 -1.49156 D61 -0.88889 -0.00010 0.00000 -0.00219 -0.00187 -0.89076 D62 -1.42464 -0.00022 0.00000 -0.01895 -0.01904 -1.44369 D63 -1.76778 -0.00040 0.00000 -0.03794 -0.03842 -1.80620 D64 0.71770 -0.00018 0.00000 -0.01143 -0.01156 0.70614 D65 1.30731 0.00004 0.00000 -0.00058 -0.00038 1.30694 D66 0.77156 -0.00009 0.00000 -0.01735 -0.01755 0.75401 D67 0.42842 -0.00027 0.00000 -0.03633 -0.03693 0.39149 D68 2.74196 -0.00009 0.00000 -0.00884 -0.00889 2.73307 D69 -2.95161 0.00012 0.00000 0.00200 0.00230 -2.94932 D70 2.79582 0.00000 0.00000 -0.01476 -0.01488 2.78094 D71 2.45268 -0.00018 0.00000 -0.03375 -0.03426 2.41843 D72 2.54479 -0.00014 0.00000 -0.00403 -0.00406 2.54072 D73 1.03056 -0.00021 0.00000 -0.00828 -0.00829 1.02227 D74 2.98424 -0.00032 0.00000 -0.01209 -0.01218 2.97206 D75 0.44109 -0.00023 0.00000 -0.00887 -0.00888 0.43221 D76 -1.07313 -0.00030 0.00000 -0.01312 -0.01311 -1.08624 D77 0.88054 -0.00040 0.00000 -0.01693 -0.01700 0.86354 D78 -1.63004 0.00030 0.00000 -0.00210 -0.00209 -1.63212 D79 3.13892 0.00023 0.00000 -0.00635 -0.00631 3.13261 D80 -1.19059 0.00013 0.00000 -0.01016 -0.01020 -1.20079 D81 -0.61313 -0.00007 0.00000 0.01426 0.01419 -0.59893 D82 1.22031 -0.00010 0.00000 0.01467 0.01461 1.23492 D83 -1.38375 -0.00022 0.00000 -0.01100 -0.01128 -1.39503 D84 -2.97643 0.00009 0.00000 0.00907 0.00921 -2.96721 D85 -1.14298 0.00006 0.00000 0.00947 0.00963 -1.13336 D86 2.53614 -0.00007 0.00000 -0.01620 -0.01626 2.51988 D87 2.22565 -0.00005 0.00000 -0.00420 -0.00415 2.22150 D88 -2.22410 -0.00008 0.00000 -0.00379 -0.00373 -2.22783 D89 1.45503 -0.00021 0.00000 -0.02946 -0.02962 1.42540 D90 0.32270 -0.00029 0.00000 -0.01024 -0.01058 0.31212 D91 1.12855 -0.00013 0.00000 -0.00538 -0.00537 1.12317 D92 2.40373 -0.00002 0.00000 -0.00616 -0.00595 2.39778 D93 0.01122 -0.00019 0.00000 0.00668 0.00672 0.01794 D94 1.88049 -0.00038 0.00000 -0.01010 -0.01012 1.87037 D95 -1.77886 -0.00032 0.00000 0.00749 0.00753 -1.77133 D96 -0.82470 -0.00007 0.00000 -0.00704 -0.00703 -0.83174 D97 1.04457 -0.00027 0.00000 -0.02382 -0.02387 1.02069 D98 -2.61478 -0.00020 0.00000 -0.00623 -0.00623 -2.62101 D99 -1.87079 0.00015 0.00000 0.01548 0.01552 -1.85528 D100 -0.00153 -0.00004 0.00000 -0.00130 -0.00132 -0.00285 D101 2.62231 0.00002 0.00000 0.01629 0.01632 2.63863 D102 1.78515 0.00008 0.00000 0.02283 0.02279 1.80794 D103 -2.62877 -0.00011 0.00000 0.00605 0.00595 -2.62282 D104 -0.00493 -0.00005 0.00000 0.02364 0.02359 0.01867 D105 -1.94380 0.00007 0.00000 0.00498 0.00503 -1.93877 D106 1.21596 -0.00002 0.00000 0.00273 0.00276 1.21873 D107 0.01541 0.00000 0.00000 0.00298 0.00298 0.01839 D108 -3.10801 -0.00010 0.00000 0.00073 0.00071 -3.10730 D109 2.67575 0.00002 0.00000 -0.00156 -0.00156 2.67419 D110 -0.44767 -0.00007 0.00000 -0.00381 -0.00383 -0.45150 D111 1.94205 -0.00010 0.00000 -0.00775 -0.00773 1.93432 D112 -1.20898 -0.00003 0.00000 -0.00280 -0.00275 -1.21173 D113 -0.01285 0.00008 0.00000 -0.00078 -0.00073 -0.01358 D114 3.11931 0.00015 0.00000 0.00418 0.00425 3.12356 D115 -2.67271 0.00013 0.00000 -0.01572 -0.01576 -2.68847 D116 0.45944 0.00020 0.00000 -0.01077 -0.01078 0.44866 D117 -1.06775 0.00002 0.00000 0.00014 0.00034 -1.06742 D118 0.02251 -0.00008 0.00000 0.00264 0.00260 0.02511 D119 2.08130 -0.00003 0.00000 -0.00378 -0.00360 2.07769 D120 -3.11163 -0.00013 0.00000 -0.00128 -0.00134 -3.11297 D121 -0.02347 0.00005 0.00000 -0.00345 -0.00342 -0.02689 D122 3.10381 0.00013 0.00000 -0.00174 -0.00168 3.10213 Item Value Threshold Converged? Maximum Force 0.002634 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.064425 0.001800 NO RMS Displacement 0.012423 0.001200 NO Predicted change in Energy=-1.988869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042673 0.707923 -0.978463 2 6 0 1.415265 -0.505078 -0.395200 3 6 0 0.404807 -1.351816 0.062481 4 6 0 -0.833153 -0.773780 0.646439 5 6 0 -1.235732 0.557067 0.026149 6 6 0 -0.318000 1.007711 -1.056055 7 1 0 1.785415 1.326143 -1.502617 8 1 0 2.458771 -0.848133 -0.442382 9 1 0 0.638842 -2.388134 0.356901 10 1 0 -1.681325 -1.507230 0.567383 11 1 0 -0.643816 -0.625916 1.746682 12 1 0 -1.238389 1.352757 0.823134 13 1 0 -2.293175 0.499936 -0.355648 14 1 0 -0.663048 1.861868 -1.661537 15 6 0 -0.687846 -0.543934 -2.520885 16 6 0 -0.294253 -1.771030 -1.947384 17 6 0 -1.538559 -2.519825 -1.625367 18 8 0 -2.652679 -1.737037 -1.987541 19 6 0 -2.175621 -0.538791 -2.555731 20 8 0 -3.023603 0.238115 -2.964602 21 8 0 -1.785093 -3.613390 -1.142698 22 1 0 -0.120299 0.029019 -3.258276 23 1 0 0.636899 -2.305537 -2.150075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396564 0.000000 3 C 2.394361 1.395515 0.000000 4 C 2.890410 2.492508 1.485826 0.000000 5 C 2.494620 2.886776 2.517246 1.522492 0.000000 6 C 1.395465 2.393631 2.709417 2.517455 1.488784 7 H 1.099363 2.171808 3.395154 3.985601 3.472165 8 H 2.171182 1.099463 2.174247 3.468116 3.980385 9 H 3.395857 2.171264 1.102456 2.203802 3.506798 10 H 3.836236 3.394076 2.151983 1.124097 2.180094 11 H 3.471280 2.973563 2.112599 1.126164 2.170264 12 H 2.977382 3.460891 3.254751 2.172003 1.126195 13 H 3.399859 3.842414 3.298928 2.181328 1.125708 14 H 2.169715 3.394912 3.800042 3.507467 2.208790 15 C 2.634559 2.990505 2.918962 3.178975 2.828385 16 C 2.978487 2.633318 2.168866 2.830696 3.193940 17 C 4.183252 3.781216 2.826614 2.950825 3.505206 18 O 4.544413 4.538881 3.701244 3.343111 3.365353 19 C 3.794665 4.190882 3.764924 3.480134 2.958107 20 O 4.549732 5.182442 4.842014 4.342996 3.498971 21 O 5.166912 4.523566 3.370880 3.488636 4.365857 22 H 2.647822 3.292480 3.634538 4.049623 3.508628 23 H 3.258569 2.631937 2.420506 3.511100 4.054282 6 7 8 9 10 6 C 0.000000 7 H 2.173746 0.000000 8 H 3.395764 2.510972 0.000000 9 H 3.800494 4.309093 2.514477 0.000000 10 H 3.289245 4.932666 4.312127 2.490677 0.000000 11 H 3.260403 4.502182 3.803608 2.584979 1.801079 12 H 2.120737 3.814868 4.484913 4.211370 2.905362 13 H 2.156322 4.316602 4.940224 4.176769 2.292392 14 H 1.102384 2.511420 4.310012 4.881754 4.166029 15 C 2.165667 3.263598 3.783373 3.666445 3.384130 16 C 2.918292 3.757035 3.270460 2.561486 2.884027 17 C 3.775896 5.084814 4.491398 2.947508 2.419480 18 O 3.721832 5.414323 5.413372 4.093220 2.742987 19 C 2.844547 4.502980 5.102894 4.452493 3.306969 20 O 3.399281 5.142748 6.131717 5.598487 4.162073 21 O 4.849169 6.105493 5.113460 3.102501 2.714968 22 H 2.417995 2.897691 3.917941 4.414570 4.408235 23 H 3.617503 3.863598 2.891273 2.508336 3.660059 11 12 13 14 15 11 H 0.000000 12 H 2.263096 0.000000 13 H 2.899607 1.797055 0.000000 14 H 4.219644 2.600731 2.493495 0.000000 15 C 4.268581 3.883683 2.890501 2.554795 0.000000 16 C 3.883246 4.280795 3.418567 3.662740 1.410526 17 C 3.969655 4.591530 3.361635 4.468452 2.330196 18 O 4.383439 4.409869 2.792197 4.125170 2.359771 19 C 4.567797 3.984105 2.435803 2.975000 1.488192 20 O 5.348469 4.333170 2.721895 3.147502 2.502848 21 O 4.309991 5.368984 4.218654 5.613076 3.539055 22 H 5.074703 4.433996 3.656283 2.490681 1.092763 23 H 4.432388 5.073440 4.435762 4.392698 2.235105 16 17 18 19 20 16 C 0.000000 17 C 1.487510 0.000000 18 O 2.359013 1.408968 0.000000 19 C 2.329816 2.279456 1.409332 0.000000 20 O 3.538466 3.406632 2.234604 1.220586 0.000000 21 O 2.502882 1.220505 2.233197 3.406220 4.437040 22 H 2.233578 3.342822 3.338662 2.245067 2.925600 23 H 1.092623 2.248078 3.342295 3.346075 4.531324 21 22 23 21 O 0.000000 22 H 4.529277 0.000000 23 H 2.931097 2.692882 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 -2.309829 -0.686082 -0.679594 2 6 0 -2.305606 0.710351 -0.660864 3 6 0 -1.365842 1.353762 0.145566 4 6 0 -0.968064 0.746661 1.442054 5 6 0 -0.986547 -0.775693 1.433230 6 6 0 -1.383008 -1.355485 0.120547 7 1 0 -2.911182 -1.232090 -1.420437 8 1 0 -2.914638 1.278530 -1.378548 9 1 0 -1.203491 2.440140 0.051569 10 1 0 0.047122 1.117221 1.751371 11 1 0 -1.691997 1.120049 2.219710 12 1 0 -1.721867 -1.142790 2.203204 13 1 0 0.016970 -1.174972 1.750638 14 1 0 -1.232704 -2.441291 0.003564 15 6 0 0.292740 -0.707026 -1.088371 16 6 0 0.292121 0.703494 -1.092292 17 6 0 1.426845 1.141511 -0.236004 18 8 0 2.077874 0.004099 0.281343 19 6 0 1.431183 -1.137939 -0.232230 20 8 0 1.905517 -2.215576 0.089539 21 8 0 1.891021 2.221439 0.092518 22 1 0 -0.055982 -1.349329 -1.900756 23 1 0 -0.071476 1.343508 -1.899761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215111 0.8771731 0.6729604 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3462684595 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.503581648628E-01 A.U. after 19 cycles Convg = 0.4164D-08 -V/T = 0.9997 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 -0.000103899 -0.000824401 0.000838941 2 6 0.000088974 0.000747587 -0.000496317 3 6 0.002462879 -0.001109758 -0.001895328 4 6 -0.002217320 0.001263901 0.001244639 5 6 -0.001748292 -0.000061424 0.000151395 6 6 0.000161752 -0.000241870 -0.001475747 7 1 0.000064260 0.000106977 0.000254962 8 1 -0.000094344 -0.000160018 -0.000183637 9 1 -0.000097138 -0.000075331 -0.000000235 10 1 -0.000065673 0.000017098 0.000014687 11 1 -0.000329966 0.000122517 0.000295976 12 1 0.000555031 -0.000050072 -0.000005310 13 1 0.001061508 -0.000275732 -0.000255940 14 1 -0.000435426 -0.000021397 0.000314021 15 6 0.000564871 0.000892801 -0.000419022 16 6 0.000898711 -0.000298479 0.001355488 17 6 0.000151853 -0.000202771 0.000244796 18 8 -0.000986060 0.000153565 -0.000239734 19 6 -0.000091897 0.000217245 -0.000238167 20 8 0.000088661 -0.000035808 0.000671975 21 8 0.000024729 -0.000135162 0.000216977 22 1 0.000192179 0.000068611 -0.000024983 23 1 -0.000145393 -0.000098080 -0.000369437 ------------------------------------------------------------------- Cartesian Forces: Max 0.002462879 RMS 0.000710230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002756860 RMS 0.000260461 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 32 33 34 39 42 43 44 45 46 47 48 49 50 51 52 53 Eigenvalues --- -0.07500 -0.00093 0.00170 0.00462 0.00637 Eigenvalues --- 0.00716 0.00888 0.00987 0.01093 0.01263 Eigenvalues --- 0.01322 0.01596 0.01679 0.01860 0.02342 Eigenvalues --- 0.02367 0.02477 0.02759 0.02820 0.03013 Eigenvalues --- 0.03169 0.03322 0.03397 0.03513 0.03696 Eigenvalues --- 0.03913 0.04158 0.05123 0.05428 0.05550 Eigenvalues --- 0.06052 0.06727 0.07765 0.08971 0.09535 Eigenvalues --- 0.09964 0.11244 0.12678 0.13657 0.17582 Eigenvalues --- 0.20980 0.21473 0.23114 0.25599 0.27226 Eigenvalues --- 0.28154 0.29264 0.30276 0.31631 0.32321 Eigenvalues --- 0.34032 0.34643 0.35168 0.35506 0.35873 Eigenvalues --- 0.37047 0.42383 0.57848 0.64002 0.67438 Eigenvalues --- 0.77496 0.93935 1.215761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 D101 D98 1 0.45443 0.42576 0.18899 0.17359 0.17161 D103 D115 D109 D95 A48 1 -0.16267 -0.15716 0.15691 0.15603 -0.14267 RFO step: Lambda0=1.947638700D-05 Lambda=-1.08521255D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.02312842 RMS(Int)= 0.00048629 Iteration 2 RMS(Cart)= 0.00039127 RMS(Int)= 0.00023620 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00023620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63912 -0.00054 0.00000 0.00070 0.00071 2.63984 R2 2.63705 0.00022 0.00000 -0.00287 -0.00287 2.63418 R3 2.07750 -0.00002 0.00000 0.00073 0.00073 2.07823 R4 2.63714 0.00003 0.00000 -0.00208 -0.00207 2.63507 R5 2.07768 -0.00003 0.00000 0.00002 0.00002 2.07770 R6 2.80780 0.00276 0.00000 0.01268 0.01295 2.82075 R7 2.08334 0.00005 0.00000 -0.00093 -0.00093 2.08241 R8 4.09856 -0.00056 0.00000 0.00153 0.00120 4.09976 R9 4.57409 -0.00019 0.00000 -0.01881 -0.01844 4.55566 R10 2.87709 -0.00038 0.00000 -0.00037 -0.00030 2.87680 R11 2.12424 0.00004 0.00000 -0.00004 -0.00004 2.12419 R12 2.12814 0.00025 0.00000 -0.00005 -0.00005 2.12809 R13 2.81339 0.00039 0.00000 0.00288 0.00291 2.81631 R14 2.12820 -0.00004 0.00000 -0.00082 -0.00082 2.12738 R15 2.12728 -0.00104 0.00000 -0.00724 -0.00697 2.12031 R16 2.08320 -0.00005 0.00000 -0.00050 -0.00050 2.08270 R17 4.09252 -0.00039 0.00000 0.01550 0.01511 4.10763 R18 4.56935 -0.00002 0.00000 0.02899 0.02922 4.59857 R19 5.46226 0.00019 0.00000 0.00336 0.00257 5.46482 R20 5.27649 0.00006 0.00000 -0.11388 -0.11410 5.16239 R21 4.60300 -0.00007 0.00000 -0.01797 -0.01799 4.58501 R22 5.14364 -0.00040 0.00000 0.01338 0.01365 5.15728 R23 2.66551 0.00062 0.00000 -0.00116 -0.00100 2.66451 R24 2.81228 0.00026 0.00000 -0.00002 0.00020 2.81248 R25 2.06502 0.00014 0.00000 -0.00028 -0.00018 2.06484 R26 2.81099 0.00044 0.00000 0.00234 0.00233 2.81331 R27 2.06476 0.00005 0.00000 -0.00040 -0.00031 2.06445 R28 2.66256 0.00079 0.00000 0.00304 0.00280 2.66536 R29 2.30642 0.00020 0.00000 -0.00009 -0.00009 2.30633 R30 2.66325 0.00025 0.00000 -0.00112 -0.00068 2.66257 R31 2.30657 -0.00018 0.00000 0.00081 0.00115 2.30772 A1 2.06004 0.00040 0.00000 0.00394 0.00385 2.06389 A2 2.10285 -0.00026 0.00000 -0.00356 -0.00354 2.09931 A3 2.10767 -0.00014 0.00000 -0.00070 -0.00065 2.10701 A4 2.06099 -0.00007 0.00000 0.00023 0.00016 2.06115 A5 2.10169 0.00013 0.00000 0.00163 0.00164 2.10333 A6 2.10828 -0.00005 0.00000 -0.00135 -0.00131 2.10697 A7 2.08994 -0.00016 0.00000 -0.00120 -0.00109 2.08885 A8 2.09929 0.00018 0.00000 0.00412 0.00412 2.10340 A9 1.61755 0.00006 0.00000 0.00637 0.00625 1.62380 A10 1.44028 0.00009 0.00000 0.02146 0.02160 1.46188 A11 2.02373 -0.00001 0.00000 -0.00275 -0.00282 2.02091 A12 1.74249 -0.00004 0.00000 -0.00563 -0.00569 1.73680 A13 2.20487 0.00000 0.00000 -0.00680 -0.00732 2.19755 A14 1.70541 -0.00004 0.00000 -0.00116 -0.00109 1.70432 A15 1.42365 -0.00002 0.00000 -0.01449 -0.01438 1.40927 A16 1.98259 -0.00042 0.00000 -0.00370 -0.00389 1.97870 A17 1.92537 0.00017 0.00000 -0.00220 -0.00225 1.92312 A18 1.87022 0.00034 0.00000 0.00485 0.00501 1.87523 A19 1.92003 0.00009 0.00000 0.00028 0.00030 1.92033 A20 1.90469 -0.00001 0.00000 0.00190 0.00199 1.90668 A21 1.85588 -0.00014 0.00000 -0.00077 -0.00080 1.85508 A22 1.97986 0.00021 0.00000 0.00464 0.00454 1.98440 A23 1.90699 -0.00019 0.00000 -0.00110 -0.00105 1.90594 A24 1.92006 -0.00006 0.00000 -0.00436 -0.00428 1.91578 A25 1.87760 -0.00008 0.00000 -0.00583 -0.00574 1.87185 A26 1.92610 -0.00010 0.00000 -0.00445 -0.00471 1.92139 A27 1.84799 0.00022 0.00000 0.01167 0.01183 1.85982 A28 2.08934 -0.00002 0.00000 -0.00093 -0.00081 2.08853 A29 2.09693 0.00033 0.00000 0.01097 0.01094 2.10787 A30 1.62103 -0.00013 0.00000 -0.01145 -0.01157 1.60946 A31 1.45450 -0.00007 0.00000 -0.02399 -0.02388 1.43062 A32 2.02733 -0.00035 0.00000 -0.00781 -0.00786 2.01947 A33 1.74114 0.00019 0.00000 0.00520 0.00509 1.74624 A34 2.20176 0.00022 0.00000 0.00556 0.00504 2.20680 A35 1.70135 0.00009 0.00000 0.00142 0.00157 1.70292 A36 1.40906 0.00012 0.00000 0.01901 0.01920 1.42826 A37 1.31883 0.00015 0.00000 0.01146 0.01157 1.33040 A38 1.93888 0.00014 0.00000 0.03932 0.03945 1.97833 A39 1.85735 0.00017 0.00000 0.01344 0.01294 1.87029 A40 2.19204 0.00024 0.00000 -0.00685 -0.00794 2.18410 A41 0.85579 0.00012 0.00000 0.00875 0.00874 0.86453 A42 0.92266 0.00004 0.00000 -0.00167 -0.00152 0.92113 A43 0.83414 -0.00001 0.00000 0.00941 0.00935 0.84350 A44 0.83582 -0.00016 0.00000 -0.00320 -0.00308 0.83274 A45 1.87616 0.00003 0.00000 -0.00233 -0.00274 1.87342 A46 1.75594 -0.00022 0.00000 -0.02523 -0.02548 1.73046 A47 1.73613 0.00004 0.00000 -0.03402 -0.03404 1.70209 A48 2.22003 0.00002 0.00000 0.02630 0.02602 2.24606 A49 1.86658 -0.00001 0.00000 0.00119 0.00102 1.86760 A50 2.19638 -0.00006 0.00000 0.00299 0.00315 2.19953 A51 2.09626 0.00008 0.00000 0.00468 0.00467 2.10093 A52 1.87399 -0.00002 0.00000 0.00403 0.00345 1.87743 A53 1.73788 -0.00004 0.00000 0.01374 0.01361 1.75149 A54 1.86766 -0.00003 0.00000 -0.00122 -0.00097 1.86669 A55 2.19933 -0.00013 0.00000 -0.00074 -0.00068 2.19865 A56 2.10225 0.00012 0.00000 -0.00051 -0.00071 2.10154 A57 1.90301 -0.00005 0.00000 0.00050 0.00034 1.90335 A58 2.35408 -0.00006 0.00000 -0.00023 -0.00015 2.35393 A59 2.02609 0.00010 0.00000 -0.00028 -0.00020 2.02589 A60 1.76507 0.00000 0.00000 -0.02066 -0.02122 1.74386 A61 1.88424 -0.00008 0.00000 -0.00134 -0.00115 1.88308 A62 1.90289 0.00017 0.00000 0.00116 0.00099 1.90388 A63 2.35263 0.00004 0.00000 -0.00180 -0.00189 2.35074 A64 2.02757 -0.00021 0.00000 0.00081 0.00099 2.02856 D1 0.01172 -0.00011 0.00000 -0.01144 -0.01146 0.00026 D2 2.98727 -0.00010 0.00000 -0.00813 -0.00828 2.97900 D3 -2.96105 -0.00010 0.00000 -0.00928 -0.00915 -2.97020 D4 0.01451 -0.00008 0.00000 -0.00597 -0.00597 0.00854 D5 0.59489 0.00026 0.00000 0.00042 0.00046 0.59535 D6 -2.95366 0.00004 0.00000 0.00485 0.00507 -2.94859 D7 -1.20195 0.00012 0.00000 0.00136 0.00156 -1.20039 D8 -1.64104 0.00005 0.00000 0.00928 0.00955 -1.63149 D9 -2.71602 0.00023 0.00000 -0.00204 -0.00215 -2.71816 D10 0.01862 0.00001 0.00000 0.00239 0.00246 0.02108 D11 1.77034 0.00009 0.00000 -0.00109 -0.00105 1.76928 D12 1.33124 0.00002 0.00000 0.00682 0.00695 1.33818 D13 -0.60595 0.00011 0.00000 0.00551 0.00549 -0.60046 D14 2.94522 0.00009 0.00000 0.00567 0.00556 2.95079 D15 1.19049 0.00007 0.00000 0.00254 0.00239 1.19288 D16 1.62492 0.00011 0.00000 0.01047 0.01008 1.63500 D17 2.70233 0.00008 0.00000 0.00190 0.00201 2.70434 D18 -0.02968 0.00006 0.00000 0.00205 0.00208 -0.02760 D19 -1.78441 0.00004 0.00000 -0.00107 -0.00109 -1.78551 D20 -1.34998 0.00008 0.00000 0.00685 0.00659 -1.34339 D21 0.56710 0.00001 0.00000 0.01078 0.01079 0.57788 D22 2.73210 -0.00006 0.00000 0.00669 0.00658 2.73868 D23 -1.53785 0.00004 0.00000 0.00734 0.00725 -1.53060 D24 -2.96695 0.00007 0.00000 0.01218 0.01228 -2.95467 D25 -0.80195 0.00000 0.00000 0.00809 0.00807 -0.79387 D26 1.21129 0.00011 0.00000 0.00874 0.00874 1.22003 D27 -1.15803 0.00000 0.00000 0.00697 0.00713 -1.15090 D28 1.00698 -0.00007 0.00000 0.00288 0.00292 1.00990 D29 3.02021 0.00004 0.00000 0.00353 0.00359 3.02380 D30 -1.24004 0.00002 0.00000 -0.01424 -0.01410 -1.25414 D31 0.92497 -0.00004 0.00000 -0.01833 -0.01831 0.90666 D32 2.93820 0.00006 0.00000 -0.01769 -0.01764 2.92056 D33 -1.05151 0.00019 0.00000 0.04304 0.04315 -1.00836 D34 -2.99443 0.00025 0.00000 0.03764 0.03759 -2.95684 D35 1.05703 0.00003 0.00000 0.04239 0.04255 1.09958 D36 -0.88589 0.00009 0.00000 0.03698 0.03700 -0.84890 D37 3.11902 0.00000 0.00000 0.03781 0.03794 -3.12623 D38 1.17610 0.00006 0.00000 0.03241 0.03238 1.20848 D39 0.01302 -0.00002 0.00000 -0.01975 -0.01980 -0.00678 D40 -2.08159 0.00007 0.00000 -0.01460 -0.01473 -2.09631 D41 2.17989 -0.00004 0.00000 -0.02557 -0.02595 2.15394 D42 -2.15488 0.00000 0.00000 -0.01434 -0.01422 -2.16910 D43 2.03370 0.00009 0.00000 -0.00919 -0.00915 2.02455 D44 0.01199 -0.00002 0.00000 -0.02016 -0.02038 -0.00838 D45 2.09843 0.00013 0.00000 -0.01467 -0.01458 2.08386 D46 0.00383 0.00022 0.00000 -0.00952 -0.00950 -0.00568 D47 -2.01788 0.00011 0.00000 -0.02048 -0.02073 -2.03861 D48 -0.58266 0.00002 0.00000 0.01669 0.01674 -0.56592 D49 2.95018 0.00008 0.00000 0.00824 0.00817 2.95835 D50 1.14560 -0.00002 0.00000 0.00607 0.00594 1.15154 D51 1.24231 0.00007 0.00000 -0.01491 -0.01493 1.22738 D52 1.52858 -0.00014 0.00000 0.01417 0.01427 1.54285 D53 -1.22177 -0.00008 0.00000 0.00572 0.00570 -1.21607 D54 -3.02635 -0.00018 0.00000 0.00355 0.00347 -3.02288 D55 -2.92964 -0.00009 0.00000 -0.01744 -0.01740 -2.94704 D56 -2.74624 0.00002 0.00000 0.02245 0.02265 -2.72359 D57 0.78659 0.00008 0.00000 0.01401 0.01409 0.80068 D58 -1.01799 -0.00002 0.00000 0.01183 0.01185 -1.00613 D59 -0.92128 0.00007 0.00000 -0.00915 -0.00901 -0.93029 D60 -1.49156 -0.00032 0.00000 -0.00641 -0.00617 -1.49773 D61 -0.89076 -0.00013 0.00000 -0.02139 -0.02185 -0.91261 D62 -1.44369 -0.00022 0.00000 -0.03514 -0.03509 -1.47878 D63 -1.80620 -0.00018 0.00000 -0.05725 -0.05638 -1.86259 D64 0.70614 -0.00016 0.00000 -0.00680 -0.00677 0.69937 D65 1.30694 0.00003 0.00000 -0.02178 -0.02244 1.28449 D66 0.75401 -0.00006 0.00000 -0.03553 -0.03568 0.71832 D67 0.39149 -0.00002 0.00000 -0.05764 -0.05698 0.33451 D68 2.73307 -0.00019 0.00000 -0.00943 -0.00938 2.72369 D69 -2.94932 0.00000 0.00000 -0.02441 -0.02505 -2.97437 D70 2.78094 -0.00009 0.00000 -0.03816 -0.03829 2.74265 D71 2.41843 -0.00005 0.00000 -0.06027 -0.05959 2.35884 D72 2.54072 -0.00017 0.00000 -0.00588 -0.00574 2.53498 D73 1.02227 -0.00014 0.00000 0.04063 0.04064 1.06292 D74 2.97206 -0.00023 0.00000 0.03073 0.03058 3.00264 D75 0.43221 -0.00015 0.00000 -0.00313 -0.00305 0.42916 D76 -1.08624 -0.00012 0.00000 0.04338 0.04333 -1.04291 D77 0.86354 -0.00021 0.00000 0.03349 0.03327 0.89681 D78 -1.63212 0.00014 0.00000 0.00338 0.00350 -1.62862 D79 3.13261 0.00018 0.00000 0.04989 0.04989 -3.10069 D80 -1.20079 0.00009 0.00000 0.04000 0.03982 -1.16097 D81 -0.59893 -0.00016 0.00000 0.00423 0.00416 -0.59478 D82 1.23492 -0.00014 0.00000 0.03163 0.03140 1.26632 D83 -1.39503 -0.00014 0.00000 0.04367 0.04385 -1.35118 D84 -2.96721 -0.00004 0.00000 -0.03933 -0.03964 -3.00686 D85 -1.13336 -0.00003 0.00000 -0.01193 -0.01240 -1.14576 D86 2.51988 -0.00002 0.00000 0.00011 0.00005 2.51993 D87 2.22150 0.00005 0.00000 -0.04980 -0.04985 2.17165 D88 -2.22783 0.00006 0.00000 -0.02240 -0.02261 -2.25044 D89 1.42540 0.00007 0.00000 -0.01035 -0.01015 1.41525 D90 0.31212 -0.00023 0.00000 0.04619 0.04632 0.35844 D91 1.12317 -0.00001 0.00000 0.01828 0.01781 1.14098 D92 2.39778 -0.00002 0.00000 0.00387 0.00387 2.40165 D93 0.01794 -0.00020 0.00000 -0.04931 -0.04937 -0.03143 D94 1.87037 -0.00027 0.00000 -0.03272 -0.03303 1.83734 D95 -1.77133 -0.00032 0.00000 -0.03789 -0.03800 -1.80933 D96 -0.83174 -0.00004 0.00000 -0.03680 -0.03658 -0.86832 D97 1.02069 -0.00011 0.00000 -0.02020 -0.02024 1.00045 D98 -2.62101 -0.00016 0.00000 -0.02538 -0.02521 -2.64622 D99 -1.85528 0.00004 0.00000 -0.02037 -0.01998 -1.87526 D100 -0.00285 -0.00003 0.00000 -0.00378 -0.00364 -0.00649 D101 2.63863 -0.00008 0.00000 -0.00895 -0.00861 2.63003 D102 1.80794 -0.00001 0.00000 -0.03880 -0.03870 1.76923 D103 -2.62282 -0.00008 0.00000 -0.02220 -0.02236 -2.64518 D104 0.01867 -0.00013 0.00000 -0.02738 -0.02733 -0.00866 D105 -1.93877 0.00007 0.00000 0.00955 0.00981 -1.92896 D106 1.21873 -0.00004 0.00000 -0.00459 -0.00458 1.21415 D107 0.01839 0.00001 0.00000 -0.00283 -0.00302 0.01537 D108 -3.10730 -0.00010 0.00000 -0.01697 -0.01740 -3.12470 D109 2.67419 0.00001 0.00000 0.01380 0.01397 2.68816 D110 -0.45150 -0.00010 0.00000 -0.00034 -0.00041 -0.45192 D111 1.93432 0.00000 0.00000 0.01870 0.01809 1.95241 D112 -1.21173 -0.00001 0.00000 0.01556 0.01522 -1.19651 D113 -0.01358 0.00005 0.00000 0.00925 0.00919 -0.00438 D114 3.12356 0.00004 0.00000 0.00611 0.00633 3.12988 D115 -2.68847 0.00018 0.00000 0.01414 0.01381 -2.67466 D116 0.44866 0.00017 0.00000 0.01100 0.01094 0.45961 D117 -1.06742 0.00001 0.00000 -0.03730 -0.03704 -1.10446 D118 0.02511 -0.00005 0.00000 -0.01104 -0.01109 0.01402 D119 2.07769 0.00001 0.00000 -0.03482 -0.03478 2.04291 D120 -3.11297 -0.00004 0.00000 -0.00856 -0.00883 -3.12179 D121 -0.02689 0.00002 0.00000 0.00867 0.00881 -0.01808 D122 3.10213 0.00011 0.00000 0.01982 0.02018 3.12231 Item Value Threshold Converged? Maximum Force 0.002757 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.103418 0.001800 NO RMS Displacement 0.023114 0.001200 NO Predicted change in Energy=-1.895194D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027837 0.718607 -0.980146 2 6 0 1.420104 -0.493483 -0.407074 3 6 0 0.425092 -1.351472 0.060055 4 6 0 -0.818745 -0.784067 0.659227 5 6 0 -1.245413 0.534493 0.029259 6 6 0 -0.334713 1.003581 -1.053170 7 1 0 1.762312 1.347997 -1.503468 8 1 0 2.466361 -0.826182 -0.466186 9 1 0 0.669767 -2.385322 0.352643 10 1 0 -1.656385 -1.530810 0.593824 11 1 0 -0.622557 -0.624810 1.756646 12 1 0 -1.262811 1.334620 0.820985 13 1 0 -2.294026 0.447171 -0.360251 14 1 0 -0.701904 1.852548 -1.652408 15 6 0 -0.667486 -0.555245 -2.531054 16 6 0 -0.303205 -1.781399 -1.937813 17 6 0 -1.566602 -2.498972 -1.613363 18 8 0 -2.662408 -1.702261 -2.005572 19 6 0 -2.154549 -0.520574 -2.580804 20 8 0 -2.981590 0.276353 -2.995808 21 8 0 -1.839819 -3.577575 -1.111881 22 1 0 -0.077081 0.007264 -3.258325 23 1 0 0.615903 -2.339552 -2.130608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396942 0.000000 3 C 2.393856 1.394418 0.000000 4 C 2.890578 2.496774 1.492678 0.000000 5 C 2.494086 2.890000 2.519604 1.522336 0.000000 6 C 1.393946 2.395417 2.713457 2.522355 1.490326 7 H 1.099750 2.170308 3.394097 3.985574 3.472384 8 H 2.172529 1.099472 2.172472 3.472787 3.984240 9 H 3.396898 2.172379 1.101962 2.207641 3.506824 10 H 3.839571 3.397444 2.156298 1.124074 2.180162 11 H 3.466785 2.978488 2.122269 1.126136 2.171589 12 H 2.978357 3.471040 3.262380 2.170759 1.125760 13 H 3.390091 3.831681 3.287153 2.175255 1.122021 14 H 2.174802 3.399652 3.803735 3.508426 2.204694 15 C 2.627191 2.978781 2.922594 3.202051 2.841959 16 C 2.989787 2.640394 2.169500 2.829322 3.181271 17 C 4.181493 3.794408 2.843225 2.943612 3.464575 18 O 4.531004 4.547883 3.731290 3.367984 3.339383 19 C 3.771638 4.183775 3.784056 3.514484 2.958399 20 O 4.509321 5.164213 4.857324 4.377403 3.497424 21 O 5.167009 4.542628 3.385084 3.461661 4.308668 22 H 2.630009 3.259132 3.620771 4.064908 3.528622 23 H 3.293263 2.650524 2.410750 3.501560 4.048414 6 7 8 9 10 6 C 0.000000 7 H 2.172304 0.000000 8 H 3.396851 2.509720 0.000000 9 H 3.803939 4.310043 2.515780 0.000000 10 H 3.298870 4.936968 4.314760 2.489848 0.000000 11 H 3.260303 4.495321 3.810898 2.596291 1.800497 12 H 2.117406 3.815052 4.498066 4.218077 2.901239 13 H 2.151426 4.309560 4.928887 4.161166 2.286756 14 H 1.102117 2.519745 4.315162 4.884799 4.171775 15 C 2.173664 3.253027 3.762723 3.667852 3.419724 16 C 2.922276 3.774670 3.278508 2.560778 2.881506 17 C 3.754896 5.088508 4.514314 2.979839 2.411861 18 O 3.694159 5.397622 5.426001 4.138977 2.792550 19 C 2.822856 4.471466 5.090954 4.478745 3.368532 20 O 3.362834 5.087249 6.106942 5.623970 4.231721 21 O 4.822425 6.114732 5.150754 3.140751 2.670641 22 H 2.433460 2.874101 3.867786 4.395604 4.438347 23 H 3.638829 3.912234 2.912865 2.484257 3.638666 11 12 13 14 15 11 H 0.000000 12 H 2.263792 0.000000 13 H 2.902448 1.801746 0.000000 14 H 4.214885 2.588540 2.485882 0.000000 15 C 4.288500 3.893863 2.891860 2.563332 0.000000 16 C 3.884418 4.270993 3.379141 3.666878 1.409997 17 C 3.969970 4.551348 3.283168 4.436773 2.329944 18 O 4.413181 4.378463 2.731820 4.074920 2.360400 19 C 4.601232 3.976067 2.426281 2.933225 1.488298 20 O 5.381723 4.317642 2.729117 3.079948 2.502524 21 O 4.292900 5.310232 4.119445 5.574340 3.538771 22 H 5.083994 4.450685 3.675213 2.524767 1.092665 23 H 4.425479 5.073559 4.400872 4.420293 2.234099 16 17 18 19 20 16 C 0.000000 17 C 1.488741 0.000000 18 O 2.361502 1.410449 0.000000 19 C 2.330363 2.279404 1.408970 0.000000 20 O 3.539413 3.408192 2.235477 1.221195 0.000000 21 O 2.503916 1.220458 2.234309 3.406177 4.439097 22 H 2.234770 3.347505 3.343019 2.248003 2.928736 23 H 1.092457 2.248619 3.342019 3.344661 4.531389 21 22 23 21 O 0.000000 22 H 4.534924 0.000000 23 H 2.932760 2.694349 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 -2.290109 -0.748299 -0.647242 2 6 0 -2.319863 0.647781 -0.686262 3 6 0 -1.400993 1.346321 0.096119 4 6 0 -0.989054 0.795969 1.421074 5 6 0 -0.953637 -0.725497 1.458413 6 6 0 -1.345088 -1.365534 0.170706 7 1 0 -2.882428 -1.335838 -1.363767 8 1 0 -2.940525 1.172418 -1.426784 9 1 0 -1.265370 2.431991 -0.035209 10 1 0 0.011704 1.211766 1.719635 11 1 0 -1.726899 1.168946 2.185701 12 1 0 -1.669773 -1.093340 2.245290 13 1 0 0.067273 -1.073820 1.767194 14 1 0 -1.160548 -2.449804 0.100241 15 6 0 0.298802 -0.712576 -1.092658 16 6 0 0.287097 0.697340 -1.102173 17 6 0 1.415133 1.146657 -0.240778 18 8 0 2.079982 0.014633 0.274841 19 6 0 1.438989 -1.132610 -0.233252 20 8 0 1.909875 -2.207788 0.103759 21 8 0 1.866417 2.231077 0.090720 22 1 0 -0.057880 -1.363608 -1.894438 23 1 0 -0.073413 1.330609 -1.916093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192844 0.8793833 0.6744381 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4086961103 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.503682179880E-01 A.U. after 15 cycles Convg = 0.3268D-08 -V/T = 0.9997 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 0.000383293 0.000433583 -0.000411510 2 6 -0.000743291 -0.000267605 0.000712319 3 6 -0.001719375 0.001219375 0.001413251 4 6 0.001945610 -0.000437345 -0.001233056 5 6 0.000950852 -0.000456348 -0.000096041 6 6 0.000184188 -0.000809693 0.000582220 7 1 -0.000046610 0.000064742 0.000133332 8 1 -0.000060696 0.000059102 -0.000326164 9 1 0.000016672 -0.000059352 0.000004551 10 1 0.000124829 0.000082891 0.000094828 11 1 0.000173795 -0.000003427 -0.000276908 12 1 -0.000162026 0.000056411 0.000139162 13 1 -0.001354875 0.000272095 -0.000335341 14 1 0.000350071 0.000041063 -0.000150858 15 6 -0.000586308 -0.000581410 -0.000141130 16 6 -0.000046846 0.000209881 -0.000280115 17 6 0.000042590 0.000168374 -0.000479613 18 8 0.000340699 -0.000248379 0.000183131 19 6 -0.000516865 0.001354379 -0.000177079 20 8 0.000713179 -0.001077962 0.000556253 21 8 -0.000008037 0.000128489 0.000051794 22 1 0.000004585 0.000058698 0.000262572 23 1 0.000014566 -0.000207560 -0.000225598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945610 RMS 0.000587525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002214282 RMS 0.000220437 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 27 28 29 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 48 49 51 52 53 54 Eigenvalues --- -0.07365 0.00030 0.00167 0.00419 0.00470 Eigenvalues --- 0.00702 0.00924 0.00978 0.01176 0.01237 Eigenvalues --- 0.01336 0.01556 0.01667 0.01862 0.02319 Eigenvalues --- 0.02375 0.02484 0.02737 0.02827 0.03010 Eigenvalues --- 0.03207 0.03294 0.03413 0.03521 0.03668 Eigenvalues --- 0.03902 0.04160 0.05124 0.05428 0.05566 Eigenvalues --- 0.06061 0.06728 0.07762 0.09003 0.09573 Eigenvalues --- 0.09983 0.11259 0.12705 0.13720 0.17602 Eigenvalues --- 0.21053 0.21567 0.23221 0.25667 0.27294 Eigenvalues --- 0.28209 0.29312 0.30369 0.31710 0.32322 Eigenvalues --- 0.34046 0.34645 0.35170 0.35522 0.35875 Eigenvalues --- 0.37071 0.42397 0.57847 0.64065 0.67466 Eigenvalues --- 0.77542 0.94162 1.215801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 D103 D101 1 0.45899 0.42313 0.19710 -0.16951 0.16937 D109 D98 D115 D110 D102 1 0.16310 0.16026 -0.15512 0.14857 -0.14622 RFO step: Lambda0=6.057709853D-06 Lambda=-1.28503366D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01025642 RMS(Int)= 0.00009833 Iteration 2 RMS(Cart)= 0.00008735 RMS(Int)= 0.00004970 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63984 -0.00014 0.00000 -0.00107 -0.00110 2.63873 R2 2.63418 -0.00027 0.00000 0.00073 0.00071 2.63489 R3 2.07823 -0.00006 0.00000 -0.00099 -0.00099 2.07723 R4 2.63507 -0.00048 0.00000 0.00042 0.00041 2.63548 R5 2.07770 -0.00006 0.00000 0.00012 0.00012 2.07782 R6 2.82075 -0.00221 0.00000 -0.01162 -0.01159 2.80916 R7 2.08241 0.00006 0.00000 0.00107 0.00107 2.08347 R8 4.09976 0.00030 0.00000 -0.01477 -0.01476 4.08500 R9 4.55566 0.00034 0.00000 0.01545 0.01543 4.57109 R10 2.87680 -0.00028 0.00000 -0.00073 -0.00073 2.87607 R11 2.12419 -0.00015 0.00000 -0.00034 -0.00034 2.12385 R12 2.12809 -0.00024 0.00000 0.00011 0.00011 2.12820 R13 2.81631 -0.00022 0.00000 -0.00332 -0.00327 2.81304 R14 2.12738 0.00014 0.00000 0.00094 0.00094 2.12832 R15 2.12031 0.00093 0.00000 0.00916 0.00922 2.12953 R16 2.08270 0.00000 0.00000 0.00046 0.00046 2.08316 R17 4.10763 0.00007 0.00000 0.00213 0.00213 4.10976 R18 4.59857 -0.00010 0.00000 -0.00727 -0.00721 4.59136 R19 5.46482 0.00001 0.00000 -0.05512 -0.05519 5.40964 R20 5.16239 -0.00016 0.00000 -0.03549 -0.03542 5.12697 R21 4.58501 -0.00006 0.00000 -0.08161 -0.08160 4.50340 R22 5.15728 -0.00031 0.00000 -0.11822 -0.11816 5.03912 R23 2.66451 -0.00031 0.00000 0.00123 0.00126 2.66576 R24 2.81248 -0.00003 0.00000 -0.00259 -0.00271 2.80976 R25 2.06484 -0.00009 0.00000 -0.00044 -0.00043 2.06440 R26 2.81331 -0.00033 0.00000 -0.00067 -0.00067 2.81264 R27 2.06445 -0.00002 0.00000 0.00100 0.00103 2.06547 R28 2.66536 -0.00038 0.00000 -0.00264 -0.00264 2.66272 R29 2.30633 -0.00009 0.00000 0.00014 0.00014 2.30647 R30 2.66257 0.00011 0.00000 0.00054 0.00049 2.66306 R31 2.30772 -0.00100 0.00000 -0.00274 -0.00290 2.30482 A1 2.06389 -0.00043 0.00000 -0.00471 -0.00473 2.05916 A2 2.09931 0.00027 0.00000 0.00419 0.00420 2.10350 A3 2.10701 0.00017 0.00000 0.00153 0.00153 2.10854 A4 2.06115 0.00027 0.00000 0.00157 0.00155 2.06270 A5 2.10333 -0.00032 0.00000 -0.00445 -0.00445 2.09888 A6 2.10697 0.00004 0.00000 0.00214 0.00215 2.10912 A7 2.08885 0.00000 0.00000 -0.00328 -0.00329 2.08556 A8 2.10340 -0.00004 0.00000 -0.00397 -0.00398 2.09942 A9 1.62380 -0.00004 0.00000 0.00290 0.00289 1.62669 A10 1.46188 -0.00001 0.00000 0.00061 0.00064 1.46252 A11 2.02091 0.00003 0.00000 0.00329 0.00327 2.02418 A12 1.73680 0.00011 0.00000 0.00681 0.00682 1.74363 A13 2.19755 0.00006 0.00000 0.00622 0.00617 2.20372 A14 1.70432 -0.00003 0.00000 0.00007 0.00007 1.70439 A15 1.40927 -0.00003 0.00000 0.00169 0.00170 1.41097 A16 1.97870 0.00042 0.00000 0.00264 0.00255 1.98124 A17 1.92312 -0.00013 0.00000 0.00474 0.00477 1.92789 A18 1.87523 -0.00023 0.00000 -0.00447 -0.00445 1.87079 A19 1.92033 -0.00012 0.00000 -0.00225 -0.00226 1.91807 A20 1.90668 -0.00007 0.00000 -0.00151 -0.00146 1.90522 A21 1.85508 0.00010 0.00000 0.00062 0.00061 1.85569 A22 1.98440 -0.00027 0.00000 -0.00317 -0.00330 1.98110 A23 1.90594 0.00008 0.00000 0.00058 0.00065 1.90660 A24 1.91578 0.00015 0.00000 0.00517 0.00519 1.92097 A25 1.87185 0.00004 0.00000 0.00568 0.00570 1.87755 A26 1.92139 0.00012 0.00000 -0.00071 -0.00061 1.92077 A27 1.85982 -0.00012 0.00000 -0.00795 -0.00801 1.85181 A28 2.08853 -0.00002 0.00000 0.00632 0.00635 2.09488 A29 2.10787 -0.00023 0.00000 -0.00937 -0.00940 2.09847 A30 1.60946 0.00021 0.00000 0.00621 0.00623 1.61569 A31 1.43062 0.00015 0.00000 0.00729 0.00733 1.43795 A32 2.01947 0.00023 0.00000 0.00608 0.00605 2.02552 A33 1.74624 -0.00008 0.00000 -0.01348 -0.01349 1.73275 A34 2.20680 -0.00008 0.00000 -0.01354 -0.01359 2.19322 A35 1.70292 -0.00008 0.00000 -0.00135 -0.00129 1.70162 A36 1.42826 -0.00011 0.00000 -0.00646 -0.00640 1.42186 A37 1.33040 -0.00019 0.00000 0.00982 0.00973 1.34013 A38 1.97833 -0.00015 0.00000 0.00977 0.00964 1.98796 A39 1.87029 -0.00019 0.00000 0.01507 0.01500 1.88529 A40 2.18410 -0.00027 0.00000 0.02364 0.02370 2.20781 A41 0.86453 -0.00005 0.00000 0.00734 0.00737 0.87190 A42 0.92113 -0.00011 0.00000 0.01535 0.01551 0.93665 A43 0.84350 -0.00013 0.00000 0.01214 0.01214 0.85564 A44 0.83274 0.00016 0.00000 0.00966 0.00969 0.84242 A45 1.87342 -0.00011 0.00000 -0.00004 -0.00013 1.87328 A46 1.73046 0.00010 0.00000 0.00099 0.00101 1.73147 A47 1.70209 -0.00007 0.00000 0.00737 0.00739 1.70948 A48 2.24606 0.00005 0.00000 -0.00173 -0.00177 2.24428 A49 1.86760 0.00010 0.00000 0.00119 0.00118 1.86878 A50 2.19953 -0.00001 0.00000 -0.00316 -0.00313 2.19640 A51 2.10093 -0.00006 0.00000 0.00441 0.00439 2.10531 A52 1.87743 -0.00006 0.00000 -0.00099 -0.00103 1.87641 A53 1.75149 0.00004 0.00000 -0.00151 -0.00149 1.74999 A54 1.86669 -0.00002 0.00000 -0.00113 -0.00117 1.86552 A55 2.19865 0.00010 0.00000 -0.00115 -0.00118 2.19747 A56 2.10154 -0.00011 0.00000 -0.00503 -0.00508 2.09646 A57 1.90335 0.00012 0.00000 0.00014 0.00011 1.90346 A58 2.35393 -0.00003 0.00000 -0.00082 -0.00081 2.35312 A59 2.02589 -0.00009 0.00000 0.00071 0.00072 2.02660 A60 1.74386 -0.00004 0.00000 0.00540 0.00536 1.74922 A61 1.88308 0.00002 0.00000 0.00129 0.00128 1.88436 A62 1.90388 -0.00022 0.00000 -0.00124 -0.00125 1.90263 A63 2.35074 0.00029 0.00000 0.00426 0.00426 2.35500 A64 2.02856 -0.00007 0.00000 -0.00301 -0.00301 2.02555 D1 0.00026 -0.00002 0.00000 -0.00049 -0.00051 -0.00025 D2 2.97900 -0.00006 0.00000 -0.00538 -0.00537 2.97363 D3 -2.97020 -0.00008 0.00000 -0.00718 -0.00722 -2.97742 D4 0.00854 -0.00012 0.00000 -0.01207 -0.01208 -0.00354 D5 0.59535 -0.00005 0.00000 -0.00472 -0.00473 0.59061 D6 -2.94859 -0.00008 0.00000 0.00536 0.00531 -2.94328 D7 -1.20039 -0.00008 0.00000 0.00620 0.00618 -1.19421 D8 -1.63149 -0.00004 0.00000 0.00516 0.00513 -1.62635 D9 -2.71816 0.00002 0.00000 0.00227 0.00227 -2.71590 D10 0.02108 -0.00001 0.00000 0.01234 0.01231 0.03339 D11 1.76928 -0.00001 0.00000 0.01319 0.01318 1.78246 D12 1.33818 0.00003 0.00000 0.01215 0.01214 1.35032 D13 -0.60046 -0.00005 0.00000 -0.00571 -0.00568 -0.60614 D14 2.95079 -0.00001 0.00000 0.00455 0.00455 2.95534 D15 1.19288 0.00006 0.00000 0.00336 0.00338 1.19626 D16 1.63500 0.00002 0.00000 0.00109 0.00107 1.63607 D17 2.70434 0.00002 0.00000 -0.00016 -0.00014 2.70420 D18 -0.02760 0.00006 0.00000 0.01010 0.01008 -0.01752 D19 -1.78551 0.00013 0.00000 0.00890 0.00891 -1.77659 D20 -1.34339 0.00009 0.00000 0.00663 0.00660 -1.33679 D21 0.57788 0.00004 0.00000 0.01919 0.01922 0.59710 D22 2.73868 0.00009 0.00000 0.02181 0.02181 2.76049 D23 -1.53060 0.00002 0.00000 0.02253 0.02253 -1.50807 D24 -2.95467 -0.00001 0.00000 0.00783 0.00785 -2.94682 D25 -0.79387 0.00004 0.00000 0.01045 0.01044 -0.78343 D26 1.22003 -0.00003 0.00000 0.01117 0.01116 1.23120 D27 -1.15090 0.00002 0.00000 0.01252 0.01257 -1.13833 D28 1.00990 0.00007 0.00000 0.01513 0.01516 1.02506 D29 3.02380 0.00000 0.00000 0.01585 0.01588 3.03969 D30 -1.25414 0.00000 0.00000 0.01638 0.01643 -1.23771 D31 0.90666 0.00005 0.00000 0.01899 0.01901 0.92567 D32 2.92056 -0.00002 0.00000 0.01971 0.01974 2.94030 D33 -1.00836 -0.00009 0.00000 -0.01012 -0.01015 -1.01851 D34 -2.95684 -0.00007 0.00000 -0.00793 -0.00793 -2.96477 D35 1.09958 -0.00008 0.00000 -0.01173 -0.01174 1.08784 D36 -0.84890 -0.00006 0.00000 -0.00954 -0.00951 -0.85841 D37 -3.12623 -0.00004 0.00000 -0.00664 -0.00665 -3.13288 D38 1.20848 -0.00002 0.00000 -0.00445 -0.00443 1.20405 D39 -0.00678 -0.00005 0.00000 -0.02475 -0.02477 -0.03155 D40 -2.09631 0.00001 0.00000 -0.03031 -0.03033 -2.12664 D41 2.15394 0.00002 0.00000 -0.02401 -0.02400 2.12994 D42 -2.16910 -0.00010 0.00000 -0.03117 -0.03117 -2.20026 D43 2.02455 -0.00003 0.00000 -0.03673 -0.03672 1.98783 D44 -0.00838 -0.00003 0.00000 -0.03043 -0.03039 -0.03877 D45 2.08386 -0.00012 0.00000 -0.02976 -0.02978 2.05408 D46 -0.00568 -0.00005 0.00000 -0.03532 -0.03533 -0.04101 D47 -2.03861 -0.00004 0.00000 -0.02902 -0.02900 -2.06761 D48 -0.56592 -0.00006 0.00000 0.01734 0.01733 -0.54859 D49 2.95835 0.00007 0.00000 0.01123 0.01116 2.96951 D50 1.15154 0.00014 0.00000 0.01822 0.01816 1.16970 D51 1.22738 0.00008 0.00000 0.02336 0.02327 1.25065 D52 1.54285 -0.00010 0.00000 0.02004 0.02006 1.56290 D53 -1.21607 0.00003 0.00000 0.01394 0.01389 -1.20218 D54 -3.02288 0.00010 0.00000 0.02093 0.02089 -3.00199 D55 -2.94704 0.00004 0.00000 0.02607 0.02600 -2.92104 D56 -2.72359 -0.00015 0.00000 0.01340 0.01340 -2.71019 D57 0.80068 -0.00002 0.00000 0.00730 0.00723 0.80791 D58 -1.00613 0.00005 0.00000 0.01429 0.01423 -0.99190 D59 -0.93029 -0.00001 0.00000 0.01943 0.01934 -0.91095 D60 -1.49773 0.00019 0.00000 0.00217 0.00220 -1.49553 D61 -0.91261 0.00007 0.00000 0.01411 0.01422 -0.89839 D62 -1.47878 0.00007 0.00000 0.00509 0.00520 -1.47357 D63 -1.86259 0.00032 0.00000 -0.00683 -0.00699 -1.86958 D64 0.69937 0.00004 0.00000 0.00129 0.00124 0.70061 D65 1.28449 -0.00009 0.00000 0.01323 0.01325 1.29775 D66 0.71832 -0.00009 0.00000 0.00421 0.00424 0.72256 D67 0.33451 0.00017 0.00000 -0.00770 -0.00796 0.32656 D68 2.72369 0.00009 0.00000 0.00324 0.00324 2.72693 D69 -2.97437 -0.00004 0.00000 0.01518 0.01526 -2.95911 D70 2.74265 -0.00004 0.00000 0.00616 0.00624 2.74889 D71 2.35884 0.00021 0.00000 -0.00575 -0.00595 2.35289 D72 2.53498 0.00012 0.00000 0.00444 0.00443 2.53941 D73 1.06292 0.00005 0.00000 -0.00990 -0.00989 1.05302 D74 3.00264 0.00017 0.00000 -0.00823 -0.00825 2.99439 D75 0.42916 0.00010 0.00000 -0.00145 -0.00145 0.42771 D76 -1.04291 0.00003 0.00000 -0.01580 -0.01577 -1.05868 D77 0.89681 0.00015 0.00000 -0.01412 -0.01412 0.88269 D78 -1.62862 -0.00009 0.00000 -0.00414 -0.00418 -1.63280 D79 -3.10069 -0.00016 0.00000 -0.01849 -0.01850 -3.11918 D80 -1.16097 -0.00004 0.00000 -0.01681 -0.01685 -1.17782 D81 -0.59478 0.00016 0.00000 0.00588 0.00585 -0.58892 D82 1.26632 0.00006 0.00000 -0.00218 -0.00216 1.26416 D83 -1.35118 0.00011 0.00000 -0.00620 -0.00622 -1.35740 D84 -3.00686 0.00009 0.00000 0.01261 0.01255 -2.99430 D85 -1.14576 -0.00001 0.00000 0.00455 0.00454 -1.14122 D86 2.51993 0.00004 0.00000 0.00054 0.00047 2.52040 D87 2.17165 0.00019 0.00000 0.00775 0.00780 2.17945 D88 -2.25044 0.00009 0.00000 -0.00031 -0.00021 -2.25065 D89 1.41525 0.00014 0.00000 -0.00433 -0.00428 1.41097 D90 0.35844 0.00015 0.00000 -0.01865 -0.01872 0.33972 D91 1.14098 -0.00005 0.00000 -0.00457 -0.00461 1.13637 D92 2.40165 -0.00010 0.00000 0.00576 0.00588 2.40753 D93 -0.03143 0.00018 0.00000 0.01279 0.01278 -0.01865 D94 1.83734 0.00020 0.00000 0.01019 0.01018 1.84752 D95 -1.80933 0.00012 0.00000 -0.00595 -0.00597 -1.81529 D96 -0.86832 0.00002 0.00000 0.00039 0.00039 -0.86793 D97 1.00045 0.00004 0.00000 -0.00221 -0.00222 0.99823 D98 -2.64622 -0.00004 0.00000 -0.01835 -0.01836 -2.66458 D99 -1.87526 0.00007 0.00000 0.01121 0.01122 -1.86404 D100 -0.00649 0.00009 0.00000 0.00861 0.00862 0.00213 D101 2.63003 0.00001 0.00000 -0.00753 -0.00753 2.62250 D102 1.76923 0.00000 0.00000 0.00473 0.00473 1.77397 D103 -2.64518 0.00002 0.00000 0.00213 0.00213 -2.64305 D104 -0.00866 -0.00006 0.00000 -0.01401 -0.01402 -0.02268 D105 -1.92896 -0.00005 0.00000 -0.01409 -0.01400 -1.94296 D106 1.21415 0.00007 0.00000 -0.01937 -0.01932 1.19483 D107 0.01537 -0.00010 0.00000 -0.01340 -0.01340 0.00197 D108 -3.12470 0.00003 0.00000 -0.01868 -0.01872 3.13976 D109 2.68816 -0.00002 0.00000 -0.00991 -0.00985 2.67831 D110 -0.45192 0.00011 0.00000 -0.01519 -0.01517 -0.46709 D111 1.95241 -0.00011 0.00000 -0.00325 -0.00328 1.94913 D112 -1.19651 -0.00003 0.00000 0.00202 0.00200 -1.19451 D113 -0.00438 -0.00005 0.00000 -0.00119 -0.00118 -0.00557 D114 3.12988 0.00003 0.00000 0.00408 0.00410 3.13398 D115 -2.67466 -0.00005 0.00000 0.01261 0.01257 -2.66209 D116 0.45961 0.00003 0.00000 0.01787 0.01786 0.47746 D117 -1.10446 -0.00003 0.00000 0.01153 0.01156 -1.09290 D118 0.01402 -0.00001 0.00000 -0.00721 -0.00722 0.00680 D119 2.04291 -0.00009 0.00000 0.00738 0.00740 2.05031 D120 -3.12179 -0.00007 0.00000 -0.01135 -0.01138 -3.13318 D121 -0.01808 0.00007 0.00000 0.01261 0.01261 -0.00547 D122 3.12231 -0.00003 0.00000 0.01680 0.01681 3.13912 Item Value Threshold Converged? Maximum Force 0.002214 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.069689 0.001800 NO RMS Displacement 0.010262 0.001200 NO Predicted change in Energy=-6.442682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035494 0.718491 -0.974982 2 6 0 1.417889 -0.497202 -0.404296 3 6 0 0.417070 -1.352721 0.055547 4 6 0 -0.817022 -0.780085 0.654644 5 6 0 -1.248970 0.532613 0.017015 6 6 0 -0.326839 1.005378 -1.051668 7 1 0 1.773872 1.351516 -1.487203 8 1 0 2.462871 -0.833688 -0.465677 9 1 0 0.661179 -2.387109 0.348830 10 1 0 -1.658445 -1.523633 0.606889 11 1 0 -0.607694 -0.608754 1.747869 12 1 0 -1.291601 1.333134 0.808093 13 1 0 -2.295805 0.438904 -0.389509 14 1 0 -0.681721 1.856415 -1.655819 15 6 0 -0.672024 -0.553975 -2.527809 16 6 0 -0.301374 -1.780575 -1.937862 17 6 0 -1.561757 -2.503874 -1.616045 18 8 0 -2.659574 -1.710571 -2.004502 19 6 0 -2.157979 -0.519765 -2.566920 20 8 0 -2.991169 0.280044 -2.958930 21 8 0 -1.830007 -3.583753 -1.114441 22 1 0 -0.083051 0.010122 -3.254664 23 1 0 0.614739 -2.340002 -2.143852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396358 0.000000 3 C 2.394651 1.394635 0.000000 4 C 2.886733 2.489217 1.486544 0.000000 5 C 2.497475 2.889664 2.516279 1.521948 0.000000 6 C 1.394323 2.391842 2.709235 2.517867 1.488595 7 H 1.099225 2.171905 3.396158 3.980448 3.474313 8 H 2.169344 1.099535 2.174022 3.466366 3.984662 9 H 3.396666 2.170613 1.102526 2.204796 3.504789 10 H 3.845353 3.397041 2.154287 1.123894 2.178020 11 H 3.446094 2.957574 2.113666 1.126195 2.170210 12 H 2.995415 3.487312 3.271039 2.171282 1.126258 13 H 3.393892 3.829887 3.281415 2.182427 1.126901 14 H 2.169616 3.393255 3.799298 3.508230 2.207396 15 C 2.635538 2.979978 2.915107 3.193768 2.826600 16 C 2.993273 2.637183 2.161689 2.826298 3.173377 17 C 4.188115 3.791221 2.834631 2.946542 3.461932 18 O 4.540240 4.545176 3.719892 3.366283 3.332898 19 C 3.777011 4.179029 3.768558 3.499201 2.934368 20 O 4.510244 5.154615 4.834158 4.348414 3.457642 21 O 5.171058 4.536510 3.375756 3.466461 4.308394 22 H 2.636262 3.261104 3.614548 4.055346 3.512299 23 H 3.301161 2.658386 2.418916 3.509254 4.049033 6 7 8 9 10 6 C 0.000000 7 H 2.173129 0.000000 8 H 3.392348 2.508655 0.000000 9 H 3.800860 4.311198 2.514485 0.000000 10 H 3.304524 4.942925 4.314124 2.488542 0.000000 11 H 3.243718 4.469923 3.791932 2.594204 1.800811 12 H 2.120589 3.829602 4.518148 4.226639 2.887244 13 H 2.153178 4.312780 4.926488 4.156350 2.291416 14 H 1.102363 2.512626 4.305989 4.881546 4.183128 15 C 2.174794 3.270500 3.762737 3.662358 3.426309 16 C 2.923614 3.784143 3.271845 2.554086 2.895414 17 C 3.762764 5.099712 4.506717 2.969144 2.431390 18 O 3.704851 5.412894 5.419995 4.125927 2.802956 19 C 2.824026 4.486305 5.085864 4.465000 3.366058 20 O 3.355952 5.100946 6.099447 5.603091 4.212418 21 O 4.829448 6.122400 5.139314 3.127159 2.690074 22 H 2.429642 2.893341 3.869390 4.391556 4.443632 23 H 3.642938 3.924549 2.915621 2.493560 3.660656 11 12 13 14 15 11 H 0.000000 12 H 2.263147 0.000000 13 H 2.918166 1.800646 0.000000 14 H 4.203288 2.591648 2.493621 0.000000 15 C 4.276513 3.882435 2.862656 2.563287 0.000000 16 C 3.879641 4.268021 3.361732 3.667684 1.410661 17 C 3.977140 4.546654 3.271569 4.448389 2.329172 18 O 4.416391 4.364193 2.713075 4.093516 2.358372 19 C 4.585707 3.946462 2.383099 2.942052 1.486863 20 O 5.350222 4.264738 2.666588 3.084898 2.501976 21 O 4.305518 5.306768 4.113911 5.586329 3.538090 22 H 5.067899 4.440377 3.645442 2.514659 1.092435 23 H 4.431372 5.083310 4.389909 4.419151 2.234518 16 17 18 19 20 16 C 0.000000 17 C 1.488386 0.000000 18 O 2.360180 1.409053 0.000000 19 C 2.330738 2.279547 1.409231 0.000000 20 O 3.538888 3.405401 2.232361 1.219661 0.000000 21 O 2.503236 1.220534 2.233652 3.406653 4.436143 22 H 2.233434 3.345418 3.340982 2.249244 2.935552 23 H 1.093002 2.245566 3.337173 3.343682 4.531177 21 22 23 21 O 0.000000 22 H 4.533028 0.000000 23 H 2.929742 2.691448 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 2.306260 0.717681 -0.649609 2 6 0 2.313181 -0.678527 -0.668886 3 6 0 1.378428 -1.352763 0.116384 4 6 0 0.976413 -0.781152 1.428427 5 6 0 0.944493 0.740384 1.443824 6 6 0 1.363236 1.356156 0.154874 7 1 0 2.916308 1.288884 -1.363656 8 1 0 2.928010 -1.219441 -1.402626 9 1 0 1.233050 -2.439235 -0.001966 10 1 0 -0.022411 -1.187916 1.744705 11 1 0 1.721530 -1.142990 2.191440 12 1 0 1.641731 1.118149 2.243580 13 1 0 -0.083771 1.102626 1.729062 14 1 0 1.196865 2.441780 0.060294 15 6 0 -0.290768 0.705414 -1.098336 16 6 0 -0.288761 -0.705246 -1.097742 17 6 0 -1.425515 -1.138847 -0.240376 18 8 0 -2.083234 0.001130 0.262901 19 6 0 -1.424641 1.140700 -0.240654 20 8 0 -1.879630 2.218510 0.104137 21 8 0 -1.884613 -2.217627 0.098984 22 1 0 0.074592 1.345312 -1.904844 23 1 0 0.059954 -1.346088 -1.911604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221527 0.8815858 0.6755261 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6987338013 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.503461109660E-01 A.U. after 19 cycles Convg = 0.4217D-08 -V/T = 0.9997 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 -0.000241491 -0.000498525 0.000924043 2 6 0.001404800 0.000598734 -0.000773504 3 6 0.001494095 -0.001615202 -0.000996652 4 6 -0.002290896 0.000953754 0.001145918 5 6 -0.001725208 0.000458499 -0.000007394 6 6 -0.000029059 -0.000033160 -0.001763484 7 1 0.000073587 -0.000012393 -0.000093742 8 1 -0.000030207 -0.000206622 0.000103551 9 1 -0.000182340 -0.000047644 -0.000044859 10 1 0.000073951 -0.000260297 -0.000103791 11 1 -0.000213238 0.000072573 0.000242568 12 1 0.000279446 -0.000144600 -0.000122334 13 1 0.001301897 0.000194470 0.001055736 14 1 -0.000346279 0.000086988 0.000281900 15 6 0.001045667 0.000833737 0.000316428 16 6 0.000600202 -0.000263200 -0.000075628 17 6 -0.000055457 -0.000299488 0.000415157 18 8 -0.000697475 -0.000484932 0.000552417 19 6 0.001078209 -0.001002028 0.000084267 20 8 -0.001436843 0.001391143 -0.001060385 21 8 -0.000031429 -0.000061158 -0.000081410 22 1 -0.000196413 0.000082863 -0.000111722 23 1 0.000124482 0.000256488 0.000112918 ------------------------------------------------------------------- Cartesian Forces: Max 0.002290896 RMS 0.000744448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002501300 RMS 0.000285043 Search for a saddle point. Step number 55 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 28 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 51 53 54 55 Eigenvalues --- -0.07411 0.00090 0.00125 0.00452 0.00578 Eigenvalues --- 0.00698 0.00929 0.00971 0.01164 0.01234 Eigenvalues --- 0.01335 0.01549 0.01672 0.01861 0.02325 Eigenvalues --- 0.02383 0.02484 0.02733 0.02843 0.03016 Eigenvalues --- 0.03218 0.03297 0.03422 0.03523 0.03667 Eigenvalues --- 0.03899 0.04192 0.05137 0.05427 0.05570 Eigenvalues --- 0.06055 0.06720 0.07772 0.09038 0.09583 Eigenvalues --- 0.09995 0.11252 0.12729 0.13720 0.17625 Eigenvalues --- 0.21166 0.21619 0.23304 0.25694 0.27367 Eigenvalues --- 0.28273 0.29351 0.30339 0.31692 0.32321 Eigenvalues --- 0.34059 0.34648 0.35171 0.35541 0.35880 Eigenvalues --- 0.37086 0.42439 0.57866 0.64087 0.67487 Eigenvalues --- 0.77590 0.94041 1.215861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 D101 D98 1 0.47021 0.41114 0.19891 0.17351 0.16780 D109 D103 D115 D110 D95 1 0.16449 -0.16449 -0.16241 0.15526 0.14855 RFO step: Lambda0=1.577555667D-05 Lambda=-1.56734657D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01256172 RMS(Int)= 0.00014974 Iteration 2 RMS(Cart)= 0.00013216 RMS(Int)= 0.00006288 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63873 0.00006 0.00000 0.00080 0.00081 2.63955 R2 2.63489 0.00059 0.00000 -0.00024 -0.00023 2.63465 R3 2.07723 0.00009 0.00000 0.00062 0.00062 2.07786 R4 2.63548 0.00090 0.00000 -0.00032 -0.00032 2.63516 R5 2.07782 0.00003 0.00000 -0.00016 -0.00016 2.07766 R6 2.80916 0.00250 0.00000 0.00721 0.00729 2.81645 R7 2.08347 -0.00001 0.00000 -0.00056 -0.00056 2.08291 R8 4.08500 -0.00041 0.00000 0.01271 0.01263 4.09763 R9 4.57109 -0.00024 0.00000 0.00614 0.00625 4.57734 R10 2.87607 0.00021 0.00000 0.00021 0.00024 2.87631 R11 2.12385 0.00012 0.00000 0.00022 0.00022 2.12407 R12 2.12820 0.00021 0.00000 -0.00003 -0.00003 2.12817 R13 2.81304 0.00057 0.00000 0.00213 0.00212 2.81515 R14 2.12832 -0.00020 0.00000 -0.00033 -0.00033 2.12799 R15 2.12953 -0.00118 0.00000 -0.00628 -0.00618 2.12336 R16 2.08316 0.00002 0.00000 -0.00031 -0.00031 2.08285 R17 4.10976 -0.00037 0.00000 -0.00361 -0.00367 4.10609 R18 4.59136 -0.00013 0.00000 -0.01065 -0.01063 4.58073 R19 5.40964 0.00034 0.00000 0.03462 0.03442 5.44405 R20 5.12697 0.00025 0.00000 0.07422 0.07422 5.20119 R21 4.50340 0.00009 0.00000 0.04846 0.04849 4.55190 R22 5.03912 0.00058 0.00000 0.03992 0.04007 5.07919 R23 2.66576 0.00048 0.00000 -0.00103 -0.00101 2.66476 R24 2.80976 0.00033 0.00000 0.00239 0.00243 2.81219 R25 2.06440 0.00006 0.00000 -0.00007 -0.00002 2.06438 R26 2.81264 0.00056 0.00000 0.00001 -0.00001 2.81263 R27 2.06547 0.00010 0.00000 -0.00082 -0.00082 2.06465 R28 2.66272 0.00037 0.00000 0.00173 0.00165 2.66438 R29 2.30647 0.00003 0.00000 -0.00004 -0.00004 2.30643 R30 2.66306 0.00053 0.00000 0.00057 0.00051 2.66357 R31 2.30482 0.00165 0.00000 0.00232 0.00225 2.30707 A1 2.05916 0.00054 0.00000 0.00339 0.00337 2.06253 A2 2.10350 -0.00031 0.00000 -0.00284 -0.00284 2.10067 A3 2.10854 -0.00023 0.00000 -0.00121 -0.00120 2.10733 A4 2.06270 -0.00044 0.00000 -0.00160 -0.00162 2.06108 A5 2.09888 0.00045 0.00000 0.00307 0.00307 2.10195 A6 2.10912 -0.00002 0.00000 -0.00140 -0.00139 2.10772 A7 2.08556 0.00002 0.00000 0.00292 0.00289 2.08845 A8 2.09942 0.00004 0.00000 0.00379 0.00377 2.10319 A9 1.62669 0.00004 0.00000 -0.00744 -0.00743 1.61926 A10 1.46252 -0.00006 0.00000 -0.01443 -0.01439 1.44812 A11 2.02418 -0.00003 0.00000 -0.00265 -0.00265 2.02153 A12 1.74363 -0.00014 0.00000 -0.00103 -0.00105 1.74258 A13 2.20372 -0.00007 0.00000 -0.00016 -0.00027 2.20345 A14 1.70439 0.00001 0.00000 -0.00118 -0.00118 1.70321 A15 1.41097 0.00005 0.00000 0.00694 0.00700 1.41797 A16 1.98124 -0.00030 0.00000 0.00022 0.00012 1.98136 A17 1.92789 -0.00001 0.00000 -0.00410 -0.00410 1.92379 A18 1.87079 0.00016 0.00000 0.00184 0.00190 1.87269 A19 1.91807 0.00018 0.00000 0.00226 0.00230 1.92037 A20 1.90522 0.00004 0.00000 0.00010 0.00013 1.90535 A21 1.85569 -0.00007 0.00000 -0.00033 -0.00035 1.85534 A22 1.98110 0.00013 0.00000 0.00047 0.00037 1.98147 A23 1.90660 -0.00008 0.00000 -0.00219 -0.00218 1.90442 A24 1.92097 -0.00012 0.00000 -0.00123 -0.00113 1.91984 A25 1.87755 0.00000 0.00000 -0.00310 -0.00306 1.87450 A26 1.92077 0.00002 0.00000 0.00265 0.00259 1.92337 A27 1.85181 0.00005 0.00000 0.00355 0.00354 1.85535 A28 2.09488 0.00004 0.00000 -0.00458 -0.00456 2.09032 A29 2.09847 0.00028 0.00000 0.00565 0.00562 2.10410 A30 1.61569 -0.00016 0.00000 0.00233 0.00228 1.61798 A31 1.43795 -0.00006 0.00000 0.01030 0.01033 1.44828 A32 2.02552 -0.00034 0.00000 -0.00449 -0.00451 2.02101 A33 1.73275 0.00010 0.00000 0.00522 0.00520 1.73795 A34 2.19322 0.00011 0.00000 0.00496 0.00485 2.19807 A35 1.70162 0.00015 0.00000 0.00172 0.00177 1.70339 A36 1.42186 0.00013 0.00000 -0.00422 -0.00418 1.41768 A37 1.34013 0.00007 0.00000 -0.01019 -0.01020 1.32993 A38 1.98796 0.00003 0.00000 -0.02611 -0.02608 1.96189 A39 1.88529 0.00010 0.00000 -0.01406 -0.01421 1.87108 A40 2.20781 0.00035 0.00000 -0.00582 -0.00624 2.20156 A41 0.87190 0.00013 0.00000 -0.00828 -0.00820 0.86370 A42 0.93665 0.00030 0.00000 -0.00678 -0.00671 0.92994 A43 0.85564 0.00030 0.00000 -0.00943 -0.00940 0.84624 A44 0.84242 -0.00014 0.00000 -0.00529 -0.00528 0.83714 A45 1.87328 0.00014 0.00000 0.00143 0.00140 1.87468 A46 1.73147 -0.00017 0.00000 0.00860 0.00854 1.74000 A47 1.70948 0.00011 0.00000 0.01444 0.01441 1.72388 A48 2.24428 -0.00004 0.00000 -0.01703 -0.01706 2.22722 A49 1.86878 -0.00007 0.00000 -0.00147 -0.00155 1.86723 A50 2.19640 0.00001 0.00000 0.00313 0.00318 2.19958 A51 2.10531 0.00002 0.00000 -0.00434 -0.00429 2.10102 A52 1.87641 0.00005 0.00000 -0.00037 -0.00050 1.87590 A53 1.74999 -0.00021 0.00000 -0.01145 -0.01148 1.73851 A54 1.86552 0.00003 0.00000 0.00147 0.00150 1.86703 A55 2.19747 -0.00014 0.00000 0.00073 0.00070 2.19817 A56 2.09646 0.00016 0.00000 0.00517 0.00509 2.10155 A57 1.90346 -0.00001 0.00000 0.00014 0.00011 1.90356 A58 2.35312 0.00004 0.00000 0.00018 0.00020 2.35332 A59 2.02660 -0.00003 0.00000 -0.00032 -0.00030 2.02630 A60 1.74922 0.00013 0.00000 0.01010 0.00996 1.75918 A61 1.88436 -0.00006 0.00000 -0.00141 -0.00139 1.88297 A62 1.90263 0.00011 0.00000 0.00122 0.00122 1.90385 A63 2.35500 -0.00002 0.00000 -0.00268 -0.00261 2.35239 A64 2.02555 -0.00009 0.00000 0.00148 0.00139 2.02695 D1 -0.00025 -0.00005 0.00000 0.00079 0.00080 0.00054 D2 2.97363 -0.00008 0.00000 0.00106 0.00104 2.97467 D3 -2.97742 0.00005 0.00000 0.00537 0.00539 -2.97203 D4 -0.00354 0.00002 0.00000 0.00563 0.00564 0.00209 D5 0.59061 0.00017 0.00000 0.00562 0.00559 0.59621 D6 -2.94328 0.00003 0.00000 -0.00534 -0.00536 -2.94864 D7 -1.19421 0.00014 0.00000 -0.00109 -0.00105 -1.19526 D8 -1.62635 0.00007 0.00000 -0.00545 -0.00536 -1.63171 D9 -2.71590 0.00007 0.00000 0.00087 0.00082 -2.71507 D10 0.03339 -0.00008 0.00000 -0.01009 -0.01013 0.02326 D11 1.78246 0.00004 0.00000 -0.00584 -0.00581 1.77665 D12 1.35032 -0.00004 0.00000 -0.01020 -0.01012 1.34020 D13 -0.60614 0.00010 0.00000 0.00584 0.00586 -0.60027 D14 2.95534 0.00001 0.00000 -0.00448 -0.00452 2.95082 D15 1.19626 -0.00004 0.00000 0.00077 0.00076 1.19702 D16 1.63607 -0.00001 0.00000 -0.00262 -0.00268 1.63339 D17 2.70420 0.00008 0.00000 0.00512 0.00516 2.70936 D18 -0.01752 -0.00002 0.00000 -0.00519 -0.00521 -0.02273 D19 -1.77659 -0.00006 0.00000 0.00005 0.00006 -1.77653 D20 -1.33679 -0.00004 0.00000 -0.00334 -0.00338 -1.34016 D21 0.59710 -0.00003 0.00000 -0.01918 -0.01918 0.57793 D22 2.76049 -0.00002 0.00000 -0.01921 -0.01924 2.74125 D23 -1.50807 -0.00001 0.00000 -0.02071 -0.02072 -1.52878 D24 -2.94682 0.00008 0.00000 -0.00785 -0.00784 -2.95466 D25 -0.78343 0.00009 0.00000 -0.00789 -0.00790 -0.79133 D26 1.23120 0.00010 0.00000 -0.00938 -0.00938 1.22181 D27 -1.13833 0.00001 0.00000 -0.01056 -0.01055 -1.14888 D28 1.02506 0.00001 0.00000 -0.01060 -0.01061 1.01445 D29 3.03969 0.00002 0.00000 -0.01209 -0.01209 3.02760 D30 -1.23771 0.00009 0.00000 -0.00054 -0.00052 -1.23823 D31 0.92567 0.00010 0.00000 -0.00058 -0.00058 0.92510 D32 2.94030 0.00011 0.00000 -0.00207 -0.00206 2.93824 D33 -1.01851 -0.00005 0.00000 -0.01847 -0.01846 -1.03697 D34 -2.96477 -0.00002 0.00000 -0.01526 -0.01527 -2.98004 D35 1.08784 -0.00004 0.00000 -0.01740 -0.01739 1.07045 D36 -0.85841 -0.00001 0.00000 -0.01418 -0.01420 -0.87261 D37 -3.13288 -0.00010 0.00000 -0.02074 -0.02073 3.12957 D38 1.20405 -0.00007 0.00000 -0.01753 -0.01754 1.18651 D39 -0.03155 0.00009 0.00000 0.02489 0.02487 -0.00668 D40 -2.12664 0.00006 0.00000 0.03007 0.03004 -2.09660 D41 2.12994 0.00012 0.00000 0.02776 0.02767 2.15761 D42 -2.20026 0.00018 0.00000 0.02837 0.02839 -2.17187 D43 1.98783 0.00016 0.00000 0.03356 0.03357 2.02140 D44 -0.03877 0.00021 0.00000 0.03124 0.03120 -0.00757 D45 2.05408 0.00014 0.00000 0.02743 0.02744 2.08152 D46 -0.04101 0.00011 0.00000 0.03262 0.03261 -0.00840 D47 -2.06761 0.00017 0.00000 0.03030 0.03024 -2.03737 D48 -0.54859 -0.00001 0.00000 -0.01838 -0.01836 -0.56695 D49 2.96951 0.00000 0.00000 -0.01007 -0.01012 2.95939 D50 1.16970 -0.00012 0.00000 -0.01360 -0.01367 1.15603 D51 1.25065 0.00003 0.00000 -0.00369 -0.00368 1.24697 D52 1.56290 -0.00003 0.00000 -0.02302 -0.02299 1.53991 D53 -1.20218 -0.00002 0.00000 -0.01471 -0.01475 -1.21694 D54 -3.00199 -0.00015 0.00000 -0.01824 -0.01830 -3.02029 D55 -2.92104 0.00000 0.00000 -0.00833 -0.00831 -2.92935 D56 -2.71019 0.00004 0.00000 -0.01914 -0.01913 -2.72933 D57 0.80791 0.00005 0.00000 -0.01083 -0.01090 0.79701 D58 -0.99190 -0.00008 0.00000 -0.01436 -0.01444 -1.00634 D59 -0.91095 0.00007 0.00000 -0.00445 -0.00445 -0.91541 D60 -1.49553 -0.00021 0.00000 0.00146 0.00157 -1.49396 D61 -0.89839 0.00004 0.00000 0.00517 0.00528 -0.89311 D62 -1.47357 -0.00009 0.00000 0.01641 0.01639 -1.45718 D63 -1.86958 -0.00035 0.00000 0.03258 0.03257 -1.83700 D64 0.70061 -0.00011 0.00000 0.00308 0.00308 0.70369 D65 1.29775 0.00014 0.00000 0.00678 0.00679 1.30453 D66 0.72256 0.00001 0.00000 0.01803 0.01790 0.74046 D67 0.32656 -0.00025 0.00000 0.03419 0.03408 0.36064 D68 2.72693 -0.00008 0.00000 0.00269 0.00274 2.72967 D69 -2.95911 0.00017 0.00000 0.00640 0.00644 -2.95267 D70 2.74889 0.00005 0.00000 0.01764 0.01755 2.76645 D71 2.35289 -0.00022 0.00000 0.03381 0.03374 2.38662 D72 2.53941 -0.00019 0.00000 -0.00167 -0.00162 2.53779 D73 1.05302 -0.00016 0.00000 -0.01845 -0.01843 1.03459 D74 2.99439 -0.00026 0.00000 -0.01621 -0.01628 2.97811 D75 0.42771 -0.00021 0.00000 0.00173 0.00175 0.42946 D76 -1.05868 -0.00018 0.00000 -0.01505 -0.01506 -1.07373 D77 0.88269 -0.00028 0.00000 -0.01281 -0.01291 0.86978 D78 -1.63280 0.00008 0.00000 0.00472 0.00475 -1.62804 D79 -3.11918 0.00011 0.00000 -0.01206 -0.01206 -3.13124 D80 -1.17782 0.00001 0.00000 -0.00982 -0.00991 -1.18772 D81 -0.58892 -0.00018 0.00000 -0.00604 -0.00610 -0.59502 D82 1.26416 -0.00007 0.00000 -0.01634 -0.01651 1.24765 D83 -1.35740 -0.00022 0.00000 -0.02113 -0.02117 -1.37857 D84 -2.99430 0.00005 0.00000 0.01570 0.01569 -2.97861 D85 -1.14122 0.00016 0.00000 0.00539 0.00529 -1.13593 D86 2.52040 0.00001 0.00000 0.00061 0.00062 2.52103 D87 2.17945 -0.00013 0.00000 0.02136 0.02140 2.20085 D88 -2.25065 -0.00003 0.00000 0.01106 0.01100 -2.23966 D89 1.41097 -0.00017 0.00000 0.00627 0.00633 1.41731 D90 0.33972 -0.00035 0.00000 -0.01811 -0.01814 0.32157 D91 1.13637 -0.00006 0.00000 -0.00786 -0.00789 1.12849 D92 2.40753 0.00011 0.00000 -0.00661 -0.00654 2.40099 D93 -0.01865 -0.00010 0.00000 0.01970 0.01968 0.00104 D94 1.84752 -0.00030 0.00000 0.00726 0.00718 1.85470 D95 -1.81529 -0.00013 0.00000 0.02313 0.02310 -1.79220 D96 -0.86793 0.00002 0.00000 0.02116 0.02120 -0.84673 D97 0.99823 -0.00017 0.00000 0.00871 0.00870 1.00693 D98 -2.66458 -0.00001 0.00000 0.02458 0.02462 -2.63996 D99 -1.86404 0.00006 0.00000 0.01006 0.01016 -1.85389 D100 0.00213 -0.00014 0.00000 -0.00239 -0.00235 -0.00022 D101 2.62250 0.00003 0.00000 0.01348 0.01357 2.63607 D102 1.77397 0.00014 0.00000 0.01706 0.01709 1.79106 D103 -2.64305 -0.00006 0.00000 0.00462 0.00459 -2.63846 D104 -0.02268 0.00011 0.00000 0.02049 0.02050 -0.00217 D105 -1.94296 0.00012 0.00000 0.00314 0.00317 -1.93979 D106 1.19483 -0.00003 0.00000 0.01015 0.01012 1.20494 D107 0.00197 0.00018 0.00000 0.00764 0.00760 0.00957 D108 3.13976 0.00003 0.00000 0.01465 0.01454 -3.12888 D109 2.67831 0.00010 0.00000 0.00357 0.00363 2.68193 D110 -0.46709 -0.00004 0.00000 0.01058 0.01057 -0.45651 D111 1.94913 0.00003 0.00000 -0.00814 -0.00827 1.94085 D112 -1.19451 0.00000 0.00000 -0.00923 -0.00930 -1.20381 D113 -0.00557 0.00005 0.00000 -0.00361 -0.00362 -0.00919 D114 3.13398 0.00002 0.00000 -0.00471 -0.00464 3.12934 D115 -2.66209 0.00000 0.00000 -0.01688 -0.01699 -2.67908 D116 0.47746 -0.00003 0.00000 -0.01797 -0.01801 0.45945 D117 -1.09290 0.00009 0.00000 0.01164 0.01173 -1.08116 D118 0.00680 0.00006 0.00000 0.00839 0.00837 0.01517 D119 2.05031 0.00011 0.00000 0.01250 0.01254 2.06285 D120 -3.13318 0.00009 0.00000 0.00926 0.00917 -3.12400 D121 -0.00547 -0.00015 0.00000 -0.00989 -0.00984 -0.01531 D122 3.13912 -0.00003 0.00000 -0.01540 -0.01533 3.12379 Item Value Threshold Converged? Maximum Force 0.002501 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.063249 0.001800 NO RMS Displacement 0.012594 0.001200 NO Predicted change in Energy=-7.385337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037973 0.712591 -0.975563 2 6 0 1.416664 -0.502865 -0.400870 3 6 0 0.411660 -1.352831 0.059629 4 6 0 -0.829091 -0.775756 0.650241 5 6 0 -1.243593 0.546502 0.020528 6 6 0 -0.322349 1.007381 -1.055645 7 1 0 1.779975 1.337898 -1.492713 8 1 0 2.459963 -0.844948 -0.458285 9 1 0 0.646213 -2.389042 0.353163 10 1 0 -1.672435 -1.515711 0.582132 11 1 0 -0.635115 -0.617680 1.748269 12 1 0 -1.259284 1.344418 0.814978 13 1 0 -2.293496 0.472374 -0.372870 14 1 0 -0.676391 1.860242 -1.657413 15 6 0 -0.678302 -0.550475 -2.527941 16 6 0 -0.294889 -1.776438 -1.946158 17 6 0 -1.546547 -2.512137 -1.618479 18 8 0 -2.654848 -1.724360 -1.991267 19 6 0 -2.165987 -0.530558 -2.559190 20 8 0 -3.007319 0.260398 -2.955453 21 8 0 -1.801926 -3.598128 -1.123453 22 1 0 -0.102644 0.021567 -3.259224 23 1 0 0.629849 -2.321533 -2.149709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396787 0.000000 3 C 2.393713 1.394465 0.000000 4 C 2.888658 2.494538 1.490404 0.000000 5 C 2.495060 2.890625 2.519694 1.522076 0.000000 6 C 1.394198 2.394523 2.711680 2.519209 1.489715 7 H 1.099555 2.170836 3.394419 3.983342 3.472488 8 H 2.171534 1.099450 2.172953 3.471526 3.985188 9 H 3.396928 2.172515 1.102230 2.206235 3.507055 10 H 3.839017 3.396274 2.154760 1.124011 2.179914 11 H 3.462384 2.973513 2.118417 1.126179 2.170404 12 H 2.980374 3.471518 3.261558 2.169641 1.126085 13 H 3.394057 3.836295 3.291853 2.179235 1.123633 14 H 2.172801 3.397655 3.802095 3.506718 2.205247 15 C 2.636440 2.985897 2.920156 3.189723 2.831538 16 C 2.985605 2.634258 2.168371 2.833377 3.188093 17 C 4.182338 3.781582 2.827474 2.945650 3.483302 18 O 4.539528 4.538570 3.707786 3.348253 3.346008 19 C 3.784000 4.182643 3.765450 3.485378 2.943775 20 O 4.526459 5.165278 4.835561 4.338125 3.471174 21 O 5.164223 4.523505 3.367641 3.472489 4.335710 22 H 2.644547 3.279256 3.628811 4.055536 3.511993 23 H 3.278886 2.642928 2.422223 3.515346 4.055285 6 7 8 9 10 6 C 0.000000 7 H 2.172564 0.000000 8 H 3.395470 2.509431 0.000000 9 H 3.802439 4.310773 2.516419 0.000000 10 H 3.297126 4.936315 4.313827 2.488225 0.000000 11 H 3.255854 4.490091 3.807892 2.593424 1.800658 12 H 2.119121 3.816094 4.499702 4.216980 2.899181 13 H 2.153563 4.312348 4.933356 4.166139 2.291337 14 H 1.102199 2.516685 4.311922 4.883453 4.171897 15 C 2.172849 3.268146 3.770795 3.665437 3.404781 16 C 2.922912 3.769584 3.266595 2.558874 2.890996 17 C 3.768614 5.089630 4.491958 2.951393 2.418966 18 O 3.711920 5.412360 5.411533 4.103067 2.762435 19 C 2.832826 4.494343 5.090388 4.454687 3.328967 20 O 3.372880 5.120430 6.111367 5.595961 4.177438 21 O 4.837816 6.109887 5.117240 3.104137 2.694855 22 H 2.424017 2.897851 3.893978 4.406946 4.425323 23 H 3.631160 3.891770 2.896642 2.503836 3.662351 11 12 13 14 15 11 H 0.000000 12 H 2.260630 0.000000 13 H 2.904768 1.800288 0.000000 14 H 4.211944 2.592017 2.488223 0.000000 15 C 4.276956 3.886292 2.880868 2.563080 0.000000 16 C 3.886806 4.277110 3.395117 3.668018 1.410128 17 C 3.969215 4.569162 3.319153 4.458293 2.330040 18 O 4.391832 4.386343 2.752349 4.107934 2.360669 19 C 4.572238 3.965180 2.408760 2.957705 1.488147 20 O 5.340728 4.294983 2.687790 3.110890 2.502919 21 O 4.300152 5.336735 4.168214 5.598727 3.538828 22 H 5.076136 4.436989 3.651589 2.505137 1.092424 23 H 4.438185 5.079113 4.416902 4.408612 2.234047 16 17 18 19 20 16 C 0.000000 17 C 1.488380 0.000000 18 O 2.360965 1.409927 0.000000 19 C 2.330029 2.279319 1.409499 0.000000 20 O 3.539019 3.407096 2.234538 1.220850 0.000000 21 O 2.503310 1.220511 2.234185 3.406445 4.438178 22 H 2.234709 3.346126 3.342114 2.247727 2.930266 23 H 1.092567 2.248385 3.342298 3.345440 4.532614 21 22 23 21 O 0.000000 22 H 4.533352 0.000000 23 H 2.931966 2.694010 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 -2.307945 -0.697950 -0.662918 2 6 0 -2.306866 0.698836 -0.663667 3 6 0 -1.369962 1.355160 0.133819 4 6 0 -0.966586 0.760002 1.439338 5 6 0 -0.963735 -0.762071 1.438109 6 6 0 -1.373394 -1.356518 0.135012 7 1 0 -2.916370 -1.253609 -1.390986 8 1 0 -2.915437 1.255822 -1.390439 9 1 0 -1.210840 2.441035 0.031524 10 1 0 0.042919 1.146615 1.747284 11 1 0 -1.695935 1.127788 2.214621 12 1 0 -1.685337 -1.132813 2.219075 13 1 0 0.049368 -1.144693 1.737732 14 1 0 -1.214943 -2.442416 0.032246 15 6 0 0.292164 -0.705114 -1.099031 16 6 0 0.291167 0.705014 -1.098980 17 6 0 1.424683 1.140267 -0.238184 18 8 0 2.078754 0.000671 0.273095 19 6 0 1.426239 -1.139052 -0.238709 20 8 0 1.887219 -2.218640 0.096647 21 8 0 1.884664 2.219537 0.098327 22 1 0 -0.066275 -1.347859 -1.906366 23 1 0 -0.066836 1.346150 -1.907980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201596 0.8806154 0.6751404 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5388631729 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504159249771E-01 A.U. after 19 cycles Convg = 0.5133D-08 -V/T = 0.9997 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 -0.000012124 0.000169036 -0.000132290 2 6 -0.000224910 -0.000045926 0.000122156 3 6 -0.000287000 0.000258037 0.000309255 4 6 0.000363608 -0.000223013 -0.000189901 5 6 0.000278129 -0.000108351 0.000204050 6 6 -0.000073166 -0.000276609 0.000073667 7 1 -0.000004642 0.000030052 0.000045108 8 1 0.000004382 0.000017218 -0.000069416 9 1 0.000019617 -0.000005354 -0.000028398 10 1 0.000011663 0.000019566 -0.000014810 11 1 -0.000004416 -0.000009658 -0.000037545 12 1 0.000036894 0.000092972 -0.000053549 13 1 -0.000299599 0.000083278 0.000023569 14 1 0.000124303 0.000017867 -0.000058296 15 6 -0.000030449 -0.000159469 0.000012987 16 6 -0.000170029 0.000096373 -0.000162361 17 6 -0.000097836 0.000014949 -0.000008405 18 8 0.000296759 -0.000037939 0.000060407 19 6 -0.000345542 0.000540400 -0.000295373 20 8 0.000324936 -0.000477338 0.000222385 21 8 -0.000018900 0.000033513 -0.000017878 22 1 0.000085699 0.000026925 -0.000022341 23 1 0.000022624 -0.000056529 0.000016979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540400 RMS 0.000171327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000485930 RMS 0.000060502 Search for a saddle point. Step number 56 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 31 32 33 34 35 37 38 39 40 42 43 44 45 46 47 48 49 51 52 53 54 55 56 Eigenvalues --- -0.07467 0.00063 0.00215 0.00463 0.00604 Eigenvalues --- 0.00703 0.00936 0.00966 0.01158 0.01221 Eigenvalues --- 0.01335 0.01546 0.01675 0.01865 0.02327 Eigenvalues --- 0.02385 0.02484 0.02724 0.02858 0.03022 Eigenvalues --- 0.03229 0.03298 0.03431 0.03526 0.03677 Eigenvalues --- 0.03898 0.04206 0.05141 0.05432 0.05613 Eigenvalues --- 0.06056 0.06720 0.07787 0.09042 0.09548 Eigenvalues --- 0.09996 0.11276 0.12758 0.13698 0.17669 Eigenvalues --- 0.21236 0.21552 0.23326 0.25711 0.27419 Eigenvalues --- 0.28311 0.29400 0.30333 0.31667 0.32321 Eigenvalues --- 0.34063 0.34649 0.35172 0.35553 0.35884 Eigenvalues --- 0.37093 0.42440 0.57875 0.64067 0.67501 Eigenvalues --- 0.77592 0.94055 1.215911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 D101 D98 1 0.46590 0.41563 0.19638 0.17375 0.16807 D103 D109 D115 D110 D95 1 -0.16669 0.16546 -0.16182 0.15503 0.14912 RFO step: Lambda0=2.021153541D-07 Lambda=-9.37471869D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00412471 RMS(Int)= 0.00002033 Iteration 2 RMS(Cart)= 0.00001792 RMS(Int)= 0.00001033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63955 -0.00001 0.00000 -0.00024 -0.00023 2.63931 R2 2.63465 -0.00017 0.00000 0.00053 0.00053 2.63519 R3 2.07786 -0.00001 0.00000 -0.00028 -0.00028 2.07757 R4 2.63516 -0.00010 0.00000 -0.00012 -0.00012 2.63504 R5 2.07766 0.00000 0.00000 0.00021 0.00021 2.07787 R6 2.81645 -0.00043 0.00000 -0.00254 -0.00253 2.81393 R7 2.08291 0.00000 0.00000 0.00013 0.00013 2.08304 R8 4.09763 0.00008 0.00000 0.00212 0.00211 4.09974 R9 4.57734 0.00005 0.00000 0.00142 0.00143 4.57877 R10 2.87631 0.00000 0.00000 0.00020 0.00021 2.87651 R11 2.12407 -0.00002 0.00000 0.00008 0.00008 2.12416 R12 2.12817 -0.00004 0.00000 -0.00001 -0.00001 2.12816 R13 2.81515 -0.00003 0.00000 -0.00056 -0.00056 2.81459 R14 2.12799 0.00003 0.00000 0.00025 0.00025 2.12824 R15 2.12336 0.00020 0.00000 0.00135 0.00137 2.12473 R16 2.08285 0.00001 0.00000 0.00018 0.00018 2.08303 R17 4.10609 -0.00001 0.00000 -0.00541 -0.00542 4.10067 R18 4.58073 0.00002 0.00000 -0.00261 -0.00261 4.57812 R19 5.44405 0.00002 0.00000 0.01881 0.01879 5.46285 R20 5.20119 -0.00005 0.00000 0.03070 0.03071 5.23190 R21 4.55190 0.00005 0.00000 0.01898 0.01900 4.57089 R22 5.07919 -0.00008 0.00000 0.00597 0.00598 5.08517 R23 2.66476 -0.00011 0.00000 0.00030 0.00030 2.66505 R24 2.81219 0.00000 0.00000 0.00009 0.00009 2.81228 R25 2.06438 0.00005 0.00000 0.00060 0.00061 2.06499 R26 2.81263 -0.00006 0.00000 -0.00063 -0.00064 2.81199 R27 2.06465 0.00001 0.00000 0.00008 0.00008 2.06473 R28 2.66438 -0.00019 0.00000 -0.00055 -0.00056 2.66382 R29 2.30643 -0.00003 0.00000 0.00002 0.00002 2.30645 R30 2.66357 0.00003 0.00000 -0.00040 -0.00043 2.66314 R31 2.30707 -0.00049 0.00000 -0.00030 -0.00032 2.30675 A1 2.06253 -0.00009 0.00000 -0.00189 -0.00189 2.06064 A2 2.10067 0.00006 0.00000 0.00106 0.00107 2.10173 A3 2.10733 0.00003 0.00000 0.00102 0.00102 2.10835 A4 2.06108 0.00008 0.00000 0.00121 0.00121 2.06228 A5 2.10195 -0.00009 0.00000 -0.00150 -0.00150 2.10046 A6 2.10772 0.00001 0.00000 0.00011 0.00011 2.10783 A7 2.08845 0.00000 0.00000 0.00087 0.00086 2.08931 A8 2.10319 0.00000 0.00000 -0.00063 -0.00062 2.10257 A9 1.61926 -0.00004 0.00000 -0.00118 -0.00118 1.61808 A10 1.44812 -0.00001 0.00000 -0.00211 -0.00211 1.44601 A11 2.02153 0.00000 0.00000 0.00032 0.00033 2.02186 A12 1.74258 0.00004 0.00000 -0.00104 -0.00105 1.74153 A13 2.20345 0.00003 0.00000 -0.00099 -0.00099 2.20245 A14 1.70321 0.00000 0.00000 0.00078 0.00078 1.70399 A15 1.41797 -0.00002 0.00000 0.00148 0.00148 1.41945 A16 1.98136 0.00002 0.00000 0.00017 0.00016 1.98152 A17 1.92379 0.00000 0.00000 0.00095 0.00095 1.92474 A18 1.87269 -0.00002 0.00000 0.00079 0.00079 1.87348 A19 1.92037 -0.00001 0.00000 -0.00076 -0.00075 1.91962 A20 1.90535 -0.00001 0.00000 -0.00063 -0.00063 1.90472 A21 1.85534 0.00001 0.00000 -0.00054 -0.00055 1.85479 A22 1.98147 -0.00002 0.00000 -0.00036 -0.00039 1.98108 A23 1.90442 0.00004 0.00000 0.00020 0.00020 1.90462 A24 1.91984 0.00001 0.00000 0.00041 0.00044 1.92027 A25 1.87450 -0.00002 0.00000 -0.00139 -0.00138 1.87311 A26 1.92337 -0.00001 0.00000 0.00138 0.00138 1.92475 A27 1.85535 0.00000 0.00000 -0.00029 -0.00030 1.85505 A28 2.09032 -0.00002 0.00000 -0.00115 -0.00116 2.08917 A29 2.10410 -0.00008 0.00000 -0.00237 -0.00237 2.10173 A30 1.61798 0.00004 0.00000 0.00114 0.00114 1.61912 A31 1.44828 0.00002 0.00000 0.00170 0.00170 1.44998 A32 2.02101 0.00008 0.00000 0.00230 0.00230 2.02331 A33 1.73795 0.00001 0.00000 0.00346 0.00346 1.74141 A34 2.19807 0.00003 0.00000 0.00374 0.00373 2.20180 A35 1.70339 -0.00002 0.00000 -0.00160 -0.00160 1.70180 A36 1.41768 -0.00004 0.00000 -0.00332 -0.00332 1.41436 A37 1.32993 -0.00002 0.00000 -0.00723 -0.00724 1.32269 A38 1.96189 -0.00004 0.00000 -0.01246 -0.01245 1.94943 A39 1.87108 -0.00002 0.00000 -0.00960 -0.00961 1.86147 A40 2.20156 -0.00007 0.00000 -0.00646 -0.00651 2.19505 A41 0.86370 -0.00003 0.00000 -0.00437 -0.00435 0.85934 A42 0.92994 -0.00007 0.00000 -0.00246 -0.00246 0.92748 A43 0.84624 -0.00007 0.00000 -0.00350 -0.00351 0.84273 A44 0.83714 0.00002 0.00000 -0.00231 -0.00231 0.83483 A45 1.87468 -0.00003 0.00000 0.00086 0.00086 1.87554 A46 1.74000 0.00001 0.00000 0.00042 0.00041 1.74041 A47 1.72388 -0.00003 0.00000 0.00393 0.00393 1.72781 A48 2.22722 0.00003 0.00000 -0.00256 -0.00256 2.22466 A49 1.86723 0.00003 0.00000 -0.00021 -0.00021 1.86702 A50 2.19958 0.00000 0.00000 -0.00091 -0.00091 2.19867 A51 2.10102 -0.00003 0.00000 -0.00008 -0.00008 2.10094 A52 1.87590 0.00001 0.00000 -0.00110 -0.00111 1.87479 A53 1.73851 -0.00001 0.00000 -0.00047 -0.00047 1.73804 A54 1.86703 0.00002 0.00000 0.00029 0.00029 1.86732 A55 2.19817 0.00003 0.00000 0.00081 0.00081 2.19899 A56 2.10155 -0.00004 0.00000 -0.00020 -0.00020 2.10135 A57 1.90356 -0.00002 0.00000 -0.00039 -0.00040 1.90317 A58 2.35332 0.00004 0.00000 0.00027 0.00027 2.35359 A59 2.02630 -0.00002 0.00000 0.00012 0.00012 2.02643 A60 1.75918 0.00001 0.00000 0.00369 0.00368 1.76286 A61 1.88297 0.00008 0.00000 0.00072 0.00073 1.88371 A62 1.90385 -0.00011 0.00000 -0.00043 -0.00043 1.90342 A63 2.35239 0.00012 0.00000 0.00055 0.00056 2.35295 A64 2.02695 0.00000 0.00000 -0.00012 -0.00014 2.02681 D1 0.00054 -0.00002 0.00000 0.00188 0.00188 0.00243 D2 2.97467 -0.00002 0.00000 0.00067 0.00068 2.97535 D3 -2.97203 -0.00003 0.00000 0.00050 0.00050 -2.97153 D4 0.00209 -0.00004 0.00000 -0.00071 -0.00070 0.00139 D5 0.59621 0.00002 0.00000 0.00278 0.00277 0.59898 D6 -2.94864 -0.00001 0.00000 -0.00018 -0.00018 -2.94882 D7 -1.19526 -0.00002 0.00000 -0.00173 -0.00173 -1.19699 D8 -1.63171 -0.00002 0.00000 -0.00240 -0.00239 -1.63410 D9 -2.71507 0.00003 0.00000 0.00417 0.00416 -2.71091 D10 0.02326 0.00001 0.00000 0.00121 0.00121 0.02447 D11 1.77665 -0.00001 0.00000 -0.00035 -0.00034 1.77631 D12 1.34020 -0.00001 0.00000 -0.00101 -0.00101 1.33919 D13 -0.60027 -0.00002 0.00000 0.00050 0.00051 -0.59977 D14 2.95082 -0.00003 0.00000 -0.00116 -0.00115 2.94966 D15 1.19702 0.00000 0.00000 -0.00126 -0.00126 1.19576 D16 1.63339 0.00001 0.00000 -0.00174 -0.00174 1.63164 D17 2.70936 0.00000 0.00000 0.00187 0.00188 2.71124 D18 -0.02273 -0.00001 0.00000 0.00022 0.00022 -0.02251 D19 -1.77653 0.00002 0.00000 0.00011 0.00011 -1.77642 D20 -1.34016 0.00003 0.00000 -0.00037 -0.00037 -1.34054 D21 0.57793 -0.00001 0.00000 -0.00809 -0.00810 0.56983 D22 2.74125 -0.00001 0.00000 -0.00823 -0.00824 2.73302 D23 -1.52878 -0.00001 0.00000 -0.00795 -0.00795 -1.53673 D24 -2.95466 -0.00001 0.00000 -0.00673 -0.00673 -2.96140 D25 -0.79133 -0.00001 0.00000 -0.00687 -0.00687 -0.79821 D26 1.22181 0.00000 0.00000 -0.00659 -0.00659 1.21523 D27 -1.14888 0.00001 0.00000 -0.00630 -0.00630 -1.15518 D28 1.01445 0.00001 0.00000 -0.00644 -0.00644 1.00801 D29 3.02760 0.00001 0.00000 -0.00616 -0.00616 3.02144 D30 -1.23823 -0.00002 0.00000 -0.00503 -0.00503 -1.24326 D31 0.92510 -0.00001 0.00000 -0.00516 -0.00516 0.91993 D32 2.93824 -0.00001 0.00000 -0.00488 -0.00488 2.93337 D33 -1.03697 0.00003 0.00000 -0.00310 -0.00310 -1.04007 D34 -2.98004 0.00001 0.00000 -0.00289 -0.00289 -2.98292 D35 1.07045 0.00002 0.00000 -0.00265 -0.00265 1.06780 D36 -0.87261 0.00000 0.00000 -0.00244 -0.00244 -0.87505 D37 3.12957 0.00003 0.00000 -0.00235 -0.00235 3.12722 D38 1.18651 0.00001 0.00000 -0.00214 -0.00214 1.18437 D39 -0.00668 0.00001 0.00000 0.01182 0.01182 0.00513 D40 -2.09660 0.00003 0.00000 0.01368 0.01368 -2.08292 D41 2.15761 -0.00001 0.00000 0.01368 0.01368 2.17129 D42 -2.17187 0.00000 0.00000 0.01103 0.01103 -2.16084 D43 2.02140 0.00002 0.00000 0.01289 0.01289 2.03429 D44 -0.00757 -0.00002 0.00000 0.01289 0.01289 0.00532 D45 2.08152 0.00001 0.00000 0.01248 0.01248 2.09400 D46 -0.00840 0.00002 0.00000 0.01435 0.01434 0.00595 D47 -2.03737 -0.00001 0.00000 0.01435 0.01435 -2.02302 D48 -0.56695 -0.00005 0.00000 -0.01041 -0.01041 -0.57736 D49 2.95939 0.00001 0.00000 -0.00659 -0.00658 2.95281 D50 1.15603 0.00000 0.00000 -0.00727 -0.00727 1.14876 D51 1.24697 -0.00002 0.00000 -0.00609 -0.00609 1.24088 D52 1.53991 -0.00003 0.00000 -0.01135 -0.01135 1.52856 D53 -1.21694 0.00003 0.00000 -0.00752 -0.00752 -1.22446 D54 -3.02029 0.00002 0.00000 -0.00821 -0.00822 -3.02851 D55 -2.92935 0.00000 0.00000 -0.00703 -0.00703 -2.93638 D56 -2.72933 -0.00005 0.00000 -0.01175 -0.01176 -2.74109 D57 0.79701 0.00001 0.00000 -0.00793 -0.00793 0.78908 D58 -1.00634 0.00001 0.00000 -0.00861 -0.00863 -1.01497 D59 -0.91541 -0.00002 0.00000 -0.00743 -0.00744 -0.92285 D60 -1.49396 0.00002 0.00000 0.00077 0.00077 -1.49318 D61 -0.89311 -0.00001 0.00000 -0.00073 -0.00069 -0.89380 D62 -1.45718 -0.00002 0.00000 0.00485 0.00484 -1.45235 D63 -1.83700 0.00010 0.00000 0.01099 0.01096 -1.82604 D64 0.70369 0.00000 0.00000 0.00159 0.00158 0.70527 D65 1.30453 -0.00003 0.00000 0.00009 0.00012 1.30465 D66 0.74046 -0.00004 0.00000 0.00567 0.00564 0.74611 D67 0.36064 0.00008 0.00000 0.01181 0.01177 0.37241 D68 2.72967 -0.00004 0.00000 0.00048 0.00048 2.73015 D69 -2.95267 -0.00007 0.00000 -0.00102 -0.00099 -2.95366 D70 2.76645 -0.00007 0.00000 0.00456 0.00454 2.77098 D71 2.38662 0.00005 0.00000 0.01070 0.01067 2.39729 D72 2.53779 0.00003 0.00000 0.00154 0.00154 2.53933 D73 1.03459 0.00004 0.00000 -0.00230 -0.00229 1.03229 D74 2.97811 0.00007 0.00000 -0.00209 -0.00210 2.97601 D75 0.42946 0.00003 0.00000 0.00193 0.00192 0.43139 D76 -1.07373 0.00005 0.00000 -0.00191 -0.00191 -1.07564 D77 0.86978 0.00007 0.00000 -0.00170 -0.00171 0.86807 D78 -1.62804 -0.00005 0.00000 -0.00088 -0.00088 -1.62893 D79 -3.13124 -0.00004 0.00000 -0.00472 -0.00472 -3.13596 D80 -1.18772 -0.00001 0.00000 -0.00451 -0.00452 -1.19224 D81 -0.59502 0.00002 0.00000 -0.00309 -0.00310 -0.59812 D82 1.24765 0.00001 0.00000 -0.00523 -0.00524 1.24241 D83 -1.37857 0.00002 0.00000 -0.00626 -0.00627 -1.38484 D84 -2.97861 0.00002 0.00000 0.00324 0.00323 -2.97538 D85 -1.13593 0.00001 0.00000 0.00110 0.00108 -1.13485 D86 2.52103 0.00003 0.00000 0.00007 0.00006 2.52109 D87 2.20085 0.00007 0.00000 0.00486 0.00488 2.20573 D88 -2.23966 0.00006 0.00000 0.00272 0.00273 -2.23692 D89 1.41731 0.00007 0.00000 0.00169 0.00171 1.41901 D90 0.32157 0.00006 0.00000 -0.00131 -0.00133 0.32024 D91 1.12849 0.00004 0.00000 -0.00155 -0.00155 1.12694 D92 2.40099 0.00001 0.00000 -0.00010 -0.00008 2.40091 D93 0.00104 0.00002 0.00000 0.00399 0.00399 0.00503 D94 1.85470 0.00002 0.00000 0.00313 0.00313 1.85783 D95 -1.79220 0.00002 0.00000 0.00485 0.00485 -1.78735 D96 -0.84673 0.00001 0.00000 0.00536 0.00537 -0.84135 D97 1.00693 0.00001 0.00000 0.00451 0.00451 1.01144 D98 -2.63996 0.00000 0.00000 0.00623 0.00623 -2.63373 D99 -1.85389 0.00000 0.00000 0.00325 0.00326 -1.85062 D100 -0.00022 0.00001 0.00000 0.00240 0.00240 0.00218 D101 2.63607 0.00000 0.00000 0.00412 0.00412 2.64019 D102 1.79106 0.00000 0.00000 0.00565 0.00565 1.79671 D103 -2.63846 0.00001 0.00000 0.00479 0.00479 -2.63368 D104 -0.00217 0.00000 0.00000 0.00651 0.00651 0.00434 D105 -1.93979 0.00001 0.00000 -0.00270 -0.00270 -1.94249 D106 1.20494 0.00002 0.00000 -0.00200 -0.00200 1.20294 D107 0.00957 0.00000 0.00000 -0.00166 -0.00166 0.00791 D108 -3.12888 0.00001 0.00000 -0.00096 -0.00097 -3.12985 D109 2.68193 0.00001 0.00000 -0.00418 -0.00417 2.67776 D110 -0.45651 0.00002 0.00000 -0.00348 -0.00348 -0.46000 D111 1.94085 0.00000 0.00000 -0.00369 -0.00370 1.93715 D112 -1.20381 0.00000 0.00000 -0.00387 -0.00388 -1.20768 D113 -0.00919 -0.00001 0.00000 -0.00240 -0.00240 -0.01158 D114 3.12934 -0.00001 0.00000 -0.00258 -0.00257 3.12677 D115 -2.67908 -0.00003 0.00000 -0.00434 -0.00435 -2.68342 D116 0.45945 -0.00002 0.00000 -0.00452 -0.00452 0.45493 D117 -1.08116 -0.00003 0.00000 0.00326 0.00327 -1.07789 D118 0.01517 0.00001 0.00000 0.00136 0.00136 0.01653 D119 2.06285 -0.00004 0.00000 0.00340 0.00341 2.06626 D120 -3.12400 0.00001 0.00000 0.00150 0.00149 -3.12251 D121 -0.01531 0.00000 0.00000 0.00015 0.00015 -0.01516 D122 3.12379 -0.00001 0.00000 -0.00040 -0.00040 3.12340 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000061 0.000300 YES Maximum Displacement 0.025387 0.001800 NO RMS Displacement 0.004127 0.001200 NO Predicted change in Energy=-4.612288D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.038222 0.712128 -0.977237 2 6 0 1.414918 -0.502258 -0.399278 3 6 0 0.409621 -1.351816 0.061145 4 6 0 -0.832077 -0.775937 0.647544 5 6 0 -1.241278 0.550123 0.022108 6 6 0 -0.322503 1.006266 -1.057775 7 1 0 1.780703 1.336464 -1.494556 8 1 0 2.458435 -0.844236 -0.455471 9 1 0 0.644710 -2.387609 0.355971 10 1 0 -1.677039 -1.513377 0.571884 11 1 0 -0.644301 -0.622957 1.747366 12 1 0 -1.245850 1.347443 0.817482 13 1 0 -2.294990 0.484488 -0.364624 14 1 0 -0.674543 1.858234 -1.662146 15 6 0 -0.679414 -0.550229 -2.527048 16 6 0 -0.293511 -1.776345 -1.946853 17 6 0 -1.543171 -2.515404 -1.620646 18 8 0 -2.652747 -1.728222 -1.989762 19 6 0 -2.167226 -0.532337 -2.555605 20 8 0 -3.010748 0.257605 -2.948701 21 8 0 -1.796335 -3.603608 -1.129324 22 1 0 -0.105762 0.021526 -3.260607 23 1 0 0.632966 -2.319033 -2.149158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396664 0.000000 3 C 2.394419 1.394403 0.000000 4 C 2.890030 2.493938 1.489065 0.000000 5 C 2.494205 2.887984 2.518802 1.522186 0.000000 6 C 1.394481 2.393302 2.710818 2.518735 1.489416 7 H 1.099405 2.171251 3.395132 3.984652 3.471450 8 H 2.170602 1.099561 2.173055 3.471135 3.982486 9 H 3.397155 2.172135 1.102296 2.205313 3.506949 10 H 3.837354 3.394954 2.154322 1.124056 2.179489 11 H 3.469409 2.977085 2.117860 1.126176 2.170026 12 H 2.973488 3.461443 3.255554 2.169984 1.126215 13 H 3.396678 3.839048 3.296697 2.180199 1.124357 14 H 2.171687 3.395969 3.801258 3.506898 2.206593 15 C 2.635476 2.985956 2.920151 3.186265 2.832784 16 C 2.984320 2.633822 2.169487 2.832273 3.191791 17 C 4.182646 3.780844 2.827676 2.945519 3.491022 18 O 4.539137 4.536356 3.704861 3.343212 3.351227 19 C 3.783495 4.181196 3.762853 3.478810 2.945115 20 O 4.526303 5.163669 4.832011 4.329872 3.470201 21 O 5.165600 4.523658 3.369573 3.476029 4.345960 22 H 2.645640 3.282381 3.631215 4.054273 3.513550 23 H 3.274990 2.640870 2.422979 3.514120 4.056999 6 7 8 9 10 6 C 0.000000 7 H 2.173311 0.000000 8 H 3.394222 2.508879 0.000000 9 H 3.801653 4.310876 2.515956 0.000000 10 H 3.292287 4.934343 4.313392 2.490265 0.000000 11 H 3.259867 4.497781 3.811617 2.590662 1.800321 12 H 2.117914 3.808630 4.488384 4.211630 2.903538 13 H 2.154858 4.314380 4.936478 4.172534 2.291370 14 H 1.102291 2.515663 4.309868 4.882664 4.166970 15 C 2.169983 3.267694 3.771468 3.666206 3.395038 16 C 2.921340 3.767827 3.265924 2.560645 2.885713 17 C 3.769484 5.089294 4.490354 2.951299 2.414366 18 O 3.711612 5.412301 5.409220 4.100058 2.749581 19 C 2.830865 4.494928 5.089654 4.452672 3.314198 20 O 3.370869 5.122155 6.110828 5.592888 4.160489 21 O 4.840272 6.110066 5.115788 3.105392 2.697667 22 H 2.422635 2.899439 3.897877 4.409850 4.417332 23 H 3.627898 3.886960 2.894121 2.506094 3.659135 11 12 13 14 15 11 H 0.000000 12 H 2.260315 0.000000 13 H 2.900295 1.800767 0.000000 14 H 4.216870 2.595352 2.489294 0.000000 15 C 4.275177 3.886887 2.890813 2.559057 0.000000 16 C 3.885951 4.278616 3.408920 3.665571 1.410286 17 C 3.966463 4.577604 3.337990 4.459253 2.330140 18 O 4.384244 4.395418 2.768601 4.108928 2.360166 19 C 4.565421 3.969914 2.418812 2.956551 1.488193 20 O 5.331839 4.299622 2.690955 3.110480 2.503099 21 O 4.299629 5.348457 4.188789 5.601252 3.538964 22 H 5.077911 4.437192 3.659750 2.500417 1.092745 23 H 4.437452 5.076805 4.429133 4.404125 2.234683 16 17 18 19 20 16 C 0.000000 17 C 1.488042 0.000000 18 O 2.360117 1.409632 0.000000 19 C 2.330009 2.279506 1.409273 0.000000 20 O 3.538931 3.406919 2.234108 1.220682 0.000000 21 O 2.503143 1.220523 2.234025 3.406544 4.437781 22 H 2.234623 3.345389 3.341227 2.247982 2.931205 23 H 1.092610 2.247990 3.342211 3.346424 4.533761 21 22 23 21 O 0.000000 22 H 4.532328 0.000000 23 H 2.931160 2.694300 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 2.309751 0.687618 -0.667951 2 6 0 2.303656 -0.709008 -0.659705 3 6 0 1.364504 -1.358273 0.140801 4 6 0 0.960923 -0.755856 1.441389 5 6 0 0.971824 0.766280 1.435575 6 6 0 1.377395 1.352484 0.127814 7 1 0 2.919832 1.237329 -1.398917 8 1 0 2.910435 -1.271488 -1.383908 9 1 0 1.202243 -2.444191 0.043287 10 1 0 -0.053508 -1.131628 1.746720 11 1 0 1.682998 -1.127162 2.221781 12 1 0 1.703853 1.133019 2.208876 13 1 0 -0.035498 1.159668 1.743355 14 1 0 1.223077 2.438361 0.017807 15 6 0 -0.290046 0.703407 -1.099853 16 6 0 -0.293533 -0.706873 -1.097451 17 6 0 -1.429036 -1.137399 -0.237480 18 8 0 -2.077884 0.004938 0.273522 19 6 0 -1.421744 1.142095 -0.238731 20 8 0 -1.878948 2.223122 0.096542 21 8 0 -1.894159 -2.214632 0.098536 22 1 0 0.067811 1.343050 -1.910338 23 1 0 0.064530 -1.351241 -1.903911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203470 0.8806974 0.6752297 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5581134882 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504173893528E-01 A.U. after 19 cycles Convg = 0.3420D-08 -V/T = 0.9997 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 -0.000101062 -0.000174941 0.000230332 2 6 0.000398226 0.000100764 -0.000115742 3 6 0.000253328 -0.000213816 -0.000210549 4 6 -0.000520803 0.000259397 0.000249763 5 6 -0.000257042 -0.000013682 0.000151148 6 6 -0.000000383 0.000043448 -0.000483162 7 1 0.000004965 0.000020245 -0.000002009 8 1 -0.000030988 -0.000052850 0.000023369 9 1 0.000012523 -0.000020169 -0.000054330 10 1 0.000030395 -0.000050361 0.000025377 11 1 0.000016059 -0.000012297 0.000021535 12 1 -0.000028776 0.000022982 -0.000038616 13 1 0.000232137 0.000012760 0.000021261 14 1 -0.000087711 0.000013856 0.000093852 15 6 0.000162164 0.000136328 0.000002423 16 6 0.000162360 0.000004240 0.000070827 17 6 -0.000000240 -0.000044985 0.000037297 18 8 -0.000234624 -0.000140691 0.000108033 19 6 -0.000063170 0.000346882 -0.000273434 20 8 0.000125824 -0.000197156 0.000129480 21 8 -0.000023370 0.000013857 0.000013780 22 1 -0.000021488 -0.000052868 0.000085179 23 1 -0.000028323 -0.000000943 -0.000085814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520803 RMS 0.000156928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000517392 RMS 0.000056787 Search for a saddle point. Step number 57 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 31 32 33 34 35 37 38 39 42 43 44 45 46 47 48 49 51 52 53 54 55 56 57 Eigenvalues --- -0.07531 0.00055 0.00205 0.00447 0.00609 Eigenvalues --- 0.00703 0.00939 0.00964 0.01154 0.01205 Eigenvalues --- 0.01332 0.01550 0.01683 0.01866 0.02329 Eigenvalues --- 0.02388 0.02486 0.02718 0.02868 0.03028 Eigenvalues --- 0.03240 0.03298 0.03436 0.03528 0.03684 Eigenvalues --- 0.03891 0.04216 0.05148 0.05433 0.05634 Eigenvalues --- 0.06055 0.06715 0.07795 0.09056 0.09523 Eigenvalues --- 0.09993 0.11282 0.12780 0.13687 0.17703 Eigenvalues --- 0.21301 0.21532 0.23343 0.25726 0.27449 Eigenvalues --- 0.28351 0.29436 0.30332 0.31656 0.32322 Eigenvalues --- 0.34066 0.34650 0.35172 0.35563 0.35887 Eigenvalues --- 0.37101 0.42438 0.57880 0.64054 0.67504 Eigenvalues --- 0.77594 0.94011 1.215941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 D101 D103 1 0.46486 0.41580 0.19505 0.17245 -0.16840 D109 D98 D115 D110 D95 1 0.16754 0.16463 -0.16028 0.15674 0.14626 RFO step: Lambda0=6.193107558D-07 Lambda=-4.45588951D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00183982 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63931 -0.00001 0.00000 0.00015 0.00015 2.63946 R2 2.63519 0.00011 0.00000 -0.00027 -0.00027 2.63491 R3 2.07757 0.00002 0.00000 0.00017 0.00017 2.07775 R4 2.63504 0.00016 0.00000 0.00006 0.00006 2.63510 R5 2.07787 -0.00001 0.00000 -0.00015 -0.00015 2.07772 R6 2.81393 0.00052 0.00000 0.00149 0.00149 2.81542 R7 2.08304 0.00001 0.00000 -0.00007 -0.00007 2.08297 R8 4.09974 -0.00004 0.00000 0.00068 0.00067 4.10041 R9 4.57877 -0.00001 0.00000 0.00090 0.00090 4.57967 R10 2.87651 0.00000 0.00000 -0.00017 -0.00017 2.87635 R11 2.12416 0.00001 0.00000 -0.00006 -0.00006 2.12410 R12 2.12816 0.00002 0.00000 -0.00003 -0.00003 2.12813 R13 2.81459 0.00014 0.00000 0.00053 0.00053 2.81512 R14 2.12824 -0.00001 0.00000 -0.00009 -0.00009 2.12815 R15 2.12473 -0.00022 0.00000 -0.00082 -0.00082 2.12391 R16 2.08303 -0.00001 0.00000 -0.00010 -0.00010 2.08293 R17 4.10067 -0.00007 0.00000 0.00217 0.00217 4.10284 R18 4.57812 -0.00003 0.00000 0.00136 0.00136 4.57948 R19 5.46285 0.00006 0.00000 -0.00317 -0.00317 5.45968 R20 5.23190 0.00002 0.00000 -0.01128 -0.01128 5.22062 R21 4.57089 0.00003 0.00000 -0.00394 -0.00394 4.56695 R22 5.08517 -0.00005 0.00000 0.00063 0.00064 5.08580 R23 2.66505 0.00006 0.00000 -0.00027 -0.00027 2.66478 R24 2.81228 0.00005 0.00000 -0.00009 -0.00009 2.81219 R25 2.06499 -0.00007 0.00000 -0.00036 -0.00036 2.06463 R26 2.81199 0.00014 0.00000 0.00034 0.00034 2.81233 R27 2.06473 0.00001 0.00000 -0.00005 -0.00005 2.06469 R28 2.66382 0.00008 0.00000 -0.00003 -0.00004 2.66378 R29 2.30645 0.00000 0.00000 0.00000 0.00000 2.30646 R30 2.66314 0.00018 0.00000 0.00059 0.00059 2.66373 R31 2.30675 -0.00021 0.00000 -0.00009 -0.00009 2.30667 A1 2.06064 0.00015 0.00000 0.00106 0.00106 2.06169 A2 2.10173 -0.00007 0.00000 -0.00054 -0.00054 2.10119 A3 2.10835 -0.00009 0.00000 -0.00062 -0.00062 2.10773 A4 2.06228 -0.00014 0.00000 -0.00084 -0.00084 2.06144 A5 2.10046 0.00013 0.00000 0.00103 0.00103 2.10148 A6 2.10783 0.00001 0.00000 -0.00014 -0.00014 2.10769 A7 2.08931 0.00003 0.00000 -0.00007 -0.00007 2.08924 A8 2.10257 -0.00003 0.00000 0.00018 0.00018 2.10275 A9 1.61808 0.00003 0.00000 0.00066 0.00066 1.61874 A10 1.44601 0.00001 0.00000 0.00146 0.00146 1.44747 A11 2.02186 0.00001 0.00000 -0.00002 -0.00002 2.02183 A12 1.74153 -0.00003 0.00000 0.00017 0.00017 1.74170 A13 2.20245 -0.00002 0.00000 -0.00012 -0.00012 2.20234 A14 1.70399 -0.00001 0.00000 -0.00107 -0.00107 1.70292 A15 1.41945 -0.00001 0.00000 -0.00157 -0.00157 1.41787 A16 1.98152 -0.00007 0.00000 -0.00017 -0.00017 1.98135 A17 1.92474 -0.00001 0.00000 -0.00078 -0.00078 1.92397 A18 1.87348 0.00001 0.00000 -0.00044 -0.00044 1.87304 A19 1.91962 0.00004 0.00000 0.00074 0.00074 1.92036 A20 1.90472 0.00004 0.00000 0.00053 0.00053 1.90525 A21 1.85479 -0.00002 0.00000 0.00013 0.00013 1.85492 A22 1.98108 0.00002 0.00000 0.00014 0.00014 1.98122 A23 1.90462 0.00000 0.00000 0.00022 0.00022 1.90484 A24 1.92027 0.00000 0.00000 -0.00008 -0.00007 1.92020 A25 1.87311 0.00001 0.00000 0.00026 0.00026 1.87338 A26 1.92475 -0.00003 0.00000 -0.00057 -0.00057 1.92418 A27 1.85505 0.00000 0.00000 0.00004 0.00004 1.85509 A28 2.08917 -0.00002 0.00000 0.00002 0.00002 2.08919 A29 2.10173 0.00007 0.00000 0.00138 0.00138 2.10310 A30 1.61912 -0.00003 0.00000 -0.00065 -0.00065 1.61847 A31 1.44998 -0.00001 0.00000 -0.00128 -0.00128 1.44870 A32 2.02331 -0.00006 0.00000 -0.00122 -0.00122 2.02209 A33 1.74141 0.00003 0.00000 -0.00039 -0.00039 1.74101 A34 2.20180 0.00002 0.00000 -0.00044 -0.00044 2.20136 A35 1.70180 0.00002 0.00000 0.00068 0.00068 1.70247 A36 1.41436 0.00004 0.00000 0.00193 0.00193 1.41629 A37 1.32269 0.00004 0.00000 0.00210 0.00210 1.32480 A38 1.94943 0.00004 0.00000 0.00423 0.00423 1.95366 A39 1.86147 0.00004 0.00000 0.00258 0.00258 1.86405 A40 2.19505 0.00003 0.00000 0.00112 0.00112 2.19617 A41 0.85934 0.00003 0.00000 0.00124 0.00124 0.86058 A42 0.92748 -0.00002 0.00000 0.00033 0.00033 0.92781 A43 0.84273 -0.00002 0.00000 0.00100 0.00100 0.84373 A44 0.83483 -0.00003 0.00000 0.00023 0.00023 0.83506 A45 1.87554 0.00002 0.00000 -0.00001 -0.00001 1.87553 A46 1.74041 -0.00005 0.00000 -0.00123 -0.00123 1.73918 A47 1.72781 0.00001 0.00000 -0.00198 -0.00198 1.72584 A48 2.22466 0.00002 0.00000 0.00133 0.00133 2.22599 A49 1.86702 0.00003 0.00000 0.00024 0.00024 1.86726 A50 2.19867 -0.00003 0.00000 0.00015 0.00015 2.19882 A51 2.10094 -0.00001 0.00000 0.00032 0.00032 2.10126 A52 1.87479 0.00001 0.00000 0.00002 0.00001 1.87481 A53 1.73804 -0.00002 0.00000 0.00034 0.00034 1.73839 A54 1.86732 -0.00001 0.00000 -0.00014 -0.00014 1.86717 A55 2.19899 -0.00003 0.00000 -0.00025 -0.00025 2.19873 A56 2.10135 0.00003 0.00000 0.00014 0.00014 2.10149 A57 1.90317 0.00001 0.00000 0.00019 0.00019 1.90336 A58 2.35359 0.00002 0.00000 -0.00009 -0.00009 2.35350 A59 2.02643 -0.00003 0.00000 -0.00010 -0.00010 2.02633 A60 1.76286 0.00000 0.00000 -0.00140 -0.00141 1.76146 A61 1.88371 -0.00003 0.00000 -0.00025 -0.00025 1.88346 A62 1.90342 0.00000 0.00000 -0.00003 -0.00003 1.90338 A63 2.35295 0.00007 0.00000 0.00036 0.00036 2.35331 A64 2.02681 -0.00006 0.00000 -0.00033 -0.00033 2.02649 D1 0.00243 -0.00003 0.00000 -0.00120 -0.00120 0.00122 D2 2.97535 -0.00004 0.00000 -0.00091 -0.00091 2.97444 D3 -2.97153 0.00000 0.00000 -0.00043 -0.00043 -2.97196 D4 0.00139 -0.00001 0.00000 -0.00014 -0.00014 0.00125 D5 0.59898 0.00005 0.00000 -0.00016 -0.00016 0.59882 D6 -2.94882 0.00001 0.00000 0.00007 0.00007 -2.94876 D7 -1.19699 0.00003 0.00000 0.00068 0.00068 -1.19631 D8 -1.63410 0.00004 0.00000 0.00116 0.00116 -1.63294 D9 -2.71091 0.00002 0.00000 -0.00093 -0.00093 -2.71184 D10 0.02447 -0.00001 0.00000 -0.00070 -0.00070 0.02377 D11 1.77631 0.00000 0.00000 -0.00009 -0.00009 1.77622 D12 1.33919 0.00001 0.00000 0.00040 0.00040 1.33959 D13 -0.59977 0.00000 0.00000 0.00005 0.00005 -0.59971 D14 2.94966 -0.00001 0.00000 -0.00019 -0.00019 2.94948 D15 1.19576 -0.00001 0.00000 0.00063 0.00063 1.19639 D16 1.63164 -0.00001 0.00000 0.00081 0.00081 1.63245 D17 2.71124 0.00000 0.00000 -0.00036 -0.00036 2.71088 D18 -0.02251 -0.00001 0.00000 -0.00060 -0.00060 -0.02311 D19 -1.77642 -0.00001 0.00000 0.00022 0.00022 -1.77620 D20 -1.34054 -0.00001 0.00000 0.00040 0.00040 -1.34014 D21 0.56983 0.00003 0.00000 0.00257 0.00257 0.57239 D22 2.73302 0.00003 0.00000 0.00281 0.00281 2.73583 D23 -1.53673 0.00001 0.00000 0.00232 0.00231 -1.53442 D24 -2.96140 0.00003 0.00000 0.00284 0.00284 -2.95855 D25 -0.79821 0.00003 0.00000 0.00309 0.00309 -0.79512 D26 1.21523 0.00001 0.00000 0.00259 0.00259 1.21782 D27 -1.15518 0.00001 0.00000 0.00170 0.00170 -1.15348 D28 1.00801 0.00001 0.00000 0.00195 0.00195 1.00995 D29 3.02144 -0.00001 0.00000 0.00145 0.00145 3.02289 D30 -1.24326 0.00002 0.00000 0.00059 0.00059 -1.24267 D31 0.91993 0.00001 0.00000 0.00083 0.00083 0.92076 D32 2.93337 -0.00001 0.00000 0.00034 0.00034 2.93370 D33 -1.04007 -0.00002 0.00000 0.00214 0.00214 -1.03792 D34 -2.98292 -0.00001 0.00000 0.00216 0.00216 -2.98076 D35 1.06780 0.00001 0.00000 0.00225 0.00225 1.07006 D36 -0.87505 0.00003 0.00000 0.00227 0.00227 -0.87278 D37 3.12722 0.00001 0.00000 0.00198 0.00198 3.12920 D38 1.18437 0.00002 0.00000 0.00200 0.00200 1.18636 D39 0.00513 0.00001 0.00000 -0.00346 -0.00346 0.00167 D40 -2.08292 -0.00002 0.00000 -0.00403 -0.00403 -2.08696 D41 2.17129 -0.00001 0.00000 -0.00416 -0.00416 2.16713 D42 -2.16084 0.00004 0.00000 -0.00288 -0.00288 -2.16372 D43 2.03429 0.00001 0.00000 -0.00345 -0.00345 2.03083 D44 0.00532 0.00001 0.00000 -0.00358 -0.00358 0.00174 D45 2.09400 0.00001 0.00000 -0.00376 -0.00376 2.09024 D46 0.00595 -0.00002 0.00000 -0.00434 -0.00434 0.00161 D47 -2.02302 -0.00002 0.00000 -0.00446 -0.00446 -2.02749 D48 -0.57736 0.00000 0.00000 0.00285 0.00285 -0.57451 D49 2.95281 0.00001 0.00000 0.00206 0.00206 2.95487 D50 1.14876 -0.00001 0.00000 0.00185 0.00185 1.15061 D51 1.24088 -0.00001 0.00000 0.00066 0.00066 1.24154 D52 1.52856 0.00002 0.00000 0.00339 0.00339 1.53195 D53 -1.22446 0.00003 0.00000 0.00260 0.00260 -1.22186 D54 -3.02851 0.00001 0.00000 0.00239 0.00239 -3.02611 D55 -2.93638 0.00001 0.00000 0.00120 0.00120 -2.93519 D56 -2.74109 0.00001 0.00000 0.00329 0.00329 -2.73780 D57 0.78908 0.00002 0.00000 0.00250 0.00250 0.79157 D58 -1.01497 0.00000 0.00000 0.00229 0.00229 -1.01268 D59 -0.92285 0.00000 0.00000 0.00109 0.00109 -0.92176 D60 -1.49318 -0.00004 0.00000 -0.00038 -0.00038 -1.49356 D61 -0.89380 0.00000 0.00000 -0.00063 -0.00063 -0.89444 D62 -1.45235 -0.00004 0.00000 -0.00249 -0.00249 -1.45484 D63 -1.82604 0.00001 0.00000 -0.00437 -0.00437 -1.83041 D64 0.70527 -0.00004 0.00000 -0.00066 -0.00066 0.70461 D65 1.30465 0.00001 0.00000 -0.00092 -0.00092 1.30373 D66 0.74611 -0.00004 0.00000 -0.00277 -0.00278 0.74333 D67 0.37241 0.00001 0.00000 -0.00465 -0.00465 0.36776 D68 2.73015 -0.00004 0.00000 -0.00062 -0.00062 2.72953 D69 -2.95366 0.00001 0.00000 -0.00087 -0.00087 -2.95453 D70 2.77098 -0.00004 0.00000 -0.00273 -0.00273 2.76825 D71 2.39729 0.00001 0.00000 -0.00461 -0.00461 2.39268 D72 2.53933 -0.00005 0.00000 -0.00075 -0.00075 2.53857 D73 1.03229 -0.00004 0.00000 0.00191 0.00191 1.03421 D74 2.97601 -0.00002 0.00000 0.00168 0.00168 2.97769 D75 0.43139 -0.00004 0.00000 -0.00056 -0.00056 0.43082 D76 -1.07564 -0.00002 0.00000 0.00210 0.00210 -1.07354 D77 0.86807 0.00000 0.00000 0.00187 0.00186 0.86994 D78 -1.62893 0.00002 0.00000 0.00062 0.00062 -1.62830 D79 -3.13596 0.00003 0.00000 0.00329 0.00329 -3.13267 D80 -1.19224 0.00005 0.00000 0.00305 0.00305 -1.18919 D81 -0.59812 -0.00004 0.00000 0.00076 0.00076 -0.59736 D82 1.24241 -0.00002 0.00000 0.00249 0.00249 1.24490 D83 -1.38484 -0.00002 0.00000 0.00357 0.00357 -1.38127 D84 -2.97538 -0.00002 0.00000 -0.00223 -0.00224 -2.97762 D85 -1.13485 0.00000 0.00000 -0.00050 -0.00050 -1.13535 D86 2.52109 0.00000 0.00000 0.00057 0.00057 2.52166 D87 2.20573 0.00001 0.00000 -0.00292 -0.00292 2.20281 D88 -2.23692 0.00003 0.00000 -0.00119 -0.00119 -2.23811 D89 1.41901 0.00003 0.00000 -0.00011 -0.00011 1.41890 D90 0.32024 -0.00006 0.00000 0.00192 0.00192 0.32216 D91 1.12694 -0.00001 0.00000 0.00097 0.00097 1.12791 D92 2.40091 -0.00005 0.00000 0.00000 0.00000 2.40091 D93 0.00503 -0.00004 0.00000 -0.00288 -0.00288 0.00215 D94 1.85783 -0.00006 0.00000 -0.00254 -0.00254 1.85528 D95 -1.78735 -0.00005 0.00000 -0.00300 -0.00300 -1.79034 D96 -0.84135 -0.00001 0.00000 -0.00257 -0.00256 -0.84392 D97 1.01144 -0.00003 0.00000 -0.00223 -0.00223 1.00921 D98 -2.63373 -0.00003 0.00000 -0.00269 -0.00269 -2.63641 D99 -1.85062 -0.00001 0.00000 -0.00159 -0.00159 -1.85221 D100 0.00218 -0.00003 0.00000 -0.00126 -0.00126 0.00092 D101 2.64019 -0.00002 0.00000 -0.00171 -0.00171 2.63848 D102 1.79671 0.00001 0.00000 -0.00311 -0.00311 1.79360 D103 -2.63368 -0.00001 0.00000 -0.00278 -0.00278 -2.63645 D104 0.00434 -0.00001 0.00000 -0.00323 -0.00323 0.00111 D105 -1.94249 0.00002 0.00000 0.00137 0.00138 -1.94112 D106 1.20294 0.00000 0.00000 0.00068 0.00068 1.20361 D107 0.00791 0.00003 0.00000 0.00095 0.00095 0.00885 D108 -3.12985 0.00001 0.00000 0.00025 0.00025 -3.12960 D109 2.67776 0.00001 0.00000 0.00231 0.00231 2.68007 D110 -0.46000 -0.00001 0.00000 0.00161 0.00161 -0.45839 D111 1.93715 0.00002 0.00000 0.00128 0.00128 1.93843 D112 -1.20768 0.00001 0.00000 0.00158 0.00158 -1.20611 D113 -0.01158 0.00001 0.00000 0.00117 0.00117 -0.01041 D114 3.12677 0.00001 0.00000 0.00147 0.00147 3.12824 D115 -2.68342 0.00003 0.00000 0.00173 0.00173 -2.68169 D116 0.45493 0.00002 0.00000 0.00202 0.00202 0.45696 D117 -1.07789 0.00000 0.00000 -0.00247 -0.00247 -1.08036 D118 0.01653 0.00001 0.00000 -0.00058 -0.00058 0.01595 D119 2.06626 0.00001 0.00000 -0.00270 -0.00270 2.06356 D120 -3.12251 0.00001 0.00000 -0.00081 -0.00081 -3.12332 D121 -0.01516 -0.00002 0.00000 -0.00021 -0.00020 -0.01537 D122 3.12340 -0.00001 0.00000 0.00035 0.00035 3.12374 Item Value Threshold Converged? Maximum Force 0.000517 0.000450 NO RMS Force 0.000057 0.000300 YES Maximum Displacement 0.008638 0.001800 NO RMS Displacement 0.001840 0.001200 NO Predicted change in Energy=-1.918903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037483 0.712625 -0.976591 2 6 0 1.415859 -0.501957 -0.399951 3 6 0 0.410958 -1.351883 0.060747 4 6 0 -0.830907 -0.776051 0.648843 5 6 0 -1.242338 0.548569 0.022033 6 6 0 -0.323176 1.006362 -1.057211 7 1 0 1.779406 1.337764 -1.493933 8 1 0 2.459282 -0.843851 -0.456854 9 1 0 0.646099 -2.387925 0.354516 10 1 0 -1.674645 -1.515095 0.575671 11 1 0 -0.640920 -0.621657 1.748069 12 1 0 -1.250421 1.346414 0.816785 13 1 0 -2.294742 0.479964 -0.366484 14 1 0 -0.676748 1.858427 -1.660454 15 6 0 -0.678242 -0.550893 -2.527818 16 6 0 -0.294142 -1.777027 -1.946816 17 6 0 -1.545137 -2.513796 -1.619723 18 8 0 -2.653593 -1.725878 -1.990560 19 6 0 -2.165956 -0.531128 -2.557756 20 8 0 -3.008398 0.259307 -2.952032 21 8 0 -1.799946 -3.600674 -1.126320 22 1 0 -0.102996 0.020609 -3.260043 23 1 0 0.631303 -2.321316 -2.149410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396743 0.000000 3 C 2.393908 1.394433 0.000000 4 C 2.889476 2.494605 1.489855 0.000000 5 C 2.494343 2.889236 2.519247 1.522098 0.000000 6 C 1.394336 2.394004 2.711107 2.519008 1.489698 7 H 1.099496 2.171068 3.394684 3.984148 3.471587 8 H 2.171234 1.099482 2.172933 3.471671 3.983736 9 H 3.396827 2.172239 1.102258 2.205972 3.507097 10 H 3.837694 3.395512 2.154420 1.124026 2.179934 11 H 3.467148 2.976349 2.118191 1.126158 2.170330 12 H 2.975296 3.464963 3.257695 2.170035 1.126167 13 H 3.395598 3.838470 3.295301 2.179742 1.123925 14 H 2.172353 3.396952 3.801543 3.506721 2.205988 15 C 2.635620 2.985879 2.920379 3.188288 2.833507 16 C 2.985453 2.634900 2.169844 2.833287 3.191212 17 C 4.182503 3.781909 2.828485 2.945551 3.487854 18 O 4.538554 4.537451 3.706643 3.345266 3.348922 19 C 3.782727 4.181671 3.764397 3.482043 2.945187 20 O 4.525153 5.163980 4.833711 4.333558 3.470979 21 O 5.165072 4.524495 3.369612 3.474008 4.341181 22 H 2.644566 3.280262 3.629811 4.055109 3.514095 23 H 3.277999 2.643143 2.423457 3.515127 4.057331 6 7 8 9 10 6 C 0.000000 7 H 2.172879 0.000000 8 H 3.394964 2.509424 0.000000 9 H 3.801795 4.310673 2.515972 0.000000 10 H 3.294013 4.934829 4.313470 2.489296 0.000000 11 H 3.258988 4.495318 3.810814 2.591932 1.800371 12 H 2.118320 3.810425 4.492361 4.213759 2.902815 13 H 2.154362 4.313426 4.935727 4.170512 2.291820 14 H 1.102239 2.516249 4.311107 4.882779 4.168538 15 C 2.171129 3.267412 3.770779 3.665571 3.399140 16 C 2.922241 3.769168 3.266825 2.559956 2.887445 17 C 3.768437 5.089492 4.491809 2.952114 2.415353 18 O 3.710407 5.411472 5.410334 4.101908 2.754689 19 C 2.830433 4.493368 5.089638 4.453838 3.320835 20 O 3.370290 5.119784 6.110515 5.594322 4.167984 21 O 4.838430 6.110243 5.117546 3.105925 2.694831 22 H 2.423356 2.897840 3.894923 4.407631 4.420540 23 H 3.630064 3.890586 2.896404 2.504856 3.659707 11 12 13 14 15 11 H 0.000000 12 H 2.260992 0.000000 13 H 2.901730 1.800408 0.000000 14 H 4.215463 2.593833 2.488458 0.000000 15 C 4.276636 3.887613 2.889136 2.560693 0.000000 16 C 3.886812 4.278766 3.404975 3.666731 1.410142 17 C 3.967345 4.574347 3.330933 4.457813 2.330050 18 O 4.387198 4.391931 2.762632 4.106596 2.360350 19 C 4.568814 3.968740 2.416726 2.955142 1.488147 20 O 5.335916 4.298402 2.691291 3.108368 2.503200 21 O 4.298837 5.343343 4.180165 5.598987 3.538867 22 H 5.077702 4.437890 3.658885 2.503088 1.092555 23 H 4.438213 5.078527 4.425803 4.406849 2.234389 16 17 18 19 20 16 C 0.000000 17 C 1.488223 0.000000 18 O 2.360411 1.409613 0.000000 19 C 2.330064 2.279538 1.409585 0.000000 20 O 3.538969 3.406799 2.234116 1.220635 0.000000 21 O 2.503267 1.220524 2.233939 3.406624 4.437683 22 H 2.234412 3.345688 3.341759 2.247983 2.931418 23 H 1.092586 2.248223 3.342203 3.346069 4.533347 21 22 23 21 O 0.000000 22 H 4.532781 0.000000 23 H 2.931628 2.693940 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 2.308469 0.692811 -0.665351 2 6 0 2.305396 -0.703924 -0.661959 3 6 0 1.367554 -1.356975 0.137053 4 6 0 0.963408 -0.758558 1.440216 5 6 0 0.968649 0.763529 1.437417 6 6 0 1.374686 1.354117 0.131453 7 1 0 2.917602 1.245909 -1.394687 8 1 0 2.912880 -1.263501 -1.387698 9 1 0 1.206645 -2.442774 0.036447 10 1 0 -0.049051 -1.139474 1.745609 11 1 0 1.688093 -1.129286 2.218434 12 1 0 1.697238 1.131682 2.213222 13 1 0 -0.040595 1.152329 1.743140 14 1 0 1.217882 2.439980 0.025404 15 6 0 -0.291044 0.703950 -1.099981 16 6 0 -0.293057 -0.706190 -1.098695 17 6 0 -1.427450 -1.138432 -0.237809 18 8 0 -2.077971 0.002783 0.273521 19 6 0 -1.423315 1.141102 -0.238911 20 8 0 -1.881955 2.221272 0.096992 21 8 0 -1.890391 -2.216403 0.098854 22 1 0 0.067493 1.344631 -1.909089 23 1 0 0.064576 -1.349306 -1.906311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201552 0.8806442 0.6752479 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5451607432 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504194281688E-01 A.U. after 12 cycles Convg = 0.7714D-08 -V/T = 0.9997 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 -0.000011892 0.000049318 -0.000018277 2 6 -0.000068293 -0.000049568 0.000033123 3 6 -0.000013703 0.000038597 0.000053632 4 6 0.000060400 -0.000038778 -0.000017222 5 6 0.000039160 -0.000051457 0.000081985 6 6 -0.000023144 -0.000079805 -0.000041614 7 1 0.000002008 0.000009864 0.000013125 8 1 -0.000000597 0.000004038 -0.000020752 9 1 0.000003721 -0.000003731 -0.000014486 10 1 -0.000007119 0.000011236 0.000006888 11 1 0.000005864 0.000014011 -0.000005144 12 1 0.000008203 0.000028994 -0.000026954 13 1 -0.000054668 0.000008141 -0.000026118 14 1 0.000024967 0.000009014 0.000008213 15 6 0.000044755 -0.000030712 -0.000019579 16 6 -0.000020230 0.000055488 -0.000045712 17 6 0.000020754 -0.000013128 0.000035610 18 8 -0.000021276 0.000022254 0.000015147 19 6 -0.000121955 0.000165839 -0.000100769 20 8 0.000110481 -0.000150847 0.000075216 21 8 -0.000003416 -0.000013660 0.000005074 22 1 0.000028024 0.000019335 0.000011179 23 1 -0.000002041 -0.000004443 -0.000002564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165839 RMS 0.000047380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000160520 RMS 0.000016097 Search for a saddle point. Step number 58 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 31 32 33 34 35 37 38 39 40 42 43 44 45 46 47 48 49 51 52 53 54 55 56 57 58 Eigenvalues --- -0.07621 -0.00022 0.00202 0.00457 0.00620 Eigenvalues --- 0.00697 0.00941 0.00964 0.01145 0.01183 Eigenvalues --- 0.01330 0.01562 0.01674 0.01864 0.02331 Eigenvalues --- 0.02395 0.02481 0.02713 0.02866 0.03029 Eigenvalues --- 0.03231 0.03299 0.03443 0.03530 0.03692 Eigenvalues --- 0.03886 0.04231 0.05161 0.05436 0.05673 Eigenvalues --- 0.06061 0.06715 0.07803 0.09071 0.09526 Eigenvalues --- 0.10003 0.11297 0.12806 0.13690 0.17747 Eigenvalues --- 0.21372 0.21579 0.23405 0.25746 0.27492 Eigenvalues --- 0.28410 0.29491 0.30349 0.31663 0.32322 Eigenvalues --- 0.34075 0.34652 0.35174 0.35577 0.35891 Eigenvalues --- 0.37115 0.42448 0.57888 0.64065 0.67522 Eigenvalues --- 0.77617 0.94036 1.215991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 D103 D101 1 0.46160 0.41780 0.19381 -0.17135 0.17093 D109 D98 D110 D115 D102 1 0.17067 0.16269 0.15975 -0.15910 -0.14436 RFO step: Lambda0=2.904922837D-09 Lambda=-2.23814832D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.01929823 RMS(Int)= 0.00035951 Iteration 2 RMS(Cart)= 0.00029351 RMS(Int)= 0.00015083 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63946 0.00001 0.00000 -0.00015 -0.00010 2.63936 R2 2.63491 -0.00004 0.00000 0.00042 0.00042 2.63533 R3 2.07775 0.00000 0.00000 -0.00049 -0.00049 2.07725 R4 2.63510 -0.00005 0.00000 -0.00048 -0.00044 2.63466 R5 2.07772 0.00000 0.00000 0.00048 0.00048 2.07820 R6 2.81542 -0.00005 0.00000 -0.00514 -0.00495 2.81047 R7 2.08297 0.00000 0.00000 0.00005 0.00005 2.08302 R8 4.10041 0.00001 0.00000 -0.00583 -0.00594 4.09447 R9 4.57967 0.00000 0.00000 -0.01649 -0.01627 4.56340 R10 2.87635 0.00000 0.00000 0.00054 0.00060 2.87695 R11 2.12410 0.00000 0.00000 -0.00004 -0.00004 2.12406 R12 2.12813 0.00000 0.00000 0.00039 0.00039 2.12852 R13 2.81512 0.00000 0.00000 -0.00071 -0.00081 2.81431 R14 2.12815 0.00000 0.00000 -0.00045 -0.00045 2.12770 R15 2.12391 0.00004 0.00000 0.00285 0.00298 2.12689 R16 2.08293 -0.00001 0.00000 0.00051 0.00051 2.08344 R17 4.10284 -0.00001 0.00000 -0.00504 -0.00514 4.09770 R18 4.57948 0.00000 0.00000 0.01117 0.01122 4.59070 R19 5.45968 0.00001 0.00000 -0.03418 -0.03458 5.42510 R20 5.22062 -0.00002 0.00000 -0.14100 -0.14130 5.07932 R21 4.56695 0.00001 0.00000 -0.04688 -0.04682 4.52013 R22 5.08580 -0.00003 0.00000 0.01787 0.01797 5.10378 R23 2.66478 -0.00003 0.00000 0.00081 0.00088 2.66567 R24 2.81219 0.00003 0.00000 0.00060 0.00071 2.81290 R25 2.06463 0.00001 0.00000 0.00096 0.00103 2.06566 R26 2.81233 0.00001 0.00000 -0.00070 -0.00075 2.81158 R27 2.06469 0.00000 0.00000 0.00034 0.00034 2.06503 R28 2.66378 0.00002 0.00000 0.00204 0.00183 2.66561 R29 2.30646 0.00001 0.00000 0.00014 0.00014 2.30659 R30 2.66373 0.00002 0.00000 -0.00190 -0.00157 2.66216 R31 2.30667 -0.00016 0.00000 0.00050 0.00081 2.30747 A1 2.06169 -0.00002 0.00000 -0.00329 -0.00338 2.05831 A2 2.10119 0.00001 0.00000 0.00165 0.00169 2.10288 A3 2.10773 0.00001 0.00000 0.00186 0.00190 2.10964 A4 2.06144 0.00002 0.00000 0.00326 0.00322 2.06466 A5 2.10148 -0.00003 0.00000 -0.00469 -0.00467 2.09682 A6 2.10769 0.00000 0.00000 0.00131 0.00134 2.10903 A7 2.08924 0.00000 0.00000 -0.00427 -0.00431 2.08494 A8 2.10275 0.00000 0.00000 0.00023 0.00023 2.10298 A9 1.61874 -0.00001 0.00000 0.00006 0.00006 1.61880 A10 1.44747 -0.00001 0.00000 0.00985 0.00994 1.45742 A11 2.02183 0.00000 0.00000 0.00192 0.00196 2.02380 A12 1.74170 0.00001 0.00000 0.00177 0.00172 1.74342 A13 2.20234 0.00001 0.00000 0.00179 0.00159 2.20393 A14 1.70292 0.00000 0.00000 0.00351 0.00351 1.70643 A15 1.41787 0.00000 0.00000 -0.00653 -0.00648 1.41140 A16 1.98135 0.00000 0.00000 -0.00018 -0.00046 1.98089 A17 1.92397 0.00001 0.00000 0.00460 0.00460 1.92856 A18 1.87304 0.00000 0.00000 -0.00005 0.00011 1.87315 A19 1.92036 -0.00001 0.00000 -0.00327 -0.00316 1.91720 A20 1.90525 0.00000 0.00000 -0.00272 -0.00266 1.90258 A21 1.85492 0.00000 0.00000 0.00177 0.00171 1.85663 A22 1.98122 0.00000 0.00000 0.00081 0.00063 1.98185 A23 1.90484 0.00001 0.00000 0.00038 0.00041 1.90525 A24 1.92020 0.00001 0.00000 -0.00112 -0.00092 1.91928 A25 1.87338 -0.00001 0.00000 -0.00131 -0.00120 1.87218 A26 1.92418 -0.00001 0.00000 -0.00010 -0.00029 1.92389 A27 1.85509 0.00000 0.00000 0.00140 0.00143 1.85652 A28 2.08919 -0.00001 0.00000 0.00424 0.00429 2.09348 A29 2.10310 -0.00001 0.00000 -0.00519 -0.00517 2.09793 A30 1.61847 0.00001 0.00000 -0.00335 -0.00342 1.61505 A31 1.44870 0.00000 0.00000 -0.01303 -0.01296 1.43573 A32 2.02209 0.00001 0.00000 0.00176 0.00172 2.02381 A33 1.74101 0.00001 0.00000 0.00012 0.00004 1.74105 A34 2.20136 0.00001 0.00000 0.00104 0.00082 2.20218 A35 1.70247 0.00000 0.00000 0.00106 0.00114 1.70361 A36 1.41629 0.00000 0.00000 0.00830 0.00834 1.42463 A37 1.32480 0.00000 0.00000 0.01267 0.01267 1.33746 A38 1.95366 0.00000 0.00000 0.03838 0.03864 1.99231 A39 1.86405 0.00000 0.00000 0.01813 0.01774 1.88180 A40 2.19617 -0.00001 0.00000 0.00067 -0.00014 2.19603 A41 0.86058 0.00000 0.00000 0.01408 0.01422 0.87480 A42 0.92781 -0.00002 0.00000 0.00232 0.00236 0.93017 A43 0.84373 -0.00002 0.00000 0.01138 0.01120 0.85493 A44 0.83506 0.00000 0.00000 0.00605 0.00606 0.84111 A45 1.87553 -0.00001 0.00000 -0.00738 -0.00748 1.86805 A46 1.73918 0.00000 0.00000 -0.01033 -0.01050 1.72869 A47 1.72584 -0.00001 0.00000 -0.02808 -0.02816 1.69768 A48 2.22599 0.00001 0.00000 0.02542 0.02536 2.25135 A49 1.86726 0.00001 0.00000 -0.00070 -0.00082 1.86644 A50 2.19882 0.00000 0.00000 0.00160 0.00172 2.20054 A51 2.10126 0.00000 0.00000 0.00328 0.00331 2.10457 A52 1.87481 0.00001 0.00000 0.00799 0.00771 1.88252 A53 1.73839 -0.00001 0.00000 0.00217 0.00209 1.74048 A54 1.86717 0.00001 0.00000 0.00051 0.00068 1.86785 A55 2.19873 0.00000 0.00000 -0.00103 -0.00104 2.19769 A56 2.10149 -0.00001 0.00000 -0.00120 -0.00130 2.10020 A57 1.90336 -0.00001 0.00000 -0.00057 -0.00064 1.90271 A58 2.35350 0.00001 0.00000 0.00016 0.00020 2.35370 A59 2.02633 0.00000 0.00000 0.00040 0.00044 2.02677 A60 1.76146 -0.00001 0.00000 -0.01387 -0.01426 1.74719 A61 1.88346 0.00000 0.00000 0.00011 0.00021 1.88367 A62 1.90338 -0.00002 0.00000 0.00063 0.00052 1.90390 A63 2.35331 0.00003 0.00000 -0.00070 -0.00086 2.35245 A64 2.02649 -0.00001 0.00000 0.00007 0.00035 2.02684 D1 0.00122 -0.00001 0.00000 -0.01000 -0.00999 -0.00876 D2 2.97444 -0.00001 0.00000 -0.01056 -0.01057 2.96386 D3 -2.97196 -0.00001 0.00000 -0.01163 -0.01159 -2.98355 D4 0.00125 -0.00001 0.00000 -0.01219 -0.01217 -0.01092 D5 0.59882 0.00001 0.00000 -0.00252 -0.00258 0.59624 D6 -2.94876 0.00000 0.00000 0.00019 0.00019 -2.94857 D7 -1.19631 0.00000 0.00000 -0.00142 -0.00134 -1.19765 D8 -1.63294 0.00000 0.00000 0.00320 0.00334 -1.62960 D9 -2.71184 0.00001 0.00000 -0.00091 -0.00100 -2.71284 D10 0.02377 0.00000 0.00000 0.00180 0.00177 0.02554 D11 1.77622 0.00000 0.00000 0.00019 0.00024 1.77646 D12 1.33959 0.00000 0.00000 0.00481 0.00492 1.34451 D13 -0.59971 0.00000 0.00000 -0.00141 -0.00135 -0.60107 D14 2.94948 -0.00001 0.00000 0.00410 0.00409 2.95356 D15 1.19639 0.00000 0.00000 -0.00008 -0.00009 1.19630 D16 1.63245 0.00000 0.00000 0.00566 0.00552 1.63797 D17 2.71088 0.00000 0.00000 -0.00024 -0.00016 2.71072 D18 -0.02311 0.00000 0.00000 0.00527 0.00528 -0.01783 D19 -1.77620 0.00000 0.00000 0.00108 0.00110 -1.77510 D20 -1.34014 0.00000 0.00000 0.00682 0.00671 -1.33343 D21 0.57239 0.00000 0.00000 0.02579 0.02577 0.59817 D22 2.73583 -0.00001 0.00000 0.02490 0.02483 2.76065 D23 -1.53442 0.00000 0.00000 0.02936 0.02932 -1.50510 D24 -2.95855 0.00000 0.00000 0.02023 0.02026 -2.93829 D25 -0.79512 0.00000 0.00000 0.01934 0.01932 -0.77580 D26 1.21782 0.00001 0.00000 0.02379 0.02381 1.24163 D27 -1.15348 0.00001 0.00000 0.02578 0.02581 -1.12767 D28 1.00995 0.00001 0.00000 0.02489 0.02486 1.03482 D29 3.02289 0.00001 0.00000 0.02935 0.02936 3.05225 D30 -1.24267 0.00001 0.00000 0.01387 0.01389 -1.22878 D31 0.92076 0.00000 0.00000 0.01298 0.01295 0.93371 D32 2.93370 0.00001 0.00000 0.01744 0.01744 2.95114 D33 -1.03792 0.00001 0.00000 0.02644 0.02649 -1.01143 D34 -2.98076 0.00000 0.00000 0.02257 0.02252 -2.95824 D35 1.07006 0.00001 0.00000 0.02235 0.02235 1.09241 D36 -0.87278 -0.00001 0.00000 0.01848 0.01838 -0.85440 D37 3.12920 0.00001 0.00000 0.02572 0.02576 -3.12822 D38 1.18636 0.00000 0.00000 0.02185 0.02179 1.20816 D39 0.00167 0.00000 0.00000 -0.03702 -0.03706 -0.03539 D40 -2.08696 0.00001 0.00000 -0.03615 -0.03624 -2.12320 D41 2.16713 -0.00001 0.00000 -0.03742 -0.03769 2.12944 D42 -2.16372 0.00000 0.00000 -0.04040 -0.04033 -2.20405 D43 2.03083 0.00000 0.00000 -0.03954 -0.03951 1.99133 D44 0.00174 -0.00001 0.00000 -0.04081 -0.04095 -0.03922 D45 2.09024 0.00000 0.00000 -0.03910 -0.03907 2.05117 D46 0.00161 0.00000 0.00000 -0.03824 -0.03825 -0.03664 D47 -2.02749 -0.00001 0.00000 -0.03951 -0.03970 -2.06719 D48 -0.57451 -0.00001 0.00000 0.02667 0.02670 -0.54781 D49 2.95487 0.00001 0.00000 0.02570 0.02564 2.98051 D50 1.15061 0.00000 0.00000 0.02390 0.02381 1.17442 D51 1.24154 0.00000 0.00000 0.01227 0.01227 1.25381 D52 1.53195 -0.00001 0.00000 0.02675 0.02678 1.55874 D53 -1.22186 0.00001 0.00000 0.02578 0.02572 -1.19613 D54 -3.02611 0.00001 0.00000 0.02398 0.02389 -3.00222 D55 -2.93519 0.00000 0.00000 0.01235 0.01235 -2.92284 D56 -2.73780 -0.00001 0.00000 0.02762 0.02767 -2.71013 D57 0.79157 0.00001 0.00000 0.02665 0.02661 0.81818 D58 -1.01268 0.00000 0.00000 0.02485 0.02478 -0.98790 D59 -0.92176 -0.00001 0.00000 0.01322 0.01324 -0.90852 D60 -1.49356 -0.00001 0.00000 -0.01180 -0.01162 -1.50518 D61 -0.89444 0.00000 0.00000 -0.01677 -0.01688 -0.91132 D62 -1.45484 -0.00001 0.00000 -0.03502 -0.03514 -1.48998 D63 -1.83041 0.00002 0.00000 -0.05382 -0.05325 -1.88366 D64 0.70461 -0.00001 0.00000 -0.01163 -0.01168 0.69293 D65 1.30373 0.00000 0.00000 -0.01661 -0.01694 1.28679 D66 0.74333 -0.00001 0.00000 -0.03485 -0.03521 0.70813 D67 0.36776 0.00002 0.00000 -0.05366 -0.05331 0.31445 D68 2.72953 -0.00002 0.00000 -0.01246 -0.01244 2.71708 D69 -2.95453 -0.00002 0.00000 -0.01743 -0.01770 -2.97223 D70 2.76825 -0.00003 0.00000 -0.03567 -0.03597 2.73228 D71 2.39268 0.00001 0.00000 -0.05448 -0.05408 2.33860 D72 2.53857 0.00000 0.00000 -0.00253 -0.00252 2.53605 D73 1.03421 0.00001 0.00000 0.02766 0.02761 1.06181 D74 2.97769 0.00001 0.00000 0.02047 0.02033 2.99802 D75 0.43082 0.00001 0.00000 -0.00614 -0.00615 0.42467 D76 -1.07354 0.00001 0.00000 0.02406 0.02398 -1.04957 D77 0.86994 0.00002 0.00000 0.01687 0.01670 0.88664 D78 -1.62830 -0.00001 0.00000 -0.00828 -0.00825 -1.63656 D79 -3.13267 0.00000 0.00000 0.02191 0.02187 -3.11080 D80 -1.18919 0.00000 0.00000 0.01472 0.01460 -1.17459 D81 -0.59736 0.00000 0.00000 0.01234 0.01227 -0.58509 D82 1.24490 0.00000 0.00000 0.02698 0.02672 1.27162 D83 -1.38127 0.00000 0.00000 0.03261 0.03261 -1.34866 D84 -2.97762 0.00000 0.00000 -0.02087 -0.02112 -2.99874 D85 -1.13535 0.00000 0.00000 -0.00623 -0.00667 -1.14203 D86 2.52166 0.00000 0.00000 -0.00060 -0.00078 2.52088 D87 2.20281 0.00002 0.00000 -0.02951 -0.02931 2.17350 D88 -2.23811 0.00002 0.00000 -0.01487 -0.01486 -2.25297 D89 1.41890 0.00002 0.00000 -0.00924 -0.00897 1.40993 D90 0.32216 0.00000 0.00000 0.03037 0.03037 0.35253 D91 1.12791 0.00000 0.00000 0.01348 0.01327 1.14118 D92 2.40091 -0.00001 0.00000 0.00040 0.00053 2.40144 D93 0.00215 0.00000 0.00000 -0.02972 -0.02974 -0.02759 D94 1.85528 -0.00001 0.00000 -0.02380 -0.02392 1.83136 D95 -1.79034 0.00000 0.00000 -0.02752 -0.02753 -1.81788 D96 -0.84392 0.00000 0.00000 -0.02868 -0.02861 -0.87252 D97 1.00921 -0.00001 0.00000 -0.02276 -0.02278 0.98643 D98 -2.63641 0.00000 0.00000 -0.02648 -0.02640 -2.66281 D99 -1.85221 0.00000 0.00000 -0.01478 -0.01459 -1.86680 D100 0.00092 -0.00001 0.00000 -0.00886 -0.00877 -0.00785 D101 2.63848 0.00000 0.00000 -0.01258 -0.01238 2.62610 D102 1.79360 0.00000 0.00000 -0.02402 -0.02398 1.76962 D103 -2.63645 -0.00001 0.00000 -0.01809 -0.01816 -2.65461 D104 0.00111 -0.00001 0.00000 -0.02182 -0.02178 -0.02067 D105 -1.94112 0.00001 0.00000 0.02064 0.02066 -1.92045 D106 1.20361 0.00001 0.00000 0.01903 0.01895 1.22257 D107 0.00885 0.00001 0.00000 0.00829 0.00818 0.01703 D108 -3.12960 0.00000 0.00000 0.00669 0.00646 -3.12314 D109 2.68007 0.00001 0.00000 0.01642 0.01649 2.69655 D110 -0.45839 0.00001 0.00000 0.01481 0.01477 -0.44361 D111 1.93843 0.00001 0.00000 0.01642 0.01611 1.95454 D112 -1.20611 0.00001 0.00000 0.01544 0.01528 -1.19083 D113 -0.01041 0.00000 0.00000 0.00670 0.00667 -0.00374 D114 3.12824 0.00000 0.00000 0.00572 0.00583 3.13407 D115 -2.68169 0.00000 0.00000 0.01015 0.01000 -2.67170 D116 0.45696 -0.00001 0.00000 0.00918 0.00916 0.46612 D117 -1.08036 -0.00001 0.00000 -0.02724 -0.02707 -1.10743 D118 0.01595 0.00000 0.00000 -0.00148 -0.00152 0.01443 D119 2.06356 -0.00001 0.00000 -0.02647 -0.02641 2.03715 D120 -3.12332 0.00000 0.00000 -0.00071 -0.00086 -3.12418 D121 -0.01537 0.00000 0.00000 -0.00407 -0.00398 -0.01935 D122 3.12374 0.00000 0.00000 -0.00280 -0.00263 3.12111 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.106279 0.001800 NO RMS Displacement 0.019245 0.001200 NO Predicted change in Energy=-1.777320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030430 0.716159 -0.975491 2 6 0 1.415856 -0.500060 -0.407161 3 6 0 0.419696 -1.356837 0.059090 4 6 0 -0.814203 -0.784869 0.660933 5 6 0 -1.252352 0.524030 0.018624 6 6 0 -0.333148 0.998010 -1.052977 7 1 0 1.767639 1.351263 -1.486845 8 1 0 2.460808 -0.835644 -0.476987 9 1 0 0.663137 -2.391880 0.349707 10 1 0 -1.654405 -1.530337 0.619472 11 1 0 -0.602689 -0.605122 1.752562 12 1 0 -1.290119 1.327765 0.806218 13 1 0 -2.299073 0.423723 -0.382705 14 1 0 -0.689752 1.852447 -1.651552 15 6 0 -0.666985 -0.549742 -2.534533 16 6 0 -0.301368 -1.775902 -1.940667 17 6 0 -1.562482 -2.491888 -1.608125 18 8 0 -2.659639 -1.695069 -1.996800 19 6 0 -2.154478 -0.515335 -2.577856 20 8 0 -2.984851 0.278897 -2.990975 21 8 0 -1.833145 -3.568094 -1.099818 22 1 0 -0.076239 0.015702 -3.259905 23 1 0 0.615443 -2.336310 -2.139500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396689 0.000000 3 C 2.395969 1.394200 0.000000 4 C 2.886804 2.488997 1.487235 0.000000 5 C 2.497253 2.889531 2.516951 1.522416 0.000000 6 C 1.394557 2.391716 2.710862 2.519436 1.489268 7 H 1.099235 2.171834 3.397157 3.980190 3.474348 8 H 2.168543 1.099735 2.173743 3.467439 3.985210 9 H 3.398670 2.172193 1.102286 2.204967 3.504461 10 H 3.846946 3.397345 2.155464 1.124003 2.177864 11 H 3.443129 2.958034 2.116174 1.126366 2.168775 12 H 2.988896 3.483609 3.269367 2.170444 1.125931 13 H 3.394482 3.828142 3.279830 2.180531 1.125501 14 H 2.169617 3.393580 3.802194 3.509773 2.206966 15 C 2.629512 2.977651 2.925604 3.207484 2.830945 16 C 2.985903 2.632162 2.166698 2.830807 3.167472 17 C 4.173126 3.778914 2.827892 2.936402 3.440677 18 O 4.524787 4.534828 3.717982 3.361197 3.311615 19 C 3.771975 4.178450 3.779945 3.515500 2.938677 20 O 4.513962 5.162276 4.854839 4.379468 3.481283 21 O 5.154643 4.522015 3.362739 3.447438 4.281789 22 H 2.633230 3.260446 3.625679 4.069210 3.519999 23 H 3.293129 2.648297 2.414847 3.506178 4.040756 6 7 8 9 10 6 C 0.000000 7 H 2.174014 0.000000 8 H 3.391200 2.506562 0.000000 9 H 3.801508 4.313231 2.517323 0.000000 10 H 3.306864 4.944753 4.315067 2.487173 0.000000 11 H 3.242488 4.465384 3.795925 2.600543 1.801672 12 H 2.116869 3.822116 4.516238 4.226035 2.887270 13 H 2.154978 4.314812 4.924567 4.151956 2.288735 14 H 1.102507 2.513382 4.304819 4.883611 4.187044 15 C 2.168408 3.261727 3.754773 3.671721 3.447363 16 C 2.912661 3.777023 3.264362 2.560374 2.906084 17 C 3.741502 5.086671 4.495495 2.965887 2.428007 18 O 3.681852 5.398238 5.409937 4.127042 2.807581 19 C 2.816508 4.478560 5.081054 4.475601 3.391638 20 O 3.362215 5.098876 6.100617 5.621478 4.251910 21 O 4.806401 6.108642 5.127595 3.117054 2.672145 22 H 2.429293 2.885715 3.860832 4.401412 4.464349 23 H 3.632912 3.918126 2.901952 2.490284 3.662476 11 12 13 14 15 11 H 0.000000 12 H 2.259243 0.000000 13 H 2.914722 1.802448 0.000000 14 H 4.199431 2.583866 2.498227 0.000000 15 C 4.287934 3.882518 2.870838 2.559430 0.000000 16 C 3.886060 4.260957 3.355059 3.660511 1.410609 17 C 3.971813 4.526917 3.247308 4.431341 2.330681 18 O 4.413246 4.343964 2.687860 4.072409 2.360424 19 C 4.600938 3.949189 2.391951 2.934255 1.488522 20 O 5.381200 4.288462 2.700803 3.088298 2.503495 21 O 4.292935 5.281788 4.082395 5.567227 3.539602 22 H 5.078129 4.441663 3.658655 2.517306 1.093102 23 H 4.430463 5.072856 4.381611 4.414444 2.234389 16 17 18 19 20 16 C 0.000000 17 C 1.487827 0.000000 18 O 2.360323 1.410582 0.000000 19 C 2.330033 2.279824 1.408753 0.000000 20 O 3.539269 3.407735 2.233985 1.221061 0.000000 21 O 2.503062 1.220596 2.235149 3.406932 4.438721 22 H 2.236273 3.350418 3.346061 2.250838 2.932851 23 H 1.092764 2.247202 3.340316 3.343736 4.530610 21 22 23 21 O 0.000000 22 H 4.538313 0.000000 23 H 2.931520 2.695495 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 -2.287346 -0.763981 -0.638240 2 6 0 -2.319598 0.631693 -0.680562 3 6 0 -1.403390 1.337843 0.097712 4 6 0 -0.993597 0.793297 1.419607 5 6 0 -0.926518 -0.727221 1.455338 6 6 0 -1.330394 -1.370947 0.174548 7 1 0 -2.887219 -1.357293 -1.342833 8 1 0 -2.939603 1.147262 -1.428357 9 1 0 -1.274852 2.424243 -0.037373 10 1 0 -0.005334 1.226387 1.734490 11 1 0 -1.750082 1.145060 2.176373 12 1 0 -1.621133 -1.109131 2.254947 13 1 0 0.108038 -1.059494 1.748665 14 1 0 -1.147830 -2.455752 0.101121 15 6 0 0.301746 -0.718487 -1.095259 16 6 0 0.276924 0.691846 -1.108031 17 6 0 1.397585 1.154958 -0.245897 18 8 0 2.072787 0.030690 0.273589 19 6 0 1.445484 -1.124328 -0.233370 20 8 0 1.929218 -2.192468 0.107321 21 8 0 1.834603 2.245194 0.086150 22 1 0 -0.054430 -1.375875 -1.892662 23 1 0 -0.085803 1.319231 -1.925925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201715 0.8837805 0.6770035 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7897765335 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.503550648994E-01 A.U. after 19 cycles Convg = 0.5212D-08 -V/T = 0.9997 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 -0.000311776 -0.000834682 0.000982328 2 6 0.001815549 0.000623599 -0.000532376 3 6 0.000809488 -0.000487787 -0.000752297 4 6 -0.001996901 0.001121268 0.000816849 5 6 -0.000458153 0.000204834 -0.000045306 6 6 0.000078558 0.000585226 -0.001275159 7 1 -0.000021220 -0.000008725 -0.000117077 8 1 -0.000079445 -0.000196435 0.000277359 9 1 -0.000021156 -0.000036415 -0.000123190 10 1 0.000248129 -0.000273957 -0.000012401 11 1 -0.000060652 -0.000262252 0.000085839 12 1 -0.000195124 -0.000016867 0.000124012 13 1 0.000732971 0.000366422 0.000610953 14 1 -0.000353595 -0.000048454 0.000142768 15 6 -0.000435872 0.000237982 0.000621140 16 6 0.000644360 -0.000351815 -0.000061705 17 6 -0.000547268 0.000024614 -0.000462712 18 8 0.000174364 -0.000866413 0.000364829 19 6 -0.000089044 0.000990808 -0.000782662 20 8 0.000604646 -0.000620032 0.000302063 21 8 -0.000123608 0.000312322 -0.000139207 22 1 -0.000408946 -0.000457643 0.000138529 23 1 -0.000005305 -0.000005598 -0.000162577 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996901 RMS 0.000571608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001787041 RMS 0.000215561 Search for a saddle point. Step number 59 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 28 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 53 54 55 56 57 58 59 Eigenvalues --- -0.07646 0.00074 0.00184 0.00421 0.00583 Eigenvalues --- 0.00683 0.00911 0.00968 0.01114 0.01180 Eigenvalues --- 0.01341 0.01600 0.01684 0.01859 0.02336 Eigenvalues --- 0.02424 0.02509 0.02720 0.02883 0.03068 Eigenvalues --- 0.03230 0.03300 0.03457 0.03536 0.03693 Eigenvalues --- 0.03911 0.04247 0.05165 0.05443 0.05692 Eigenvalues --- 0.06081 0.06721 0.07822 0.09122 0.09594 Eigenvalues --- 0.10033 0.11315 0.12853 0.13749 0.17751 Eigenvalues --- 0.21464 0.21666 0.23516 0.25770 0.27504 Eigenvalues --- 0.28488 0.29524 0.30417 0.31737 0.32323 Eigenvalues --- 0.34087 0.34656 0.35175 0.35594 0.35897 Eigenvalues --- 0.37134 0.42472 0.57885 0.64129 0.67562 Eigenvalues --- 0.77670 0.94443 1.216051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 D101 D109 1 0.46647 0.41320 0.19487 0.17407 0.16828 D103 D98 D115 D110 D95 1 -0.16739 0.16738 -0.16338 0.15846 0.14758 RFO step: Lambda0=3.663335976D-06 Lambda=-1.25999617D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01509752 RMS(Int)= 0.00022233 Iteration 2 RMS(Cart)= 0.00018597 RMS(Int)= 0.00009278 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63936 -0.00013 0.00000 0.00005 0.00008 2.63944 R2 2.63533 0.00058 0.00000 -0.00041 -0.00041 2.63492 R3 2.07725 0.00004 0.00000 0.00052 0.00052 2.07777 R4 2.63466 0.00078 0.00000 0.00033 0.00036 2.63502 R5 2.07820 -0.00003 0.00000 -0.00051 -0.00051 2.07769 R6 2.81047 0.00179 0.00000 0.00507 0.00518 2.81565 R7 2.08302 0.00000 0.00000 -0.00012 -0.00012 2.08290 R8 4.09447 0.00005 0.00000 0.00635 0.00628 4.10075 R9 4.56340 0.00008 0.00000 0.01455 0.01469 4.57808 R10 2.87695 -0.00007 0.00000 -0.00071 -0.00067 2.87628 R11 2.12406 0.00000 0.00000 -0.00004 -0.00004 2.12402 R12 2.12852 0.00003 0.00000 -0.00037 -0.00037 2.12816 R13 2.81431 0.00033 0.00000 0.00112 0.00104 2.81535 R14 2.12770 0.00008 0.00000 0.00041 0.00041 2.12811 R15 2.12689 -0.00074 0.00000 -0.00292 -0.00284 2.12404 R16 2.08344 0.00000 0.00000 -0.00050 -0.00050 2.08294 R17 4.09770 -0.00004 0.00000 0.00518 0.00513 4.10282 R18 4.59070 -0.00009 0.00000 -0.00943 -0.00940 4.58130 R19 5.42510 0.00006 0.00000 0.02781 0.02758 5.45268 R20 5.07932 0.00034 0.00000 0.11450 0.11431 5.19363 R21 4.52013 0.00021 0.00000 0.03947 0.03950 4.55963 R22 5.10378 -0.00015 0.00000 -0.01003 -0.00995 5.09383 R23 2.66567 0.00006 0.00000 -0.00101 -0.00095 2.66472 R24 2.81290 -0.00034 0.00000 -0.00097 -0.00091 2.81199 R25 2.06566 -0.00044 0.00000 -0.00119 -0.00115 2.06452 R26 2.81158 0.00028 0.00000 0.00091 0.00089 2.81247 R27 2.06503 0.00006 0.00000 -0.00037 -0.00037 2.06465 R28 2.66561 -0.00052 0.00000 -0.00178 -0.00192 2.66370 R29 2.30659 -0.00031 0.00000 -0.00013 -0.00013 2.30646 R30 2.66216 0.00031 0.00000 0.00157 0.00176 2.66392 R31 2.30747 -0.00076 0.00000 -0.00119 -0.00102 2.30645 A1 2.05831 0.00064 0.00000 0.00365 0.00359 2.06190 A2 2.10288 -0.00030 0.00000 -0.00177 -0.00174 2.10114 A3 2.10964 -0.00036 0.00000 -0.00216 -0.00213 2.10751 A4 2.06466 -0.00068 0.00000 -0.00342 -0.00345 2.06121 A5 2.09682 0.00065 0.00000 0.00472 0.00473 2.10155 A6 2.10903 0.00002 0.00000 -0.00119 -0.00117 2.10786 A7 2.08494 0.00015 0.00000 0.00353 0.00350 2.08844 A8 2.10298 -0.00013 0.00000 0.00006 0.00006 2.10304 A9 1.61880 0.00023 0.00000 0.00087 0.00087 1.61967 A10 1.45742 0.00012 0.00000 -0.00709 -0.00703 1.45039 A11 2.02380 -0.00003 0.00000 -0.00172 -0.00169 2.02210 A12 1.74342 -0.00016 0.00000 -0.00124 -0.00127 1.74216 A13 2.20393 -0.00015 0.00000 -0.00127 -0.00138 2.20255 A14 1.70643 -0.00005 0.00000 -0.00428 -0.00429 1.70214 A15 1.41140 -0.00001 0.00000 0.00393 0.00396 1.41536 A16 1.98089 -0.00018 0.00000 0.00047 0.00029 1.98118 A17 1.92856 -0.00017 0.00000 -0.00458 -0.00458 1.92398 A18 1.87315 -0.00001 0.00000 -0.00052 -0.00041 1.87274 A19 1.91720 0.00025 0.00000 0.00329 0.00337 1.92056 A20 1.90258 0.00018 0.00000 0.00258 0.00262 1.90520 A21 1.85663 -0.00007 0.00000 -0.00135 -0.00140 1.85523 A22 1.98185 0.00004 0.00000 -0.00044 -0.00055 1.98129 A23 1.90525 -0.00002 0.00000 -0.00006 -0.00004 1.90521 A24 1.91928 -0.00006 0.00000 0.00037 0.00049 1.91977 A25 1.87218 0.00013 0.00000 0.00131 0.00138 1.87356 A26 1.92389 -0.00005 0.00000 0.00031 0.00020 1.92409 A27 1.85652 -0.00004 0.00000 -0.00156 -0.00154 1.85498 A28 2.09348 -0.00004 0.00000 -0.00388 -0.00385 2.08963 A29 2.09793 0.00026 0.00000 0.00500 0.00501 2.10295 A30 1.61505 -0.00006 0.00000 0.00303 0.00298 1.61803 A31 1.43573 0.00004 0.00000 0.01049 0.01053 1.44626 A32 2.02381 -0.00021 0.00000 -0.00188 -0.00191 2.02190 A33 1.74105 0.00004 0.00000 -0.00012 -0.00016 1.74089 A34 2.20218 -0.00006 0.00000 -0.00062 -0.00075 2.20143 A35 1.70361 0.00002 0.00000 -0.00084 -0.00079 1.70282 A36 1.42463 0.00012 0.00000 -0.00618 -0.00615 1.41848 A37 1.33746 0.00016 0.00000 -0.00965 -0.00966 1.32780 A38 1.99231 0.00005 0.00000 -0.03033 -0.03016 1.96215 A39 1.88180 0.00008 0.00000 -0.01341 -0.01365 1.86814 A40 2.19603 0.00000 0.00000 0.00055 0.00004 2.19607 A41 0.87480 -0.00008 0.00000 -0.01166 -0.01157 0.86323 A42 0.93017 -0.00018 0.00000 -0.00235 -0.00233 0.92784 A43 0.85493 -0.00009 0.00000 -0.00922 -0.00932 0.84561 A44 0.84111 -0.00009 0.00000 -0.00487 -0.00487 0.83624 A45 1.86805 0.00014 0.00000 0.00685 0.00679 1.87483 A46 1.72869 -0.00010 0.00000 0.00888 0.00878 1.73747 A47 1.69768 0.00017 0.00000 0.02300 0.02295 1.72063 A48 2.25135 0.00002 0.00000 -0.02043 -0.02047 2.23089 A49 1.86644 0.00020 0.00000 0.00129 0.00121 1.86765 A50 2.20054 -0.00016 0.00000 -0.00191 -0.00184 2.19870 A51 2.10457 -0.00012 0.00000 -0.00301 -0.00298 2.10159 A52 1.88252 -0.00006 0.00000 -0.00688 -0.00705 1.87546 A53 1.74048 0.00017 0.00000 -0.00074 -0.00079 1.73969 A54 1.86785 -0.00025 0.00000 -0.00108 -0.00097 1.86688 A55 2.19769 0.00001 0.00000 0.00107 0.00106 2.19875 A56 2.10020 0.00020 0.00000 0.00125 0.00119 2.10139 A57 1.90271 0.00011 0.00000 0.00079 0.00074 1.90346 A58 2.35370 0.00017 0.00000 -0.00019 -0.00016 2.35353 A59 2.02677 -0.00028 0.00000 -0.00060 -0.00057 2.02619 A60 1.74719 0.00015 0.00000 0.01161 0.01136 1.75855 A61 1.88367 0.00006 0.00000 -0.00023 -0.00016 1.88351 A62 1.90390 -0.00012 0.00000 -0.00071 -0.00078 1.90312 A63 2.35245 0.00012 0.00000 0.00101 0.00091 2.35336 A64 2.02684 0.00000 0.00000 -0.00030 -0.00014 2.02670 D1 -0.00876 0.00001 0.00000 0.00771 0.00771 -0.00105 D2 2.96386 -0.00006 0.00000 0.00830 0.00829 2.97216 D3 -2.98355 0.00014 0.00000 0.00970 0.00972 -2.97383 D4 -0.01092 0.00007 0.00000 0.01029 0.01030 -0.00062 D5 0.59624 0.00013 0.00000 0.00273 0.00269 0.59893 D6 -2.94857 0.00010 0.00000 0.00014 0.00014 -2.94843 D7 -1.19765 0.00013 0.00000 0.00174 0.00178 -1.19587 D8 -1.62960 0.00019 0.00000 -0.00201 -0.00192 -1.63151 D9 -2.71284 0.00001 0.00000 0.00077 0.00072 -2.71212 D10 0.02554 -0.00002 0.00000 -0.00181 -0.00184 0.02370 D11 1.77646 0.00001 0.00000 -0.00022 -0.00019 1.77626 D12 1.34451 0.00007 0.00000 -0.00396 -0.00389 1.34062 D13 -0.60107 -0.00005 0.00000 0.00058 0.00061 -0.60046 D14 2.95356 -0.00001 0.00000 -0.00419 -0.00420 2.94936 D15 1.19630 -0.00007 0.00000 0.00029 0.00028 1.19658 D16 1.63797 -0.00010 0.00000 -0.00433 -0.00442 1.63355 D17 2.71072 -0.00004 0.00000 -0.00062 -0.00057 2.71016 D18 -0.01783 -0.00001 0.00000 -0.00539 -0.00538 -0.02321 D19 -1.77510 -0.00006 0.00000 -0.00091 -0.00089 -1.77599 D20 -1.33343 -0.00010 0.00000 -0.00552 -0.00559 -1.33902 D21 0.59817 0.00014 0.00000 -0.01969 -0.01970 0.57846 D22 2.76065 0.00021 0.00000 -0.01855 -0.01860 2.74205 D23 -1.50510 0.00003 0.00000 -0.02286 -0.02288 -1.52798 D24 -2.93829 0.00008 0.00000 -0.01479 -0.01477 -2.95306 D25 -0.77580 0.00015 0.00000 -0.01365 -0.01367 -0.78947 D26 1.24163 -0.00003 0.00000 -0.01796 -0.01795 1.22368 D27 -1.12767 -0.00008 0.00000 -0.02091 -0.02089 -1.14857 D28 1.03482 -0.00001 0.00000 -0.01977 -0.01979 1.01503 D29 3.05225 -0.00019 0.00000 -0.02408 -0.02407 3.02818 D30 -1.22878 -0.00005 0.00000 -0.01153 -0.01152 -1.24030 D31 0.93371 0.00001 0.00000 -0.01039 -0.01042 0.92330 D32 2.95114 -0.00016 0.00000 -0.01470 -0.01470 2.93644 D33 -1.01143 -0.00021 0.00000 -0.02124 -0.02120 -1.03264 D34 -2.95824 0.00001 0.00000 -0.01760 -0.01764 -2.97588 D35 1.09241 -0.00002 0.00000 -0.01761 -0.01761 1.07480 D36 -0.85440 0.00020 0.00000 -0.01397 -0.01404 -0.86845 D37 -3.12822 -0.00011 0.00000 -0.02087 -0.02084 3.13413 D38 1.20816 0.00011 0.00000 -0.01723 -0.01727 1.19088 D39 -0.03539 0.00009 0.00000 0.02938 0.02935 -0.00604 D40 -2.12320 -0.00009 0.00000 0.02804 0.02798 -2.09522 D41 2.12944 0.00001 0.00000 0.02974 0.02958 2.15902 D42 -2.20405 0.00025 0.00000 0.03251 0.03256 -2.17149 D43 1.99133 0.00008 0.00000 0.03117 0.03119 2.02252 D44 -0.03922 0.00017 0.00000 0.03288 0.03279 -0.00643 D45 2.05117 0.00009 0.00000 0.03082 0.03083 2.08200 D46 -0.03664 -0.00008 0.00000 0.02948 0.02947 -0.00718 D47 -2.06719 0.00001 0.00000 0.03118 0.03107 -2.03612 D48 -0.54781 0.00000 0.00000 -0.02144 -0.02143 -0.56923 D49 2.98051 -0.00007 0.00000 -0.02053 -0.02057 2.95994 D50 1.17442 -0.00006 0.00000 -0.01895 -0.01901 1.15541 D51 1.25381 -0.00003 0.00000 -0.01009 -0.01009 1.24371 D52 1.55874 0.00009 0.00000 -0.02088 -0.02086 1.53787 D53 -1.19613 0.00002 0.00000 -0.01997 -0.02001 -1.21614 D54 -3.00222 0.00003 0.00000 -0.01839 -0.01845 -3.02067 D55 -2.92284 0.00006 0.00000 -0.00953 -0.00953 -2.93237 D56 -2.71013 0.00009 0.00000 -0.02184 -0.02182 -2.73195 D57 0.81818 0.00002 0.00000 -0.02093 -0.02096 0.79723 D58 -0.98790 0.00003 0.00000 -0.01935 -0.01940 -1.00730 D59 -0.90852 0.00006 0.00000 -0.01049 -0.01048 -0.91900 D60 -1.50518 -0.00005 0.00000 0.00938 0.00950 -1.49568 D61 -0.91132 -0.00004 0.00000 0.01325 0.01318 -0.89814 D62 -1.48998 -0.00010 0.00000 0.02783 0.02775 -1.46224 D63 -1.88366 0.00004 0.00000 0.04183 0.04217 -1.84150 D64 0.69293 -0.00007 0.00000 0.00931 0.00928 0.70221 D65 1.28679 -0.00007 0.00000 0.01318 0.01296 1.29976 D66 0.70813 -0.00012 0.00000 0.02776 0.02753 0.73566 D67 0.31445 0.00002 0.00000 0.04175 0.04195 0.35640 D68 2.71708 0.00004 0.00000 0.01015 0.01016 2.72725 D69 -2.97223 0.00004 0.00000 0.01402 0.01385 -2.95839 D70 2.73228 -0.00001 0.00000 0.02860 0.02841 2.76069 D71 2.33860 0.00013 0.00000 0.04259 0.04283 2.38143 D72 2.53605 -0.00018 0.00000 0.00144 0.00144 2.53750 D73 1.06181 -0.00025 0.00000 -0.02243 -0.02248 1.03933 D74 2.99802 -0.00002 0.00000 -0.01560 -0.01569 2.98233 D75 0.42467 -0.00013 0.00000 0.00475 0.00474 0.42941 D76 -1.04957 -0.00019 0.00000 -0.01912 -0.01918 -1.06875 D77 0.88664 0.00003 0.00000 -0.01229 -0.01240 0.87424 D78 -1.63656 0.00007 0.00000 0.00696 0.00698 -1.62957 D79 -3.11080 0.00001 0.00000 -0.01691 -0.01694 -3.12774 D80 -1.17459 0.00023 0.00000 -0.01008 -0.01015 -1.18475 D81 -0.58509 -0.00009 0.00000 -0.00967 -0.00971 -0.59480 D82 1.27162 -0.00004 0.00000 -0.02037 -0.02054 1.25108 D83 -1.34866 -0.00005 0.00000 -0.02480 -0.02480 -1.37346 D84 -2.99874 -0.00005 0.00000 0.01624 0.01608 -2.98266 D85 -1.14203 0.00001 0.00000 0.00554 0.00524 -1.13678 D86 2.52088 -0.00001 0.00000 0.00111 0.00099 2.52186 D87 2.17350 -0.00006 0.00000 0.02266 0.02276 2.19626 D88 -2.25297 0.00000 0.00000 0.01195 0.01193 -2.24104 D89 1.40993 -0.00002 0.00000 0.00752 0.00767 1.41760 D90 0.35253 -0.00010 0.00000 -0.02378 -0.02378 0.32876 D91 1.14118 0.00001 0.00000 -0.01052 -0.01065 1.13052 D92 2.40144 -0.00015 0.00000 -0.00089 -0.00081 2.40063 D93 -0.02759 -0.00007 0.00000 0.02354 0.02353 -0.00406 D94 1.83136 0.00000 0.00000 0.01939 0.01932 1.85068 D95 -1.81788 -0.00004 0.00000 0.02212 0.02212 -1.79576 D96 -0.87252 -0.00001 0.00000 0.02254 0.02257 -0.84995 D97 0.98643 0.00006 0.00000 0.01839 0.01836 1.00479 D98 -2.66281 0.00003 0.00000 0.02112 0.02116 -2.64165 D99 -1.86680 -0.00010 0.00000 0.01033 0.01043 -1.85637 D100 -0.00785 -0.00003 0.00000 0.00618 0.00623 -0.00162 D101 2.62610 -0.00007 0.00000 0.00891 0.00903 2.63513 D102 1.76962 0.00008 0.00000 0.01849 0.01849 1.78811 D103 -2.65461 0.00014 0.00000 0.01433 0.01429 -2.64033 D104 -0.02067 0.00011 0.00000 0.01707 0.01709 -0.00358 D105 -1.92045 -0.00010 0.00000 -0.01667 -0.01666 -1.93711 D106 1.22257 -0.00004 0.00000 -0.01468 -0.01473 1.20783 D107 0.01703 0.00008 0.00000 -0.00543 -0.00549 0.01154 D108 -3.12314 0.00014 0.00000 -0.00344 -0.00357 -3.12671 D109 2.69655 -0.00010 0.00000 -0.01276 -0.01272 2.68383 D110 -0.44361 -0.00004 0.00000 -0.01077 -0.01079 -0.45441 D111 1.95454 -0.00010 0.00000 -0.01317 -0.01335 1.94119 D112 -1.19083 -0.00005 0.00000 -0.01212 -0.01222 -1.20305 D113 -0.00374 -0.00003 0.00000 -0.00504 -0.00505 -0.00880 D114 3.13407 0.00002 0.00000 -0.00399 -0.00392 3.13015 D115 -2.67170 0.00006 0.00000 -0.00757 -0.00767 -2.67937 D116 0.46612 0.00011 0.00000 -0.00653 -0.00654 0.45958 D117 -1.10743 0.00007 0.00000 0.02152 0.02164 -1.08579 D118 0.01443 0.00008 0.00000 0.00161 0.00159 0.01602 D119 2.03715 0.00003 0.00000 0.02070 0.02074 2.05789 D120 -3.12418 0.00004 0.00000 0.00079 0.00069 -3.12349 D121 -0.01935 -0.00010 0.00000 0.00227 0.00232 -0.01703 D122 3.12111 -0.00014 0.00000 0.00070 0.00080 3.12191 Item Value Threshold Converged? Maximum Force 0.001787 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.084697 0.001800 NO RMS Displacement 0.015143 0.001200 NO Predicted change in Energy=-6.474649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036042 0.713625 -0.975751 2 6 0 1.416764 -0.501176 -0.401154 3 6 0 0.413419 -1.352453 0.060320 4 6 0 -0.827198 -0.777197 0.651915 5 6 0 -1.244290 0.544065 0.021861 6 6 0 -0.325133 1.005023 -1.056209 7 1 0 1.776756 1.340934 -1.492222 8 1 0 2.460411 -0.841946 -0.460301 9 1 0 0.649622 -2.388663 0.352506 10 1 0 -1.669492 -1.518460 0.585502 11 1 0 -0.632150 -0.617983 1.749581 12 1 0 -1.259131 1.343390 0.814998 13 1 0 -2.295371 0.468543 -0.369151 14 1 0 -0.679968 1.857337 -1.658368 15 6 0 -0.676252 -0.551188 -2.528854 16 6 0 -0.295973 -1.777561 -1.945931 17 6 0 -1.549543 -2.509768 -1.618122 18 8 0 -2.655326 -1.719811 -1.992410 19 6 0 -2.163729 -0.528013 -2.562642 20 8 0 -3.003252 0.262834 -2.961933 21 8 0 -1.808121 -3.594362 -1.121658 22 1 0 -0.097525 0.019038 -3.259239 23 1 0 0.627523 -2.325298 -2.148030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396729 0.000000 3 C 2.393696 1.394393 0.000000 4 C 2.888514 2.494095 1.489978 0.000000 5 C 2.494774 2.890100 2.519178 1.522060 0.000000 6 C 1.394340 2.394147 2.711050 2.519140 1.489821 7 H 1.099507 2.171036 3.394615 3.983012 3.471911 8 H 2.171248 1.099465 2.172980 3.471253 3.984761 9 H 3.396730 2.172352 1.102223 2.206234 3.506725 10 H 3.839223 3.396076 2.154506 1.123984 2.180023 11 H 3.461716 2.972768 2.118079 1.126171 2.170273 12 H 2.978456 3.470138 3.261062 2.170265 1.126146 13 H 3.395047 3.836838 3.292115 2.179444 1.123996 14 H 2.172265 3.396978 3.801596 3.507115 2.205972 15 C 2.635115 2.985017 2.921170 3.192359 2.833442 16 C 2.986891 2.636089 2.170023 2.834031 3.187705 17 C 4.181883 3.783441 2.830153 2.945616 3.479744 18 O 4.536673 4.538621 3.710236 3.350079 3.342671 19 C 3.781326 4.182425 3.768464 3.490241 2.945230 20 O 4.523719 5.165060 4.839092 4.344741 3.475064 21 O 5.164233 4.526236 3.370233 3.470474 4.330372 22 H 2.642299 3.276026 3.627882 4.057529 3.515159 23 H 3.282709 2.646110 2.422618 3.514615 4.055287 6 7 8 9 10 6 C 0.000000 7 H 2.172759 0.000000 8 H 3.394946 2.509425 0.000000 9 H 3.801543 4.310840 2.516335 0.000000 10 H 3.297042 4.936568 4.313639 2.487938 0.000000 11 H 3.255897 4.488816 3.807581 2.594237 1.800560 12 H 2.118551 3.813118 4.498563 4.217280 2.900215 13 H 2.154460 4.313302 4.933879 4.166222 2.291565 14 H 1.102244 2.515903 4.310856 4.882616 4.172543 15 C 2.171120 3.266800 3.768568 3.665582 3.409011 16 C 2.921512 3.771879 3.268046 2.559377 2.891685 17 C 3.764131 5.089992 4.494653 2.955396 2.419306 18 O 3.705535 5.409408 5.411910 4.107149 2.767317 19 C 2.828423 4.490678 5.089309 4.458144 3.337075 20 O 3.369711 5.115743 6.109854 5.599949 4.187627 21 O 4.833000 6.111122 5.121871 3.109240 2.691279 22 H 2.424318 2.895288 3.888237 4.404538 4.429110 23 H 3.631896 3.897702 2.899696 2.501436 3.660528 11 12 13 14 15 11 H 0.000000 12 H 2.261312 0.000000 13 H 2.904457 1.800377 0.000000 14 H 4.212317 2.591739 2.490051 0.000000 15 C 4.279183 3.887225 2.885432 2.561006 0.000000 16 C 3.887730 4.276766 3.395410 3.666418 1.410107 17 C 3.970123 4.566315 3.314593 4.453019 2.329829 18 O 4.394287 4.383388 2.748350 4.099952 2.360124 19 C 4.577018 3.965967 2.412852 2.951127 1.488041 20 O 5.347553 4.298228 2.695539 3.104733 2.503022 21 O 4.299506 5.332300 4.160634 5.593014 3.538677 22 H 5.077391 4.438766 3.658578 2.506266 1.092495 23 H 4.437687 5.079199 4.417383 4.409505 2.234350 16 17 18 19 20 16 C 0.000000 17 C 1.488295 0.000000 18 O 2.360517 1.409568 0.000000 19 C 2.330282 2.279626 1.409685 0.000000 20 O 3.539044 3.406820 2.234258 1.220521 0.000000 21 O 2.503355 1.220526 2.233810 3.406668 4.437670 22 H 2.234262 3.346114 3.342274 2.248046 2.931054 23 H 1.092568 2.248209 3.341845 3.345627 4.532482 21 22 23 21 O 0.000000 22 H 4.533437 0.000000 23 H 2.931949 2.693769 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 -2.304711 -0.707246 -0.660088 2 6 0 -2.309307 0.689459 -0.666978 3 6 0 -1.375679 1.353212 0.128070 4 6 0 -0.970926 0.765866 1.436211 5 6 0 -0.961268 -0.756155 1.441498 6 6 0 -1.366300 -1.357795 0.140135 7 1 0 -2.911536 -1.268994 -1.384739 8 1 0 -2.919175 1.240388 -1.397293 9 1 0 -1.220156 2.439036 0.019930 10 1 0 0.036380 1.158501 1.743641 11 1 0 -1.702777 1.133533 2.209178 12 1 0 -1.682835 -1.127654 2.222225 13 1 0 0.053187 -1.133002 1.745196 14 1 0 -1.203758 -2.443505 0.041369 15 6 0 0.293699 -0.706455 -1.098380 16 6 0 0.290819 0.703647 -1.100689 17 6 0 1.422567 1.141622 -0.239095 18 8 0 2.077385 0.003833 0.274259 19 6 0 1.428162 -1.137997 -0.237548 20 8 0 1.892087 -2.215770 0.098384 21 8 0 1.880533 2.221884 0.097038 22 1 0 -0.064541 -1.350298 -1.905025 23 1 0 -0.067162 1.343464 -1.910744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201250 0.8806463 0.6752648 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5458093972 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504185981137E-01 A.U. after 15 cycles Convg = 0.3127D-08 -V/T = 0.9997 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 -0.000012074 0.000087068 -0.000068355 2 6 -0.000081232 -0.000070300 0.000003846 3 6 -0.000119395 0.000050847 0.000109776 4 6 0.000148546 -0.000091615 -0.000066974 5 6 0.000039864 -0.000029750 -0.000002658 6 6 -0.000031957 -0.000069103 0.000063960 7 1 0.000005699 0.000004212 0.000002638 8 1 0.000008591 0.000012858 -0.000006891 9 1 0.000010316 0.000002172 0.000011946 10 1 -0.000014043 0.000011206 -0.000030089 11 1 -0.000010246 -0.000007633 -0.000003586 12 1 0.000031547 0.000001868 -0.000018040 13 1 -0.000040734 0.000063188 0.000006548 14 1 0.000015574 0.000000725 -0.000006456 15 6 0.000116251 -0.000010782 -0.000022024 16 6 -0.000081171 0.000056778 -0.000025069 17 6 0.000045234 -0.000010870 0.000068987 18 8 -0.000053372 0.000068695 -0.000053346 19 6 0.000007898 -0.000043618 0.000018189 20 8 -0.000042555 -0.000024017 0.000035110 21 8 0.000006526 -0.000036787 0.000000532 22 1 0.000025166 0.000029585 -0.000040363 23 1 0.000025567 0.000005272 0.000022321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148546 RMS 0.000048602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000151700 RMS 0.000017761 Search for a saddle point. Step number 60 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 31 32 33 34 35 37 38 39 40 42 43 44 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 Eigenvalues --- -0.07714 0.00057 0.00244 0.00454 0.00607 Eigenvalues --- 0.00688 0.00897 0.00977 0.01088 0.01175 Eigenvalues --- 0.01348 0.01598 0.01699 0.01859 0.02333 Eigenvalues --- 0.02417 0.02501 0.02707 0.02882 0.03070 Eigenvalues --- 0.03221 0.03298 0.03458 0.03539 0.03690 Eigenvalues --- 0.03914 0.04247 0.05167 0.05444 0.05714 Eigenvalues --- 0.06077 0.06715 0.07823 0.09115 0.09530 Eigenvalues --- 0.10029 0.11330 0.12881 0.13707 0.17784 Eigenvalues --- 0.21472 0.21645 0.23546 0.25790 0.27537 Eigenvalues --- 0.28497 0.29581 0.30388 0.31701 0.32323 Eigenvalues --- 0.34087 0.34657 0.35176 0.35603 0.35902 Eigenvalues --- 0.37136 0.42463 0.57909 0.64092 0.67557 Eigenvalues --- 0.77653 0.94113 1.216101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 D101 D109 1 0.46277 0.41754 0.19160 0.17293 0.16909 D103 D98 D115 D110 D95 1 -0.16878 0.16659 -0.16126 0.15812 0.14683 RFO step: Lambda0=1.153396718D-08 Lambda=-5.68951294D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00583798 RMS(Int)= 0.00003058 Iteration 2 RMS(Cart)= 0.00002748 RMS(Int)= 0.00001313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63944 0.00004 0.00000 0.00011 0.00012 2.63955 R2 2.63492 -0.00005 0.00000 0.00013 0.00013 2.63505 R3 2.07777 0.00001 0.00000 -0.00010 -0.00010 2.07767 R4 2.63502 -0.00003 0.00000 0.00005 0.00006 2.63508 R5 2.07769 0.00000 0.00000 0.00012 0.00012 2.07781 R6 2.81565 -0.00015 0.00000 -0.00166 -0.00164 2.81401 R7 2.08290 0.00000 0.00000 0.00017 0.00017 2.08307 R8 4.10075 -0.00001 0.00000 0.00058 0.00056 4.10131 R9 4.57808 0.00000 0.00000 0.00193 0.00195 4.58003 R10 2.87628 0.00002 0.00000 0.00025 0.00026 2.87654 R11 2.12402 0.00000 0.00000 0.00020 0.00020 2.12423 R12 2.12816 -0.00001 0.00000 -0.00003 -0.00003 2.12813 R13 2.81535 -0.00003 0.00000 -0.00046 -0.00046 2.81489 R14 2.12811 -0.00001 0.00000 0.00002 0.00002 2.12812 R15 2.12404 0.00002 0.00000 0.00030 0.00032 2.12437 R16 2.08294 0.00000 0.00000 0.00006 0.00006 2.08300 R17 4.10282 -0.00001 0.00000 -0.00312 -0.00313 4.09970 R18 4.58130 0.00001 0.00000 -0.00317 -0.00317 4.57813 R19 5.45268 0.00001 0.00000 0.01587 0.01583 5.46850 R20 5.19363 -0.00001 0.00000 0.03659 0.03658 5.23021 R21 4.55963 0.00000 0.00000 0.01404 0.01405 4.57368 R22 5.09383 -0.00001 0.00000 -0.00794 -0.00793 5.08590 R23 2.66472 -0.00002 0.00000 0.00018 0.00017 2.66489 R24 2.81199 0.00004 0.00000 0.00069 0.00070 2.81269 R25 2.06452 0.00004 0.00000 0.00037 0.00037 2.06489 R26 2.81247 0.00000 0.00000 -0.00049 -0.00050 2.81198 R27 2.06465 0.00001 0.00000 0.00001 0.00001 2.06467 R28 2.66370 0.00005 0.00000 0.00078 0.00077 2.66446 R29 2.30646 0.00003 0.00000 0.00004 0.00004 2.30650 R30 2.66392 -0.00002 0.00000 -0.00052 -0.00051 2.66341 R31 2.30645 0.00002 0.00000 0.00037 0.00040 2.30685 A1 2.06190 -0.00004 0.00000 -0.00109 -0.00109 2.06081 A2 2.10114 0.00002 0.00000 0.00044 0.00044 2.10158 A3 2.10751 0.00002 0.00000 0.00081 0.00081 2.10832 A4 2.06121 0.00003 0.00000 0.00098 0.00097 2.06218 A5 2.10155 -0.00003 0.00000 -0.00085 -0.00084 2.10070 A6 2.10786 0.00000 0.00000 -0.00015 -0.00015 2.10770 A7 2.08844 0.00000 0.00000 0.00136 0.00135 2.08979 A8 2.10304 0.00000 0.00000 -0.00079 -0.00079 2.10225 A9 1.61967 -0.00002 0.00000 -0.00273 -0.00272 1.61694 A10 1.45039 -0.00002 0.00000 -0.00510 -0.00510 1.44530 A11 2.02210 0.00000 0.00000 0.00011 0.00012 2.02222 A12 1.74216 0.00001 0.00000 -0.00099 -0.00100 1.74116 A13 2.20255 0.00001 0.00000 -0.00067 -0.00069 2.20186 A14 1.70214 0.00001 0.00000 0.00203 0.00203 1.70418 A15 1.41536 0.00000 0.00000 0.00395 0.00395 1.41931 A16 1.98118 0.00001 0.00000 0.00028 0.00025 1.98143 A17 1.92398 0.00001 0.00000 0.00065 0.00065 1.92463 A18 1.87274 -0.00001 0.00000 0.00069 0.00071 1.87344 A19 1.92056 -0.00002 0.00000 -0.00106 -0.00105 1.91951 A20 1.90520 0.00000 0.00000 -0.00010 -0.00009 1.90511 A21 1.85523 0.00001 0.00000 -0.00047 -0.00048 1.85476 A22 1.98129 0.00000 0.00000 -0.00003 -0.00006 1.98123 A23 1.90521 0.00001 0.00000 -0.00028 -0.00028 1.90494 A24 1.91977 0.00000 0.00000 0.00060 0.00063 1.92039 A25 1.87356 -0.00001 0.00000 -0.00124 -0.00123 1.87234 A26 1.92409 0.00001 0.00000 0.00044 0.00043 1.92452 A27 1.85498 0.00000 0.00000 0.00049 0.00049 1.85547 A28 2.08963 0.00000 0.00000 -0.00100 -0.00100 2.08862 A29 2.10295 -0.00002 0.00000 -0.00024 -0.00024 2.10270 A30 1.61803 0.00000 0.00000 0.00059 0.00058 1.61861 A31 1.44626 0.00000 0.00000 0.00293 0.00293 1.44920 A32 2.02190 0.00001 0.00000 0.00031 0.00031 2.02221 A33 1.74089 0.00000 0.00000 0.00233 0.00232 1.74321 A34 2.20143 0.00001 0.00000 0.00227 0.00225 2.20369 A35 1.70282 0.00000 0.00000 -0.00055 -0.00054 1.70227 A36 1.41848 -0.00001 0.00000 -0.00304 -0.00303 1.41545 A37 1.32780 -0.00002 0.00000 -0.00605 -0.00605 1.32176 A38 1.96215 0.00000 0.00000 -0.01368 -0.01365 1.94850 A39 1.86814 -0.00001 0.00000 -0.00813 -0.00816 1.85998 A40 2.19607 0.00001 0.00000 -0.00233 -0.00241 2.19366 A41 0.86323 0.00001 0.00000 -0.00410 -0.00408 0.85915 A42 0.92784 0.00002 0.00000 -0.00083 -0.00084 0.92701 A43 0.84561 -0.00001 0.00000 -0.00292 -0.00294 0.84267 A44 0.83624 0.00000 0.00000 -0.00239 -0.00239 0.83385 A45 1.87483 -0.00001 0.00000 0.00010 0.00009 1.87493 A46 1.73747 0.00000 0.00000 0.00114 0.00113 1.73859 A47 1.72063 -0.00002 0.00000 0.00589 0.00587 1.72650 A48 2.23089 0.00000 0.00000 -0.00599 -0.00600 2.22489 A49 1.86765 -0.00002 0.00000 -0.00100 -0.00100 1.86664 A50 2.19870 0.00002 0.00000 0.00055 0.00057 2.19927 A51 2.10159 0.00001 0.00000 0.00005 0.00005 2.10164 A52 1.87546 0.00001 0.00000 0.00006 0.00004 1.87550 A53 1.73969 -0.00003 0.00000 -0.00304 -0.00305 1.73664 A54 1.86688 0.00003 0.00000 0.00092 0.00093 1.86781 A55 2.19875 -0.00001 0.00000 -0.00020 -0.00020 2.19854 A56 2.10139 -0.00001 0.00000 0.00025 0.00024 2.10163 A57 1.90346 -0.00001 0.00000 -0.00041 -0.00042 1.90304 A58 2.35353 -0.00001 0.00000 0.00004 0.00005 2.35358 A59 2.02619 0.00002 0.00000 0.00037 0.00037 2.02656 A60 1.75855 -0.00002 0.00000 0.00414 0.00410 1.76266 A61 1.88351 -0.00001 0.00000 -0.00012 -0.00011 1.88340 A62 1.90312 0.00002 0.00000 0.00063 0.00062 1.90374 A63 2.35336 0.00002 0.00000 0.00008 0.00007 2.35342 A64 2.02670 -0.00004 0.00000 -0.00071 -0.00068 2.02602 D1 -0.00105 0.00000 0.00000 0.00239 0.00239 0.00134 D2 2.97216 0.00000 0.00000 0.00222 0.00222 2.97438 D3 -2.97383 -0.00001 0.00000 0.00128 0.00128 -2.97254 D4 -0.00062 0.00000 0.00000 0.00111 0.00112 0.00050 D5 0.59893 -0.00001 0.00000 0.00114 0.00113 0.60006 D6 -2.94843 -0.00001 0.00000 -0.00142 -0.00142 -2.94985 D7 -1.19587 -0.00001 0.00000 -0.00175 -0.00174 -1.19761 D8 -1.63151 -0.00002 0.00000 -0.00311 -0.00309 -1.63461 D9 -2.71212 0.00000 0.00000 0.00221 0.00220 -2.70992 D10 0.02370 0.00000 0.00000 -0.00035 -0.00035 0.02335 D11 1.77626 0.00000 0.00000 -0.00068 -0.00067 1.77559 D12 1.34062 -0.00001 0.00000 -0.00203 -0.00202 1.33860 D13 -0.60046 0.00000 0.00000 0.00194 0.00195 -0.59851 D14 2.94936 0.00000 0.00000 0.00001 0.00001 2.94937 D15 1.19658 0.00000 0.00000 -0.00059 -0.00060 1.19599 D16 1.63355 0.00001 0.00000 -0.00166 -0.00167 1.63188 D17 2.71016 0.00000 0.00000 0.00218 0.00219 2.71234 D18 -0.02321 -0.00001 0.00000 0.00024 0.00025 -0.02296 D19 -1.77599 0.00000 0.00000 -0.00036 -0.00036 -1.77635 D20 -1.33902 0.00000 0.00000 -0.00142 -0.00143 -1.34045 D21 0.57846 -0.00002 0.00000 -0.01029 -0.01029 0.56817 D22 2.74205 -0.00002 0.00000 -0.01098 -0.01099 2.73107 D23 -1.52798 -0.00002 0.00000 -0.01082 -0.01082 -1.53880 D24 -2.95306 -0.00001 0.00000 -0.00867 -0.00866 -2.96173 D25 -0.78947 -0.00002 0.00000 -0.00936 -0.00936 -0.79883 D26 1.22368 -0.00001 0.00000 -0.00919 -0.00919 1.21449 D27 -1.14857 0.00000 0.00000 -0.00683 -0.00683 -1.15539 D28 1.01503 0.00000 0.00000 -0.00752 -0.00752 1.00750 D29 3.02818 0.00001 0.00000 -0.00736 -0.00736 3.02082 D30 -1.24030 0.00001 0.00000 -0.00354 -0.00354 -1.24384 D31 0.92330 0.00000 0.00000 -0.00424 -0.00424 0.91906 D32 2.93644 0.00001 0.00000 -0.00407 -0.00407 2.93237 D33 -1.03264 0.00001 0.00000 -0.00649 -0.00649 -1.03913 D34 -2.97588 -0.00002 0.00000 -0.00629 -0.00629 -2.98217 D35 1.07480 0.00000 0.00000 -0.00588 -0.00588 1.06892 D36 -0.86845 -0.00002 0.00000 -0.00567 -0.00568 -0.87412 D37 3.13413 0.00001 0.00000 -0.00546 -0.00546 3.12867 D38 1.19088 -0.00001 0.00000 -0.00526 -0.00526 1.18563 D39 -0.00604 0.00001 0.00000 0.01296 0.01296 0.00691 D40 -2.09522 0.00002 0.00000 0.01475 0.01474 -2.08047 D41 2.15902 0.00002 0.00000 0.01397 0.01396 2.17298 D42 -2.17149 0.00000 0.00000 0.01272 0.01273 -2.15877 D43 2.02252 0.00001 0.00000 0.01451 0.01451 2.03703 D44 -0.00643 0.00001 0.00000 0.01373 0.01373 0.00730 D45 2.08200 0.00000 0.00000 0.01395 0.01395 2.09595 D46 -0.00718 0.00001 0.00000 0.01574 0.01574 0.00856 D47 -2.03612 0.00001 0.00000 0.01496 0.01495 -2.02117 D48 -0.56923 -0.00001 0.00000 -0.00962 -0.00961 -0.57884 D49 2.95994 0.00000 0.00000 -0.00707 -0.00707 2.95287 D50 1.15541 -0.00001 0.00000 -0.00778 -0.00779 1.14763 D51 1.24371 -0.00001 0.00000 -0.00450 -0.00449 1.23922 D52 1.53787 -0.00001 0.00000 -0.01085 -0.01084 1.52703 D53 -1.21614 0.00000 0.00000 -0.00830 -0.00830 -1.22444 D54 -3.02067 -0.00001 0.00000 -0.00901 -0.00902 -3.02969 D55 -2.93237 0.00000 0.00000 -0.00573 -0.00573 -2.93810 D56 -2.73195 -0.00002 0.00000 -0.01072 -0.01072 -2.74267 D57 0.79723 -0.00001 0.00000 -0.00817 -0.00818 0.78905 D58 -1.00730 -0.00001 0.00000 -0.00889 -0.00890 -1.01620 D59 -0.91900 -0.00001 0.00000 -0.00561 -0.00561 -0.92461 D60 -1.49568 0.00000 0.00000 0.00187 0.00188 -1.49380 D61 -0.89814 0.00000 0.00000 0.00338 0.00339 -0.89475 D62 -1.46224 0.00001 0.00000 0.00906 0.00904 -1.45319 D63 -1.84150 0.00002 0.00000 0.01505 0.01509 -1.82641 D64 0.70221 0.00001 0.00000 0.00257 0.00256 0.70477 D65 1.29976 0.00001 0.00000 0.00408 0.00407 1.30383 D66 0.73566 0.00001 0.00000 0.00977 0.00972 0.74538 D67 0.35640 0.00002 0.00000 0.01576 0.01577 0.37216 D68 2.72725 -0.00001 0.00000 0.00161 0.00161 2.72885 D69 -2.95839 -0.00001 0.00000 0.00311 0.00311 -2.95528 D70 2.76069 0.00000 0.00000 0.00880 0.00877 2.76946 D71 2.38143 0.00001 0.00000 0.01479 0.01481 2.39624 D72 2.53750 0.00001 0.00000 0.00169 0.00169 2.53918 D73 1.03933 0.00002 0.00000 -0.00555 -0.00555 1.03378 D74 2.98233 0.00000 0.00000 -0.00615 -0.00616 2.97617 D75 0.42941 0.00001 0.00000 0.00222 0.00222 0.43163 D76 -1.06875 0.00002 0.00000 -0.00502 -0.00502 -1.07377 D77 0.87424 -0.00001 0.00000 -0.00562 -0.00563 0.86861 D78 -1.62957 0.00000 0.00000 0.00147 0.00147 -1.62810 D79 -3.12774 0.00001 0.00000 -0.00577 -0.00576 -3.13350 D80 -1.18475 -0.00002 0.00000 -0.00637 -0.00637 -1.19112 D81 -0.59480 0.00000 0.00000 -0.00382 -0.00383 -0.59862 D82 1.25108 0.00000 0.00000 -0.00872 -0.00874 1.24234 D83 -1.37346 0.00000 0.00000 -0.01068 -0.01068 -1.38414 D84 -2.98266 0.00000 0.00000 0.00685 0.00683 -2.97583 D85 -1.13678 0.00000 0.00000 0.00194 0.00191 -1.13487 D86 2.52186 -0.00001 0.00000 -0.00001 -0.00002 2.52184 D87 2.19626 0.00003 0.00000 0.00872 0.00874 2.20501 D88 -2.24104 0.00003 0.00000 0.00381 0.00383 -2.23722 D89 1.41760 0.00002 0.00000 0.00186 0.00189 1.41949 D90 0.32876 0.00001 0.00000 -0.00737 -0.00736 0.32139 D91 1.13052 0.00000 0.00000 -0.00301 -0.00301 1.12751 D92 2.40063 0.00002 0.00000 0.00029 0.00030 2.40094 D93 -0.00406 0.00001 0.00000 0.00761 0.00761 0.00355 D94 1.85068 -0.00001 0.00000 0.00459 0.00458 1.85526 D95 -1.79576 0.00000 0.00000 0.00665 0.00665 -1.78911 D96 -0.84995 0.00001 0.00000 0.00845 0.00847 -0.84148 D97 1.00479 0.00000 0.00000 0.00544 0.00544 1.01023 D98 -2.64165 0.00001 0.00000 0.00750 0.00751 -2.63414 D99 -1.85637 0.00002 0.00000 0.00670 0.00672 -1.84965 D100 -0.00162 0.00000 0.00000 0.00368 0.00369 0.00207 D101 2.63513 0.00001 0.00000 0.00574 0.00576 2.64088 D102 1.78811 0.00001 0.00000 0.00756 0.00757 1.79569 D103 -2.64033 0.00000 0.00000 0.00454 0.00454 -2.63579 D104 -0.00358 0.00000 0.00000 0.00660 0.00661 0.00303 D105 -1.93711 0.00001 0.00000 -0.00401 -0.00401 -1.94112 D106 1.20783 0.00000 0.00000 -0.00489 -0.00489 1.20294 D107 0.01154 -0.00001 0.00000 -0.00375 -0.00376 0.00777 D108 -3.12671 -0.00002 0.00000 -0.00463 -0.00465 -3.13135 D109 2.68383 0.00001 0.00000 -0.00436 -0.00436 2.67948 D110 -0.45441 0.00000 0.00000 -0.00524 -0.00524 -0.45965 D111 1.94119 0.00001 0.00000 -0.00332 -0.00335 1.93784 D112 -1.20305 0.00000 0.00000 -0.00427 -0.00429 -1.20733 D113 -0.00880 0.00000 0.00000 -0.00246 -0.00246 -0.01126 D114 3.13015 -0.00001 0.00000 -0.00341 -0.00340 3.12675 D115 -2.67937 -0.00001 0.00000 -0.00421 -0.00422 -2.68359 D116 0.45958 -0.00002 0.00000 -0.00516 -0.00516 0.45442 D117 -1.08579 0.00000 0.00000 0.00586 0.00588 -1.07991 D118 0.01602 -0.00001 0.00000 0.00009 0.00009 0.01611 D119 2.05789 0.00000 0.00000 0.00661 0.00662 2.06451 D120 -3.12349 0.00000 0.00000 0.00085 0.00083 -3.12265 D121 -0.01703 0.00001 0.00000 0.00220 0.00221 -0.01482 D122 3.12191 0.00002 0.00000 0.00289 0.00291 3.12482 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.030205 0.001800 NO RMS Displacement 0.005842 0.001200 NO Predicted change in Energy=-2.874880D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037218 0.711861 -0.977738 2 6 0 1.414649 -0.502393 -0.399671 3 6 0 0.409777 -1.351913 0.061808 4 6 0 -0.832491 -0.776594 0.647660 5 6 0 -1.241584 0.549584 0.022377 6 6 0 -0.323562 1.005335 -1.058534 7 1 0 1.779500 1.336542 -1.495029 8 1 0 2.458108 -0.844361 -0.456390 9 1 0 0.645486 -2.387638 0.356430 10 1 0 -1.677217 -1.514241 0.570864 11 1 0 -0.645559 -0.624392 1.747716 12 1 0 -1.244474 1.347370 0.817207 13 1 0 -2.295450 0.484527 -0.363481 14 1 0 -0.676825 1.857474 -1.661924 15 6 0 -0.678060 -0.550367 -2.528467 16 6 0 -0.293109 -1.776188 -1.947231 17 6 0 -1.542932 -2.514261 -1.619462 18 8 0 -2.652494 -1.726745 -1.989210 19 6 0 -2.166093 -0.531642 -2.556302 20 8 0 -3.009825 0.258636 -2.948430 21 8 0 -1.796336 -3.601860 -1.126866 22 1 0 -0.103827 0.021439 -3.261455 23 1 0 0.633181 -2.319262 -2.149164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396792 0.000000 3 C 2.394473 1.394423 0.000000 4 C 2.890196 2.494339 1.489108 0.000000 5 C 2.493893 2.887967 2.518777 1.522198 0.000000 6 C 1.394409 2.393474 2.711009 2.519004 1.489578 7 H 1.099454 2.171314 3.395242 3.984841 3.471134 8 H 2.170843 1.099530 2.172970 3.471536 3.982464 9 H 3.397110 2.171969 1.102311 2.205605 3.507122 10 H 3.836907 3.394909 2.154305 1.124092 2.179447 11 H 3.470650 2.978357 2.117853 1.126157 2.170314 12 H 2.971837 3.460252 3.254734 2.170184 1.126154 13 H 3.396420 3.839290 3.297216 2.180156 1.124167 14 H 2.172206 3.396544 3.801594 3.506669 2.205991 15 C 2.634418 2.985549 2.921539 3.187917 2.834477 16 C 2.983299 2.633236 2.170322 2.832593 3.191892 17 C 4.180532 3.779257 2.826799 2.943477 3.489068 18 O 4.536942 4.535121 3.704683 3.341898 3.349451 19 C 3.781450 4.180146 3.763303 3.479062 2.945055 20 O 4.524113 5.162490 4.832088 4.329475 3.469441 21 O 5.163280 4.521718 3.367810 3.472761 4.343156 22 H 2.644622 3.281763 3.632349 4.055735 3.515249 23 H 3.274629 2.640536 2.423649 3.514292 4.057169 6 7 8 9 10 6 C 0.000000 7 H 2.173268 0.000000 8 H 3.394354 2.509107 0.000000 9 H 3.801769 4.310847 2.515547 0.000000 10 H 3.291745 4.933940 4.313340 2.490733 0.000000 11 H 3.261094 4.499063 3.813032 2.590658 1.800313 12 H 2.117421 3.806700 4.487187 4.211241 2.904611 13 H 2.154689 4.314110 4.936688 4.173333 2.291350 14 H 1.102277 2.516497 4.310571 4.882953 4.165884 15 C 2.169465 3.266193 3.770342 3.667420 3.396060 16 C 2.920202 3.766866 3.264981 2.561579 2.885338 17 C 3.766837 5.087506 4.488833 2.951162 2.411556 18 O 3.708684 5.410222 5.407993 4.100668 2.747782 19 C 2.828520 4.492674 5.088286 4.453505 3.314162 20 O 3.368275 5.119755 6.109432 5.593404 4.159852 21 O 4.837353 6.108188 5.114062 3.104351 2.693442 22 H 2.422641 2.897702 3.896345 4.410693 4.418205 23 H 3.627365 3.886752 2.893298 2.506557 3.658490 11 12 13 14 15 11 H 0.000000 12 H 2.261060 0.000000 13 H 2.899826 1.800852 0.000000 14 H 4.217378 2.593939 2.488149 0.000000 15 C 4.276947 3.887899 2.893808 2.559023 0.000000 16 C 3.886320 4.278297 3.410054 3.664988 1.410198 17 C 3.964185 4.575874 3.337140 4.456906 2.330487 18 O 4.382646 4.394164 2.767707 4.105728 2.360731 19 C 4.565653 3.969965 2.420288 2.953930 1.488412 20 O 5.331349 4.299049 2.691342 3.107133 2.503595 21 O 4.295675 5.345919 4.186936 5.598564 3.539299 22 H 5.079602 4.437865 3.662774 2.501569 1.092692 23 H 4.437728 5.076331 4.430212 4.404389 2.234326 16 17 18 19 20 16 C 0.000000 17 C 1.488033 0.000000 18 O 2.360276 1.409973 0.000000 19 C 2.329793 2.279644 1.409414 0.000000 20 O 3.538850 3.406889 2.233724 1.220732 0.000000 21 O 2.503152 1.220548 2.234436 3.406795 4.437802 22 H 2.234832 3.346182 3.342222 2.248573 2.932418 23 H 1.092575 2.248128 3.342502 3.346235 4.533860 21 22 23 21 O 0.000000 22 H 4.533139 0.000000 23 H 2.931331 2.694300 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 2.307833 0.690610 -0.666762 2 6 0 2.303787 -0.706160 -0.660114 3 6 0 1.365930 -1.357602 0.140176 4 6 0 0.960521 -0.756874 1.441027 5 6 0 0.970122 0.765287 1.436677 6 6 0 1.374175 1.353372 0.129107 7 1 0 2.917552 1.241930 -1.396890 8 1 0 2.910999 -1.267140 -1.385070 9 1 0 1.205172 -2.443620 0.041123 10 1 0 -0.054048 -1.133706 1.744721 11 1 0 1.681901 -1.128715 2.221780 12 1 0 1.702852 1.132212 2.209138 13 1 0 -0.037102 1.157582 1.745474 14 1 0 1.218414 2.439277 0.021577 15 6 0 -0.290462 0.704057 -1.101322 16 6 0 -0.292656 -0.706137 -1.098767 17 6 0 -1.426870 -1.138310 -0.237939 18 8 0 -2.077091 0.003465 0.273516 19 6 0 -1.422235 1.141329 -0.239202 20 8 0 -1.880140 2.221548 0.097898 21 8 0 -1.890313 -2.216242 0.098247 22 1 0 0.067670 1.344440 -1.911029 23 1 0 0.066076 -1.349854 -1.905403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199917 0.8813090 0.6756686 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5898690219 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504172683793E-01 A.U. after 19 cycles Convg = 0.4026D-08 -V/T = 0.9997 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 0.000029992 -0.000160340 0.000178252 2 6 0.000197757 0.000119558 -0.000013711 3 6 0.000375990 -0.000097547 -0.000271217 4 6 -0.000450597 0.000244712 0.000194242 5 6 -0.000111324 -0.000058259 0.000075538 6 6 -0.000005388 0.000123615 -0.000227698 7 1 -0.000013541 -0.000008059 -0.000007519 8 1 -0.000016639 -0.000027482 0.000021718 9 1 -0.000030411 -0.000007185 -0.000045337 10 1 0.000035823 -0.000034930 0.000067130 11 1 0.000007411 0.000019064 0.000016089 12 1 -0.000064037 0.000015318 0.000022841 13 1 0.000121269 -0.000014181 0.000004632 14 1 -0.000006072 0.000005634 0.000013454 15 6 -0.000221785 0.000005215 0.000159384 16 6 0.000130071 -0.000083145 -0.000028490 17 6 -0.000165870 0.000048897 -0.000165777 18 8 0.000195310 -0.000218489 0.000146919 19 6 -0.000182663 0.000336810 -0.000197478 20 8 0.000269253 -0.000207869 0.000080047 21 8 -0.000035646 0.000111679 -0.000021174 22 1 -0.000043724 -0.000079240 0.000048552 23 1 -0.000015179 -0.000033776 -0.000050395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450597 RMS 0.000140339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000453291 RMS 0.000052579 Search for a saddle point. Step number 61 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 31 32 33 34 35 37 38 39 42 43 44 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 61 Eigenvalues --- -0.07760 0.00062 0.00106 0.00452 0.00600 Eigenvalues --- 0.00687 0.00877 0.00982 0.01084 0.01182 Eigenvalues --- 0.01356 0.01589 0.01738 0.01848 0.02338 Eigenvalues --- 0.02419 0.02505 0.02690 0.02898 0.03094 Eigenvalues --- 0.03185 0.03309 0.03465 0.03560 0.03728 Eigenvalues --- 0.03951 0.04251 0.05182 0.05444 0.05741 Eigenvalues --- 0.06082 0.06740 0.07816 0.09141 0.09510 Eigenvalues --- 0.10037 0.11343 0.12915 0.13693 0.17813 Eigenvalues --- 0.21456 0.21751 0.23561 0.25808 0.27554 Eigenvalues --- 0.28528 0.29638 0.30385 0.31700 0.32323 Eigenvalues --- 0.34090 0.34658 0.35178 0.35612 0.35907 Eigenvalues --- 0.37141 0.42448 0.57919 0.64075 0.67571 Eigenvalues --- 0.77661 0.94023 1.216181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 D101 D109 1 0.46296 0.41861 0.19111 0.17192 0.16895 D103 D98 D115 D110 D95 1 -0.16843 0.16573 -0.16091 0.15840 0.14711 RFO step: Lambda0=1.197476221D-07 Lambda=-5.44038426D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00301791 RMS(Int)= 0.00000726 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63955 -0.00007 0.00000 -0.00007 -0.00007 2.63949 R2 2.63505 0.00013 0.00000 -0.00004 -0.00004 2.63502 R3 2.07767 -0.00001 0.00000 0.00005 0.00005 2.07772 R4 2.63508 0.00005 0.00000 -0.00021 -0.00021 2.63486 R5 2.07781 -0.00001 0.00000 -0.00007 -0.00007 2.07774 R6 2.81401 0.00045 0.00000 0.00169 0.00169 2.81570 R7 2.08307 -0.00001 0.00000 -0.00016 -0.00016 2.08290 R8 4.10131 0.00004 0.00000 0.00076 0.00076 4.10207 R9 4.58003 0.00002 0.00000 0.00014 0.00014 4.58017 R10 2.87654 -0.00007 0.00000 -0.00028 -0.00028 2.87626 R11 2.12423 -0.00001 0.00000 -0.00017 -0.00017 2.12405 R12 2.12813 0.00002 0.00000 0.00003 0.00003 2.12815 R13 2.81489 0.00011 0.00000 0.00051 0.00051 2.81540 R14 2.12812 0.00003 0.00000 0.00008 0.00008 2.12820 R15 2.12437 -0.00011 0.00000 -0.00034 -0.00034 2.12403 R16 2.08300 0.00000 0.00000 -0.00006 -0.00006 2.08294 R17 4.09970 0.00000 0.00000 0.00197 0.00197 4.10166 R18 4.57813 -0.00001 0.00000 0.00197 0.00197 4.58010 R19 5.46850 0.00000 0.00000 -0.00407 -0.00409 5.46442 R20 5.23021 0.00004 0.00000 -0.01487 -0.01488 5.21533 R21 4.57368 0.00004 0.00000 -0.00328 -0.00328 4.57040 R22 5.08590 -0.00005 0.00000 0.00635 0.00635 5.09225 R23 2.66489 0.00000 0.00000 -0.00020 -0.00021 2.66468 R24 2.81269 -0.00009 0.00000 -0.00054 -0.00054 2.81215 R25 2.06489 -0.00008 0.00000 -0.00021 -0.00021 2.06468 R26 2.81198 0.00001 0.00000 0.00032 0.00032 2.81229 R27 2.06467 0.00001 0.00000 0.00001 0.00001 2.06468 R28 2.66446 -0.00021 0.00000 -0.00088 -0.00088 2.66358 R29 2.30650 -0.00010 0.00000 -0.00003 -0.00003 2.30647 R30 2.66341 0.00006 0.00000 0.00044 0.00045 2.66386 R31 2.30685 -0.00030 0.00000 -0.00042 -0.00041 2.30644 A1 2.06081 0.00010 0.00000 0.00070 0.00070 2.06150 A2 2.10158 -0.00005 0.00000 -0.00030 -0.00030 2.10128 A3 2.10832 -0.00005 0.00000 -0.00051 -0.00051 2.10781 A4 2.06218 -0.00008 0.00000 -0.00062 -0.00062 2.06156 A5 2.10070 0.00008 0.00000 0.00051 0.00051 2.10122 A6 2.10770 0.00000 0.00000 0.00009 0.00009 2.10780 A7 2.08979 0.00001 0.00000 -0.00064 -0.00064 2.08915 A8 2.10225 0.00000 0.00000 0.00076 0.00076 2.10301 A9 1.61694 0.00005 0.00000 0.00192 0.00193 1.61887 A10 1.44530 0.00005 0.00000 0.00344 0.00345 1.44874 A11 2.02222 -0.00002 0.00000 -0.00030 -0.00030 2.02192 A12 1.74116 -0.00003 0.00000 0.00035 0.00035 1.74151 A13 2.20186 -0.00003 0.00000 0.00000 0.00000 2.20186 A14 1.70418 -0.00001 0.00000 -0.00185 -0.00185 1.70232 A15 1.41931 -0.00001 0.00000 -0.00285 -0.00285 1.41646 A16 1.98143 -0.00005 0.00000 -0.00025 -0.00026 1.98118 A17 1.92463 -0.00002 0.00000 -0.00058 -0.00058 1.92405 A18 1.87344 0.00003 0.00000 -0.00024 -0.00024 1.87320 A19 1.91951 0.00005 0.00000 0.00099 0.00099 1.92050 A20 1.90511 0.00001 0.00000 -0.00013 -0.00013 1.90498 A21 1.85476 -0.00002 0.00000 0.00021 0.00021 1.85497 A22 1.98123 0.00001 0.00000 0.00004 0.00003 1.98126 A23 1.90494 -0.00002 0.00000 0.00010 0.00010 1.90504 A24 1.92039 0.00001 0.00000 0.00007 0.00007 1.92047 A25 1.87234 0.00003 0.00000 0.00035 0.00035 1.87269 A26 1.92452 -0.00003 0.00000 -0.00019 -0.00019 1.92433 A27 1.85547 0.00000 0.00000 -0.00039 -0.00039 1.85508 A28 2.08862 -0.00001 0.00000 0.00014 0.00014 2.08876 A29 2.10270 0.00002 0.00000 0.00012 0.00012 2.10283 A30 1.61861 -0.00001 0.00000 -0.00033 -0.00033 1.61828 A31 1.44920 0.00001 0.00000 -0.00180 -0.00180 1.44740 A32 2.02221 -0.00001 0.00000 0.00005 0.00005 2.02226 A33 1.74321 0.00000 0.00000 -0.00067 -0.00067 1.74254 A34 2.20369 -0.00001 0.00000 -0.00058 -0.00059 2.20310 A35 1.70227 0.00000 0.00000 0.00021 0.00022 1.70249 A36 1.41545 0.00002 0.00000 0.00175 0.00175 1.41720 A37 1.32176 0.00005 0.00000 0.00210 0.00210 1.32386 A38 1.94850 0.00000 0.00000 0.00553 0.00554 1.95404 A39 1.85998 0.00003 0.00000 0.00271 0.00270 1.86269 A40 2.19366 -0.00002 0.00000 -0.00022 -0.00024 2.19342 A41 0.85915 -0.00003 0.00000 0.00132 0.00132 0.86047 A42 0.92701 -0.00007 0.00000 -0.00024 -0.00024 0.92677 A43 0.84267 -0.00002 0.00000 0.00101 0.00100 0.84367 A44 0.83385 -0.00001 0.00000 0.00060 0.00060 0.83445 A45 1.87493 0.00003 0.00000 0.00064 0.00064 1.87557 A46 1.73859 -0.00001 0.00000 -0.00119 -0.00120 1.73740 A47 1.72650 0.00004 0.00000 -0.00260 -0.00261 1.72389 A48 2.22489 0.00001 0.00000 0.00296 0.00296 2.22785 A49 1.86664 0.00006 0.00000 0.00076 0.00076 1.86741 A50 2.19927 -0.00005 0.00000 -0.00072 -0.00072 2.19855 A51 2.10164 -0.00003 0.00000 0.00009 0.00009 2.10173 A52 1.87550 -0.00002 0.00000 -0.00079 -0.00080 1.87471 A53 1.73664 0.00006 0.00000 0.00215 0.00215 1.73879 A54 1.86781 -0.00007 0.00000 -0.00069 -0.00068 1.86713 A55 2.19854 0.00002 0.00000 0.00040 0.00040 2.19895 A56 2.10163 0.00003 0.00000 -0.00015 -0.00015 2.10148 A57 1.90304 0.00003 0.00000 0.00031 0.00031 1.90335 A58 2.35358 0.00005 0.00000 0.00005 0.00005 2.35363 A59 2.02656 -0.00008 0.00000 -0.00036 -0.00035 2.02621 A60 1.76266 0.00005 0.00000 -0.00168 -0.00169 1.76097 A61 1.88340 0.00005 0.00000 0.00018 0.00018 1.88359 A62 1.90374 -0.00008 0.00000 -0.00058 -0.00058 1.90316 A63 2.35342 0.00001 0.00000 0.00011 0.00010 2.35353 A64 2.02602 0.00007 0.00000 0.00047 0.00048 2.02649 D1 0.00134 0.00000 0.00000 -0.00135 -0.00135 -0.00001 D2 2.97438 -0.00002 0.00000 -0.00143 -0.00143 2.97295 D3 -2.97254 0.00003 0.00000 -0.00051 -0.00051 -2.97305 D4 0.00050 0.00001 0.00000 -0.00059 -0.00059 -0.00010 D5 0.60006 0.00003 0.00000 0.00025 0.00025 0.60031 D6 -2.94985 0.00003 0.00000 0.00113 0.00114 -2.94872 D7 -1.19761 0.00003 0.00000 0.00120 0.00121 -1.19641 D8 -1.63461 0.00005 0.00000 0.00204 0.00204 -1.63256 D9 -2.70992 0.00000 0.00000 -0.00056 -0.00056 -2.71048 D10 0.02335 0.00000 0.00000 0.00032 0.00032 0.02367 D11 1.77559 0.00000 0.00000 0.00039 0.00039 1.77598 D12 1.33860 0.00002 0.00000 0.00122 0.00122 1.33982 D13 -0.59851 -0.00001 0.00000 -0.00102 -0.00102 -0.59952 D14 2.94937 0.00000 0.00000 -0.00045 -0.00045 2.94892 D15 1.19599 -0.00001 0.00000 0.00043 0.00043 1.19642 D16 1.63188 -0.00002 0.00000 0.00096 0.00096 1.63284 D17 2.71234 -0.00001 0.00000 -0.00098 -0.00097 2.71137 D18 -0.02296 0.00001 0.00000 -0.00041 -0.00041 -0.02338 D19 -1.77635 -0.00001 0.00000 0.00047 0.00047 -1.77588 D20 -1.34045 -0.00001 0.00000 0.00100 0.00100 -1.33945 D21 0.56817 0.00005 0.00000 0.00470 0.00470 0.57287 D22 2.73107 0.00006 0.00000 0.00537 0.00537 2.73644 D23 -1.53880 0.00004 0.00000 0.00519 0.00519 -1.53361 D24 -2.96173 0.00003 0.00000 0.00441 0.00441 -2.95731 D25 -0.79883 0.00004 0.00000 0.00508 0.00508 -0.79375 D26 1.21449 0.00003 0.00000 0.00489 0.00489 1.21938 D27 -1.15539 0.00000 0.00000 0.00238 0.00238 -1.15301 D28 1.00750 0.00001 0.00000 0.00305 0.00305 1.01055 D29 3.02082 -0.00001 0.00000 0.00287 0.00287 3.02369 D30 -1.24384 -0.00002 0.00000 0.00025 0.00025 -1.24359 D31 0.91906 0.00000 0.00000 0.00092 0.00092 0.91998 D32 2.93237 -0.00002 0.00000 0.00073 0.00073 2.93311 D33 -1.03913 -0.00002 0.00000 0.00389 0.00389 -1.03524 D34 -2.98217 0.00004 0.00000 0.00401 0.00401 -2.97816 D35 1.06892 0.00000 0.00000 0.00373 0.00373 1.07264 D36 -0.87412 0.00006 0.00000 0.00385 0.00385 -0.87028 D37 3.12867 -0.00002 0.00000 0.00301 0.00301 3.13168 D38 1.18563 0.00003 0.00000 0.00313 0.00313 1.18876 D39 0.00691 -0.00001 0.00000 -0.00540 -0.00540 0.00151 D40 -2.08047 -0.00004 0.00000 -0.00594 -0.00594 -2.08642 D41 2.17298 -0.00004 0.00000 -0.00557 -0.00557 2.16741 D42 -2.15877 0.00001 0.00000 -0.00522 -0.00522 -2.16399 D43 2.03703 -0.00001 0.00000 -0.00576 -0.00576 2.03127 D44 0.00730 -0.00001 0.00000 -0.00538 -0.00539 0.00191 D45 2.09595 0.00001 0.00000 -0.00596 -0.00596 2.08999 D46 0.00856 -0.00002 0.00000 -0.00650 -0.00650 0.00206 D47 -2.02117 -0.00002 0.00000 -0.00613 -0.00613 -2.02730 D48 -0.57884 0.00002 0.00000 0.00359 0.00360 -0.57525 D49 2.95287 0.00001 0.00000 0.00274 0.00274 2.95561 D50 1.14763 0.00001 0.00000 0.00284 0.00284 1.15046 D51 1.23922 0.00001 0.00000 0.00063 0.00063 1.23985 D52 1.52703 0.00002 0.00000 0.00398 0.00398 1.53101 D53 -1.22444 0.00001 0.00000 0.00313 0.00313 -1.22131 D54 -3.02969 0.00002 0.00000 0.00323 0.00322 -3.02646 D55 -2.93810 0.00001 0.00000 0.00102 0.00102 -2.93707 D56 -2.74267 0.00003 0.00000 0.00362 0.00362 -2.73905 D57 0.78905 0.00002 0.00000 0.00276 0.00276 0.79181 D58 -1.01620 0.00002 0.00000 0.00286 0.00286 -1.01334 D59 -0.92461 0.00002 0.00000 0.00066 0.00066 -0.92395 D60 -1.49380 -0.00002 0.00000 -0.00078 -0.00078 -1.49458 D61 -0.89475 -0.00002 0.00000 -0.00227 -0.00227 -0.89702 D62 -1.45319 -0.00004 0.00000 -0.00443 -0.00443 -1.45762 D63 -1.82641 0.00001 0.00000 -0.00684 -0.00682 -1.83323 D64 0.70477 -0.00002 0.00000 -0.00082 -0.00082 0.70395 D65 1.30383 -0.00002 0.00000 -0.00230 -0.00231 1.30151 D66 0.74538 -0.00004 0.00000 -0.00447 -0.00447 0.74091 D67 0.37216 0.00001 0.00000 -0.00687 -0.00686 0.36530 D68 2.72885 0.00000 0.00000 -0.00072 -0.00072 2.72814 D69 -2.95528 0.00000 0.00000 -0.00220 -0.00221 -2.95749 D70 2.76946 -0.00002 0.00000 -0.00436 -0.00437 2.76509 D71 2.39624 0.00002 0.00000 -0.00677 -0.00676 2.38948 D72 2.53918 -0.00003 0.00000 -0.00081 -0.00081 2.53838 D73 1.03378 -0.00006 0.00000 0.00322 0.00322 1.03700 D74 2.97617 0.00002 0.00000 0.00376 0.00376 2.97993 D75 0.43163 -0.00002 0.00000 -0.00077 -0.00077 0.43087 D76 -1.07377 -0.00005 0.00000 0.00326 0.00326 -1.07051 D77 0.86861 0.00003 0.00000 0.00381 0.00380 0.87242 D78 -1.62810 -0.00001 0.00000 -0.00072 -0.00072 -1.62882 D79 -3.13350 -0.00003 0.00000 0.00331 0.00331 -3.13019 D80 -1.19112 0.00004 0.00000 0.00386 0.00385 -1.18726 D81 -0.59862 -0.00002 0.00000 0.00119 0.00118 -0.59744 D82 1.24234 -0.00001 0.00000 0.00434 0.00434 1.24668 D83 -1.38414 0.00000 0.00000 0.00568 0.00568 -1.37846 D84 -2.97583 0.00000 0.00000 -0.00409 -0.00410 -2.97992 D85 -1.13487 0.00001 0.00000 -0.00094 -0.00094 -1.13581 D86 2.52184 0.00002 0.00000 0.00040 0.00040 2.52224 D87 2.20501 -0.00002 0.00000 -0.00509 -0.00509 2.19992 D88 -2.23722 -0.00001 0.00000 -0.00193 -0.00193 -2.23915 D89 1.41949 0.00000 0.00000 -0.00060 -0.00059 1.41890 D90 0.32139 -0.00003 0.00000 0.00444 0.00445 0.32584 D91 1.12751 0.00001 0.00000 0.00155 0.00155 1.12906 D92 2.40094 -0.00005 0.00000 -0.00032 -0.00032 2.40062 D93 0.00355 -0.00002 0.00000 -0.00456 -0.00456 -0.00101 D94 1.85526 0.00001 0.00000 -0.00274 -0.00275 1.85251 D95 -1.78911 0.00000 0.00000 -0.00372 -0.00372 -1.79283 D96 -0.84148 -0.00002 0.00000 -0.00441 -0.00441 -0.84589 D97 1.01023 0.00001 0.00000 -0.00260 -0.00260 1.00763 D98 -2.63414 -0.00001 0.00000 -0.00357 -0.00357 -2.63771 D99 -1.84965 -0.00005 0.00000 -0.00380 -0.00379 -1.85344 D100 0.00207 -0.00002 0.00000 -0.00198 -0.00198 0.00009 D101 2.64088 -0.00003 0.00000 -0.00296 -0.00295 2.63793 D102 1.79569 -0.00001 0.00000 -0.00417 -0.00417 1.79152 D103 -2.63579 0.00002 0.00000 -0.00235 -0.00235 -2.63814 D104 0.00303 0.00001 0.00000 -0.00333 -0.00333 -0.00030 D105 -1.94112 -0.00002 0.00000 0.00158 0.00158 -1.93954 D106 1.20294 0.00000 0.00000 0.00188 0.00188 1.20481 D107 0.00777 0.00003 0.00000 0.00204 0.00204 0.00981 D108 -3.13135 0.00005 0.00000 0.00234 0.00233 -3.12902 D109 2.67948 -0.00002 0.00000 0.00209 0.00209 2.68157 D110 -0.45965 0.00000 0.00000 0.00239 0.00239 -0.45726 D111 1.93784 -0.00002 0.00000 0.00109 0.00108 1.93892 D112 -1.20733 -0.00001 0.00000 0.00185 0.00185 -1.20549 D113 -0.01126 0.00000 0.00000 0.00131 0.00130 -0.00995 D114 3.12675 0.00002 0.00000 0.00207 0.00207 3.12882 D115 -2.68359 0.00001 0.00000 0.00201 0.00201 -2.68158 D116 0.45442 0.00003 0.00000 0.00277 0.00277 0.45719 D117 -1.07991 0.00000 0.00000 -0.00334 -0.00334 -1.08325 D118 0.01611 0.00002 0.00000 -0.00002 -0.00002 0.01609 D119 2.06451 -0.00001 0.00000 -0.00394 -0.00394 2.06056 D120 -3.12265 0.00000 0.00000 -0.00062 -0.00062 -3.12328 D121 -0.01482 -0.00003 0.00000 -0.00122 -0.00121 -0.01604 D122 3.12482 -0.00005 0.00000 -0.00145 -0.00145 3.12338 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000053 0.000300 YES Maximum Displacement 0.013462 0.001800 NO RMS Displacement 0.003017 0.001200 NO Predicted change in Energy=-2.659703D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036244 0.713237 -0.976628 2 6 0 1.415882 -0.501144 -0.400363 3 6 0 0.412108 -1.351851 0.060978 4 6 0 -0.829952 -0.776895 0.649895 5 6 0 -1.242981 0.546968 0.022658 6 6 0 -0.324848 1.005149 -1.057501 7 1 0 1.777493 1.339486 -1.493562 8 1 0 2.459533 -0.842180 -0.458399 9 1 0 0.647935 -2.387904 0.354025 10 1 0 -1.673035 -1.516768 0.577948 11 1 0 -0.639249 -0.621400 1.748855 12 1 0 -1.250668 1.345548 0.816717 13 1 0 -2.295761 0.477608 -0.364888 14 1 0 -0.679140 1.857037 -1.660583 15 6 0 -0.676831 -0.551464 -2.528610 16 6 0 -0.294628 -1.777747 -1.946800 17 6 0 -1.546771 -2.512316 -1.619253 18 8 0 -2.653880 -1.723210 -1.991182 19 6 0 -2.164474 -0.529752 -2.559743 20 8 0 -3.005660 0.261155 -2.955375 21 8 0 -1.803459 -3.598227 -1.124681 22 1 0 -0.099802 0.019206 -3.260117 23 1 0 0.630027 -2.323628 -2.148682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396756 0.000000 3 C 2.393901 1.394310 0.000000 4 C 2.889422 2.494565 1.490004 0.000000 5 C 2.494211 2.889125 2.519187 1.522049 0.000000 6 C 1.394390 2.393927 2.711005 2.519129 1.489846 7 H 1.099480 2.171120 3.394725 3.983999 3.471350 8 H 2.171091 1.099491 2.172893 3.471785 3.983687 9 H 3.396836 2.172258 1.102223 2.206137 3.506971 10 H 3.837946 3.395585 2.154595 1.124000 2.179977 11 H 3.466525 2.976099 2.118452 1.126171 2.170100 12 H 2.974201 3.464397 3.257595 2.170160 1.126196 13 H 3.395881 3.838686 3.295578 2.179944 1.123987 14 H 2.172238 3.396806 3.801521 3.506944 2.206241 15 C 2.634909 2.985199 2.921023 3.190166 2.834792 16 C 2.986211 2.635721 2.170723 2.833920 3.190993 17 C 4.182001 3.782568 2.829676 2.945259 3.485309 18 O 4.536807 4.537302 3.708039 3.346268 3.346624 19 C 3.780988 4.181230 3.766006 3.484796 2.945720 20 O 4.522921 5.163257 4.835423 4.336960 3.472378 21 O 5.164742 4.525562 3.370569 3.472283 4.337414 22 H 2.643218 3.278148 3.629259 4.056488 3.515964 23 H 3.280438 2.644926 2.423724 3.515104 4.057487 6 7 8 9 10 6 C 0.000000 7 H 2.172962 0.000000 8 H 3.394749 2.509264 0.000000 9 H 3.801515 4.310790 2.516183 0.000000 10 H 3.294293 4.935127 4.313606 2.489161 0.000000 11 H 3.258857 4.494328 3.810927 2.592862 1.800395 12 H 2.117949 3.808829 4.491955 4.213958 2.903146 13 H 2.154649 4.313714 4.935929 4.170532 2.292218 14 H 1.102246 2.516108 4.310718 4.882550 4.169102 15 C 2.170506 3.266607 3.769226 3.665665 3.402196 16 C 2.921690 3.770444 3.267419 2.560178 2.888333 17 C 3.765796 5.089489 4.493039 2.953987 2.415523 18 O 3.706763 5.409694 5.410418 4.104119 2.757736 19 C 2.827875 4.491090 5.088683 4.455604 3.325781 20 O 3.367819 5.116468 6.109056 5.596284 4.173880 21 O 4.835480 6.110670 5.119846 3.108180 2.692290 22 H 2.423684 2.896219 3.891247 4.406281 4.423237 23 H 3.630869 3.894131 2.898074 2.503596 3.659184 11 12 13 14 15 11 H 0.000000 12 H 2.260884 0.000000 13 H 2.901682 1.800480 0.000000 14 H 4.215272 2.593315 2.488999 0.000000 15 C 4.278202 3.888335 2.891646 2.560147 0.000000 16 C 3.887643 4.278552 3.404938 3.666255 1.410089 17 C 3.967785 4.572170 3.327771 4.454855 2.329949 18 O 4.388690 4.389826 2.759833 4.102080 2.360199 19 C 4.571513 3.968913 2.418553 2.951520 1.488127 20 O 5.339343 4.299370 2.694704 3.104194 2.503182 21 O 4.298150 5.339991 4.175173 5.595640 3.538795 22 H 5.078502 4.438947 3.662611 2.504349 1.092580 23 H 4.438405 5.078725 4.425955 4.407961 2.234455 16 17 18 19 20 16 C 0.000000 17 C 1.488200 0.000000 18 O 2.360299 1.409507 0.000000 19 C 2.330131 2.279613 1.409653 0.000000 20 O 3.538931 3.406716 2.234082 1.220513 0.000000 21 O 2.503317 1.220530 2.233770 3.406651 4.437516 22 H 2.234234 3.345857 3.342084 2.248277 2.931795 23 H 1.092580 2.248188 3.342058 3.346072 4.533219 21 22 23 21 O 0.000000 22 H 4.533030 0.000000 23 H 2.931729 2.693847 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 2.306581 0.698130 -0.663408 2 6 0 2.306557 -0.698626 -0.663941 3 6 0 1.370653 -1.356055 0.133537 4 6 0 0.965611 -0.762042 1.438605 5 6 0 0.966726 0.760006 1.439459 6 6 0 1.370611 1.354949 0.134636 7 1 0 2.914924 1.254678 -1.390752 8 1 0 2.914837 -1.254586 -1.391803 9 1 0 1.211598 -2.441789 0.029711 10 1 0 -0.045519 -1.146576 1.743771 11 1 0 1.691917 -1.132394 2.215509 12 1 0 1.695176 1.128488 2.215280 13 1 0 -0.043254 1.145639 1.746990 14 1 0 1.211549 2.440761 0.031402 15 6 0 -0.291897 0.704693 -1.100001 16 6 0 -0.292845 -0.705396 -1.099934 17 6 0 -1.426083 -1.139166 -0.238334 18 8 0 -2.077243 0.001082 0.274048 19 6 0 -1.424324 1.140446 -0.238461 20 8 0 -1.884056 2.219826 0.098050 21 8 0 -1.887733 -2.217689 0.098356 22 1 0 0.066821 1.346117 -1.908473 23 1 0 0.064667 -1.347729 -1.908218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200165 0.8807915 0.6754051 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5524477440 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504195441438E-01 A.U. after 12 cycles Convg = 0.7655D-08 -V/T = 0.9997 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 -0.000044460 0.000027748 -0.000033840 2 6 0.000003613 -0.000044447 0.000005169 3 6 -0.000177611 0.000042440 0.000106142 4 6 0.000152009 -0.000055562 -0.000064409 5 6 0.000035274 0.000031851 -0.000059443 6 6 0.000030987 -0.000003691 0.000075033 7 1 0.000003205 0.000000092 -0.000008386 8 1 0.000002079 -0.000000205 0.000006088 9 1 0.000012902 -0.000002227 0.000005526 10 1 -0.000005081 0.000004835 -0.000002532 11 1 0.000020937 -0.000017369 -0.000014560 12 1 -0.000014870 -0.000003172 -0.000007862 13 1 0.000005895 -0.000022839 -0.000033490 14 1 -0.000009901 -0.000005508 0.000008309 15 6 0.000058612 -0.000012737 -0.000028442 16 6 -0.000010840 0.000037884 -0.000021422 17 6 0.000066835 -0.000033770 0.000048352 18 8 -0.000118094 0.000079798 -0.000040384 19 6 0.000017658 -0.000019602 0.000033960 20 8 -0.000037428 0.000001273 -0.000004551 21 8 0.000013431 -0.000041855 0.000011820 22 1 -0.000009220 0.000017165 0.000002628 23 1 0.000004068 0.000019897 0.000016294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177611 RMS 0.000044960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000167507 RMS 0.000017418 Search for a saddle point. Step number 62 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 31 32 33 34 35 37 38 39 40 42 43 44 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 61 62 Eigenvalues --- -0.07860 0.00019 0.00199 0.00460 0.00616 Eigenvalues --- 0.00678 0.00889 0.00992 0.01083 0.01192 Eigenvalues --- 0.01356 0.01581 0.01748 0.01847 0.02334 Eigenvalues --- 0.02413 0.02504 0.02696 0.02894 0.03094 Eigenvalues --- 0.03197 0.03309 0.03466 0.03561 0.03721 Eigenvalues --- 0.03969 0.04251 0.05184 0.05445 0.05764 Eigenvalues --- 0.06093 0.06739 0.07825 0.09150 0.09524 Eigenvalues --- 0.10060 0.11357 0.12948 0.13702 0.17851 Eigenvalues --- 0.21488 0.22002 0.23638 0.25831 0.27576 Eigenvalues --- 0.28585 0.29688 0.30406 0.31728 0.32323 Eigenvalues --- 0.34098 0.34660 0.35180 0.35623 0.35913 Eigenvalues --- 0.37154 0.42455 0.57929 0.64095 0.67603 Eigenvalues --- 0.77682 0.94057 1.216271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 D109 D103 1 0.46264 0.41908 0.19150 0.17137 -0.17108 D101 D98 D110 D115 D102 1 0.16992 0.16297 0.15961 -0.15923 -0.14632 RFO step: Lambda0=3.312912713D-08 Lambda=-1.35285919D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00382703 RMS(Int)= 0.00001434 Iteration 2 RMS(Cart)= 0.00001186 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63949 0.00003 0.00000 -0.00001 -0.00001 2.63948 R2 2.63502 -0.00004 0.00000 0.00000 0.00000 2.63502 R3 2.07772 0.00001 0.00000 0.00003 0.00003 2.07775 R4 2.63486 -0.00001 0.00000 0.00040 0.00040 2.63526 R5 2.07774 0.00000 0.00000 -0.00002 -0.00002 2.07772 R6 2.81570 -0.00017 0.00000 -0.00179 -0.00178 2.81392 R7 2.08290 0.00001 0.00000 0.00013 0.00013 2.08303 R8 4.10207 0.00000 0.00000 -0.00264 -0.00264 4.09943 R9 4.58017 0.00000 0.00000 -0.00404 -0.00403 4.57614 R10 2.87626 0.00003 0.00000 0.00022 0.00022 2.87648 R11 2.12405 0.00000 0.00000 0.00008 0.00008 2.12414 R12 2.12815 -0.00001 0.00000 -0.00001 -0.00001 2.12815 R13 2.81540 -0.00005 0.00000 -0.00050 -0.00050 2.81490 R14 2.12820 -0.00001 0.00000 -0.00017 -0.00017 2.12804 R15 2.12403 0.00002 0.00000 0.00026 0.00027 2.12430 R16 2.08294 -0.00001 0.00000 0.00002 0.00002 2.08297 R17 4.10166 0.00001 0.00000 -0.00059 -0.00059 4.10107 R18 4.58010 0.00000 0.00000 0.00189 0.00190 4.58200 R19 5.46442 -0.00002 0.00000 -0.00978 -0.00980 5.45462 R20 5.21533 -0.00002 0.00000 -0.02786 -0.02787 5.18746 R21 4.57040 -0.00002 0.00000 -0.00974 -0.00974 4.56067 R22 5.09225 0.00001 0.00000 0.00598 0.00598 5.09823 R23 2.66468 0.00000 0.00000 0.00019 0.00019 2.66488 R24 2.81215 0.00004 0.00000 0.00023 0.00023 2.81238 R25 2.06468 0.00000 0.00000 -0.00003 -0.00002 2.06465 R26 2.81229 0.00001 0.00000 0.00010 0.00010 2.81239 R27 2.06468 -0.00001 0.00000 0.00005 0.00005 2.06472 R28 2.66358 0.00010 0.00000 0.00093 0.00092 2.66450 R29 2.30647 0.00004 0.00000 0.00004 0.00004 2.30651 R30 2.66386 0.00000 0.00000 -0.00021 -0.00020 2.66365 R31 2.30644 0.00002 0.00000 0.00014 0.00015 2.30659 A1 2.06150 -0.00001 0.00000 -0.00014 -0.00015 2.06136 A2 2.10128 0.00001 0.00000 0.00011 0.00011 2.10139 A3 2.10781 0.00000 0.00000 0.00002 0.00003 2.10783 A4 2.06156 0.00000 0.00000 -0.00003 -0.00004 2.06153 A5 2.10122 0.00000 0.00000 0.00012 0.00012 2.10133 A6 2.10780 0.00000 0.00000 0.00002 0.00003 2.10782 A7 2.08915 0.00000 0.00000 -0.00054 -0.00055 2.08861 A8 2.10301 -0.00001 0.00000 -0.00067 -0.00067 2.10234 A9 1.61887 -0.00001 0.00000 0.00046 0.00046 1.61933 A10 1.44874 -0.00002 0.00000 0.00204 0.00204 1.45078 A11 2.02192 0.00001 0.00000 0.00070 0.00070 2.02262 A12 1.74151 0.00001 0.00000 0.00025 0.00025 1.74176 A13 2.20186 0.00001 0.00000 0.00035 0.00035 2.20220 A14 1.70232 0.00000 0.00000 0.00056 0.00056 1.70289 A15 1.41646 0.00000 0.00000 -0.00146 -0.00146 1.41500 A16 1.98118 0.00002 0.00000 -0.00001 -0.00002 1.98115 A17 1.92405 0.00000 0.00000 0.00055 0.00055 1.92461 A18 1.87320 -0.00003 0.00000 -0.00055 -0.00055 1.87265 A19 1.92050 -0.00001 0.00000 -0.00056 -0.00056 1.91994 A20 1.90498 0.00001 0.00000 0.00051 0.00051 1.90549 A21 1.85497 0.00001 0.00000 0.00008 0.00008 1.85505 A22 1.98126 -0.00001 0.00000 0.00020 0.00019 1.98145 A23 1.90504 0.00001 0.00000 0.00023 0.00023 1.90526 A24 1.92047 0.00000 0.00000 -0.00099 -0.00098 1.91949 A25 1.87269 0.00000 0.00000 0.00065 0.00065 1.87334 A26 1.92433 0.00001 0.00000 -0.00008 -0.00009 1.92424 A27 1.85508 -0.00001 0.00000 0.00004 0.00004 1.85513 A28 2.08876 0.00000 0.00000 0.00091 0.00091 2.08967 A29 2.10283 0.00000 0.00000 0.00026 0.00026 2.10309 A30 1.61828 0.00000 0.00000 -0.00090 -0.00091 1.61738 A31 1.44740 0.00000 0.00000 -0.00259 -0.00259 1.44481 A32 2.02226 0.00000 0.00000 -0.00068 -0.00068 2.02158 A33 1.74254 0.00000 0.00000 -0.00055 -0.00055 1.74199 A34 2.20310 0.00000 0.00000 -0.00042 -0.00043 2.20266 A35 1.70249 0.00000 0.00000 0.00026 0.00027 1.70276 A36 1.41720 0.00000 0.00000 0.00200 0.00200 1.41920 A37 1.32386 -0.00001 0.00000 0.00333 0.00333 1.32719 A38 1.95404 0.00001 0.00000 0.00897 0.00899 1.96302 A39 1.86269 0.00000 0.00000 0.00479 0.00478 1.86747 A40 2.19342 0.00000 0.00000 0.00106 0.00103 2.19445 A41 0.86047 0.00002 0.00000 0.00317 0.00318 0.86365 A42 0.92677 0.00001 0.00000 0.00067 0.00067 0.92744 A43 0.84367 0.00000 0.00000 0.00194 0.00193 0.84561 A44 0.83445 0.00000 0.00000 0.00153 0.00152 0.83597 A45 1.87557 -0.00001 0.00000 -0.00160 -0.00160 1.87397 A46 1.73740 0.00000 0.00000 -0.00108 -0.00109 1.73631 A47 1.72389 -0.00001 0.00000 -0.00574 -0.00574 1.71815 A48 2.22785 0.00000 0.00000 0.00491 0.00490 2.23275 A49 1.86741 -0.00001 0.00000 -0.00012 -0.00012 1.86728 A50 2.19855 0.00001 0.00000 0.00062 0.00062 2.19917 A51 2.10173 0.00000 0.00000 0.00009 0.00009 2.10182 A52 1.87471 0.00001 0.00000 0.00173 0.00172 1.87643 A53 1.73879 -0.00002 0.00000 0.00091 0.00090 1.73969 A54 1.86713 0.00002 0.00000 0.00010 0.00010 1.86723 A55 2.19895 -0.00001 0.00000 -0.00062 -0.00062 2.19833 A56 2.10148 -0.00001 0.00000 -0.00028 -0.00029 2.10119 A57 1.90335 -0.00001 0.00000 -0.00007 -0.00008 1.90327 A58 2.35363 -0.00002 0.00000 -0.00021 -0.00021 2.35342 A59 2.02621 0.00003 0.00000 0.00028 0.00028 2.02649 A60 1.76097 -0.00003 0.00000 -0.00369 -0.00371 1.75726 A61 1.88359 -0.00002 0.00000 -0.00022 -0.00022 1.88337 A62 1.90316 0.00002 0.00000 0.00031 0.00030 1.90346 A63 2.35353 0.00001 0.00000 0.00014 0.00013 2.35366 A64 2.02649 -0.00003 0.00000 -0.00045 -0.00043 2.02606 D1 -0.00001 0.00000 0.00000 -0.00115 -0.00115 -0.00115 D2 2.97295 0.00000 0.00000 -0.00044 -0.00044 2.97251 D3 -2.97305 0.00000 0.00000 -0.00108 -0.00108 -2.97413 D4 -0.00010 0.00000 0.00000 -0.00037 -0.00037 -0.00047 D5 0.60031 -0.00001 0.00000 -0.00149 -0.00149 0.59882 D6 -2.94872 -0.00001 0.00000 -0.00028 -0.00028 -2.94900 D7 -1.19641 -0.00001 0.00000 -0.00048 -0.00047 -1.19688 D8 -1.63256 -0.00001 0.00000 0.00037 0.00038 -1.63219 D9 -2.71048 -0.00001 0.00000 -0.00155 -0.00156 -2.71204 D10 0.02367 0.00000 0.00000 -0.00034 -0.00034 0.02333 D11 1.77598 0.00000 0.00000 -0.00054 -0.00054 1.77545 D12 1.33982 0.00000 0.00000 0.00031 0.00032 1.34014 D13 -0.59952 0.00000 0.00000 -0.00079 -0.00079 -0.60031 D14 2.94892 0.00000 0.00000 0.00050 0.00050 2.94942 D15 1.19642 0.00000 0.00000 -0.00033 -0.00033 1.19608 D16 1.63284 0.00000 0.00000 0.00075 0.00074 1.63358 D17 2.71137 0.00000 0.00000 -0.00151 -0.00151 2.70986 D18 -0.02338 -0.00001 0.00000 -0.00022 -0.00022 -0.02360 D19 -1.77588 0.00000 0.00000 -0.00105 -0.00105 -1.77693 D20 -1.33945 0.00000 0.00000 0.00003 0.00002 -1.33943 D21 0.57287 0.00000 0.00000 0.00532 0.00532 0.57819 D22 2.73644 0.00000 0.00000 0.00500 0.00499 2.74143 D23 -1.53361 -0.00001 0.00000 0.00507 0.00507 -1.52854 D24 -2.95731 0.00000 0.00000 0.00379 0.00379 -2.95352 D25 -0.79375 -0.00001 0.00000 0.00347 0.00347 -0.79028 D26 1.21938 -0.00001 0.00000 0.00354 0.00354 1.22293 D27 -1.15301 0.00001 0.00000 0.00477 0.00478 -1.14824 D28 1.01055 0.00000 0.00000 0.00445 0.00445 1.01500 D29 3.02369 0.00000 0.00000 0.00453 0.00453 3.02821 D30 -1.24359 0.00001 0.00000 0.00256 0.00256 -1.24103 D31 0.91998 0.00001 0.00000 0.00224 0.00224 0.92221 D32 2.93311 0.00000 0.00000 0.00232 0.00231 2.93542 D33 -1.03524 -0.00001 0.00000 0.00484 0.00485 -1.03040 D34 -2.97816 -0.00002 0.00000 0.00384 0.00384 -2.97432 D35 1.07264 -0.00001 0.00000 0.00443 0.00443 1.07707 D36 -0.87028 -0.00002 0.00000 0.00343 0.00342 -0.86685 D37 3.13168 0.00001 0.00000 0.00537 0.00537 3.13705 D38 1.18876 -0.00001 0.00000 0.00437 0.00436 1.19312 D39 0.00151 0.00000 0.00000 -0.00741 -0.00741 -0.00590 D40 -2.08642 0.00000 0.00000 -0.00852 -0.00852 -2.09494 D41 2.16741 0.00001 0.00000 -0.00814 -0.00815 2.15926 D42 -2.16399 -0.00001 0.00000 -0.00769 -0.00769 -2.17168 D43 2.03127 0.00000 0.00000 -0.00880 -0.00880 2.02247 D44 0.00191 0.00000 0.00000 -0.00842 -0.00843 -0.00652 D45 2.08999 -0.00001 0.00000 -0.00776 -0.00776 2.08222 D46 0.00206 -0.00001 0.00000 -0.00887 -0.00887 -0.00681 D47 -2.02730 0.00000 0.00000 -0.00849 -0.00850 -2.03580 D48 -0.57525 0.00000 0.00000 0.00587 0.00587 -0.56938 D49 2.95561 0.00000 0.00000 0.00452 0.00452 2.96013 D50 1.15046 0.00000 0.00000 0.00471 0.00471 1.15517 D51 1.23985 0.00000 0.00000 0.00258 0.00258 1.24243 D52 1.53101 0.00000 0.00000 0.00672 0.00673 1.53774 D53 -1.22131 0.00000 0.00000 0.00537 0.00537 -1.21594 D54 -3.02646 0.00000 0.00000 0.00557 0.00556 -3.02090 D55 -2.93707 0.00001 0.00000 0.00343 0.00343 -2.93364 D56 -2.73905 0.00000 0.00000 0.00709 0.00709 -2.73196 D57 0.79181 -0.00001 0.00000 0.00574 0.00574 0.79755 D58 -1.01334 0.00000 0.00000 0.00593 0.00593 -1.00741 D59 -0.92395 0.00000 0.00000 0.00380 0.00380 -0.92015 D60 -1.49458 0.00001 0.00000 -0.00186 -0.00185 -1.49643 D61 -0.89702 0.00001 0.00000 -0.00282 -0.00283 -0.89984 D62 -1.45762 0.00001 0.00000 -0.00668 -0.00669 -1.46431 D63 -1.83323 0.00000 0.00000 -0.01052 -0.01050 -1.84373 D64 0.70395 0.00001 0.00000 -0.00237 -0.00238 0.70157 D65 1.30151 0.00001 0.00000 -0.00334 -0.00335 1.29816 D66 0.74091 0.00001 0.00000 -0.00720 -0.00721 0.73369 D67 0.36530 0.00000 0.00000 -0.01104 -0.01103 0.35427 D68 2.72814 0.00001 0.00000 -0.00163 -0.00163 2.72650 D69 -2.95749 0.00000 0.00000 -0.00260 -0.00261 -2.96009 D70 2.76509 0.00000 0.00000 -0.00645 -0.00647 2.75863 D71 2.38948 0.00000 0.00000 -0.01029 -0.01028 2.37920 D72 2.53838 0.00000 0.00000 -0.00081 -0.00081 2.53757 D73 1.03700 0.00001 0.00000 0.00518 0.00517 1.04217 D74 2.97993 0.00000 0.00000 0.00412 0.00412 2.98404 D75 0.43087 0.00000 0.00000 -0.00144 -0.00144 0.42942 D76 -1.07051 0.00001 0.00000 0.00454 0.00454 -1.06597 D77 0.87242 0.00000 0.00000 0.00349 0.00348 0.87590 D78 -1.62882 0.00001 0.00000 -0.00067 -0.00067 -1.62948 D79 -3.13019 0.00001 0.00000 0.00531 0.00531 -3.12488 D80 -1.18726 0.00000 0.00000 0.00426 0.00426 -1.18301 D81 -0.59744 0.00001 0.00000 0.00285 0.00284 -0.59459 D82 1.24668 0.00001 0.00000 0.00569 0.00568 1.25236 D83 -1.37846 0.00001 0.00000 0.00673 0.00672 -1.37174 D84 -2.97992 -0.00001 0.00000 -0.00452 -0.00453 -2.98445 D85 -1.13581 -0.00001 0.00000 -0.00167 -0.00169 -1.13750 D86 2.52224 -0.00001 0.00000 -0.00064 -0.00065 2.52159 D87 2.19992 0.00001 0.00000 -0.00552 -0.00551 2.19442 D88 -2.23915 0.00001 0.00000 -0.00267 -0.00267 -2.24181 D89 1.41890 0.00001 0.00000 -0.00164 -0.00162 1.41727 D90 0.32584 0.00001 0.00000 0.00609 0.00609 0.33193 D91 1.12906 -0.00001 0.00000 0.00267 0.00266 1.13172 D92 2.40062 0.00000 0.00000 0.00033 0.00034 2.40095 D93 -0.00101 0.00001 0.00000 -0.00565 -0.00565 -0.00666 D94 1.85251 0.00000 0.00000 -0.00387 -0.00388 1.84863 D95 -1.79283 0.00000 0.00000 -0.00553 -0.00553 -1.79836 D96 -0.84589 0.00001 0.00000 -0.00574 -0.00573 -0.85162 D97 1.00763 0.00000 0.00000 -0.00396 -0.00397 1.00367 D98 -2.63771 0.00001 0.00000 -0.00562 -0.00562 -2.64333 D99 -1.85344 0.00001 0.00000 -0.00372 -0.00372 -1.85715 D100 0.00009 0.00000 0.00000 -0.00195 -0.00195 -0.00186 D101 2.63793 0.00001 0.00000 -0.00361 -0.00360 2.63433 D102 1.79152 0.00000 0.00000 -0.00490 -0.00490 1.78662 D103 -2.63814 -0.00001 0.00000 -0.00313 -0.00313 -2.64127 D104 -0.00030 0.00000 0.00000 -0.00478 -0.00478 -0.00508 D105 -1.93954 0.00001 0.00000 0.00405 0.00405 -1.93549 D106 1.20481 0.00000 0.00000 0.00435 0.00434 1.20916 D107 0.00981 -0.00001 0.00000 0.00184 0.00184 0.01165 D108 -3.12902 -0.00001 0.00000 0.00214 0.00213 -3.12689 D109 2.68157 0.00001 0.00000 0.00313 0.00313 2.68470 D110 -0.45726 0.00000 0.00000 0.00342 0.00342 -0.45384 D111 1.93892 0.00001 0.00000 0.00374 0.00373 1.94266 D112 -1.20549 0.00000 0.00000 0.00341 0.00340 -1.20208 D113 -0.00995 0.00000 0.00000 0.00146 0.00146 -0.00849 D114 3.12882 0.00000 0.00000 0.00113 0.00113 3.12995 D115 -2.68158 -0.00001 0.00000 0.00314 0.00313 -2.67845 D116 0.45719 -0.00001 0.00000 0.00280 0.00280 0.45999 D117 -1.08325 0.00000 0.00000 -0.00494 -0.00493 -1.08818 D118 0.01609 0.00000 0.00000 -0.00031 -0.00031 0.01578 D119 2.06056 0.00001 0.00000 -0.00467 -0.00467 2.05589 D120 -3.12328 0.00000 0.00000 -0.00004 -0.00005 -3.12333 D121 -0.01604 0.00001 0.00000 -0.00091 -0.00091 -0.01695 D122 3.12338 0.00001 0.00000 -0.00115 -0.00115 3.12223 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.021625 0.001800 NO RMS Displacement 0.003825 0.001200 NO Predicted change in Energy=-6.617335D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035224 0.713796 -0.976506 2 6 0 1.416472 -0.500768 -0.401701 3 6 0 0.413727 -1.352563 0.060507 4 6 0 -0.826334 -0.778432 0.652051 5 6 0 -1.244459 0.542611 0.021966 6 6 0 -0.326274 1.004095 -1.056373 7 1 0 1.775454 1.341479 -1.493196 8 1 0 2.460352 -0.840876 -0.460857 9 1 0 0.651415 -2.388495 0.352735 10 1 0 -1.668737 -1.519687 0.585896 11 1 0 -0.631103 -0.619348 1.749698 12 1 0 -1.259322 1.342059 0.814923 13 1 0 -2.295824 0.466164 -0.368487 14 1 0 -0.682195 1.856290 -1.658086 15 6 0 -0.674922 -0.550965 -2.529453 16 6 0 -0.296309 -1.777161 -1.944870 17 6 0 -1.550559 -2.507941 -1.616674 18 8 0 -2.655732 -1.717269 -1.992860 19 6 0 -2.162570 -0.526778 -2.564122 20 8 0 -3.001625 0.264109 -2.964542 21 8 0 -1.810074 -3.591863 -1.119171 22 1 0 -0.095128 0.018562 -3.259645 23 1 0 0.626607 -2.326111 -2.146522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396752 0.000000 3 C 2.394053 1.394521 0.000000 4 C 2.888657 2.493526 1.489061 0.000000 5 C 2.494635 2.889410 2.518481 1.522166 0.000000 6 C 1.394392 2.393820 2.710878 2.519162 1.489579 7 H 1.099498 2.171198 3.395019 3.983140 3.471855 8 H 2.171149 1.099480 2.173090 3.470558 3.984066 9 H 3.396822 2.172096 1.102293 2.205819 3.506441 10 H 3.839394 3.395889 2.154209 1.124045 2.179702 11 H 3.462095 2.972397 2.117224 1.126167 2.170578 12 H 2.978065 3.469303 3.260249 2.170366 1.126108 13 H 3.395127 3.836301 3.291424 2.179431 1.124129 14 H 2.172411 3.396856 3.801492 3.507031 2.205554 15 C 2.633602 2.983920 2.921576 3.193217 2.833729 16 C 2.985895 2.635179 2.169325 2.832381 3.185714 17 C 4.180391 3.782615 2.829532 2.943266 3.476306 18 O 4.534997 4.538117 3.710916 3.350173 3.340399 19 C 3.779607 4.181660 3.769337 3.491794 2.945229 20 O 4.522240 5.164570 4.840370 4.347244 3.476266 21 O 5.162826 4.525509 3.369183 3.467040 4.326198 22 H 2.640790 3.274520 3.627992 4.058476 3.516328 23 H 3.282825 2.645782 2.421588 3.512600 4.053738 6 7 8 9 10 6 C 0.000000 7 H 2.172994 0.000000 8 H 3.394678 2.509478 0.000000 9 H 3.801464 4.310874 2.515812 0.000000 10 H 3.296776 4.936734 4.313450 2.488432 0.000000 11 H 3.256151 4.489178 3.806931 2.593500 1.800480 12 H 2.118147 3.812777 4.497643 4.216820 2.899943 13 H 2.154457 4.313519 4.933366 4.165988 2.290784 14 H 1.102259 2.516397 4.310877 4.882634 4.172042 15 C 2.170191 3.264891 3.767371 3.666428 3.410497 16 C 2.919881 3.771223 3.267737 2.559472 2.890437 17 C 3.761277 5.088776 4.494711 2.956607 2.417008 18 O 3.702594 5.407496 5.411969 4.109693 2.768244 19 C 2.826458 4.488352 5.088594 4.460107 3.339514 20 O 3.368411 5.113323 6.109225 5.602262 4.190958 21 O 4.829952 6.110137 5.122289 3.110229 2.687218 22 H 2.424688 2.893014 3.886171 4.404604 4.430648 23 H 3.631347 3.898449 2.900002 2.500158 3.658555 11 12 13 14 15 11 H 0.000000 12 H 2.261765 0.000000 13 H 2.904538 1.800552 0.000000 14 H 4.212408 2.591000 2.489842 0.000000 15 C 4.279921 3.887147 2.886460 2.560118 0.000000 16 C 3.886187 4.274738 3.393457 3.665121 1.410192 17 C 3.967952 4.562892 3.310392 4.449975 2.330163 18 O 4.394461 4.380992 2.745086 4.096003 2.360467 19 C 4.578537 3.965647 2.413401 2.948122 1.488248 20 O 5.350134 4.299064 2.697867 3.101874 2.503437 21 O 4.296071 5.328005 4.155366 5.589715 3.539001 22 H 5.078161 4.439493 3.660903 2.507366 1.092567 23 H 4.435696 5.077633 4.415746 4.409536 2.234224 16 17 18 19 20 16 C 0.000000 17 C 1.488252 0.000000 18 O 2.360671 1.409995 0.000000 19 C 2.330206 2.279741 1.409545 0.000000 20 O 3.539103 3.406846 2.233756 1.220595 0.000000 21 O 2.503280 1.220551 2.234407 3.406888 4.437760 22 H 2.234665 3.346767 3.342835 2.248436 2.931741 23 H 1.092604 2.248077 3.341863 3.345370 4.532380 21 22 23 21 O 0.000000 22 H 4.534076 0.000000 23 H 2.931722 2.693963 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 -2.302521 -0.713041 -0.658214 2 6 0 -2.310302 0.683655 -0.668060 3 6 0 -1.378269 1.351666 0.125517 4 6 0 -0.972002 0.768846 1.434169 5 6 0 -0.958635 -0.753235 1.443109 6 6 0 -1.362249 -1.359104 0.143546 7 1 0 -2.908186 -1.277930 -1.381378 8 1 0 -2.921837 1.231446 -1.399365 9 1 0 -1.226050 2.437721 0.014326 10 1 0 0.034612 1.164038 1.740813 11 1 0 -1.704413 1.136894 2.206417 12 1 0 -1.679280 -1.124658 2.224668 13 1 0 0.056962 -1.126627 1.747752 14 1 0 -1.197056 -2.444711 0.047928 15 6 0 0.294046 -0.707763 -1.098296 16 6 0 0.288974 0.702417 -1.101163 17 6 0 1.419814 1.142976 -0.239767 18 8 0 2.076954 0.006201 0.274038 19 6 0 1.429597 -1.136743 -0.237260 20 8 0 1.895746 -2.213349 0.099604 21 8 0 1.875789 2.224364 0.095543 22 1 0 -0.063786 -1.352941 -1.904153 23 1 0 -0.069602 1.341004 -1.911973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201544 0.8811437 0.6755351 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5852031332 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504176244543E-01 A.U. after 19 cycles Convg = 0.4606D-08 -V/T = 0.9997 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 0.000112375 -0.000102101 0.000091356 2 6 0.000074544 0.000129305 -0.000033715 3 6 0.000389697 -0.000201529 -0.000298435 4 6 -0.000413975 0.000186692 0.000196261 5 6 -0.000131198 -0.000087206 0.000150614 6 6 -0.000049647 -0.000003180 -0.000216188 7 1 -0.000008424 -0.000000577 0.000012234 8 1 -0.000005168 -0.000001898 -0.000004341 9 1 -0.000020323 0.000005139 0.000008599 10 1 0.000009632 -0.000013585 0.000010170 11 1 -0.000044360 0.000041020 0.000035079 12 1 0.000006767 0.000006392 0.000017103 13 1 0.000030597 0.000081814 0.000023982 14 1 0.000040549 0.000022128 -0.000022864 15 6 -0.000183790 0.000112841 0.000137661 16 6 0.000048151 -0.000083513 0.000021155 17 6 -0.000160116 0.000075973 -0.000125815 18 8 0.000282062 -0.000236503 0.000113980 19 6 -0.000028285 0.000046719 -0.000058160 20 8 0.000097137 -0.000017389 0.000032156 21 8 -0.000036537 0.000105779 -0.000048272 22 1 -0.000021325 -0.000051809 -0.000028221 23 1 0.000011636 -0.000014510 -0.000014342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413975 RMS 0.000120537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000472593 RMS 0.000047505 Search for a saddle point. Step number 63 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 31 32 33 34 35 37 38 39 40 42 43 44 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 61 62 63 Eigenvalues --- -0.08024 -0.00014 0.00137 0.00452 0.00615 Eigenvalues --- 0.00677 0.00888 0.01006 0.01078 0.01197 Eigenvalues --- 0.01356 0.01578 0.01745 0.01846 0.02329 Eigenvalues --- 0.02407 0.02501 0.02698 0.02900 0.03102 Eigenvalues --- 0.03215 0.03319 0.03466 0.03569 0.03743 Eigenvalues --- 0.03992 0.04248 0.05194 0.05446 0.05775 Eigenvalues --- 0.06101 0.06754 0.07835 0.09190 0.09535 Eigenvalues --- 0.10074 0.11367 0.12974 0.13717 0.17890 Eigenvalues --- 0.21519 0.22442 0.23761 0.25867 0.27592 Eigenvalues --- 0.28678 0.29725 0.30431 0.31772 0.32324 Eigenvalues --- 0.34109 0.34661 0.35184 0.35635 0.35921 Eigenvalues --- 0.37170 0.42465 0.57935 0.64115 0.67654 Eigenvalues --- 0.77702 0.94107 1.216411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 D101 D98 1 0.46186 0.42016 0.19229 0.17373 0.17009 D109 D103 D115 D110 D95 1 0.16654 -0.16513 -0.16286 0.15562 0.15302 RFO step: Lambda0=3.634033492D-07 Lambda=-1.42861327D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.02405809 RMS(Int)= 0.00057723 Iteration 2 RMS(Cart)= 0.00041360 RMS(Int)= 0.00030756 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00030756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63948 -0.00007 0.00000 -0.00040 -0.00047 2.63901 R2 2.63502 0.00013 0.00000 -0.00033 -0.00036 2.63466 R3 2.07775 -0.00001 0.00000 0.00009 0.00009 2.07784 R4 2.63526 0.00008 0.00000 0.00175 0.00172 2.63698 R5 2.07772 0.00000 0.00000 -0.00011 -0.00011 2.07761 R6 2.81392 0.00047 0.00000 -0.00666 -0.00634 2.80758 R7 2.08303 -0.00001 0.00000 0.00058 0.00058 2.08361 R8 4.09943 -0.00001 0.00000 -0.01320 -0.01342 4.08601 R9 4.57614 -0.00001 0.00000 0.00806 0.00847 4.58461 R10 2.87648 -0.00008 0.00000 0.00081 0.00088 2.87736 R11 2.12414 0.00000 0.00000 0.00039 0.00039 2.12452 R12 2.12815 0.00003 0.00000 -0.00005 -0.00005 2.12809 R13 2.81490 0.00015 0.00000 -0.00311 -0.00304 2.81186 R14 2.12804 0.00002 0.00000 -0.00014 -0.00014 2.12789 R15 2.12430 -0.00007 0.00000 -0.00103 -0.00078 2.12351 R16 2.08297 0.00002 0.00000 -0.00036 -0.00036 2.08261 R17 4.10107 -0.00003 0.00000 0.00026 -0.00023 4.10084 R18 4.58200 -0.00002 0.00000 -0.01922 -0.01902 4.56298 R19 5.45462 0.00003 0.00000 -0.03806 -0.03891 5.41571 R20 5.18746 0.00006 0.00000 0.08959 0.08903 5.27649 R21 4.56067 0.00003 0.00000 -0.03077 -0.03075 4.52992 R22 5.09823 -0.00004 0.00000 -0.09174 -0.09156 5.00667 R23 2.66488 0.00002 0.00000 0.00158 0.00169 2.66657 R24 2.81238 -0.00010 0.00000 0.00211 0.00219 2.81458 R25 2.06465 -0.00001 0.00000 -0.00015 -0.00001 2.06465 R26 2.81239 -0.00003 0.00000 -0.00031 -0.00022 2.81217 R27 2.06472 0.00003 0.00000 -0.00012 -0.00003 2.06469 R28 2.66450 -0.00025 0.00000 0.00364 0.00358 2.66809 R29 2.30651 -0.00011 0.00000 0.00016 0.00016 2.30667 R30 2.66365 0.00001 0.00000 -0.00031 0.00067 2.66432 R31 2.30659 -0.00007 0.00000 0.00140 0.00202 2.30861 A1 2.06136 0.00004 0.00000 0.00017 0.00010 2.06146 A2 2.10139 -0.00002 0.00000 0.00004 0.00004 2.10143 A3 2.10783 -0.00002 0.00000 0.00030 0.00033 2.10816 A4 2.06153 -0.00002 0.00000 -0.00125 -0.00132 2.06020 A5 2.10133 0.00001 0.00000 0.00185 0.00185 2.10318 A6 2.10782 0.00001 0.00000 -0.00115 -0.00111 2.10671 A7 2.08861 -0.00001 0.00000 0.00170 0.00186 2.09047 A8 2.10234 0.00002 0.00000 -0.00093 -0.00097 2.10136 A9 1.61933 0.00002 0.00000 -0.00779 -0.00791 1.61142 A10 1.45078 0.00003 0.00000 -0.02436 -0.02420 1.42658 A11 2.02262 -0.00002 0.00000 -0.00056 -0.00065 2.02198 A12 1.74176 -0.00002 0.00000 0.00779 0.00774 1.74950 A13 2.20220 -0.00002 0.00000 0.01059 0.01003 2.21223 A14 1.70289 0.00001 0.00000 -0.00029 -0.00019 1.70269 A15 1.41500 0.00000 0.00000 0.01433 0.01450 1.42951 A16 1.98115 -0.00006 0.00000 0.00187 0.00166 1.98282 A17 1.92461 0.00000 0.00000 -0.00015 -0.00018 1.92443 A18 1.87265 0.00006 0.00000 -0.00277 -0.00261 1.87004 A19 1.91994 0.00003 0.00000 -0.00024 -0.00026 1.91968 A20 1.90549 -0.00002 0.00000 0.00100 0.00115 1.90664 A21 1.85505 -0.00002 0.00000 0.00015 0.00011 1.85516 A22 1.98145 0.00002 0.00000 -0.00152 -0.00157 1.97988 A23 1.90526 -0.00002 0.00000 -0.00063 -0.00048 1.90479 A24 1.91949 0.00000 0.00000 0.00122 0.00100 1.92049 A25 1.87334 0.00001 0.00000 0.00519 0.00516 1.87850 A26 1.92424 -0.00003 0.00000 -0.00264 -0.00270 1.92154 A27 1.85513 0.00002 0.00000 -0.00153 -0.00129 1.85384 A28 2.08967 0.00001 0.00000 0.00111 0.00128 2.09095 A29 2.10309 -0.00001 0.00000 0.00252 0.00245 2.10554 A30 1.61738 0.00000 0.00000 0.00820 0.00809 1.62547 A31 1.44481 0.00000 0.00000 0.02351 0.02365 1.46845 A32 2.02158 0.00000 0.00000 -0.00264 -0.00269 2.01888 A33 1.74199 0.00000 0.00000 -0.01148 -0.01155 1.73044 A34 2.20266 0.00000 0.00000 -0.01295 -0.01350 2.18916 A35 1.70276 0.00001 0.00000 0.00063 0.00064 1.70340 A36 1.41920 0.00000 0.00000 -0.01355 -0.01351 1.40569 A37 1.32719 0.00003 0.00000 0.00433 0.00440 1.33159 A38 1.96302 -0.00004 0.00000 -0.02099 -0.02105 1.94197 A39 1.86747 0.00000 0.00000 0.00738 0.00682 1.87428 A40 2.19445 0.00000 0.00000 0.03208 0.03156 2.22601 A41 0.86365 -0.00004 0.00000 -0.00207 -0.00214 0.86152 A42 0.92744 -0.00004 0.00000 0.01247 0.01270 0.94013 A43 0.84561 0.00001 0.00000 -0.00117 -0.00131 0.84430 A44 0.83597 0.00000 0.00000 0.00445 0.00462 0.84059 A45 1.87397 0.00003 0.00000 0.00019 -0.00023 1.87373 A46 1.73631 0.00000 0.00000 0.02137 0.02105 1.75735 A47 1.71815 0.00004 0.00000 0.03172 0.03161 1.74976 A48 2.23275 0.00001 0.00000 -0.02804 -0.02829 2.20446 A49 1.86728 0.00002 0.00000 -0.00265 -0.00264 1.86464 A50 2.19917 -0.00004 0.00000 0.00081 0.00108 2.20025 A51 2.10182 0.00000 0.00000 -0.00248 -0.00262 2.09920 A52 1.87643 -0.00001 0.00000 0.00007 -0.00052 1.87591 A53 1.73969 0.00005 0.00000 -0.01654 -0.01655 1.72314 A54 1.86723 -0.00005 0.00000 0.00220 0.00238 1.86961 A55 2.19833 0.00001 0.00000 -0.00157 -0.00142 2.19691 A56 2.10119 0.00003 0.00000 0.00115 0.00091 2.10210 A57 1.90327 0.00003 0.00000 -0.00069 -0.00071 1.90256 A58 2.35342 0.00006 0.00000 -0.00164 -0.00163 2.35179 A59 2.02649 -0.00008 0.00000 0.00233 0.00234 2.02883 A60 1.75726 0.00007 0.00000 0.01442 0.01376 1.77102 A61 1.88337 0.00006 0.00000 -0.00116 -0.00117 1.88220 A62 1.90346 -0.00005 0.00000 0.00238 0.00216 1.90563 A63 2.35366 -0.00002 0.00000 0.00074 0.00014 2.35380 A64 2.02606 0.00007 0.00000 -0.00312 -0.00231 2.02375 D1 -0.00115 0.00000 0.00000 0.00635 0.00629 0.00514 D2 2.97251 -0.00001 0.00000 0.00251 0.00232 2.97483 D3 -2.97413 0.00001 0.00000 0.00296 0.00309 -2.97104 D4 -0.00047 0.00001 0.00000 -0.00088 -0.00088 -0.00135 D5 0.59882 0.00003 0.00000 -0.00395 -0.00387 0.59495 D6 -2.94900 0.00002 0.00000 -0.00178 -0.00155 -2.95055 D7 -1.19688 0.00002 0.00000 0.00433 0.00453 -1.19235 D8 -1.63219 0.00002 0.00000 -0.00360 -0.00320 -1.63539 D9 -2.71204 0.00001 0.00000 -0.00057 -0.00069 -2.71273 D10 0.02333 0.00001 0.00000 0.00160 0.00163 0.02496 D11 1.77545 0.00001 0.00000 0.00771 0.00771 1.78316 D12 1.34014 0.00001 0.00000 -0.00022 -0.00002 1.34012 D13 -0.60031 0.00000 0.00000 -0.00023 -0.00027 -0.60058 D14 2.94942 0.00001 0.00000 -0.00069 -0.00079 2.94862 D15 1.19608 -0.00002 0.00000 0.00452 0.00436 1.20045 D16 1.63358 -0.00001 0.00000 -0.00247 -0.00289 1.63069 D17 2.70986 0.00000 0.00000 0.00332 0.00342 2.71328 D18 -0.02360 0.00002 0.00000 0.00287 0.00289 -0.02070 D19 -1.77693 -0.00001 0.00000 0.00807 0.00805 -1.76888 D20 -1.33943 0.00000 0.00000 0.00108 0.00079 -1.33864 D21 0.57819 0.00001 0.00000 -0.00792 -0.00781 0.57038 D22 2.74143 0.00001 0.00000 -0.00698 -0.00707 2.73436 D23 -1.52854 0.00003 0.00000 -0.00842 -0.00848 -1.53703 D24 -2.95352 0.00000 0.00000 -0.00760 -0.00742 -2.96094 D25 -0.79028 0.00001 0.00000 -0.00666 -0.00667 -0.79696 D26 1.22293 0.00002 0.00000 -0.00810 -0.00809 1.21484 D27 -1.14824 0.00000 0.00000 -0.00388 -0.00365 -1.15188 D28 1.01500 0.00000 0.00000 -0.00294 -0.00290 1.01210 D29 3.02821 0.00001 0.00000 -0.00438 -0.00431 3.02390 D30 -1.24103 -0.00001 0.00000 0.01794 0.01818 -1.22284 D31 0.92221 -0.00001 0.00000 0.01888 0.01893 0.94114 D32 2.93542 0.00001 0.00000 0.01744 0.01751 2.95294 D33 -1.03040 0.00000 0.00000 -0.04419 -0.04410 -1.07450 D34 -2.97432 0.00004 0.00000 -0.03991 -0.03990 -3.01422 D35 1.07707 0.00000 0.00000 -0.04299 -0.04281 1.03426 D36 -0.86685 0.00004 0.00000 -0.03871 -0.03861 -0.90546 D37 3.13705 -0.00002 0.00000 -0.04176 -0.04165 3.09540 D38 1.19312 0.00002 0.00000 -0.03748 -0.03744 1.15568 D39 -0.00590 0.00000 0.00000 0.00978 0.00968 0.00378 D40 -2.09494 -0.00001 0.00000 0.00462 0.00449 -2.09044 D41 2.15926 -0.00002 0.00000 0.00614 0.00576 2.16502 D42 -2.17168 0.00002 0.00000 0.00880 0.00890 -2.16278 D43 2.02247 0.00000 0.00000 0.00364 0.00371 2.02619 D44 -0.00652 -0.00001 0.00000 0.00516 0.00497 -0.00154 D45 2.08222 0.00003 0.00000 0.00818 0.00825 2.09047 D46 -0.00681 0.00001 0.00000 0.00302 0.00306 -0.00375 D47 -2.03580 0.00001 0.00000 0.00454 0.00432 -2.03148 D48 -0.56938 0.00000 0.00000 -0.00487 -0.00484 -0.57422 D49 2.96013 0.00001 0.00000 -0.00807 -0.00816 2.95197 D50 1.15517 0.00000 0.00000 -0.00183 -0.00195 1.15322 D51 1.24243 0.00001 0.00000 0.02045 0.02028 1.26271 D52 1.53774 0.00000 0.00000 -0.00302 -0.00285 1.53488 D53 -1.21594 0.00001 0.00000 -0.00621 -0.00617 -1.22211 D54 -3.02090 0.00000 0.00000 0.00003 0.00005 -3.02086 D55 -2.93364 0.00001 0.00000 0.02231 0.02227 -2.91137 D56 -2.73196 0.00001 0.00000 -0.00332 -0.00293 -2.73489 D57 0.79755 0.00002 0.00000 -0.00651 -0.00625 0.79131 D58 -1.00741 0.00001 0.00000 -0.00027 -0.00003 -1.00744 D59 -0.92015 0.00002 0.00000 0.02201 0.02219 -0.89796 D60 -1.49643 -0.00003 0.00000 0.00983 0.01001 -1.48642 D61 -0.89984 -0.00002 0.00000 0.03354 0.03272 -0.86712 D62 -1.46431 -0.00002 0.00000 0.03965 0.03993 -1.42438 D63 -1.84373 -0.00001 0.00000 0.04768 0.04913 -1.79460 D64 0.70157 -0.00002 0.00000 0.00686 0.00678 0.70835 D65 1.29816 -0.00001 0.00000 0.03058 0.02949 1.32765 D66 0.73369 -0.00001 0.00000 0.03669 0.03670 0.77039 D67 0.35427 0.00000 0.00000 0.04471 0.04590 0.40017 D68 2.72650 -0.00001 0.00000 0.01081 0.01078 2.73729 D69 -2.96009 0.00000 0.00000 0.03453 0.03349 -2.92660 D70 2.75863 0.00000 0.00000 0.04064 0.04070 2.79933 D71 2.37920 0.00001 0.00000 0.04866 0.04990 2.42911 D72 2.53757 -0.00001 0.00000 0.00287 0.00298 2.54055 D73 1.04217 -0.00003 0.00000 -0.04308 -0.04291 0.99926 D74 2.98404 0.00000 0.00000 -0.03736 -0.03733 2.94671 D75 0.42942 -0.00002 0.00000 0.00166 0.00167 0.43110 D76 -1.06597 -0.00004 0.00000 -0.04430 -0.04421 -1.11019 D77 0.87590 -0.00001 0.00000 -0.03857 -0.03864 0.83726 D78 -1.62948 -0.00002 0.00000 0.00703 0.00707 -1.62241 D79 -3.12488 -0.00004 0.00000 -0.03893 -0.03882 3.11949 D80 -1.18301 -0.00002 0.00000 -0.03320 -0.03324 -1.21625 D81 -0.59459 -0.00003 0.00000 -0.00265 -0.00257 -0.59716 D82 1.25236 -0.00002 0.00000 -0.03130 -0.03124 1.22112 D83 -1.37174 -0.00003 0.00000 -0.04445 -0.04399 -1.41573 D84 -2.98445 0.00004 0.00000 0.03977 0.03926 -2.94520 D85 -1.13750 0.00004 0.00000 0.01112 0.01058 -1.12692 D86 2.52159 0.00003 0.00000 -0.00204 -0.00216 2.51942 D87 2.19442 -0.00001 0.00000 0.04776 0.04763 2.24205 D88 -2.24181 -0.00001 0.00000 0.01911 0.01896 -2.22286 D89 1.41727 -0.00002 0.00000 0.00596 0.00621 1.42348 D90 0.33193 -0.00004 0.00000 -0.05667 -0.05628 0.27565 D91 1.13172 0.00002 0.00000 -0.01780 -0.01828 1.11344 D92 2.40095 -0.00001 0.00000 0.00266 0.00273 2.40369 D93 -0.00666 -0.00001 0.00000 0.04981 0.04969 0.04303 D94 1.84863 0.00002 0.00000 0.03213 0.03184 1.88047 D95 -1.79836 0.00000 0.00000 0.03624 0.03608 -1.76228 D96 -0.85162 -0.00002 0.00000 0.03606 0.03625 -0.81537 D97 1.00367 0.00000 0.00000 0.01839 0.01840 1.02207 D98 -2.64333 -0.00001 0.00000 0.02249 0.02264 -2.62069 D99 -1.85715 -0.00003 0.00000 0.02680 0.02720 -1.82995 D100 -0.00186 -0.00001 0.00000 0.00913 0.00935 0.00749 D101 2.63433 -0.00002 0.00000 0.01323 0.01359 2.64792 D102 1.78662 0.00001 0.00000 0.03643 0.03655 1.82317 D103 -2.64127 0.00003 0.00000 0.01875 0.01870 -2.62257 D104 -0.00508 0.00002 0.00000 0.02286 0.02293 0.01785 D105 -1.93549 -0.00003 0.00000 -0.01731 -0.01704 -1.95253 D106 1.20916 -0.00001 0.00000 -0.01643 -0.01639 1.19277 D107 0.01165 0.00001 0.00000 -0.00947 -0.00973 0.00191 D108 -3.12689 0.00003 0.00000 -0.00859 -0.00908 -3.13597 D109 2.68470 -0.00003 0.00000 -0.01731 -0.01715 2.66755 D110 -0.45384 -0.00002 0.00000 -0.01643 -0.01650 -0.47033 D111 1.94266 -0.00001 0.00000 -0.01174 -0.01245 1.93020 D112 -1.20208 -0.00001 0.00000 -0.01255 -0.01297 -1.21505 D113 -0.00849 0.00000 0.00000 -0.00593 -0.00606 -0.01455 D114 3.12995 0.00000 0.00000 -0.00674 -0.00658 3.12338 D115 -2.67845 0.00001 0.00000 -0.00879 -0.00918 -2.68763 D116 0.45999 0.00002 0.00000 -0.00960 -0.00969 0.45030 D117 -1.08818 0.00000 0.00000 0.03872 0.03879 -1.04939 D118 0.01578 0.00001 0.00000 -0.00005 -0.00009 0.01569 D119 2.05589 0.00000 0.00000 0.03937 0.03921 2.09510 D120 -3.12333 0.00001 0.00000 0.00060 0.00033 -3.12300 D121 -0.01695 -0.00002 0.00000 0.00573 0.00592 -0.01103 D122 3.12223 -0.00003 0.00000 0.00504 0.00541 3.12764 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000048 0.000300 YES Maximum Displacement 0.117074 0.001800 NO RMS Displacement 0.024029 0.001200 NO Predicted change in Energy=-1.599724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.050086 0.703220 -0.973443 2 6 0 1.411220 -0.515222 -0.394468 3 6 0 0.392117 -1.353478 0.059384 4 6 0 -0.843591 -0.765932 0.638294 5 6 0 -1.236266 0.565848 0.013335 6 6 0 -0.306439 1.013701 -1.058538 7 1 0 1.801901 1.319944 -1.486698 8 1 0 2.449963 -0.871651 -0.446435 9 1 0 0.614002 -2.392612 0.353819 10 1 0 -1.695961 -1.494548 0.557538 11 1 0 -0.657034 -0.618692 1.739069 12 1 0 -1.244408 1.360048 0.811537 13 1 0 -2.285734 0.509919 -0.384439 14 1 0 -0.649900 1.869806 -1.661595 15 6 0 -0.692442 -0.541414 -2.522038 16 6 0 -0.284510 -1.766239 -1.952335 17 6 0 -1.519144 -2.529094 -1.623278 18 8 0 -2.645853 -1.755199 -1.976900 19 6 0 -2.181796 -0.546005 -2.533963 20 8 0 -3.043016 0.235367 -2.908433 21 8 0 -1.748121 -3.626560 -1.140481 22 1 0 -0.137472 0.040336 -3.261815 23 1 0 0.650481 -2.290634 -2.163410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396506 0.000000 3 C 2.393671 1.395431 0.000000 4 C 2.888272 2.492715 1.485705 0.000000 5 C 2.493994 2.888632 2.517452 1.522631 0.000000 6 C 1.394203 2.393522 2.709477 2.516915 1.487972 7 H 1.099548 2.171044 3.394856 3.983101 3.471198 8 H 2.172006 1.099422 2.173187 3.469194 3.983224 9 H 3.396465 2.172576 1.102600 2.202633 3.505982 10 H 3.835995 3.394108 2.151308 1.124250 2.180071 11 H 3.466905 2.973275 2.112338 1.126139 2.171820 12 H 2.980315 3.467484 3.256865 2.170359 1.126032 13 H 3.392932 3.836468 3.292433 2.180265 1.123715 14 H 2.173575 3.397378 3.799622 3.503444 2.202163 15 C 2.642663 2.992095 2.915382 3.171900 2.819555 16 C 2.972811 2.620591 2.162223 2.832763 3.195047 17 C 4.179843 3.762006 2.804700 2.946153 3.512433 18 O 4.550903 4.527855 3.679279 3.326565 3.366783 19 C 3.800112 4.181884 3.741990 3.449982 2.935809 20 O 4.551545 5.169489 4.809626 4.291776 3.451129 21 O 5.157989 4.496487 3.344726 3.487894 4.378307 22 H 2.662021 3.305868 3.640541 4.044690 3.494298 23 H 3.246363 2.619154 2.426072 3.522288 4.056787 6 7 8 9 10 6 C 0.000000 7 H 2.173063 0.000000 8 H 3.395140 2.511020 0.000000 9 H 3.800649 4.310648 2.514853 0.000000 10 H 3.291471 4.933083 4.310991 2.486755 0.000000 11 H 3.257949 4.495581 3.807079 2.584810 1.800697 12 H 2.120595 3.816214 4.495703 4.212559 2.901230 13 H 2.150770 4.310438 4.933498 4.168715 2.291952 14 H 1.102070 2.518782 4.312928 4.881347 4.163853 15 C 2.170072 3.279989 3.780462 3.661186 3.376285 16 C 2.920174 3.754258 3.247363 2.553041 2.892312 17 C 3.786948 5.085577 4.459360 2.911676 2.420228 18 O 3.739391 5.429486 5.393544 4.057734 2.719119 19 C 2.850706 4.521988 5.090876 4.423317 3.270038 20 O 3.393636 5.164384 6.120436 5.560786 4.101234 21 O 4.859750 6.098395 5.069036 3.055353 2.726071 22 H 2.414626 2.923970 3.931018 4.422303 4.401387 23 H 3.613180 3.849673 2.863504 2.519558 3.680095 11 12 13 14 15 11 H 0.000000 12 H 2.262904 0.000000 13 H 2.904430 1.799289 0.000000 14 H 4.213928 2.594162 2.481204 0.000000 15 C 4.261955 3.877235 2.865870 2.560499 0.000000 16 C 3.883568 4.281830 3.412344 3.665905 1.411086 17 C 3.962101 4.596654 3.370160 4.484125 2.332826 18 O 4.365257 4.409557 2.792199 4.150169 2.363528 19 C 4.537509 3.962841 2.397130 2.990632 1.489409 20 O 5.293543 4.282298 2.649415 3.154838 2.505571 21 O 4.304596 5.378695 4.239231 5.629181 3.541367 22 H 5.070809 4.422572 3.621440 2.483998 1.092563 23 H 4.442334 5.076258 4.430485 4.387718 2.234239 16 17 18 19 20 16 C 0.000000 17 C 1.488136 0.000000 18 O 2.361496 1.411891 0.000000 19 C 2.329583 2.280591 1.409899 0.000000 20 O 3.539760 3.408233 2.233348 1.221666 0.000000 21 O 2.502410 1.220637 2.237747 3.408765 4.440369 22 H 2.236084 3.346011 3.341695 2.247849 2.933445 23 H 1.092589 2.248528 3.344741 3.347063 4.536260 21 22 23 21 O 0.000000 22 H 4.532148 0.000000 23 H 2.929909 2.694584 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 2.325890 0.634468 -0.685108 2 6 0 2.287564 -0.760635 -0.635631 3 6 0 1.330257 -1.361981 0.182398 4 6 0 0.939385 -0.713147 1.460504 5 6 0 0.986414 0.807968 1.411487 6 6 0 1.410168 1.344740 0.089985 7 1 0 2.949910 1.147900 -1.430757 8 1 0 2.879323 -1.360550 -1.341784 9 1 0 1.141661 -2.446321 0.116337 10 1 0 -0.084323 -1.056098 1.774104 11 1 0 1.651854 -1.081204 2.251144 12 1 0 1.719222 1.179623 2.181430 13 1 0 -0.013216 1.233503 1.698530 14 1 0 1.279864 2.430285 -0.048477 15 6 0 -0.282598 0.697988 -1.103946 16 6 0 -0.292860 -0.712994 -1.090205 17 6 0 -1.434130 -1.134469 -0.233228 18 8 0 -2.080322 0.015451 0.270315 19 6 0 -1.413816 1.146002 -0.244894 20 8 0 -1.865699 2.231001 0.088342 21 8 0 -1.904450 -2.209171 0.104067 22 1 0 0.073060 1.330692 -1.920578 23 1 0 0.068772 -1.363714 -1.889915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208355 0.8818049 0.6753657 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6498083295 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.503320105237E-01 A.U. after 19 cycles Convg = 0.4463D-08 -V/T = 0.9997 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 0.001002171 -0.000211671 0.000347099 2 6 0.000056140 0.000633189 -0.000273751 3 6 0.002656982 -0.001534055 -0.001928518 4 6 -0.002397248 0.001104202 0.001374669 5 6 -0.000603492 -0.000704897 0.001389465 6 6 -0.000741177 -0.000161512 -0.001270663 7 1 -0.000058529 -0.000011292 0.000032924 8 1 0.000057420 0.000152156 0.000083439 9 1 0.000129846 -0.000031487 0.000056221 10 1 -0.000099043 0.000084345 0.000019350 11 1 -0.000336906 0.000283328 0.000244180 12 1 0.000244640 0.000107226 -0.000072055 13 1 -0.000448224 0.000043146 0.000302772 14 1 0.000373258 0.000241124 -0.000186231 15 6 -0.000830741 0.000038098 0.000499923 16 6 -0.000371520 -0.000042342 0.000489554 17 6 -0.001197625 0.000798726 -0.000786447 18 8 0.002293795 -0.000777872 0.000538591 19 6 -0.001151299 0.000889422 -0.000818099 20 8 0.001736664 -0.001298573 0.000555607 21 8 -0.000308816 0.000802556 -0.000246153 22 1 0.000075430 -0.000190056 -0.000082686 23 1 -0.000081727 -0.000213762 -0.000269191 ------------------------------------------------------------------- Cartesian Forces: Max 0.002656982 RMS 0.000838303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003037490 RMS 0.000350153 Search for a saddle point. Step number 64 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 Eigenvalues --- -0.08050 0.00092 0.00183 0.00457 0.00529 Eigenvalues --- 0.00673 0.00891 0.01003 0.01082 0.01189 Eigenvalues --- 0.01354 0.01579 0.01749 0.01846 0.02329 Eigenvalues --- 0.02413 0.02502 0.02690 0.02904 0.03099 Eigenvalues --- 0.03216 0.03324 0.03469 0.03570 0.03754 Eigenvalues --- 0.03999 0.04246 0.05199 0.05447 0.05777 Eigenvalues --- 0.06093 0.06751 0.07839 0.09178 0.09484 Eigenvalues --- 0.10086 0.11360 0.12980 0.13655 0.17903 Eigenvalues --- 0.21495 0.22647 0.23790 0.25877 0.27631 Eigenvalues --- 0.28703 0.29743 0.30370 0.31739 0.32323 Eigenvalues --- 0.34111 0.34661 0.35188 0.35638 0.35924 Eigenvalues --- 0.37168 0.42484 0.57977 0.64071 0.67658 Eigenvalues --- 0.77669 0.93779 1.216581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 D101 D109 1 0.46551 0.41690 0.19265 0.17167 0.16907 D98 D103 D115 D110 D95 1 0.16848 -0.16566 -0.16254 0.16078 0.14822 RFO step: Lambda0=1.293628214D-05 Lambda=-1.81987170D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01738708 RMS(Int)= 0.00029610 Iteration 2 RMS(Cart)= 0.00022186 RMS(Int)= 0.00015520 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63901 -0.00033 0.00000 0.00048 0.00043 2.63944 R2 2.63466 0.00081 0.00000 0.00015 0.00013 2.63479 R3 2.07784 -0.00006 0.00000 -0.00014 -0.00014 2.07770 R4 2.63698 0.00049 0.00000 -0.00197 -0.00200 2.63498 R5 2.07761 0.00000 0.00000 0.00016 0.00016 2.07777 R6 2.80758 0.00304 0.00000 0.00869 0.00888 2.81645 R7 2.08361 0.00007 0.00000 -0.00065 -0.00065 2.08296 R8 4.08601 0.00006 0.00000 0.01419 0.01405 4.10006 R9 4.58461 -0.00014 0.00000 -0.00337 -0.00315 4.58146 R10 2.87736 -0.00057 0.00000 -0.00119 -0.00114 2.87622 R11 2.12452 0.00002 0.00000 -0.00048 -0.00048 2.12405 R12 2.12809 0.00022 0.00000 0.00005 0.00005 2.12814 R13 2.81186 0.00111 0.00000 0.00366 0.00371 2.81557 R14 2.12789 0.00002 0.00000 0.00016 0.00016 2.12805 R15 2.12351 -0.00009 0.00000 0.00089 0.00104 2.12456 R16 2.08261 0.00017 0.00000 0.00037 0.00037 2.08298 R17 4.10084 -0.00011 0.00000 0.00387 0.00359 4.10444 R18 4.56298 -0.00004 0.00000 0.01437 0.01449 4.57747 R19 5.41571 0.00031 0.00000 0.04100 0.04056 5.45627 R20 5.27649 -0.00002 0.00000 -0.04929 -0.04952 5.22697 R21 4.52992 0.00037 0.00000 0.03217 0.03216 4.56208 R22 5.00667 -0.00042 0.00000 0.06434 0.06447 5.07114 R23 2.66657 -0.00026 0.00000 -0.00198 -0.00193 2.66464 R24 2.81458 -0.00076 0.00000 -0.00291 -0.00287 2.81170 R25 2.06465 0.00004 0.00000 -0.00025 -0.00018 2.06447 R26 2.81217 -0.00035 0.00000 0.00006 0.00010 2.81227 R27 2.06469 0.00021 0.00000 -0.00012 -0.00005 2.06464 R28 2.66809 -0.00197 0.00000 -0.00481 -0.00483 2.66326 R29 2.30667 -0.00076 0.00000 -0.00025 -0.00025 2.30642 R30 2.66432 -0.00040 0.00000 -0.00101 -0.00055 2.66377 R31 2.30861 -0.00179 0.00000 -0.00250 -0.00225 2.30636 A1 2.06146 0.00009 0.00000 0.00028 0.00025 2.06171 A2 2.10143 -0.00005 0.00000 -0.00013 -0.00013 2.10130 A3 2.10816 -0.00006 0.00000 -0.00043 -0.00042 2.10775 A4 2.06020 0.00004 0.00000 0.00155 0.00151 2.06171 A5 2.10318 -0.00014 0.00000 -0.00222 -0.00221 2.10097 A6 2.10671 0.00010 0.00000 0.00115 0.00117 2.10789 A7 2.09047 -0.00009 0.00000 -0.00176 -0.00167 2.08880 A8 2.10136 0.00009 0.00000 0.00152 0.00149 2.10285 A9 1.61142 0.00011 0.00000 0.00691 0.00683 1.61824 A10 1.42658 0.00019 0.00000 0.01925 0.01933 1.44591 A11 2.02198 -0.00003 0.00000 -0.00003 -0.00008 2.02189 A12 1.74950 -0.00018 0.00000 -0.00706 -0.00708 1.74241 A13 2.21223 -0.00012 0.00000 -0.00880 -0.00910 2.20312 A14 1.70269 0.00012 0.00000 0.00069 0.00074 1.70343 A15 1.42951 0.00002 0.00000 -0.01008 -0.00999 1.41952 A16 1.98282 -0.00043 0.00000 -0.00113 -0.00125 1.98157 A17 1.92443 0.00014 0.00000 -0.00025 -0.00026 1.92417 A18 1.87004 0.00047 0.00000 0.00302 0.00309 1.87313 A19 1.91968 0.00007 0.00000 0.00026 0.00024 1.91992 A20 1.90664 -0.00011 0.00000 -0.00184 -0.00175 1.90489 A21 1.85516 -0.00013 0.00000 0.00005 0.00003 1.85519 A22 1.97988 0.00023 0.00000 0.00118 0.00114 1.98102 A23 1.90479 -0.00012 0.00000 0.00033 0.00042 1.90521 A24 1.92049 -0.00004 0.00000 0.00050 0.00037 1.92086 A25 1.87850 0.00000 0.00000 -0.00554 -0.00557 1.87293 A26 1.92154 -0.00028 0.00000 0.00184 0.00183 1.92337 A27 1.85384 0.00022 0.00000 0.00158 0.00170 1.85553 A28 2.09095 0.00006 0.00000 -0.00181 -0.00171 2.08924 A29 2.10554 -0.00020 0.00000 -0.00315 -0.00320 2.10234 A30 1.62547 0.00001 0.00000 -0.00595 -0.00600 1.61946 A31 1.46845 -0.00005 0.00000 -0.01771 -0.01763 1.45082 A32 2.01888 0.00011 0.00000 0.00387 0.00384 2.02272 A33 1.73044 0.00003 0.00000 0.00941 0.00937 1.73981 A34 2.18916 0.00005 0.00000 0.01121 0.01089 2.20006 A35 1.70340 0.00004 0.00000 -0.00059 -0.00061 1.70279 A36 1.40569 0.00000 0.00000 0.00950 0.00950 1.41519 A37 1.33159 0.00020 0.00000 -0.00579 -0.00577 1.32582 A38 1.94197 -0.00020 0.00000 0.01033 0.01022 1.95220 A39 1.87428 0.00000 0.00000 -0.00887 -0.00913 1.86515 A40 2.22601 -0.00025 0.00000 -0.02621 -0.02641 2.19959 A41 0.86152 -0.00033 0.00000 -0.00113 -0.00118 0.86033 A42 0.94013 -0.00052 0.00000 -0.01111 -0.01095 0.92918 A43 0.84430 -0.00024 0.00000 0.00008 0.00004 0.84434 A44 0.84059 0.00008 0.00000 -0.00519 -0.00508 0.83551 A45 1.87373 0.00014 0.00000 0.00194 0.00170 1.87544 A46 1.75735 0.00006 0.00000 -0.01687 -0.01703 1.74032 A47 1.74976 0.00011 0.00000 -0.02109 -0.02114 1.72862 A48 2.20446 0.00012 0.00000 0.01868 0.01852 2.22298 A49 1.86464 0.00009 0.00000 0.00265 0.00266 1.86730 A50 2.20025 -0.00018 0.00000 -0.00157 -0.00143 2.19882 A51 2.09920 -0.00003 0.00000 0.00265 0.00256 2.10176 A52 1.87591 0.00008 0.00000 -0.00062 -0.00094 1.87496 A53 1.72314 0.00034 0.00000 0.01400 0.01400 1.73713 A54 1.86961 -0.00036 0.00000 -0.00257 -0.00249 1.86712 A55 2.19691 0.00012 0.00000 0.00168 0.00178 2.19869 A56 2.10210 0.00014 0.00000 -0.00051 -0.00064 2.10146 A57 1.90256 0.00020 0.00000 0.00081 0.00080 1.90336 A58 2.35179 0.00043 0.00000 0.00185 0.00185 2.35365 A59 2.02883 -0.00063 0.00000 -0.00266 -0.00266 2.02617 A60 1.77102 0.00038 0.00000 -0.00769 -0.00801 1.76302 A61 1.88220 0.00039 0.00000 0.00130 0.00129 1.88349 A62 1.90563 -0.00032 0.00000 -0.00216 -0.00225 1.90337 A63 2.35380 -0.00009 0.00000 -0.00043 -0.00070 2.35310 A64 2.02375 0.00041 0.00000 0.00260 0.00296 2.02671 D1 0.00514 -0.00001 0.00000 -0.00397 -0.00400 0.00114 D2 2.97483 -0.00002 0.00000 -0.00071 -0.00082 2.97401 D3 -2.97104 0.00010 0.00000 -0.00205 -0.00198 -2.97302 D4 -0.00135 0.00009 0.00000 0.00121 0.00120 -0.00015 D5 0.59495 0.00021 0.00000 0.00408 0.00413 0.59907 D6 -2.95055 0.00014 0.00000 0.00187 0.00199 -2.94856 D7 -1.19235 0.00015 0.00000 -0.00301 -0.00290 -1.19526 D8 -1.63539 0.00016 0.00000 0.00269 0.00290 -1.63248 D9 -2.71273 0.00010 0.00000 0.00219 0.00213 -2.71060 D10 0.02496 0.00003 0.00000 -0.00003 -0.00001 0.02495 D11 1.78316 0.00005 0.00000 -0.00490 -0.00490 1.77825 D12 1.34012 0.00005 0.00000 0.00079 0.00090 1.34103 D13 -0.60058 -0.00004 0.00000 0.00103 0.00100 -0.59958 D14 2.94862 0.00002 0.00000 0.00181 0.00175 2.95037 D15 1.20045 -0.00020 0.00000 -0.00339 -0.00347 1.19697 D16 1.63069 -0.00010 0.00000 0.00196 0.00172 1.63241 D17 2.71328 -0.00001 0.00000 -0.00189 -0.00184 2.71143 D18 -0.02070 0.00006 0.00000 -0.00111 -0.00110 -0.02180 D19 -1.76888 -0.00017 0.00000 -0.00631 -0.00632 -1.77520 D20 -1.33864 -0.00007 0.00000 -0.00096 -0.00112 -1.33976 D21 0.57038 0.00007 0.00000 0.00193 0.00199 0.57237 D22 2.73436 -0.00004 0.00000 0.00124 0.00120 2.73556 D23 -1.53703 0.00014 0.00000 0.00285 0.00282 -1.53421 D24 -2.96094 0.00003 0.00000 0.00156 0.00166 -2.95928 D25 -0.79696 -0.00008 0.00000 0.00088 0.00087 -0.79609 D26 1.21484 0.00011 0.00000 0.00248 0.00249 1.21733 D27 -1.15188 0.00007 0.00000 -0.00148 -0.00135 -1.15323 D28 1.01210 -0.00004 0.00000 -0.00217 -0.00214 1.00996 D29 3.02390 0.00015 0.00000 -0.00056 -0.00052 3.02338 D30 -1.22284 -0.00003 0.00000 -0.01793 -0.01778 -1.24062 D31 0.94114 -0.00015 0.00000 -0.01862 -0.01857 0.92257 D32 2.95294 0.00004 0.00000 -0.01701 -0.01695 2.93599 D33 -1.07450 0.00020 0.00000 0.03330 0.03333 -1.04117 D34 -3.01422 0.00043 0.00000 0.03071 0.03072 -2.98350 D35 1.03426 0.00010 0.00000 0.03201 0.03209 1.06635 D36 -0.90546 0.00033 0.00000 0.02943 0.02949 -0.87598 D37 3.09540 0.00006 0.00000 0.03043 0.03047 3.12587 D38 1.15568 0.00030 0.00000 0.02784 0.02786 1.18354 D39 0.00378 -0.00001 0.00000 -0.00218 -0.00223 0.00155 D40 -2.09044 -0.00008 0.00000 0.00385 0.00380 -2.08664 D41 2.16502 -0.00025 0.00000 0.00147 0.00130 2.16631 D42 -2.16278 0.00006 0.00000 -0.00122 -0.00117 -2.16394 D43 2.02619 -0.00001 0.00000 0.00482 0.00486 2.03105 D44 -0.00154 -0.00018 0.00000 0.00243 0.00236 0.00082 D45 2.09047 0.00023 0.00000 -0.00037 -0.00033 2.09014 D46 -0.00375 0.00017 0.00000 0.00567 0.00570 0.00195 D47 -2.03148 0.00000 0.00000 0.00329 0.00319 -2.02828 D48 -0.57422 -0.00007 0.00000 -0.00034 -0.00033 -0.57455 D49 2.95197 0.00007 0.00000 0.00326 0.00322 2.95519 D50 1.15322 -0.00002 0.00000 -0.00213 -0.00219 1.15103 D51 1.26271 -0.00004 0.00000 -0.01896 -0.01908 1.24363 D52 1.53488 -0.00007 0.00000 -0.00304 -0.00294 1.53194 D53 -1.22211 0.00006 0.00000 0.00057 0.00061 -1.22151 D54 -3.02086 -0.00003 0.00000 -0.00482 -0.00480 -3.02566 D55 -2.91137 -0.00005 0.00000 -0.02165 -0.02169 -2.93306 D56 -2.73489 0.00004 0.00000 -0.00327 -0.00307 -2.73795 D57 0.79131 0.00018 0.00000 0.00033 0.00048 0.79179 D58 -1.00744 0.00008 0.00000 -0.00506 -0.00492 -1.01237 D59 -0.89796 0.00007 0.00000 -0.02189 -0.02181 -0.91977 D60 -1.48642 -0.00023 0.00000 -0.00621 -0.00613 -1.49255 D61 -0.86712 -0.00030 0.00000 -0.02369 -0.02406 -0.89118 D62 -1.42438 -0.00022 0.00000 -0.02710 -0.02692 -1.45130 D63 -1.79460 0.00011 0.00000 -0.03304 -0.03231 -1.82691 D64 0.70835 -0.00016 0.00000 -0.00303 -0.00309 0.70526 D65 1.32765 -0.00024 0.00000 -0.02051 -0.02101 1.30663 D66 0.77039 -0.00016 0.00000 -0.02393 -0.02388 0.74652 D67 0.40017 0.00017 0.00000 -0.02986 -0.02927 0.37091 D68 2.73729 -0.00018 0.00000 -0.00776 -0.00780 2.72949 D69 -2.92660 -0.00026 0.00000 -0.02524 -0.02572 -2.95232 D70 2.79933 -0.00018 0.00000 -0.02865 -0.02858 2.77075 D71 2.42911 0.00015 0.00000 -0.03459 -0.03397 2.39514 D72 2.54055 0.00001 0.00000 -0.00166 -0.00160 2.53895 D73 0.99926 -0.00004 0.00000 0.03105 0.03117 1.03044 D74 2.94671 0.00013 0.00000 0.02766 0.02768 2.97439 D75 0.43110 -0.00005 0.00000 0.00001 0.00001 0.43111 D76 -1.11019 -0.00011 0.00000 0.03272 0.03278 -1.07741 D77 0.83726 0.00006 0.00000 0.02932 0.02928 0.86654 D78 -1.62241 -0.00019 0.00000 -0.00608 -0.00606 -1.62848 D79 3.11949 -0.00024 0.00000 0.02663 0.02671 -3.13699 D80 -1.21625 -0.00007 0.00000 0.02323 0.02321 -1.19304 D81 -0.59716 -0.00018 0.00000 -0.00054 -0.00049 -0.59765 D82 1.22112 -0.00009 0.00000 0.02078 0.02084 1.24196 D83 -1.41573 -0.00014 0.00000 0.03122 0.03146 -1.38426 D84 -2.94520 0.00007 0.00000 -0.02856 -0.02880 -2.97399 D85 -1.12692 0.00016 0.00000 -0.00724 -0.00746 -1.13438 D86 2.51942 0.00012 0.00000 0.00320 0.00316 2.52258 D87 2.24205 -0.00003 0.00000 -0.03565 -0.03576 2.20629 D88 -2.22286 0.00006 0.00000 -0.01433 -0.01443 -2.23729 D89 1.42348 0.00001 0.00000 -0.00389 -0.00381 1.41968 D90 0.27565 -0.00005 0.00000 0.04092 0.04108 0.31673 D91 1.11344 0.00019 0.00000 0.01319 0.01297 1.12641 D92 2.40369 -0.00021 0.00000 -0.00255 -0.00247 2.40121 D93 0.04303 -0.00016 0.00000 -0.03682 -0.03687 0.00617 D94 1.88047 0.00011 0.00000 -0.02239 -0.02254 1.85793 D95 -1.76228 -0.00007 0.00000 -0.02559 -0.02567 -1.78796 D96 -0.81537 -0.00027 0.00000 -0.02591 -0.02580 -0.84117 D97 1.02207 0.00000 0.00000 -0.01148 -0.01147 1.01060 D98 -2.62069 -0.00018 0.00000 -0.01468 -0.01460 -2.63529 D99 -1.82995 -0.00033 0.00000 -0.01973 -0.01950 -1.84945 D100 0.00749 -0.00006 0.00000 -0.00530 -0.00517 0.00231 D101 2.64792 -0.00024 0.00000 -0.00850 -0.00831 2.63961 D102 1.82317 -0.00010 0.00000 -0.02811 -0.02804 1.79513 D103 -2.62257 0.00017 0.00000 -0.01369 -0.01372 -2.63629 D104 0.01785 -0.00001 0.00000 -0.01688 -0.01685 0.00101 D105 -1.95253 -0.00010 0.00000 0.00915 0.00932 -1.94322 D106 1.19277 0.00006 0.00000 0.00714 0.00717 1.19993 D107 0.00191 0.00011 0.00000 0.00535 0.00520 0.00712 D108 -3.13597 0.00027 0.00000 0.00333 0.00305 -3.13292 D109 2.66755 -0.00016 0.00000 0.01166 0.01176 2.67931 D110 -0.47033 0.00000 0.00000 0.00964 0.00961 -0.46072 D111 1.93020 0.00010 0.00000 0.00767 0.00727 1.93747 D112 -1.21505 0.00007 0.00000 0.00831 0.00807 -1.20698 D113 -0.01455 -0.00002 0.00000 0.00360 0.00353 -0.01103 D114 3.12338 -0.00005 0.00000 0.00424 0.00433 3.12771 D115 -2.68763 0.00016 0.00000 0.00579 0.00557 -2.68206 D116 0.45030 0.00012 0.00000 0.00643 0.00637 0.45668 D117 -1.04939 -0.00018 0.00000 -0.02780 -0.02778 -1.07717 D118 0.01569 0.00009 0.00000 -0.00020 -0.00023 0.01547 D119 2.09510 -0.00016 0.00000 -0.02832 -0.02842 2.06668 D120 -3.12300 0.00012 0.00000 -0.00072 -0.00087 -3.12387 D121 -0.01103 -0.00012 0.00000 -0.00310 -0.00299 -0.01402 D122 3.12764 -0.00025 0.00000 -0.00152 -0.00130 3.12634 Item Value Threshold Converged? Maximum Force 0.003037 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.089487 0.001800 NO RMS Displacement 0.017414 0.001200 NO Predicted change in Energy=-8.875490D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.038623 0.711961 -0.975973 2 6 0 1.415341 -0.503179 -0.399450 3 6 0 0.409550 -1.352385 0.060452 4 6 0 -0.832442 -0.774891 0.648035 5 6 0 -1.242177 0.550192 0.021263 6 6 0 -0.321608 1.007123 -1.057473 7 1 0 1.781634 1.337005 -1.491816 8 1 0 2.458534 -0.845855 -0.456359 9 1 0 0.643723 -2.388465 0.354851 10 1 0 -1.677195 -1.512667 0.574201 11 1 0 -0.642949 -0.620487 1.747353 12 1 0 -1.249624 1.348231 0.815751 13 1 0 -2.294439 0.483152 -0.368898 14 1 0 -0.673094 1.859830 -1.661079 15 6 0 -0.679896 -0.550860 -2.527776 16 6 0 -0.293239 -1.776642 -1.947910 17 6 0 -1.542707 -2.515881 -1.620713 18 8 0 -2.652562 -1.729506 -1.989576 19 6 0 -2.167426 -0.532931 -2.555119 20 8 0 -3.011266 0.257901 -2.945089 21 8 0 -1.795475 -3.603718 -1.128416 22 1 0 -0.106209 0.022119 -3.259943 23 1 0 0.632986 -2.319139 -2.151606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396732 0.000000 3 C 2.394041 1.394373 0.000000 4 C 2.889466 2.494711 1.490402 0.000000 5 C 2.494533 2.889462 2.519828 1.522028 0.000000 6 C 1.394271 2.393950 2.711388 2.518984 1.489934 7 H 1.099473 2.171108 3.394844 3.984026 3.471587 8 H 2.170930 1.099508 2.173017 3.472067 3.984010 9 H 3.397011 2.172250 1.102257 2.206500 3.507650 10 H 3.837665 3.395710 2.155025 1.123999 2.179534 11 H 3.466930 2.976421 2.118741 1.126165 2.170012 12 H 2.975095 3.465036 3.258322 2.170211 1.126114 13 H 3.395614 3.838783 3.296224 2.180427 1.124267 14 H 2.171853 3.396628 3.801856 3.507015 2.206645 15 C 2.637444 2.986982 2.920318 3.187356 2.833033 16 C 2.985240 2.634138 2.169660 2.834286 3.192535 17 C 4.183051 3.780543 2.826897 2.946650 3.491018 18 O 4.540154 4.536543 3.704236 3.343819 3.351072 19 C 3.784469 4.181389 3.762116 3.478638 2.943975 20 O 4.526056 5.162787 4.829935 4.327178 3.466173 21 O 5.165310 4.522618 3.368092 3.476417 4.345442 22 H 2.646326 3.282297 3.630467 4.054002 3.512207 23 H 3.276312 2.641939 2.424404 3.517126 4.058405 6 7 8 9 10 6 C 0.000000 7 H 2.172811 0.000000 8 H 3.394710 2.509032 0.000000 9 H 3.802176 4.310934 2.516198 0.000000 10 H 3.293830 4.934831 4.314041 2.490341 0.000000 11 H 3.258745 4.494730 3.811343 2.592360 1.800538 12 H 2.118144 3.809661 4.492518 4.214273 2.902740 13 H 2.154238 4.313280 4.936058 4.171666 2.292100 14 H 1.102267 2.515489 4.310357 4.883236 4.168745 15 C 2.171974 3.270532 3.771940 3.665829 3.397343 16 C 2.922846 3.769339 3.265478 2.560261 2.888955 17 C 3.770926 5.090441 4.489392 2.949503 2.417059 18 O 3.713664 5.414181 5.408780 4.098300 2.751602 19 C 2.832270 4.496927 5.089422 4.451235 3.315547 20 O 3.370265 5.123315 6.109891 5.590332 4.159334 21 O 4.841195 6.110525 5.114105 3.102678 2.699146 22 H 2.422294 2.901577 3.897611 4.409088 4.418623 23 H 3.629380 3.888716 2.894315 2.507439 3.662971 11 12 13 14 15 11 H 0.000000 12 H 2.260927 0.000000 13 H 2.902406 1.800942 0.000000 14 H 4.215482 2.593995 2.488721 0.000000 15 C 4.275856 3.887198 2.887332 2.561764 0.000000 16 C 3.887667 4.279874 3.406574 3.667490 1.410067 17 C 3.968117 4.577513 3.335618 4.461469 2.329918 18 O 4.385557 4.394379 2.765991 4.112121 2.360144 19 C 4.565409 3.967858 2.414150 2.959331 1.487889 20 O 5.329118 4.293730 2.683531 3.111576 2.502705 21 O 4.300933 5.347853 4.186686 5.603019 3.538738 22 H 5.076815 4.435905 3.655003 2.500981 1.092470 23 H 4.440192 5.079275 4.427268 4.405706 2.234272 16 17 18 19 20 16 C 0.000000 17 C 1.488188 0.000000 18 O 2.360162 1.409335 0.000000 19 C 2.329827 2.279359 1.409606 0.000000 20 O 3.538559 3.406539 2.234158 1.220475 0.000000 21 O 2.503296 1.220506 2.233576 3.406400 4.437403 22 H 2.234268 3.345452 3.341548 2.247993 2.931567 23 H 1.092560 2.248153 3.341967 3.345992 4.533357 21 22 23 21 O 0.000000 22 H 4.532518 0.000000 23 H 2.931634 2.693754 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 2.311203 0.684434 -0.667581 2 6 0 2.302939 -0.712248 -0.659029 3 6 0 1.362586 -1.359158 0.141921 4 6 0 0.960250 -0.753927 1.443120 5 6 0 0.970956 0.768040 1.434667 6 6 0 1.379603 1.352132 0.126329 7 1 0 2.923341 1.232661 -1.398042 8 1 0 2.908530 -1.276281 -1.382937 9 1 0 1.198415 -2.444870 0.045754 10 1 0 -0.053726 -1.129601 1.749870 11 1 0 1.683538 -1.123986 2.222966 12 1 0 1.700841 1.136831 2.208872 13 1 0 -0.037249 1.162408 1.737935 14 1 0 1.227340 2.438187 0.015455 15 6 0 -0.290274 0.702572 -1.101293 16 6 0 -0.294373 -0.707485 -1.097931 17 6 0 -1.429936 -1.136697 -0.237131 18 8 0 -2.078420 0.006037 0.272625 19 6 0 -1.421030 1.142643 -0.240165 20 8 0 -1.875796 2.224011 0.096569 21 8 0 -1.895127 -2.213348 0.100590 22 1 0 0.069561 1.341475 -1.911116 23 1 0 0.062607 -1.352262 -1.904476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201941 0.8806948 0.6752978 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5495190701 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504175363409E-01 A.U. after 14 cycles Convg = 0.9456D-08 -V/T = 0.9997 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 -0.000121253 0.000085459 0.000000102 2 6 -0.000001684 -0.000107693 0.000015554 3 6 -0.000294821 0.000267720 0.000262017 4 6 0.000265083 -0.000151878 -0.000146783 5 6 0.000077449 0.000053273 -0.000278633 6 6 -0.000043036 -0.000054801 0.000112699 7 1 0.000009754 -0.000014355 -0.000031714 8 1 -0.000006391 -0.000021101 0.000012698 9 1 -0.000035419 0.000007811 -0.000041364 10 1 0.000037261 -0.000037993 -0.000004508 11 1 0.000029697 -0.000037091 -0.000029802 12 1 -0.000035751 0.000007187 0.000003920 13 1 0.000123799 0.000002092 0.000157649 14 1 -0.000051178 -0.000037733 0.000044842 15 6 0.000318605 -0.000044268 0.000013786 16 6 -0.000016500 0.000011119 -0.000104609 17 6 0.000089902 -0.000119448 0.000112273 18 8 -0.000246817 0.000139156 -0.000031100 19 6 -0.000003827 0.000096056 0.000007249 20 8 -0.000188097 0.000021220 -0.000102467 21 8 0.000027567 -0.000101141 0.000045752 22 1 0.000036709 0.000041979 -0.000044027 23 1 0.000028948 -0.000005571 0.000026466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318605 RMS 0.000110670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000392139 RMS 0.000046628 Search for a saddle point. Step number 65 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 31 32 33 34 35 37 38 39 42 43 44 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 Eigenvalues --- -0.08185 0.00047 0.00208 0.00452 0.00577 Eigenvalues --- 0.00677 0.00891 0.00997 0.01082 0.01203 Eigenvalues --- 0.01354 0.01575 0.01750 0.01851 0.02325 Eigenvalues --- 0.02405 0.02509 0.02696 0.02902 0.03108 Eigenvalues --- 0.03228 0.03326 0.03472 0.03576 0.03759 Eigenvalues --- 0.04017 0.04244 0.05219 0.05451 0.05788 Eigenvalues --- 0.06112 0.06760 0.07855 0.09226 0.09524 Eigenvalues --- 0.10100 0.11378 0.13016 0.13699 0.17934 Eigenvalues --- 0.21524 0.22944 0.23896 0.25932 0.27623 Eigenvalues --- 0.28785 0.29791 0.30432 0.31828 0.32324 Eigenvalues --- 0.34120 0.34663 0.35196 0.35649 0.35932 Eigenvalues --- 0.37184 0.42478 0.58000 0.64112 0.67723 Eigenvalues --- 0.77708 0.94033 1.216731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 D103 D109 1 0.46162 0.42265 0.19403 -0.17083 0.17039 D101 D98 D115 D110 D102 1 0.17013 0.16292 -0.15858 0.15453 -0.14618 RFO step: Lambda0=1.485958380D-07 Lambda=-9.42669766D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00826421 RMS(Int)= 0.00006481 Iteration 2 RMS(Cart)= 0.00004663 RMS(Int)= 0.00003399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63944 0.00005 0.00000 -0.00005 -0.00005 2.63939 R2 2.63479 -0.00009 0.00000 0.00029 0.00029 2.63508 R3 2.07770 0.00001 0.00000 0.00006 0.00006 2.07776 R4 2.63498 -0.00008 0.00000 0.00015 0.00015 2.63513 R5 2.07777 0.00000 0.00000 -0.00008 -0.00008 2.07768 R6 2.81645 -0.00039 0.00000 -0.00306 -0.00303 2.81342 R7 2.08296 -0.00003 0.00000 -0.00003 -0.00003 2.08294 R8 4.10006 -0.00001 0.00000 -0.00066 -0.00069 4.09937 R9 4.58146 0.00003 0.00000 -0.00452 -0.00447 4.57699 R10 2.87622 0.00008 0.00000 0.00034 0.00035 2.87657 R11 2.12405 0.00000 0.00000 0.00002 0.00002 2.12407 R12 2.12814 -0.00003 0.00000 0.00000 0.00000 2.12815 R13 2.81557 -0.00016 0.00000 -0.00096 -0.00096 2.81461 R14 2.12805 0.00001 0.00000 0.00011 0.00011 2.12815 R15 2.12456 -0.00009 0.00000 -0.00078 -0.00075 2.12380 R16 2.08298 -0.00004 0.00000 -0.00014 -0.00014 2.08284 R17 4.10444 -0.00003 0.00000 -0.00349 -0.00353 4.10091 R18 4.57747 0.00003 0.00000 0.00688 0.00689 4.58436 R19 5.45627 -0.00002 0.00000 0.00067 0.00057 5.45684 R20 5.22697 -0.00003 0.00000 -0.04533 -0.04540 5.18157 R21 4.56208 -0.00003 0.00000 -0.00312 -0.00311 4.55897 R22 5.07114 0.00010 0.00000 0.02341 0.02341 5.09454 R23 2.66464 0.00001 0.00000 0.00037 0.00039 2.66503 R24 2.81170 0.00019 0.00000 0.00076 0.00078 2.81249 R25 2.06447 0.00004 0.00000 0.00022 0.00024 2.06471 R26 2.81227 0.00009 0.00000 0.00030 0.00030 2.81257 R27 2.06464 0.00000 0.00000 0.00011 0.00012 2.06476 R28 2.66326 0.00023 0.00000 0.00135 0.00133 2.66459 R29 2.30642 0.00010 0.00000 0.00012 0.00012 2.30655 R30 2.66377 0.00008 0.00000 0.00032 0.00043 2.66420 R31 2.30636 0.00011 0.00000 0.00049 0.00058 2.30694 A1 2.06171 -0.00001 0.00000 -0.00043 -0.00044 2.06126 A2 2.10130 0.00000 0.00000 0.00002 0.00003 2.10133 A3 2.10775 0.00001 0.00000 0.00021 0.00021 2.10796 A4 2.06171 -0.00002 0.00000 -0.00068 -0.00069 2.06102 A5 2.10097 0.00004 0.00000 0.00095 0.00095 2.10191 A6 2.10789 -0.00002 0.00000 -0.00029 -0.00028 2.10760 A7 2.08880 0.00003 0.00000 0.00044 0.00045 2.08925 A8 2.10285 -0.00001 0.00000 -0.00009 -0.00009 2.10276 A9 1.61824 -0.00001 0.00000 0.00189 0.00188 1.62012 A10 1.44591 -0.00002 0.00000 0.00663 0.00665 1.45256 A11 2.02189 -0.00001 0.00000 -0.00003 -0.00003 2.02186 A12 1.74241 0.00002 0.00000 -0.00028 -0.00029 1.74212 A13 2.20312 0.00002 0.00000 -0.00088 -0.00095 2.20218 A14 1.70343 -0.00002 0.00000 -0.00247 -0.00247 1.70097 A15 1.41952 -0.00001 0.00000 -0.00702 -0.00700 1.41251 A16 1.98157 0.00005 0.00000 -0.00101 -0.00103 1.98054 A17 1.92417 -0.00003 0.00000 -0.00012 -0.00012 1.92405 A18 1.87313 -0.00006 0.00000 -0.00029 -0.00027 1.87287 A19 1.91992 0.00001 0.00000 0.00116 0.00117 1.92109 A20 1.90489 0.00002 0.00000 0.00035 0.00036 1.90525 A21 1.85519 0.00001 0.00000 -0.00008 -0.00008 1.85511 A22 1.98102 -0.00003 0.00000 0.00056 0.00055 1.98157 A23 1.90521 0.00002 0.00000 0.00018 0.00019 1.90540 A24 1.92086 0.00001 0.00000 -0.00115 -0.00115 1.91971 A25 1.87293 0.00000 0.00000 0.00082 0.00083 1.87375 A26 1.92337 0.00005 0.00000 0.00032 0.00030 1.92367 A27 1.85553 -0.00005 0.00000 -0.00077 -0.00074 1.85479 A28 2.08924 -0.00001 0.00000 0.00016 0.00017 2.08942 A29 2.10234 0.00002 0.00000 0.00160 0.00159 2.10394 A30 1.61946 -0.00001 0.00000 -0.00255 -0.00257 1.61690 A31 1.45082 -0.00001 0.00000 -0.00753 -0.00751 1.44331 A32 2.02272 -0.00002 0.00000 -0.00181 -0.00181 2.02091 A33 1.73981 0.00001 0.00000 0.00320 0.00319 1.74300 A34 2.20006 0.00002 0.00000 0.00369 0.00363 2.20368 A35 1.70279 0.00000 0.00000 -0.00033 -0.00032 1.70247 A36 1.41519 0.00000 0.00000 0.00513 0.00515 1.42034 A37 1.32582 -0.00003 0.00000 0.00128 0.00129 1.32711 A38 1.95220 0.00003 0.00000 0.01189 0.01191 1.96411 A39 1.86515 0.00001 0.00000 0.00213 0.00206 1.86721 A40 2.19959 0.00003 0.00000 -0.00581 -0.00591 2.19368 A41 0.86033 0.00005 0.00000 0.00358 0.00358 0.86392 A42 0.92918 0.00007 0.00000 -0.00150 -0.00149 0.92769 A43 0.84434 0.00001 0.00000 0.00223 0.00220 0.84654 A44 0.83551 -0.00003 0.00000 -0.00026 -0.00024 0.83527 A45 1.87544 -0.00001 0.00000 -0.00084 -0.00088 1.87456 A46 1.74032 -0.00004 0.00000 -0.00680 -0.00683 1.73349 A47 1.72862 -0.00003 0.00000 -0.01177 -0.01178 1.71684 A48 2.22298 0.00000 0.00000 0.01183 0.01181 2.23479 A49 1.86730 0.00000 0.00000 0.00016 0.00015 1.86745 A50 2.19882 0.00002 0.00000 -0.00031 -0.00028 2.19853 A51 2.10176 -0.00001 0.00000 0.00085 0.00084 2.10261 A52 1.87496 -0.00001 0.00000 0.00051 0.00045 1.87541 A53 1.73713 -0.00005 0.00000 0.00323 0.00322 1.74035 A54 1.86712 0.00005 0.00000 0.00009 0.00012 1.86724 A55 2.19869 -0.00001 0.00000 -0.00002 -0.00002 2.19867 A56 2.10146 -0.00002 0.00000 -0.00068 -0.00070 2.10076 A57 1.90336 -0.00003 0.00000 -0.00013 -0.00013 1.90323 A58 2.35365 -0.00004 0.00000 -0.00045 -0.00044 2.35320 A59 2.02617 0.00007 0.00000 0.00057 0.00058 2.02675 A60 1.76302 -0.00005 0.00000 -0.00571 -0.00579 1.75723 A61 1.88349 -0.00002 0.00000 -0.00002 -0.00001 1.88349 A62 1.90337 0.00000 0.00000 -0.00011 -0.00014 1.90323 A63 2.35310 0.00008 0.00000 0.00112 0.00106 2.35416 A64 2.02671 -0.00008 0.00000 -0.00101 -0.00092 2.02579 D1 0.00114 -0.00001 0.00000 -0.00351 -0.00352 -0.00238 D2 2.97401 0.00000 0.00000 -0.00369 -0.00371 2.97030 D3 -2.97302 -0.00001 0.00000 -0.00217 -0.00216 -2.97518 D4 -0.00015 0.00000 0.00000 -0.00235 -0.00235 -0.00250 D5 0.59907 -0.00001 0.00000 0.00113 0.00113 0.60021 D6 -2.94856 -0.00002 0.00000 0.00057 0.00059 -2.94797 D7 -1.19526 -0.00002 0.00000 -0.00111 -0.00109 -1.19634 D8 -1.63248 -0.00003 0.00000 0.00144 0.00148 -1.63100 D9 -2.71060 -0.00001 0.00000 -0.00023 -0.00025 -2.71085 D10 0.02495 -0.00002 0.00000 -0.00079 -0.00079 0.02416 D11 1.77825 -0.00002 0.00000 -0.00247 -0.00247 1.77579 D12 1.34103 -0.00003 0.00000 0.00008 0.00010 1.34113 D13 -0.59958 0.00000 0.00000 -0.00078 -0.00079 -0.60037 D14 2.95037 -0.00001 0.00000 -0.00167 -0.00168 2.94869 D15 1.19697 0.00003 0.00000 0.00009 0.00008 1.19705 D16 1.63241 0.00002 0.00000 0.00244 0.00240 1.63481 D17 2.71143 -0.00001 0.00000 -0.00073 -0.00072 2.71071 D18 -0.02180 -0.00002 0.00000 -0.00162 -0.00162 -0.02342 D19 -1.77520 0.00001 0.00000 0.00015 0.00014 -1.77505 D20 -1.33976 0.00001 0.00000 0.00249 0.00246 -1.33730 D21 0.57237 0.00000 0.00000 0.00657 0.00658 0.57895 D22 2.73556 0.00002 0.00000 0.00727 0.00726 2.74282 D23 -1.53421 -0.00001 0.00000 0.00696 0.00695 -1.52725 D24 -2.95928 0.00001 0.00000 0.00740 0.00742 -2.95187 D25 -0.79609 0.00003 0.00000 0.00810 0.00810 -0.78800 D26 1.21733 0.00000 0.00000 0.00779 0.00779 1.22511 D27 -1.15323 -0.00001 0.00000 0.00440 0.00442 -1.14881 D28 1.00996 0.00002 0.00000 0.00510 0.00510 1.01506 D29 3.02338 -0.00002 0.00000 0.00478 0.00479 3.02817 D30 -1.24062 -0.00001 0.00000 -0.00282 -0.00280 -1.24342 D31 0.92257 0.00001 0.00000 -0.00212 -0.00212 0.92045 D32 2.93599 -0.00002 0.00000 -0.00243 -0.00243 2.93356 D33 -1.04117 -0.00002 0.00000 0.01287 0.01288 -1.02829 D34 -2.98350 -0.00004 0.00000 0.01132 0.01132 -2.97218 D35 1.06635 0.00001 0.00000 0.01372 0.01373 1.08008 D36 -0.87598 -0.00001 0.00000 0.01217 0.01217 -0.86381 D37 3.12587 0.00000 0.00000 0.01296 0.01297 3.13884 D38 1.18354 -0.00003 0.00000 0.01141 0.01140 1.19495 D39 0.00155 0.00001 0.00000 -0.00763 -0.00764 -0.00609 D40 -2.08664 0.00001 0.00000 -0.00916 -0.00917 -2.09581 D41 2.16631 0.00005 0.00000 -0.00768 -0.00773 2.15858 D42 -2.16394 0.00001 0.00000 -0.00763 -0.00762 -2.17156 D43 2.03105 0.00001 0.00000 -0.00916 -0.00916 2.02189 D44 0.00082 0.00005 0.00000 -0.00769 -0.00771 -0.00690 D45 2.09014 -0.00002 0.00000 -0.00840 -0.00840 2.08174 D46 0.00195 -0.00002 0.00000 -0.00993 -0.00993 -0.00798 D47 -2.02828 0.00002 0.00000 -0.00846 -0.00849 -2.03677 D48 -0.57455 0.00000 0.00000 0.00450 0.00451 -0.57004 D49 2.95519 0.00000 0.00000 0.00429 0.00428 2.95947 D50 1.15103 0.00000 0.00000 0.00347 0.00345 1.15448 D51 1.24363 0.00000 0.00000 -0.00348 -0.00349 1.24013 D52 1.53194 0.00000 0.00000 0.00564 0.00566 1.53760 D53 -1.22151 0.00000 0.00000 0.00543 0.00543 -1.21608 D54 -3.02566 0.00000 0.00000 0.00460 0.00460 -3.02106 D55 -2.93306 0.00000 0.00000 -0.00235 -0.00235 -2.93541 D56 -2.73795 -0.00003 0.00000 0.00535 0.00539 -2.73256 D57 0.79179 -0.00003 0.00000 0.00514 0.00516 0.79695 D58 -1.01237 -0.00003 0.00000 0.00432 0.00433 -1.00804 D59 -0.91977 -0.00003 0.00000 -0.00263 -0.00262 -0.92238 D60 -1.49255 0.00002 0.00000 -0.00398 -0.00395 -1.49651 D61 -0.89118 0.00002 0.00000 -0.00948 -0.00957 -0.90075 D62 -1.45130 0.00000 0.00000 -0.01458 -0.01457 -1.46587 D63 -1.82691 -0.00001 0.00000 -0.01968 -0.01952 -1.84643 D64 0.70526 0.00002 0.00000 -0.00386 -0.00386 0.70140 D65 1.30663 0.00002 0.00000 -0.00936 -0.00948 1.29716 D66 0.74652 0.00000 0.00000 -0.01445 -0.01448 0.73204 D67 0.37091 -0.00001 0.00000 -0.01956 -0.01943 0.35147 D68 2.72949 0.00002 0.00000 -0.00315 -0.00315 2.72634 D69 -2.95232 0.00002 0.00000 -0.00865 -0.00876 -2.96108 D70 2.77075 0.00000 0.00000 -0.01374 -0.01376 2.75699 D71 2.39514 -0.00001 0.00000 -0.01885 -0.01872 2.37642 D72 2.53895 -0.00001 0.00000 -0.00133 -0.00131 2.53764 D73 1.03044 0.00003 0.00000 0.01445 0.01446 1.04489 D74 2.97439 0.00001 0.00000 0.01161 0.01160 2.98599 D75 0.43111 0.00000 0.00000 -0.00141 -0.00141 0.42970 D76 -1.07741 0.00004 0.00000 0.01436 0.01436 -1.06304 D77 0.86654 0.00002 0.00000 0.01153 0.01151 0.87805 D78 -1.62848 0.00001 0.00000 -0.00021 -0.00021 -1.62868 D79 -3.13699 0.00005 0.00000 0.01556 0.01557 -3.12142 D80 -1.19304 0.00003 0.00000 0.01273 0.01271 -1.18033 D81 -0.59765 0.00001 0.00000 0.00266 0.00266 -0.59498 D82 1.24196 0.00003 0.00000 0.01208 0.01206 1.25402 D83 -1.38426 0.00003 0.00000 0.01450 0.01453 -1.36973 D84 -2.97399 -0.00004 0.00000 -0.01257 -0.01262 -2.98661 D85 -1.13438 -0.00002 0.00000 -0.00315 -0.00323 -1.13761 D86 2.52258 -0.00002 0.00000 -0.00073 -0.00076 2.52182 D87 2.20629 0.00001 0.00000 -0.01508 -0.01506 2.19123 D88 -2.23729 0.00003 0.00000 -0.00566 -0.00567 -2.24295 D89 1.41968 0.00003 0.00000 -0.00324 -0.00320 1.41648 D90 0.31673 0.00003 0.00000 0.01734 0.01738 0.33411 D91 1.12641 -0.00002 0.00000 0.00603 0.00598 1.13239 D92 2.40121 0.00004 0.00000 0.00003 0.00004 2.40125 D93 0.00617 -0.00001 0.00000 -0.01582 -0.01583 -0.00967 D94 1.85793 -0.00005 0.00000 -0.01195 -0.01198 1.84595 D95 -1.78796 -0.00002 0.00000 -0.01338 -0.01339 -1.80135 D96 -0.84117 0.00003 0.00000 -0.01233 -0.01230 -0.85346 D97 1.01060 -0.00001 0.00000 -0.00845 -0.00845 1.00215 D98 -2.63529 0.00002 0.00000 -0.00988 -0.00985 -2.64514 D99 -1.84945 0.00004 0.00000 -0.00789 -0.00785 -1.85730 D100 0.00231 0.00000 0.00000 -0.00402 -0.00400 -0.00169 D101 2.63961 0.00003 0.00000 -0.00544 -0.00541 2.63420 D102 1.79513 0.00002 0.00000 -0.00957 -0.00955 1.78558 D103 -2.63629 -0.00002 0.00000 -0.00569 -0.00570 -2.64199 D104 0.00101 0.00001 0.00000 -0.00712 -0.00711 -0.00610 D105 -1.94322 0.00003 0.00000 0.00758 0.00761 -1.93561 D106 1.19993 0.00001 0.00000 0.00748 0.00749 1.20742 D107 0.00712 0.00000 0.00000 0.00402 0.00399 0.01111 D108 -3.13292 -0.00002 0.00000 0.00392 0.00387 -3.12905 D109 2.67931 0.00003 0.00000 0.00519 0.00521 2.68452 D110 -0.46072 0.00001 0.00000 0.00509 0.00509 -0.45563 D111 1.93747 -0.00002 0.00000 0.00463 0.00457 1.94204 D112 -1.20698 -0.00001 0.00000 0.00458 0.00454 -1.20244 D113 -0.01103 0.00000 0.00000 0.00278 0.00277 -0.00826 D114 3.12771 0.00002 0.00000 0.00272 0.00274 3.13044 D115 -2.68206 -0.00003 0.00000 0.00390 0.00386 -2.67820 D116 0.45668 -0.00002 0.00000 0.00384 0.00383 0.46051 D117 -1.07717 0.00001 0.00000 -0.01292 -0.01290 -1.09006 D118 0.01547 0.00000 0.00000 -0.00025 -0.00025 0.01522 D119 2.06668 0.00000 0.00000 -0.01287 -0.01287 2.05381 D120 -3.12387 -0.00001 0.00000 -0.00020 -0.00023 -3.12410 D121 -0.01402 0.00000 0.00000 -0.00227 -0.00225 -0.01627 D122 3.12634 0.00002 0.00000 -0.00219 -0.00215 3.12419 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.035616 0.001800 NO RMS Displacement 0.008264 0.001200 NO Predicted change in Energy=-4.735173D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034183 0.714861 -0.976388 2 6 0 1.416597 -0.499593 -0.402238 3 6 0 0.414276 -1.351709 0.060091 4 6 0 -0.825765 -0.779017 0.652414 5 6 0 -1.245053 0.541562 0.022016 6 6 0 -0.327679 1.003500 -1.056608 7 1 0 1.773916 1.343639 -1.492468 8 1 0 2.460311 -0.839937 -0.462629 9 1 0 0.651729 -2.387915 0.351352 10 1 0 -1.666827 -1.521821 0.587192 11 1 0 -0.629949 -0.619090 1.749833 12 1 0 -1.261064 1.341228 0.814819 13 1 0 -2.296021 0.464305 -0.368596 14 1 0 -0.685371 1.854807 -1.658402 15 6 0 -0.672968 -0.551970 -2.529921 16 6 0 -0.296359 -1.778510 -1.944573 17 6 0 -1.551886 -2.507183 -1.616138 18 8 0 -2.655751 -1.715040 -1.993231 19 6 0 -2.160623 -0.525126 -2.564700 20 8 0 -2.998830 0.267587 -2.963847 21 8 0 -1.812927 -3.590312 -1.117657 22 1 0 -0.091362 0.016081 -3.259867 23 1 0 0.625505 -2.329436 -2.145746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396706 0.000000 3 C 2.393592 1.394453 0.000000 4 C 2.888611 2.493704 1.488800 0.000000 5 C 2.494346 2.889356 2.517796 1.522213 0.000000 6 C 1.394423 2.393740 2.710078 2.519170 1.489427 7 H 1.099502 2.171125 3.394696 3.983031 3.471479 8 H 2.171447 1.099463 2.172880 3.470638 3.984111 9 H 3.396525 2.172253 1.102243 2.205035 3.505436 10 H 3.839660 3.395796 2.153547 1.124009 2.180566 11 H 3.461365 2.972212 2.117160 1.126166 2.170442 12 H 2.978073 3.469830 3.260106 2.170553 1.126170 13 H 3.394473 3.835853 3.290500 2.179441 1.123868 14 H 2.172899 3.396972 3.800551 3.506653 2.204918 15 C 2.633001 2.982626 2.920589 3.194081 2.834691 16 C 2.987411 2.636028 2.169294 2.832596 3.185942 17 C 4.180742 3.783631 2.830310 2.942810 3.474556 18 O 4.533652 4.537905 3.711226 3.350286 3.338194 19 C 3.777180 4.180119 3.768669 3.492295 2.944009 20 O 4.518323 5.162015 4.838968 4.346830 3.473640 21 O 5.163381 4.527051 3.370291 3.465691 4.323623 22 H 2.639967 3.271988 3.626105 4.059245 3.518223 23 H 3.286664 2.648390 2.422041 3.512788 4.054726 6 7 8 9 10 6 C 0.000000 7 H 2.173102 0.000000 8 H 3.394695 2.509922 0.000000 9 H 3.800433 4.310855 2.515904 0.000000 10 H 3.297370 4.937060 4.312814 2.486251 0.000000 11 H 3.255808 4.488139 3.807029 2.593683 1.800493 12 H 2.118374 3.812438 4.498665 4.216644 2.900605 13 H 2.153709 4.312854 4.932807 4.164459 2.292186 14 H 1.102190 2.517324 4.311245 4.881356 4.172238 15 C 2.170106 3.264488 3.764845 3.664321 3.412442 16 C 2.920453 3.773361 3.267462 2.557639 2.890313 17 C 3.759874 5.089704 4.495333 2.956545 2.416363 18 O 3.699681 5.406314 5.411343 4.109653 2.770178 19 C 2.823246 4.485817 5.086338 4.458998 3.342403 20 O 3.363655 5.109007 6.106137 5.600787 4.193577 21 O 4.828333 6.111448 5.123884 3.110993 2.684494 22 H 2.425941 2.892295 3.881796 4.401396 4.432505 23 H 3.633626 3.903472 2.901379 2.497920 3.657318 11 12 13 14 15 11 H 0.000000 12 H 2.261726 0.000000 13 H 2.904700 1.800167 0.000000 14 H 4.211806 2.590755 2.488230 0.000000 15 C 4.280497 3.888103 2.887636 2.559741 0.000000 16 C 3.886410 4.275239 3.393019 3.665272 1.410272 17 C 3.967949 4.561184 3.307543 4.447425 2.330312 18 O 4.394941 4.378478 2.741968 4.091248 2.360550 19 C 4.578972 3.964042 2.412505 2.943097 1.488303 20 O 5.349446 4.295446 2.695917 3.094438 2.503916 21 O 4.295358 5.325327 4.151433 5.586869 3.539141 22 H 5.078447 4.441541 3.663452 2.509671 1.092598 23 H 4.435875 5.079160 4.415718 4.411778 2.234504 16 17 18 19 20 16 C 0.000000 17 C 1.488349 0.000000 18 O 2.360747 1.410038 0.000000 19 C 2.330453 2.280106 1.409832 0.000000 20 O 3.539602 3.407244 2.233967 1.220779 0.000000 21 O 2.503277 1.220571 2.234642 3.407374 4.438262 22 H 2.234408 3.346915 3.343238 2.249000 2.933301 23 H 1.092622 2.247912 3.341763 3.345678 4.533168 21 22 23 21 O 0.000000 22 H 4.534195 0.000000 23 H 2.931335 2.693810 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 -2.302198 -0.713872 -0.656380 2 6 0 -2.310366 0.682756 -0.668573 3 6 0 -1.378281 1.351708 0.124030 4 6 0 -0.971565 0.771490 1.433402 5 6 0 -0.957223 -0.750619 1.443966 6 6 0 -1.360675 -1.358229 0.145340 7 1 0 -2.908517 -1.280089 -1.377963 8 1 0 -2.921151 1.229694 -1.401116 9 1 0 -1.225143 2.437417 0.011233 10 1 0 0.034431 1.168851 1.739138 11 1 0 -1.704468 1.139637 2.205135 12 1 0 -1.676922 -1.121820 2.226591 13 1 0 0.058512 -1.123191 1.748190 14 1 0 -1.193908 -2.443673 0.051411 15 6 0 0.293213 -0.707067 -1.099652 16 6 0 0.289709 0.703199 -1.101973 17 6 0 1.420713 1.142205 -0.239832 18 8 0 2.076525 0.004433 0.273578 19 6 0 1.427723 -1.137889 -0.238069 20 8 0 1.891690 -2.215131 0.100436 21 8 0 1.877293 2.223105 0.096300 22 1 0 -0.065727 -1.350988 -1.906061 23 1 0 -0.067457 1.342813 -1.912620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199453 0.8815944 0.6758290 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6123299087 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504150244056E-01 A.U. after 19 cycles Convg = 0.4659D-08 -V/T = 0.9997 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 0.000221799 -0.000035304 0.000000283 2 6 0.000038702 0.000114364 -0.000060121 3 6 0.000457679 -0.000566498 -0.000326796 4 6 -0.000431587 0.000366430 0.000225069 5 6 -0.000234095 -0.000166286 0.000284221 6 6 0.000059924 0.000025978 -0.000208205 7 1 -0.000021438 -0.000004211 -0.000013930 8 1 0.000015771 0.000060410 0.000025458 9 1 0.000089626 -0.000033934 0.000058784 10 1 -0.000077117 0.000071886 0.000004404 11 1 -0.000050385 0.000026171 0.000046887 12 1 0.000057666 -0.000022233 -0.000009082 13 1 -0.000166287 0.000030397 0.000009097 14 1 0.000106810 0.000080698 -0.000078463 15 6 -0.000311225 0.000082358 0.000143575 16 6 -0.000043837 0.000004297 0.000057246 17 6 -0.000148691 0.000197746 -0.000177679 18 8 0.000397056 -0.000119003 0.000050222 19 6 -0.000262834 0.000036127 -0.000048647 20 8 0.000428047 -0.000320133 0.000118268 21 8 -0.000060052 0.000159168 -0.000088292 22 1 -0.000084447 -0.000027432 -0.000006181 23 1 0.000018916 0.000039004 -0.000006117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566498 RMS 0.000178339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000671527 RMS 0.000080968 Search for a saddle point. Step number 66 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 29 31 32 33 34 35 37 38 39 40 42 43 44 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 Eigenvalues --- -0.08252 0.00084 0.00202 0.00421 0.00593 Eigenvalues --- 0.00670 0.00896 0.01015 0.01076 0.01210 Eigenvalues --- 0.01356 0.01577 0.01805 0.01850 0.02327 Eigenvalues --- 0.02409 0.02527 0.02709 0.02911 0.03110 Eigenvalues --- 0.03240 0.03328 0.03466 0.03583 0.03766 Eigenvalues --- 0.04022 0.04264 0.05222 0.05451 0.05791 Eigenvalues --- 0.06220 0.06768 0.07879 0.09310 0.09559 Eigenvalues --- 0.10110 0.11391 0.13048 0.13726 0.17954 Eigenvalues --- 0.21554 0.23233 0.24003 0.25981 0.27623 Eigenvalues --- 0.28885 0.29816 0.30466 0.31877 0.32326 Eigenvalues --- 0.34132 0.34667 0.35209 0.35662 0.35939 Eigenvalues --- 0.37199 0.42485 0.58041 0.64137 0.67786 Eigenvalues --- 0.77727 0.94278 1.216861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 D101 D98 1 0.46485 0.41928 0.19384 0.17303 0.16874 D109 D103 D115 D110 D95 1 0.16789 -0.16563 -0.16265 0.15514 0.14947 RFO step: Lambda0=5.253206946D-07 Lambda=-1.01765769D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00509034 RMS(Int)= 0.00002334 Iteration 2 RMS(Cart)= 0.00001821 RMS(Int)= 0.00001108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63939 0.00000 0.00000 0.00006 0.00006 2.63945 R2 2.63508 0.00017 0.00000 -0.00007 -0.00007 2.63501 R3 2.07776 -0.00001 0.00000 -0.00003 -0.00003 2.07773 R4 2.63513 0.00019 0.00000 -0.00012 -0.00012 2.63501 R5 2.07768 -0.00001 0.00000 0.00005 0.00005 2.07773 R6 2.81342 0.00067 0.00000 0.00176 0.00178 2.81520 R7 2.08294 0.00007 0.00000 0.00001 0.00001 2.08295 R8 4.09937 0.00001 0.00000 0.00189 0.00187 4.10125 R9 4.57699 -0.00006 0.00000 0.00257 0.00259 4.57958 R10 2.87657 -0.00014 0.00000 -0.00025 -0.00024 2.87632 R11 2.12407 0.00001 0.00000 0.00002 0.00002 2.12409 R12 2.12815 0.00004 0.00000 0.00000 0.00000 2.12815 R13 2.81461 0.00030 0.00000 0.00061 0.00061 2.81522 R14 2.12815 -0.00002 0.00000 -0.00002 -0.00002 2.12814 R15 2.12380 0.00006 0.00000 0.00029 0.00030 2.12411 R16 2.08284 0.00007 0.00000 0.00011 0.00011 2.08295 R17 4.10091 0.00000 0.00000 0.00057 0.00055 4.10146 R18 4.58436 -0.00006 0.00000 -0.00470 -0.00469 4.57968 R19 5.45684 0.00005 0.00000 0.00278 0.00275 5.45959 R20 5.18157 0.00003 0.00000 0.03001 0.02999 5.21156 R21 4.55897 0.00008 0.00000 0.00682 0.00683 4.56580 R22 5.09454 -0.00011 0.00000 -0.00547 -0.00546 5.08908 R23 2.66503 -0.00004 0.00000 -0.00028 -0.00027 2.66475 R24 2.81249 -0.00019 0.00000 -0.00024 -0.00023 2.81226 R25 2.06471 -0.00002 0.00000 -0.00004 -0.00004 2.06467 R26 2.81257 -0.00011 0.00000 -0.00030 -0.00030 2.81228 R27 2.06476 0.00005 0.00000 -0.00009 -0.00009 2.06467 R28 2.66459 -0.00038 0.00000 -0.00075 -0.00076 2.66383 R29 2.30655 -0.00016 0.00000 -0.00007 -0.00007 2.30647 R30 2.66420 -0.00017 0.00000 -0.00046 -0.00043 2.66376 R31 2.30694 -0.00041 0.00000 -0.00050 -0.00048 2.30646 A1 2.06126 0.00001 0.00000 0.00024 0.00024 2.06150 A2 2.10133 0.00001 0.00000 -0.00003 -0.00003 2.10130 A3 2.10796 -0.00002 0.00000 -0.00015 -0.00015 2.10781 A4 2.06102 0.00002 0.00000 0.00051 0.00050 2.06153 A5 2.10191 -0.00006 0.00000 -0.00064 -0.00064 2.10128 A6 2.10760 0.00004 0.00000 0.00019 0.00019 2.10780 A7 2.08925 -0.00006 0.00000 -0.00021 -0.00021 2.08904 A8 2.10276 0.00001 0.00000 0.00008 0.00008 2.10284 A9 1.62012 0.00001 0.00000 -0.00152 -0.00153 1.61860 A10 1.45256 0.00001 0.00000 -0.00447 -0.00446 1.44810 A11 2.02186 0.00005 0.00000 0.00022 0.00022 2.02208 A12 1.74212 -0.00006 0.00000 -0.00029 -0.00030 1.74183 A13 2.20218 -0.00003 0.00000 0.00017 0.00015 2.20232 A14 1.70097 0.00005 0.00000 0.00164 0.00165 1.70261 A15 1.41251 0.00003 0.00000 0.00443 0.00443 1.41694 A16 1.98054 -0.00005 0.00000 0.00076 0.00075 1.98129 A17 1.92405 0.00007 0.00000 0.00009 0.00009 1.92414 A18 1.87287 0.00006 0.00000 0.00014 0.00014 1.87301 A19 1.92109 -0.00005 0.00000 -0.00081 -0.00081 1.92029 A20 1.90525 0.00000 0.00000 -0.00011 -0.00011 1.90515 A21 1.85511 -0.00002 0.00000 -0.00010 -0.00010 1.85501 A22 1.98157 0.00005 0.00000 -0.00035 -0.00036 1.98121 A23 1.90540 -0.00003 0.00000 -0.00028 -0.00027 1.90512 A24 1.91971 -0.00003 0.00000 0.00054 0.00054 1.92025 A25 1.87375 -0.00001 0.00000 -0.00071 -0.00071 1.87305 A26 1.92367 -0.00004 0.00000 0.00049 0.00047 1.92414 A27 1.85479 0.00007 0.00000 0.00032 0.00033 1.85512 A28 2.08942 0.00003 0.00000 -0.00033 -0.00032 2.08909 A29 2.10394 -0.00005 0.00000 -0.00113 -0.00113 2.10281 A30 1.61690 0.00001 0.00000 0.00164 0.00164 1.61853 A31 1.44331 0.00001 0.00000 0.00466 0.00467 1.44798 A32 2.02091 0.00003 0.00000 0.00117 0.00117 2.02208 A33 1.74300 -0.00003 0.00000 -0.00119 -0.00119 1.74181 A34 2.20368 -0.00003 0.00000 -0.00135 -0.00137 2.20231 A35 1.70247 0.00001 0.00000 0.00015 0.00015 1.70263 A36 1.42034 -0.00001 0.00000 -0.00334 -0.00333 1.41701 A37 1.32711 0.00004 0.00000 -0.00202 -0.00202 1.32510 A38 1.96411 -0.00004 0.00000 -0.00856 -0.00855 1.95556 A39 1.86721 -0.00001 0.00000 -0.00271 -0.00273 1.86448 A40 2.19368 -0.00007 0.00000 0.00174 0.00169 2.19537 A41 0.86392 -0.00007 0.00000 -0.00265 -0.00264 0.86128 A42 0.92769 -0.00013 0.00000 -0.00012 -0.00012 0.92758 A43 0.84654 -0.00007 0.00000 -0.00231 -0.00231 0.84422 A44 0.83527 0.00005 0.00000 -0.00012 -0.00012 0.83515 A45 1.87456 0.00003 0.00000 0.00063 0.00061 1.87517 A46 1.73349 0.00007 0.00000 0.00468 0.00466 1.73816 A47 1.71684 0.00004 0.00000 0.00712 0.00712 1.72396 A48 2.23479 0.00001 0.00000 -0.00696 -0.00697 2.22782 A49 1.86745 0.00000 0.00000 -0.00017 -0.00017 1.86727 A50 2.19853 -0.00002 0.00000 0.00021 0.00022 2.19876 A51 2.10261 -0.00001 0.00000 -0.00104 -0.00104 2.10157 A52 1.87541 0.00004 0.00000 -0.00024 -0.00026 1.87515 A53 1.74035 0.00007 0.00000 -0.00211 -0.00212 1.73823 A54 1.86724 -0.00009 0.00000 -0.00002 -0.00001 1.86723 A55 2.19867 0.00002 0.00000 0.00011 0.00011 2.19878 A56 2.10076 0.00005 0.00000 0.00078 0.00077 2.10154 A57 1.90323 0.00006 0.00000 0.00009 0.00008 1.90331 A58 2.35320 0.00008 0.00000 0.00036 0.00037 2.35357 A59 2.02675 -0.00014 0.00000 -0.00045 -0.00045 2.02630 A60 1.75723 0.00007 0.00000 0.00365 0.00362 1.76085 A61 1.88349 0.00004 0.00000 0.00001 0.00002 1.88351 A62 1.90323 -0.00002 0.00000 0.00008 0.00008 1.90331 A63 2.35416 -0.00008 0.00000 -0.00061 -0.00062 2.35354 A64 2.02579 0.00010 0.00000 0.00053 0.00054 2.02633 D1 -0.00238 0.00002 0.00000 0.00237 0.00237 -0.00001 D2 2.97030 0.00002 0.00000 0.00280 0.00279 2.97310 D3 -2.97518 0.00004 0.00000 0.00205 0.00205 -2.97313 D4 -0.00250 0.00003 0.00000 0.00247 0.00248 -0.00002 D5 0.60021 0.00001 0.00000 -0.00049 -0.00049 0.59972 D6 -2.94797 0.00002 0.00000 -0.00102 -0.00102 -2.94898 D7 -1.19634 0.00003 0.00000 -0.00003 -0.00002 -1.19636 D8 -1.63100 0.00003 0.00000 -0.00170 -0.00169 -1.63269 D9 -2.71085 0.00000 0.00000 -0.00015 -0.00016 -2.71101 D10 0.02416 0.00001 0.00000 -0.00069 -0.00069 0.02348 D11 1.77579 0.00002 0.00000 0.00031 0.00031 1.77610 D12 1.34113 0.00002 0.00000 -0.00137 -0.00136 1.33977 D13 -0.60037 0.00000 0.00000 0.00067 0.00067 -0.59969 D14 2.94869 -0.00001 0.00000 0.00040 0.00039 2.94908 D15 1.19705 -0.00007 0.00000 -0.00061 -0.00062 1.19643 D16 1.63481 -0.00004 0.00000 -0.00201 -0.00202 1.63279 D17 2.71071 0.00002 0.00000 0.00033 0.00033 2.71104 D18 -0.02342 0.00001 0.00000 0.00005 0.00005 -0.02337 D19 -1.77505 -0.00005 0.00000 -0.00096 -0.00096 -1.77602 D20 -1.33730 -0.00003 0.00000 -0.00235 -0.00236 -1.33966 D21 0.57895 -0.00001 0.00000 -0.00506 -0.00506 0.57389 D22 2.74282 -0.00006 0.00000 -0.00550 -0.00550 2.73732 D23 -1.52725 -0.00001 0.00000 -0.00549 -0.00549 -1.53275 D24 -2.95187 0.00000 0.00000 -0.00482 -0.00482 -2.95669 D25 -0.78800 -0.00006 0.00000 -0.00526 -0.00526 -0.79325 D26 1.22511 -0.00001 0.00000 -0.00525 -0.00525 1.21986 D27 -1.14881 0.00004 0.00000 -0.00303 -0.00302 -1.15184 D28 1.01506 -0.00002 0.00000 -0.00346 -0.00346 1.01160 D29 3.02817 0.00003 0.00000 -0.00346 -0.00346 3.02472 D30 -1.24342 0.00005 0.00000 0.00152 0.00153 -1.24189 D31 0.92045 0.00000 0.00000 0.00109 0.00109 0.92154 D32 2.93356 0.00004 0.00000 0.00110 0.00110 2.93466 D33 -1.02829 0.00002 0.00000 -0.00779 -0.00779 -1.03608 D34 -2.97218 0.00008 0.00000 -0.00684 -0.00684 -2.97902 D35 1.08008 -0.00005 0.00000 -0.00841 -0.00840 1.07168 D36 -0.86381 0.00001 0.00000 -0.00745 -0.00746 -0.87127 D37 3.13884 0.00001 0.00000 -0.00782 -0.00781 3.13102 D38 1.19495 0.00006 0.00000 -0.00686 -0.00686 1.18808 D39 -0.00609 -0.00001 0.00000 0.00606 0.00605 -0.00003 D40 -2.09581 -0.00001 0.00000 0.00738 0.00737 -2.08844 D41 2.15858 -0.00005 0.00000 0.00685 0.00683 2.16541 D42 -2.17156 -0.00003 0.00000 0.00600 0.00600 -2.16556 D43 2.02189 -0.00002 0.00000 0.00732 0.00732 2.02922 D44 -0.00690 -0.00006 0.00000 0.00679 0.00678 -0.00012 D45 2.08174 0.00003 0.00000 0.00664 0.00665 2.08839 D46 -0.00798 0.00004 0.00000 0.00797 0.00797 -0.00001 D47 -2.03677 -0.00001 0.00000 0.00744 0.00742 -2.02935 D48 -0.57004 0.00000 0.00000 -0.00382 -0.00382 -0.57386 D49 2.95947 0.00001 0.00000 -0.00281 -0.00281 2.95666 D50 1.15448 0.00000 0.00000 -0.00268 -0.00269 1.15179 D51 1.24013 0.00002 0.00000 0.00165 0.00165 1.24178 D52 1.53760 -0.00001 0.00000 -0.00488 -0.00487 1.53272 D53 -1.21608 -0.00001 0.00000 -0.00386 -0.00387 -1.21994 D54 -3.02106 -0.00001 0.00000 -0.00374 -0.00375 -3.02481 D55 -2.93541 0.00000 0.00000 0.00059 0.00059 -2.93482 D56 -2.73256 0.00004 0.00000 -0.00464 -0.00463 -2.73719 D57 0.79695 0.00005 0.00000 -0.00363 -0.00362 0.79333 D58 -1.00804 0.00004 0.00000 -0.00350 -0.00350 -1.01154 D59 -0.92238 0.00006 0.00000 0.00083 0.00083 -0.92155 D60 -1.49651 -0.00004 0.00000 0.00187 0.00189 -1.49462 D61 -0.90075 -0.00007 0.00000 0.00467 0.00465 -0.89610 D62 -1.46587 -0.00002 0.00000 0.00833 0.00833 -1.45753 D63 -1.84643 0.00005 0.00000 0.01254 0.01258 -1.83385 D64 0.70140 -0.00003 0.00000 0.00215 0.00215 0.70355 D65 1.29716 -0.00006 0.00000 0.00495 0.00491 1.30207 D66 0.73204 -0.00001 0.00000 0.00861 0.00860 0.74064 D67 0.35147 0.00006 0.00000 0.01282 0.01285 0.36432 D68 2.72634 -0.00003 0.00000 0.00174 0.00174 2.72808 D69 -2.96108 -0.00005 0.00000 0.00453 0.00450 -2.95658 D70 2.75699 -0.00001 0.00000 0.00819 0.00818 2.76517 D71 2.37642 0.00006 0.00000 0.01240 0.01244 2.38886 D72 2.53764 0.00001 0.00000 0.00066 0.00067 2.53831 D73 1.04489 -0.00004 0.00000 -0.00869 -0.00869 1.03621 D74 2.98599 0.00000 0.00000 -0.00682 -0.00682 2.97917 D75 0.42970 -0.00002 0.00000 0.00081 0.00081 0.43051 D76 -1.06304 -0.00006 0.00000 -0.00854 -0.00855 -1.07159 D77 0.87805 -0.00003 0.00000 -0.00667 -0.00668 0.87137 D78 -1.62868 -0.00004 0.00000 -0.00017 -0.00016 -1.62884 D79 -3.12142 -0.00009 0.00000 -0.00952 -0.00952 -3.13094 D80 -1.18033 -0.00005 0.00000 -0.00765 -0.00765 -1.18798 D81 -0.59498 -0.00002 0.00000 -0.00173 -0.00173 -0.59672 D82 1.25402 -0.00002 0.00000 -0.00727 -0.00728 1.24674 D83 -1.36973 -0.00005 0.00000 -0.00918 -0.00917 -1.37890 D84 -2.98661 0.00002 0.00000 0.00753 0.00751 -2.97911 D85 -1.13761 0.00002 0.00000 0.00199 0.00196 -1.13565 D86 2.52182 -0.00001 0.00000 0.00007 0.00007 2.52189 D87 2.19123 0.00001 0.00000 0.00955 0.00955 2.20078 D88 -2.24295 0.00001 0.00000 0.00401 0.00400 -2.23895 D89 1.41648 -0.00001 0.00000 0.00210 0.00211 1.41859 D90 0.33411 -0.00001 0.00000 -0.00957 -0.00956 0.32455 D91 1.13239 0.00002 0.00000 -0.00353 -0.00355 1.12884 D92 2.40125 -0.00008 0.00000 -0.00054 -0.00053 2.40072 D93 -0.00967 0.00002 0.00000 0.00960 0.00960 -0.00007 D94 1.84595 0.00008 0.00000 0.00712 0.00711 1.85306 D95 -1.80135 0.00004 0.00000 0.00908 0.00908 -1.79227 D96 -0.85346 -0.00005 0.00000 0.00772 0.00774 -0.84573 D97 1.00215 0.00001 0.00000 0.00524 0.00524 1.00739 D98 -2.64514 -0.00003 0.00000 0.00720 0.00721 -2.63793 D99 -1.85730 -0.00007 0.00000 0.00416 0.00418 -1.85313 D100 -0.00169 -0.00001 0.00000 0.00167 0.00168 0.00000 D101 2.63420 -0.00005 0.00000 0.00364 0.00365 2.63785 D102 1.78558 -0.00001 0.00000 0.00649 0.00650 1.79207 D103 -2.64199 0.00005 0.00000 0.00401 0.00400 -2.63799 D104 -0.00610 0.00001 0.00000 0.00597 0.00597 -0.00013 D105 -1.93561 -0.00004 0.00000 -0.00362 -0.00361 -1.93922 D106 1.20742 0.00002 0.00000 -0.00209 -0.00209 1.20533 D107 0.01111 0.00002 0.00000 -0.00115 -0.00116 0.00995 D108 -3.12905 0.00008 0.00000 0.00039 0.00037 -3.12868 D109 2.68452 -0.00005 0.00000 -0.00291 -0.00291 2.68161 D110 -0.45563 0.00001 0.00000 -0.00138 -0.00138 -0.45701 D111 1.94204 0.00004 0.00000 -0.00279 -0.00282 1.93923 D112 -1.20244 0.00002 0.00000 -0.00278 -0.00279 -1.20523 D113 -0.00826 -0.00001 0.00000 -0.00168 -0.00169 -0.00995 D114 3.13044 -0.00003 0.00000 -0.00167 -0.00166 3.12878 D115 -2.67820 0.00004 0.00000 -0.00330 -0.00331 -2.68151 D116 0.46051 0.00001 0.00000 -0.00329 -0.00329 0.45722 D117 -1.09006 -0.00003 0.00000 0.00746 0.00747 -1.08260 D118 0.01522 0.00002 0.00000 0.00096 0.00096 0.01617 D119 2.05381 -0.00001 0.00000 0.00745 0.00745 2.06126 D120 -3.12410 0.00004 0.00000 0.00095 0.00094 -3.12316 D121 -0.01627 -0.00002 0.00000 0.00009 0.00009 -0.01618 D122 3.12419 -0.00007 0.00000 -0.00112 -0.00111 3.12308 Item Value Threshold Converged? Maximum Force 0.000672 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.023096 0.001800 NO RMS Displacement 0.005093 0.001200 NO Predicted change in Energy=-4.854693D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036741 0.712837 -0.976405 2 6 0 1.415870 -0.501753 -0.400289 3 6 0 0.411650 -1.352143 0.060902 4 6 0 -0.829833 -0.776684 0.649878 5 6 0 -1.243036 0.546889 0.022056 6 6 0 -0.324233 1.005281 -1.057308 7 1 0 1.778262 1.338912 -1.493167 8 1 0 2.459400 -0.843176 -0.458162 9 1 0 0.647232 -2.388280 0.353940 10 1 0 -1.673191 -1.516349 0.578689 11 1 0 -0.638488 -0.620738 1.748658 12 1 0 -1.252347 1.345530 0.815986 13 1 0 -2.295331 0.476527 -0.366746 14 1 0 -0.678128 1.857544 -1.660101 15 6 0 -0.677273 -0.550855 -2.528508 16 6 0 -0.294551 -1.777068 -1.946798 17 6 0 -1.546306 -2.512176 -1.619015 18 8 0 -2.653899 -1.723418 -1.990735 19 6 0 -2.164985 -0.529874 -2.559415 20 8 0 -3.006639 0.260511 -2.955137 21 8 0 -1.802360 -3.598246 -1.124454 22 1 0 -0.100782 0.020130 -3.260193 23 1 0 0.630306 -2.322493 -2.148968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396738 0.000000 3 C 2.393927 1.394388 0.000000 4 C 2.889216 2.494318 1.489740 0.000000 5 C 2.494362 2.889257 2.519090 1.522085 0.000000 6 C 1.394388 2.393905 2.710971 2.519031 1.489748 7 H 1.099485 2.171119 3.394781 3.983786 3.471519 8 H 2.171109 1.099488 2.172960 3.471488 3.983833 9 H 3.396831 2.172246 1.102248 2.206024 3.506918 10 H 3.838139 3.395600 2.154444 1.124021 2.179868 11 H 3.465658 2.975318 2.118080 1.126166 2.170251 12 H 2.975380 3.465712 3.258293 2.170231 1.126161 13 H 3.395619 3.838121 3.294642 2.179850 1.124029 14 H 2.172227 3.396798 3.801521 3.506876 2.206035 15 C 2.635106 2.985460 2.921106 3.190048 2.833814 16 C 2.985570 2.635083 2.170287 2.833729 3.190107 17 C 4.181601 3.781743 2.828673 2.945019 3.484675 18 O 4.537073 4.537070 3.707378 3.346096 3.346066 19 C 3.781706 4.181523 3.765798 3.484696 2.945064 20 O 4.524257 5.163998 4.835478 4.337095 3.472173 21 O 5.164092 4.524345 3.369257 3.472071 4.336989 22 H 2.643764 3.278970 3.629792 4.056486 3.515022 23 H 3.279226 2.643877 2.423410 3.514978 4.056612 6 7 8 9 10 6 C 0.000000 7 H 2.172963 0.000000 8 H 3.394758 2.509322 0.000000 9 H 3.801529 4.310800 2.516110 0.000000 10 H 3.294661 4.935345 4.313528 2.489003 0.000000 11 H 3.258242 4.493366 3.810045 2.592782 1.800433 12 H 2.118111 3.810095 4.493434 4.214644 2.902373 13 H 2.154457 4.313548 4.935326 4.169554 2.291825 14 H 1.102250 2.516088 4.310758 4.882619 4.169591 15 C 2.170398 3.266925 3.769682 3.665917 3.402749 16 C 2.921222 3.769837 3.266870 2.560064 2.889066 17 C 3.765831 5.089152 4.492084 2.952881 2.416127 18 O 3.707349 5.410129 5.410124 4.103292 2.758007 19 C 2.828674 4.492043 5.089043 4.455319 3.326061 20 O 3.369235 5.118162 6.109877 5.596146 4.174116 21 O 4.835477 6.110020 5.118296 3.106471 2.692893 22 H 2.423460 2.896959 3.892455 4.407030 4.423827 23 H 3.630006 3.892784 2.897031 2.503829 3.660065 11 12 13 14 15 11 H 0.000000 12 H 2.261175 0.000000 13 H 2.902422 1.800509 0.000000 14 H 4.214629 2.592854 2.489041 0.000000 15 C 4.277913 3.887495 2.889090 2.560179 0.000000 16 C 3.887388 4.277962 3.402701 3.666024 1.410127 17 C 3.967731 4.571382 3.325893 4.455320 2.330059 18 O 4.388718 4.388675 2.757839 4.103204 2.360330 19 C 4.571427 3.967792 2.416119 2.952842 1.488181 20 O 5.339516 4.298392 2.693027 3.106380 2.503253 21 O 4.298247 5.339358 4.173837 5.596112 3.538895 22 H 5.078231 4.438245 3.660107 2.503940 1.092579 23 H 4.438164 5.078358 4.423820 4.407233 2.234393 16 17 18 19 20 16 C 0.000000 17 C 1.488192 0.000000 18 O 2.360366 1.409637 0.000000 19 C 2.330088 2.279613 1.409603 0.000000 20 O 3.538911 3.406697 2.233937 1.220527 0.000000 21 O 2.503283 1.220534 2.233952 3.406686 4.437532 22 H 2.234384 3.345979 3.342139 2.248228 2.931697 23 H 1.092576 2.248214 3.342144 3.345982 4.533121 21 22 23 21 O 0.000000 22 H 4.533144 0.000000 23 H 2.931730 2.693917 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 2.306676 0.698413 -0.663414 2 6 0 2.306648 -0.698325 -0.663520 3 6 0 1.370608 -1.355502 0.134144 4 6 0 0.965815 -0.761128 1.438823 5 6 0 0.965798 0.760957 1.438960 6 6 0 1.370639 1.355470 0.134350 7 1 0 2.915128 1.254756 -1.390831 8 1 0 2.915073 -1.254565 -1.391043 9 1 0 1.211766 -2.441322 0.030633 10 1 0 -0.044977 -1.146052 1.744696 11 1 0 1.692747 -1.130747 2.215483 12 1 0 1.692712 1.130428 2.215700 13 1 0 -0.045057 1.145773 1.744790 14 1 0 1.211775 2.441297 0.030931 15 6 0 -0.292039 0.705053 -1.099785 16 6 0 -0.292057 -0.705075 -1.099806 17 6 0 -1.425109 -1.139786 -0.238450 18 8 0 -2.077228 0.000052 0.273981 19 6 0 -1.425059 1.139827 -0.238437 20 8 0 -1.885904 2.218804 0.097890 21 8 0 -1.885989 -2.218728 0.097967 22 1 0 0.066213 1.346947 -1.908089 23 1 0 0.066066 -1.346970 -1.908163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201077 0.8808663 0.6754184 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5622848947 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198472823E-01 A.U. after 19 cycles Convg = 0.4089D-08 -V/T = 0.9997 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 -0.000003920 0.000002576 -0.000001718 2 6 0.000015154 -0.000006575 0.000000824 3 6 0.000001125 -0.000009749 -0.000017153 4 6 -0.000020487 0.000001429 0.000017249 5 6 -0.000002254 -0.000017396 0.000002786 6 6 -0.000003259 0.000001864 -0.000022101 7 1 -0.000000140 0.000001977 -0.000000686 8 1 0.000000273 -0.000001109 0.000002617 9 1 0.000004186 -0.000000259 0.000000912 10 1 -0.000001014 0.000000298 0.000001960 11 1 0.000000920 0.000001862 0.000000587 12 1 -0.000003645 0.000002461 -0.000003025 13 1 0.000004227 0.000008705 0.000007278 14 1 0.000001364 0.000001563 0.000000139 15 6 0.000015289 0.000015923 0.000008693 16 6 -0.000001045 0.000005526 0.000008690 17 6 -0.000000088 -0.000005002 0.000006673 18 8 -0.000006479 -0.000020562 0.000007837 19 6 0.000018102 0.000006051 -0.000009918 20 8 -0.000018184 0.000016793 -0.000005838 21 8 -0.000000344 -0.000003647 -0.000000462 22 1 -0.000001840 -0.000001983 -0.000002352 23 1 0.000002058 -0.000000746 -0.000002991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022101 RMS 0.000008394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020489 RMS 0.000003311 Search for a saddle point. Step number 67 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 31 32 33 34 35 37 38 39 40 42 43 44 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 Eigenvalues --- -0.08309 0.00066 0.00199 0.00451 0.00609 Eigenvalues --- 0.00663 0.00894 0.01018 0.01077 0.01208 Eigenvalues --- 0.01356 0.01574 0.01795 0.01851 0.02322 Eigenvalues --- 0.02398 0.02524 0.02700 0.02904 0.03106 Eigenvalues --- 0.03242 0.03329 0.03472 0.03584 0.03770 Eigenvalues --- 0.04023 0.04260 0.05224 0.05456 0.05797 Eigenvalues --- 0.06226 0.06769 0.07884 0.09308 0.09539 Eigenvalues --- 0.10116 0.11395 0.13065 0.13714 0.17972 Eigenvalues --- 0.21533 0.23320 0.24074 0.26001 0.27639 Eigenvalues --- 0.28916 0.29847 0.30471 0.31881 0.32326 Eigenvalues --- 0.34135 0.34668 0.35213 0.35667 0.35944 Eigenvalues --- 0.37206 0.42488 0.58061 0.64126 0.67796 Eigenvalues --- 0.77725 0.94165 1.216931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 D101 D109 1 0.46448 0.42052 0.19399 0.17175 0.16803 D98 D103 D115 D110 D95 1 0.16733 -0.16643 -0.16107 0.15371 0.14630 RFO step: Lambda0=3.601722816D-09 Lambda=-1.18452540D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008574 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63945 0.00001 0.00000 0.00003 0.00003 2.63948 R2 2.63501 0.00000 0.00000 -0.00002 -0.00002 2.63499 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.63501 0.00001 0.00000 -0.00001 -0.00001 2.63500 R5 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R6 2.81520 0.00002 0.00000 0.00003 0.00003 2.81523 R7 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R8 4.10125 -0.00001 0.00000 0.00018 0.00018 4.10143 R9 4.57958 0.00000 0.00000 0.00014 0.00014 4.57972 R10 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R11 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12409 R12 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R13 2.81522 0.00001 0.00000 0.00002 0.00002 2.81524 R14 2.12814 0.00000 0.00000 0.00001 0.00001 2.12814 R15 2.12411 -0.00001 0.00000 -0.00002 -0.00002 2.12409 R16 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R17 4.10146 -0.00001 0.00000 0.00003 0.00003 4.10149 R18 4.57968 0.00000 0.00000 -0.00001 -0.00001 4.57967 R19 5.45959 0.00000 0.00000 0.00035 0.00035 5.45994 R20 5.21156 0.00000 0.00000 0.00067 0.00067 5.21223 R21 4.56580 0.00000 0.00000 0.00036 0.00036 4.56617 R22 5.08908 0.00000 0.00000 0.00000 0.00000 5.08908 R23 2.66475 0.00001 0.00000 -0.00002 -0.00002 2.66474 R24 2.81226 0.00000 0.00000 0.00000 0.00000 2.81226 R25 2.06467 0.00000 0.00000 0.00000 0.00000 2.06468 R26 2.81228 0.00001 0.00000 0.00000 0.00000 2.81228 R27 2.06467 0.00000 0.00000 0.00001 0.00001 2.06468 R28 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R29 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R30 2.66376 0.00002 0.00000 0.00007 0.00007 2.66383 R31 2.30646 0.00002 0.00000 0.00003 0.00003 2.30649 A1 2.06150 0.00000 0.00000 0.00002 0.00002 2.06152 A2 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A3 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10779 A4 2.06153 0.00000 0.00000 -0.00002 -0.00002 2.06151 A5 2.10128 0.00000 0.00000 0.00003 0.00003 2.10130 A6 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10779 A7 2.08904 0.00000 0.00000 0.00005 0.00005 2.08909 A8 2.10284 0.00000 0.00000 -0.00004 -0.00004 2.10280 A9 1.61860 0.00000 0.00000 -0.00008 -0.00008 1.61852 A10 1.44810 0.00000 0.00000 -0.00013 -0.00013 1.44797 A11 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A12 1.74183 0.00000 0.00000 0.00002 0.00002 1.74185 A13 2.20232 0.00000 0.00000 0.00002 0.00002 2.20234 A14 1.70261 0.00000 0.00000 0.00002 0.00002 1.70263 A15 1.41694 0.00000 0.00000 0.00005 0.00005 1.41700 A16 1.98129 -0.00001 0.00000 -0.00004 -0.00004 1.98125 A17 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A18 1.87301 0.00000 0.00000 0.00000 0.00000 1.87301 A19 1.92029 0.00000 0.00000 0.00003 0.00003 1.92031 A20 1.90515 0.00000 0.00000 -0.00002 -0.00002 1.90513 A21 1.85501 0.00000 0.00000 0.00002 0.00002 1.85503 A22 1.98121 0.00000 0.00000 0.00004 0.00004 1.98125 A23 1.90512 0.00000 0.00000 0.00002 0.00002 1.90514 A24 1.92025 0.00000 0.00000 0.00005 0.00005 1.92030 A25 1.87305 0.00000 0.00000 -0.00004 -0.00004 1.87301 A26 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A27 1.85512 0.00000 0.00000 -0.00007 -0.00007 1.85504 A28 2.08909 0.00000 0.00000 -0.00002 -0.00002 2.08907 A29 2.10281 0.00000 0.00000 0.00001 0.00001 2.10282 A30 1.61853 0.00000 0.00000 -0.00002 -0.00002 1.61851 A31 1.44798 0.00000 0.00000 0.00003 0.00003 1.44800 A32 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A33 1.74181 0.00000 0.00000 0.00005 0.00005 1.74186 A34 2.20231 0.00000 0.00000 0.00004 0.00004 2.20235 A35 1.70263 0.00000 0.00000 -0.00001 -0.00001 1.70262 A36 1.41701 0.00000 0.00000 -0.00004 -0.00004 1.41696 A37 1.32510 0.00000 0.00000 -0.00009 -0.00009 1.32501 A38 1.95556 0.00000 0.00000 -0.00023 -0.00023 1.95533 A39 1.86448 0.00000 0.00000 -0.00014 -0.00014 1.86434 A40 2.19537 0.00000 0.00000 -0.00004 -0.00004 2.19534 A41 0.86128 0.00000 0.00000 -0.00008 -0.00008 0.86120 A42 0.92758 0.00000 0.00000 -0.00003 -0.00003 0.92755 A43 0.84422 0.00001 0.00000 -0.00005 -0.00005 0.84417 A44 0.83515 0.00000 0.00000 -0.00006 -0.00006 0.83510 A45 1.87517 0.00000 0.00000 -0.00001 -0.00001 1.87516 A46 1.73816 0.00000 0.00000 0.00001 0.00001 1.73817 A47 1.72396 0.00000 0.00000 0.00008 0.00008 1.72404 A48 2.22782 0.00000 0.00000 -0.00012 -0.00012 2.22770 A49 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A50 2.19876 0.00000 0.00000 0.00003 0.00003 2.19879 A51 2.10157 0.00000 0.00000 -0.00001 -0.00001 2.10156 A52 1.87515 0.00000 0.00000 0.00000 0.00000 1.87516 A53 1.73823 0.00000 0.00000 -0.00009 -0.00009 1.73815 A54 1.86723 0.00000 0.00000 0.00004 0.00004 1.86726 A55 2.19878 0.00000 0.00000 -0.00001 -0.00001 2.19877 A56 2.10154 0.00000 0.00000 0.00002 0.00002 2.10156 A57 1.90331 0.00000 0.00000 -0.00002 -0.00002 1.90329 A58 2.35357 0.00000 0.00000 -0.00001 -0.00001 2.35356 A59 2.02630 0.00000 0.00000 0.00003 0.00003 2.02633 A60 1.76085 0.00000 0.00000 0.00005 0.00005 1.76090 A61 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A62 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A63 2.35354 0.00000 0.00000 0.00004 0.00004 2.35358 A64 2.02633 0.00000 0.00000 -0.00003 -0.00003 2.02630 D1 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D2 2.97310 0.00000 0.00000 0.00004 0.00004 2.97314 D3 -2.97313 0.00000 0.00000 0.00004 0.00004 -2.97308 D4 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D5 0.59972 0.00000 0.00000 -0.00004 -0.00004 0.59968 D6 -2.94898 0.00000 0.00000 -0.00005 -0.00005 -2.94903 D7 -1.19636 0.00000 0.00000 -0.00007 -0.00007 -1.19643 D8 -1.63269 0.00000 0.00000 -0.00009 -0.00009 -1.63278 D9 -2.71101 0.00000 0.00000 -0.00004 -0.00004 -2.71104 D10 0.02348 0.00000 0.00000 -0.00005 -0.00005 0.02342 D11 1.77610 0.00000 0.00000 -0.00007 -0.00007 1.77603 D12 1.33977 0.00000 0.00000 -0.00009 -0.00009 1.33968 D13 -0.59969 0.00000 0.00000 0.00001 0.00001 -0.59968 D14 2.94908 0.00000 0.00000 -0.00004 -0.00004 2.94904 D15 1.19643 0.00000 0.00000 -0.00001 -0.00001 1.19643 D16 1.63279 0.00000 0.00000 -0.00004 -0.00004 1.63275 D17 2.71104 0.00000 0.00000 0.00000 0.00000 2.71105 D18 -0.02337 0.00000 0.00000 -0.00005 -0.00005 -0.02341 D19 -1.77602 0.00000 0.00000 -0.00001 -0.00001 -1.77603 D20 -1.33966 0.00000 0.00000 -0.00004 -0.00004 -1.33970 D21 0.57389 0.00000 0.00000 -0.00010 -0.00010 0.57379 D22 2.73732 0.00000 0.00000 -0.00009 -0.00009 2.73723 D23 -1.53275 0.00000 0.00000 -0.00005 -0.00005 -1.53280 D24 -2.95669 0.00000 0.00000 -0.00007 -0.00007 -2.95676 D25 -0.79325 0.00000 0.00000 -0.00005 -0.00005 -0.79331 D26 1.21986 0.00000 0.00000 -0.00002 -0.00002 1.21985 D27 -1.15184 0.00000 0.00000 -0.00003 -0.00003 -1.15187 D28 1.01160 0.00000 0.00000 -0.00002 -0.00002 1.01158 D29 3.02472 0.00000 0.00000 0.00002 0.00002 3.02473 D30 -1.24189 0.00000 0.00000 0.00003 0.00003 -1.24187 D31 0.92154 0.00000 0.00000 0.00004 0.00004 0.92158 D32 2.93466 0.00000 0.00000 0.00008 0.00008 2.93473 D33 -1.03608 0.00000 0.00000 -0.00012 -0.00012 -1.03621 D34 -2.97902 0.00000 0.00000 -0.00013 -0.00013 -2.97915 D35 1.07168 0.00000 0.00000 -0.00009 -0.00009 1.07158 D36 -0.87127 0.00000 0.00000 -0.00010 -0.00010 -0.87136 D37 3.13102 0.00000 0.00000 -0.00007 -0.00007 3.13095 D38 1.18808 0.00000 0.00000 -0.00008 -0.00008 1.18800 D39 -0.00003 0.00000 0.00000 0.00013 0.00013 0.00009 D40 -2.08844 0.00000 0.00000 0.00014 0.00014 -2.08830 D41 2.16541 0.00000 0.00000 0.00019 0.00019 2.16560 D42 -2.16556 0.00000 0.00000 0.00012 0.00012 -2.16544 D43 2.02922 0.00000 0.00000 0.00013 0.00013 2.02935 D44 -0.00012 0.00000 0.00000 0.00018 0.00018 0.00007 D45 2.08839 0.00000 0.00000 0.00009 0.00009 2.08848 D46 -0.00001 0.00000 0.00000 0.00010 0.00010 0.00008 D47 -2.02935 0.00000 0.00000 0.00015 0.00015 -2.02920 D48 -0.57386 0.00000 0.00000 -0.00006 -0.00006 -0.57392 D49 2.95666 0.00000 0.00000 -0.00005 -0.00005 2.95661 D50 1.15179 0.00000 0.00000 -0.00006 -0.00006 1.15173 D51 1.24178 0.00000 0.00000 -0.00001 -0.00001 1.24177 D52 1.53272 0.00000 0.00000 -0.00004 -0.00004 1.53268 D53 -1.21994 0.00000 0.00000 -0.00003 -0.00003 -1.21997 D54 -3.02481 0.00000 0.00000 -0.00005 -0.00005 -3.02485 D55 -2.93482 0.00000 0.00000 0.00000 0.00000 -2.93482 D56 -2.73719 0.00000 0.00000 -0.00015 -0.00015 -2.73734 D57 0.79333 0.00000 0.00000 -0.00014 -0.00014 0.79318 D58 -1.01154 0.00000 0.00000 -0.00016 -0.00016 -1.01169 D59 -0.92155 0.00000 0.00000 -0.00011 -0.00011 -0.92166 D60 -1.49462 0.00000 0.00000 -0.00004 -0.00004 -1.49466 D61 -0.89610 0.00000 0.00000 -0.00001 -0.00001 -0.89611 D62 -1.45753 0.00000 0.00000 0.00007 0.00007 -1.45746 D63 -1.83385 0.00000 0.00000 0.00019 0.00019 -1.83366 D64 0.70355 0.00000 0.00000 0.00005 0.00005 0.70359 D65 1.30207 0.00000 0.00000 0.00008 0.00008 1.30215 D66 0.74064 0.00000 0.00000 0.00016 0.00016 0.74079 D67 0.36432 0.00000 0.00000 0.00028 0.00028 0.36460 D68 2.72808 0.00000 0.00000 -0.00004 -0.00004 2.72804 D69 -2.95658 0.00000 0.00000 -0.00001 -0.00001 -2.95660 D70 2.76517 0.00000 0.00000 0.00007 0.00007 2.76524 D71 2.38886 0.00000 0.00000 0.00019 0.00019 2.38904 D72 2.53831 0.00000 0.00000 0.00001 0.00001 2.53832 D73 1.03621 0.00000 0.00000 -0.00009 -0.00009 1.03612 D74 2.97917 0.00000 0.00000 -0.00010 -0.00010 2.97907 D75 0.43051 0.00000 0.00000 0.00004 0.00004 0.43055 D76 -1.07159 0.00000 0.00000 -0.00006 -0.00006 -1.07165 D77 0.87137 0.00000 0.00000 -0.00007 -0.00007 0.87130 D78 -1.62884 0.00000 0.00000 0.00002 0.00002 -1.62882 D79 -3.13094 0.00000 0.00000 -0.00008 -0.00008 -3.13102 D80 -1.18798 0.00000 0.00000 -0.00009 -0.00009 -1.18807 D81 -0.59672 0.00000 0.00000 -0.00007 -0.00007 -0.59679 D82 1.24674 0.00000 0.00000 -0.00015 -0.00015 1.24659 D83 -1.37890 0.00000 0.00000 -0.00016 -0.00016 -1.37906 D84 -2.97911 0.00000 0.00000 0.00012 0.00012 -2.97899 D85 -1.13565 0.00000 0.00000 0.00004 0.00004 -1.13561 D86 2.52189 0.00000 0.00000 0.00003 0.00003 2.52193 D87 2.20078 0.00000 0.00000 0.00014 0.00014 2.20092 D88 -2.23895 0.00000 0.00000 0.00006 0.00006 -2.23889 D89 1.41859 0.00000 0.00000 0.00006 0.00006 1.41865 D90 0.32455 0.00000 0.00000 -0.00012 -0.00012 0.32444 D91 1.12884 0.00000 0.00000 -0.00003 -0.00003 1.12881 D92 2.40072 0.00000 0.00000 0.00002 0.00002 2.40074 D93 -0.00007 0.00000 0.00000 0.00012 0.00012 0.00005 D94 1.85306 0.00000 0.00000 0.00004 0.00004 1.85309 D95 -1.79227 0.00000 0.00000 0.00014 0.00014 -1.79213 D96 -0.84573 0.00000 0.00000 0.00015 0.00015 -0.84557 D97 1.00739 0.00000 0.00000 0.00007 0.00007 1.00747 D98 -2.63793 0.00000 0.00000 0.00017 0.00017 -2.63776 D99 -1.85313 0.00000 0.00000 0.00011 0.00011 -1.85301 D100 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D101 2.63785 0.00000 0.00000 0.00013 0.00013 2.63798 D102 1.79207 0.00000 0.00000 0.00009 0.00009 1.79217 D103 -2.63799 0.00000 0.00000 0.00001 0.00001 -2.63798 D104 -0.00013 0.00000 0.00000 0.00011 0.00011 -0.00002 D105 -1.93922 0.00000 0.00000 -0.00003 -0.00003 -1.93926 D106 1.20533 0.00000 0.00000 -0.00009 -0.00009 1.20525 D107 0.00995 0.00000 0.00000 -0.00004 -0.00004 0.00991 D108 -3.12868 0.00000 0.00000 -0.00010 -0.00010 -3.12877 D109 2.68161 0.00000 0.00000 -0.00001 -0.00001 2.68160 D110 -0.45701 0.00000 0.00000 -0.00007 -0.00007 -0.45708 D111 1.93923 0.00000 0.00000 -0.00003 -0.00003 1.93920 D112 -1.20523 0.00000 0.00000 -0.00006 -0.00006 -1.20530 D113 -0.00995 0.00000 0.00000 -0.00001 -0.00001 -0.00995 D114 3.12878 0.00000 0.00000 -0.00005 -0.00005 3.12873 D115 -2.68151 0.00000 0.00000 -0.00009 -0.00009 -2.68160 D116 0.45722 0.00000 0.00000 -0.00013 -0.00013 0.45709 D117 -1.08260 0.00000 0.00000 0.00005 0.00005 -1.08255 D118 0.01617 0.00000 0.00000 -0.00002 -0.00002 0.01615 D119 2.06126 0.00000 0.00000 0.00008 0.00008 2.06134 D120 -3.12316 0.00000 0.00000 0.00001 0.00001 -3.12315 D121 -0.01618 0.00000 0.00000 0.00004 0.00004 -0.01614 D122 3.12308 0.00000 0.00000 0.00008 0.00008 3.12316 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000472 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-4.121770D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3967 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4897 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1022 -DE/DX = 0.0 ! ! R8 R(3,16) 2.1703 -DE/DX = 0.0 ! ! R9 R(3,23) 2.4234 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5221 -DE/DX = 0.0 ! ! R11 R(4,10) 1.124 -DE/DX = 0.0 ! ! R12 R(4,11) 1.1262 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4897 -DE/DX = 0.0 ! ! R14 R(5,12) 1.1262 -DE/DX = 0.0 ! ! R15 R(5,13) 1.124 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1022 -DE/DX = 0.0 ! ! R17 R(6,15) 2.1704 -DE/DX = 0.0 ! ! R18 R(6,22) 2.4235 -DE/DX = 0.0 ! ! R19 R(13,15) 2.8891 -DE/DX = 0.0 ! ! R20 R(13,18) 2.7578 -DE/DX = 0.0 ! ! R21 R(13,19) 2.4161 -DE/DX = 0.0 ! ! R22 R(13,20) 2.693 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4101 -DE/DX = 0.0 ! ! R24 R(15,19) 1.4882 -DE/DX = 0.0 ! ! R25 R(15,22) 1.0926 -DE/DX = 0.0 ! ! R26 R(16,17) 1.4882 -DE/DX = 0.0 ! ! R27 R(16,23) 1.0926 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4096 -DE/DX = 0.0 ! ! R29 R(17,21) 1.2205 -DE/DX = 0.0 ! ! R30 R(18,19) 1.4096 -DE/DX = 0.0 ! ! R31 R(19,20) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1152 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3954 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7684 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1168 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3943 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7678 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6932 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4838 -DE/DX = 0.0 ! ! A9 A(2,3,16) 92.7388 -DE/DX = 0.0 ! ! A10 A(2,3,23) 82.97 -DE/DX = 0.0 ! ! A11 A(4,3,9) 115.8564 -DE/DX = 0.0 ! ! A12 A(4,3,16) 99.7993 -DE/DX = 0.0 ! ! A13 A(4,3,23) 126.1838 -DE/DX = 0.0 ! ! A14 A(9,3,16) 97.5525 -DE/DX = 0.0 ! ! A15 A(9,3,23) 81.1849 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.5194 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.2451 -DE/DX = 0.0 ! ! A18 A(3,4,11) 107.3157 -DE/DX = 0.0 ! ! A19 A(5,4,10) 110.0243 -DE/DX = 0.0 ! ! A20 A(5,4,11) 109.1568 -DE/DX = 0.0 ! ! A21 A(10,4,11) 106.2842 -DE/DX = 0.0 ! ! A22 A(4,5,6) 113.5149 -DE/DX = 0.0 ! ! A23 A(4,5,12) 109.1556 -DE/DX = 0.0 ! ! A24 A(4,5,13) 110.0224 -DE/DX = 0.0 ! ! A25 A(6,5,12) 107.3178 -DE/DX = 0.0 ! ! A26 A(6,5,13) 110.2452 -DE/DX = 0.0 ! ! A27 A(12,5,13) 106.2905 -DE/DX = 0.0 ! ! A28 A(1,6,5) 119.6962 -DE/DX = 0.0 ! ! A29 A(1,6,14) 120.4819 -DE/DX = 0.0 ! ! A30 A(1,6,15) 92.7352 -DE/DX = 0.0 ! ! A31 A(1,6,22) 82.963 -DE/DX = 0.0 ! ! A32 A(5,6,14) 115.8567 -DE/DX = 0.0 ! ! A33 A(5,6,15) 99.7985 -DE/DX = 0.0 ! ! A34 A(5,6,22) 126.1832 -DE/DX = 0.0 ! ! A35 A(14,6,15) 97.5533 -DE/DX = 0.0 ! ! A36 A(14,6,22) 81.1884 -DE/DX = 0.0 ! ! A37 A(5,13,15) 75.9224 -DE/DX = 0.0 ! ! A38 A(5,13,18) 112.0455 -DE/DX = 0.0 ! ! A39 A(5,13,19) 106.8267 -DE/DX = 0.0 ! ! A40 A(5,13,20) 125.7856 -DE/DX = 0.0 ! ! A41 A(15,13,18) 49.3475 -DE/DX = 0.0 ! ! A42 A(15,13,20) 53.1463 -DE/DX = 0.0 ! ! A43 A(18,13,20) 48.3705 -DE/DX = 0.0 ! ! A44 A(6,15,13) 47.8507 -DE/DX = 0.0 ! ! A45 A(6,15,16) 107.4393 -DE/DX = 0.0 ! ! A46 A(6,15,19) 99.589 -DE/DX = 0.0 ! ! A47 A(13,15,16) 98.7754 -DE/DX = 0.0 ! ! A48 A(13,15,22) 127.6446 -DE/DX = 0.0 ! ! A49 A(16,15,19) 106.9867 -DE/DX = 0.0 ! ! A50 A(16,15,22) 125.9796 -DE/DX = 0.0 ! ! A51 A(19,15,22) 120.4111 -DE/DX = 0.0 ! ! A52 A(3,16,15) 107.4383 -DE/DX = 0.0 ! ! A53 A(3,16,17) 99.5935 -DE/DX = 0.0 ! ! A54 A(15,16,17) 106.9842 -DE/DX = 0.0 ! ! A55 A(15,16,23) 125.9808 -DE/DX = 0.0 ! ! A56 A(17,16,23) 120.4091 -DE/DX = 0.0 ! ! A57 A(16,17,18) 109.0517 -DE/DX = 0.0 ! ! A58 A(16,17,21) 134.8496 -DE/DX = 0.0 ! ! A59 A(18,17,21) 116.0985 -DE/DX = 0.0 ! ! A60 A(13,18,17) 100.8893 -DE/DX = 0.0 ! ! A61 A(17,18,19) 107.917 -DE/DX = 0.0 ! ! A62 A(15,19,18) 109.0516 -DE/DX = 0.0 ! ! A63 A(15,19,20) 134.848 -DE/DX = 0.0 ! ! A64 A(18,19,20) 116.1002 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0007 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.3458 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -170.3476 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.3614 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -168.9643 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -68.5464 -DE/DX = 0.0 ! ! D8 D(2,1,6,22) -93.546 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -155.3292 -DE/DX = 0.0 ! ! D10 D(7,1,6,14) 1.3451 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 101.7629 -DE/DX = 0.0 ! ! D12 D(7,1,6,22) 76.7633 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -34.3597 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 168.9699 -DE/DX = 0.0 ! ! D15 D(1,2,3,16) 68.5506 -DE/DX = 0.0 ! ! D16 D(1,2,3,23) 93.552 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 155.3314 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -1.3389 -DE/DX = 0.0 ! ! D19 D(8,2,3,16) -101.7582 -DE/DX = 0.0 ! ! D20 D(8,2,3,23) -76.7568 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 32.8813 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 156.8369 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) -87.8199 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) -169.4057 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) -45.4501 -DE/DX = 0.0 ! ! D26 D(9,3,4,11) 69.893 -DE/DX = 0.0 ! ! D27 D(16,3,4,5) -65.9953 -DE/DX = 0.0 ! ! D28 D(16,3,4,10) 57.9602 -DE/DX = 0.0 ! ! D29 D(16,3,4,11) 173.3034 -DE/DX = 0.0 ! ! D30 D(23,3,4,5) -71.1553 -DE/DX = 0.0 ! ! D31 D(23,3,4,10) 52.8003 -DE/DX = 0.0 ! ! D32 D(23,3,4,11) 168.1434 -DE/DX = 0.0 ! ! D33 D(2,3,16,15) -59.3631 -DE/DX = 0.0 ! ! D34 D(2,3,16,17) -170.6854 -DE/DX = 0.0 ! ! D35 D(4,3,16,15) 61.4025 -DE/DX = 0.0 ! ! D36 D(4,3,16,17) -49.9199 -DE/DX = 0.0 ! ! D37 D(9,3,16,15) 179.3944 -DE/DX = 0.0 ! ! D38 D(9,3,16,17) 68.0721 -DE/DX = 0.0 ! ! D39 D(3,4,5,6) -0.0019 -DE/DX = 0.0 ! ! D40 D(3,4,5,12) -119.6589 -DE/DX = 0.0 ! ! D41 D(3,4,5,13) 124.0688 -DE/DX = 0.0 ! ! D42 D(10,4,5,6) -124.0775 -DE/DX = 0.0 ! ! D43 D(10,4,5,12) 116.2656 -DE/DX = 0.0 ! ! D44 D(10,4,5,13) -0.0067 -DE/DX = 0.0 ! ! D45 D(11,4,5,6) 119.6561 -DE/DX = 0.0 ! ! D46 D(11,4,5,12) -0.0008 -DE/DX = 0.0 ! ! D47 D(11,4,5,13) -116.2731 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) -32.8798 -DE/DX = 0.0 ! ! D49 D(4,5,6,14) 169.404 -DE/DX = 0.0 ! ! D50 D(4,5,6,15) 65.993 -DE/DX = 0.0 ! ! D51 D(4,5,6,22) 71.1488 -DE/DX = 0.0 ! ! D52 D(12,5,6,1) 87.8185 -DE/DX = 0.0 ! ! D53 D(12,5,6,14) -69.8977 -DE/DX = 0.0 ! ! D54 D(12,5,6,15) -173.3087 -DE/DX = 0.0 ! ! D55 D(12,5,6,22) -168.1528 -DE/DX = 0.0 ! ! D56 D(13,5,6,1) -156.8296 -DE/DX = 0.0 ! ! D57 D(13,5,6,14) 45.4542 -DE/DX = 0.0 ! ! D58 D(13,5,6,15) -57.9568 -DE/DX = 0.0 ! ! D59 D(13,5,6,22) -52.8009 -DE/DX = 0.0 ! ! D60 D(4,5,13,15) -85.6356 -DE/DX = 0.0 ! ! D61 D(4,5,13,18) -51.3428 -DE/DX = 0.0 ! ! D62 D(4,5,13,19) -83.5106 -DE/DX = 0.0 ! ! D63 D(4,5,13,20) -105.0717 -DE/DX = 0.0 ! ! D64 D(6,5,13,15) 40.3103 -DE/DX = 0.0 ! ! D65 D(6,5,13,18) 74.6031 -DE/DX = 0.0 ! ! D66 D(6,5,13,19) 42.4353 -DE/DX = 0.0 ! ! D67 D(6,5,13,20) 20.8741 -DE/DX = 0.0 ! ! D68 D(12,5,13,15) 156.3076 -DE/DX = 0.0 ! ! D69 D(12,5,13,18) -169.3996 -DE/DX = 0.0 ! ! D70 D(12,5,13,19) 158.4326 -DE/DX = 0.0 ! ! D71 D(12,5,13,20) 136.8714 -DE/DX = 0.0 ! ! D72 D(1,6,15,13) 145.4342 -DE/DX = 0.0 ! ! D73 D(1,6,15,16) 59.3702 -DE/DX = 0.0 ! ! D74 D(1,6,15,19) 170.6938 -DE/DX = 0.0 ! ! D75 D(5,6,15,13) 24.6665 -DE/DX = 0.0 ! ! D76 D(5,6,15,16) -61.3975 -DE/DX = 0.0 ! ! D77 D(5,6,15,19) 49.9261 -DE/DX = 0.0 ! ! D78 D(14,6,15,13) -93.3258 -DE/DX = 0.0 ! ! D79 D(14,6,15,16) -179.3898 -DE/DX = 0.0 ! ! D80 D(14,6,15,19) -68.0662 -DE/DX = 0.0 ! ! D81 D(5,13,15,6) -34.1893 -DE/DX = 0.0 ! ! D82 D(5,13,15,16) 71.4329 -DE/DX = 0.0 ! ! D83 D(5,13,15,22) -79.0052 -DE/DX = 0.0 ! ! D84 D(18,13,15,6) -170.6902 -DE/DX = 0.0 ! ! D85 D(18,13,15,16) -65.068 -DE/DX = 0.0 ! ! D86 D(18,13,15,22) 144.4939 -DE/DX = 0.0 ! ! D87 D(20,13,15,6) 126.0954 -DE/DX = 0.0 ! ! D88 D(20,13,15,16) -128.2825 -DE/DX = 0.0 ! ! D89 D(20,13,15,22) 81.2794 -DE/DX = 0.0 ! ! D90 D(5,13,18,17) 18.5954 -DE/DX = 0.0 ! ! D91 D(15,13,18,17) 64.6777 -DE/DX = 0.0 ! ! D92 D(20,13,18,17) 137.5511 -DE/DX = 0.0 ! ! D93 D(6,15,16,3) -0.0037 -DE/DX = 0.0 ! ! D94 D(6,15,16,17) 106.1724 -DE/DX = 0.0 ! ! D95 D(6,15,16,23) -102.6895 -DE/DX = 0.0 ! ! D96 D(13,15,16,3) -48.4567 -DE/DX = 0.0 ! ! D97 D(13,15,16,17) 57.7194 -DE/DX = 0.0 ! ! D98 D(13,15,16,23) -151.1425 -DE/DX = 0.0 ! ! D99 D(19,15,16,3) -106.1763 -DE/DX = 0.0 ! ! D100 D(19,15,16,17) -0.0002 -DE/DX = 0.0 ! ! D101 D(19,15,16,23) 151.1379 -DE/DX = 0.0 ! ! D102 D(22,15,16,3) 102.6783 -DE/DX = 0.0 ! ! D103 D(22,15,16,17) -151.1456 -DE/DX = 0.0 ! ! D104 D(22,15,16,23) -0.0075 -DE/DX = 0.0 ! ! D105 D(6,15,19,18) -111.1092 -DE/DX = 0.0 ! ! D106 D(6,15,19,20) 69.0606 -DE/DX = 0.0 ! ! D107 D(16,15,19,18) 0.5703 -DE/DX = 0.0 ! ! D108 D(16,15,19,20) -179.2599 -DE/DX = 0.0 ! ! D109 D(22,15,19,18) 153.6452 -DE/DX = 0.0 ! ! D110 D(22,15,19,20) -26.185 -DE/DX = 0.0 ! ! D111 D(3,16,17,18) 111.1095 -DE/DX = 0.0 ! ! D112 D(3,16,17,21) -69.0547 -DE/DX = 0.0 ! ! D113 D(15,16,17,18) -0.5699 -DE/DX = 0.0 ! ! D114 D(15,16,17,21) 179.2659 -DE/DX = 0.0 ! ! D115 D(23,16,17,18) -153.6392 -DE/DX = 0.0 ! ! D116 D(23,16,17,21) 26.1967 -DE/DX = 0.0 ! ! D117 D(16,17,18,13) -62.0283 -DE/DX = 0.0 ! ! D118 D(16,17,18,19) 0.9267 -DE/DX = 0.0 ! ! D119 D(21,17,18,13) 118.1013 -DE/DX = 0.0 ! ! D120 D(21,17,18,19) -178.9438 -DE/DX = 0.0 ! ! D121 D(17,18,19,15) -0.9268 -DE/DX = 0.0 ! ! D122 D(17,18,19,20) 178.9392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036741 0.712837 -0.976405 2 6 0 1.415870 -0.501753 -0.400289 3 6 0 0.411650 -1.352143 0.060902 4 6 0 -0.829833 -0.776684 0.649878 5 6 0 -1.243036 0.546889 0.022056 6 6 0 -0.324233 1.005281 -1.057308 7 1 0 1.778262 1.338912 -1.493167 8 1 0 2.459400 -0.843176 -0.458162 9 1 0 0.647232 -2.388280 0.353940 10 1 0 -1.673191 -1.516349 0.578689 11 1 0 -0.638488 -0.620738 1.748658 12 1 0 -1.252347 1.345530 0.815986 13 1 0 -2.295331 0.476527 -0.366746 14 1 0 -0.678128 1.857544 -1.660101 15 6 0 -0.677273 -0.550855 -2.528508 16 6 0 -0.294551 -1.777068 -1.946798 17 6 0 -1.546306 -2.512176 -1.619015 18 8 0 -2.653899 -1.723418 -1.990735 19 6 0 -2.164985 -0.529874 -2.559415 20 8 0 -3.006639 0.260511 -2.955137 21 8 0 -1.802360 -3.598246 -1.124454 22 1 0 -0.100782 0.020130 -3.260193 23 1 0 0.630306 -2.322493 -2.148968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396738 0.000000 3 C 2.393927 1.394388 0.000000 4 C 2.889216 2.494318 1.489740 0.000000 5 C 2.494362 2.889257 2.519090 1.522085 0.000000 6 C 1.394388 2.393905 2.710971 2.519031 1.489748 7 H 1.099485 2.171119 3.394781 3.983786 3.471519 8 H 2.171109 1.099488 2.172960 3.471488 3.983833 9 H 3.396831 2.172246 1.102248 2.206024 3.506918 10 H 3.838139 3.395600 2.154444 1.124021 2.179868 11 H 3.465658 2.975318 2.118080 1.126166 2.170251 12 H 2.975380 3.465712 3.258293 2.170231 1.126161 13 H 3.395619 3.838121 3.294642 2.179850 1.124029 14 H 2.172227 3.396798 3.801521 3.506876 2.206035 15 C 2.635106 2.985460 2.921106 3.190048 2.833814 16 C 2.985570 2.635083 2.170287 2.833729 3.190107 17 C 4.181601 3.781743 2.828673 2.945019 3.484675 18 O 4.537073 4.537070 3.707378 3.346096 3.346066 19 C 3.781706 4.181523 3.765798 3.484696 2.945064 20 O 4.524257 5.163998 4.835478 4.337095 3.472173 21 O 5.164092 4.524345 3.369257 3.472071 4.336989 22 H 2.643764 3.278970 3.629792 4.056486 3.515022 23 H 3.279226 2.643877 2.423410 3.514978 4.056612 6 7 8 9 10 6 C 0.000000 7 H 2.172963 0.000000 8 H 3.394758 2.509322 0.000000 9 H 3.801529 4.310800 2.516110 0.000000 10 H 3.294661 4.935345 4.313528 2.489003 0.000000 11 H 3.258242 4.493366 3.810045 2.592782 1.800433 12 H 2.118111 3.810095 4.493434 4.214644 2.902373 13 H 2.154457 4.313548 4.935326 4.169554 2.291825 14 H 1.102250 2.516088 4.310758 4.882619 4.169591 15 C 2.170398 3.266925 3.769682 3.665917 3.402749 16 C 2.921222 3.769837 3.266870 2.560064 2.889066 17 C 3.765831 5.089152 4.492084 2.952881 2.416127 18 O 3.707349 5.410129 5.410124 4.103292 2.758007 19 C 2.828674 4.492043 5.089043 4.455319 3.326061 20 O 3.369235 5.118162 6.109877 5.596146 4.174116 21 O 4.835477 6.110020 5.118296 3.106471 2.692893 22 H 2.423460 2.896959 3.892455 4.407030 4.423827 23 H 3.630006 3.892784 2.897031 2.503829 3.660065 11 12 13 14 15 11 H 0.000000 12 H 2.261175 0.000000 13 H 2.902422 1.800509 0.000000 14 H 4.214629 2.592854 2.489041 0.000000 15 C 4.277913 3.887495 2.889090 2.560179 0.000000 16 C 3.887388 4.277962 3.402701 3.666024 1.410127 17 C 3.967731 4.571382 3.325893 4.455320 2.330059 18 O 4.388718 4.388675 2.757839 4.103204 2.360330 19 C 4.571427 3.967792 2.416119 2.952842 1.488181 20 O 5.339516 4.298392 2.693027 3.106380 2.503253 21 O 4.298247 5.339358 4.173837 5.596112 3.538895 22 H 5.078231 4.438245 3.660107 2.503940 1.092579 23 H 4.438164 5.078358 4.423820 4.407233 2.234393 16 17 18 19 20 16 C 0.000000 17 C 1.488192 0.000000 18 O 2.360366 1.409637 0.000000 19 C 2.330088 2.279613 1.409603 0.000000 20 O 3.538911 3.406697 2.233937 1.220527 0.000000 21 O 2.503283 1.220534 2.233952 3.406686 4.437532 22 H 2.234384 3.345979 3.342139 2.248228 2.931697 23 H 1.092576 2.248214 3.342144 3.345982 4.533121 21 22 23 21 O 0.000000 22 H 4.533144 0.000000 23 H 2.931730 2.693917 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 2.306676 0.698413 -0.663414 2 6 0 2.306648 -0.698325 -0.663520 3 6 0 1.370608 -1.355502 0.134144 4 6 0 0.965815 -0.761128 1.438823 5 6 0 0.965798 0.760957 1.438960 6 6 0 1.370639 1.355470 0.134350 7 1 0 2.915128 1.254756 -1.390831 8 1 0 2.915073 -1.254565 -1.391043 9 1 0 1.211766 -2.441322 0.030633 10 1 0 -0.044977 -1.146052 1.744696 11 1 0 1.692747 -1.130747 2.215483 12 1 0 1.692712 1.130428 2.215700 13 1 0 -0.045057 1.145773 1.744790 14 1 0 1.211775 2.441297 0.030931 15 6 0 -0.292039 0.705053 -1.099785 16 6 0 -0.292057 -0.705075 -1.099806 17 6 0 -1.425109 -1.139786 -0.238450 18 8 0 -2.077228 0.000052 0.273981 19 6 0 -1.425059 1.139827 -0.238437 20 8 0 -1.885904 2.218804 0.097890 21 8 0 -1.885989 -2.218728 0.097967 22 1 0 0.066213 1.346947 -1.908089 23 1 0 0.066066 -1.346970 -1.908163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201077 0.8808663 0.6754184 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55557 -1.45668 -1.44458 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97165 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83228 -0.81028 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10607 0.11564 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148963 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148965 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080696 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151531 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151511 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080697 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859920 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859925 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861886 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892508 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897101 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897091 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892502 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861889 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205224 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205179 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677302 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.264529 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677295 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263266 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263256 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829381 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829382 Mulliken atomic charges: 1 1 C -0.148963 2 C -0.148965 3 C -0.080696 4 C -0.151531 5 C -0.151511 6 C -0.080697 7 H 0.140080 8 H 0.140075 9 H 0.138114 10 H 0.107492 11 H 0.102899 12 H 0.102909 13 H 0.107498 14 H 0.138111 15 C -0.205224 16 C -0.205179 17 C 0.322698 18 O -0.264529 19 C 0.322705 20 O -0.263266 21 O -0.263256 22 H 0.170619 23 H 0.170618 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008883 2 C -0.008890 3 C 0.057418 4 C 0.058860 5 C 0.058896 6 C 0.057414 15 C -0.034605 16 C -0.034561 17 C 0.322698 18 O -0.264529 19 C 0.322705 20 O -0.263266 21 O -0.263256 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2721 Y= -0.0003 Z= -1.7786 Tot= 5.5640 N-N= 4.705622848947D+02 E-N=-7.441727847918D+02 KE=-1.462535932249D+02 1|1|UNPC-CH-LAPTOP-23|FTS|RAM1|ZDO|C10H10O3|LO07|17-Dec-2009|0||# opt= (calcfc,ts,noeigen) freq am1 geom=connectivity||exo ts 6||0,1|C,1.0367 408677,0.7128371114,-0.9764048662|C,1.4158703602,-0.5017526718,-0.4002 892847|C,0.4116504042,-1.3521425788,0.0609023773|C,-0.8298331815,-0.77 66839934,0.6498779828|C,-1.2430358022,0.546888956,0.0220558217|C,-0.32 42325374,1.0052814146,-1.0573077279|H,1.7782623107,1.338912342,-1.4931 671055|H,2.4594002941,-0.8431764449,-0.458161606|H,0.6472315657,-2.388 2801945,0.3539395764|H,-1.6731905882,-1.5163489179,0.5786885796|H,-0.6 384876729,-0.6207380223,1.7486582824|H,-1.2523469112,1.3455297369,0.81 59856603|H,-2.2953308526,0.4765272885,-0.366745585|H,-0.6781275455,1.8 57544388,-1.6601013861|C,-0.6772726277,-0.5508549141,-2.528507622|C,-0 .2945514235,-1.7770675791,-1.9467981219|C,-1.5463059022,-2.5121758219, -1.6190148014|O,-2.6538989749,-1.723418399,-1.9907351341|C,-2.16498509 12,-0.5298744722,-2.5594145257|O,-3.0066386609,0.260511086,-2.95513728 71|O,-1.8023602487,-3.5982459594,-1.1244540812|H,-0.1007815291,0.02012 96786,-3.2601928312|H,0.630305677,-2.3224928326,-2.1489680646||Version =IA32W-G09RevA.02|State=1-A|HF=-0.0504198|RMSD=4.089e-009|RMSF=8.394e- 006|Dipole=1.9877532,0.8174053,0.4155273|PG=C01 [X(C10H10O3)]||@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 00:07:26 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; -------- exo ts 6 -------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\lo07\My Documents\physical comp lab\exo_ts_6.chk Charge = 0 Multiplicity = 1 C,0,1.0367408677,0.7128371114,-0.9764048662 C,0,1.4158703602,-0.5017526718,-0.4002892847 C,0,0.4116504042,-1.3521425788,0.0609023773 C,0,-0.8298331815,-0.7766839934,0.6498779828 C,0,-1.2430358022,0.546888956,0.0220558217 C,0,-0.3242325374,1.0052814146,-1.0573077279 H,0,1.7782623107,1.338912342,-1.4931671055 H,0,2.4594002941,-0.8431764449,-0.458161606 H,0,0.6472315657,-2.3882801945,0.3539395764 H,0,-1.6731905882,-1.5163489179,0.5786885796 H,0,-0.6384876729,-0.6207380223,1.7486582824 H,0,-1.2523469112,1.3455297369,0.8159856603 H,0,-2.2953308526,0.4765272885,-0.366745585 H,0,-0.6781275455,1.857544388,-1.6601013861 C,0,-0.6772726277,-0.5508549141,-2.528507622 C,0,-0.2945514235,-1.7770675791,-1.9467981219 C,0,-1.5463059022,-2.5121758219,-1.6190148014 O,0,-2.6538989749,-1.723418399,-1.9907351341 C,0,-2.1649850912,-0.5298744722,-2.5594145257 O,0,-3.0066386609,0.260511086,-2.9551372871 O,0,-1.8023602487,-3.5982459594,-1.1244540812 H,0,-0.1007815291,0.0201296786,-3.2601928312 H,0,0.630305677,-2.3224928326,-2.1489680646 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3967 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0995 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4897 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1022 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.1703 calculate D2E/DX2 analytically ! ! R9 R(3,23) 2.4234 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5221 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.124 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.1262 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4897 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.1262 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.124 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.1022 calculate D2E/DX2 analytically ! ! R17 R(6,15) 2.1704 calculate D2E/DX2 analytically ! ! R18 R(6,22) 2.4235 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.8891 calculate D2E/DX2 analytically ! ! R20 R(13,18) 2.7578 calculate D2E/DX2 analytically ! ! R21 R(13,19) 2.4161 calculate D2E/DX2 analytically ! ! R22 R(13,20) 2.693 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.4101 calculate D2E/DX2 analytically ! ! R24 R(15,19) 1.4882 calculate D2E/DX2 analytically ! ! R25 R(15,22) 1.0926 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.4882 calculate D2E/DX2 analytically ! ! R27 R(16,23) 1.0926 calculate D2E/DX2 analytically ! ! R28 R(17,18) 1.4096 calculate D2E/DX2 analytically ! ! R29 R(17,21) 1.2205 calculate D2E/DX2 analytically ! ! R30 R(18,19) 1.4096 calculate D2E/DX2 analytically ! ! R31 R(19,20) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.1152 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.3954 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7684 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.1168 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.3943 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7678 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.6932 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4838 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 92.7388 calculate D2E/DX2 analytically ! ! A10 A(2,3,23) 82.97 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 115.8564 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 99.7993 calculate D2E/DX2 analytically ! ! A13 A(4,3,23) 126.1838 calculate D2E/DX2 analytically ! ! A14 A(9,3,16) 97.5525 calculate D2E/DX2 analytically ! ! A15 A(9,3,23) 81.1849 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.5194 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.2451 calculate D2E/DX2 analytically ! ! A18 A(3,4,11) 107.3157 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 110.0243 calculate D2E/DX2 analytically ! ! A20 A(5,4,11) 109.1568 calculate D2E/DX2 analytically ! ! A21 A(10,4,11) 106.2842 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 113.5149 calculate D2E/DX2 analytically ! ! A23 A(4,5,12) 109.1556 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 110.0224 calculate D2E/DX2 analytically ! ! A25 A(6,5,12) 107.3178 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 110.2452 calculate D2E/DX2 analytically ! ! A27 A(12,5,13) 106.2905 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 119.6962 calculate D2E/DX2 analytically ! ! A29 A(1,6,14) 120.4819 calculate D2E/DX2 analytically ! ! A30 A(1,6,15) 92.7352 calculate D2E/DX2 analytically ! ! A31 A(1,6,22) 82.963 calculate D2E/DX2 analytically ! ! A32 A(5,6,14) 115.8567 calculate D2E/DX2 analytically ! ! A33 A(5,6,15) 99.7985 calculate D2E/DX2 analytically ! ! A34 A(5,6,22) 126.1832 calculate D2E/DX2 analytically ! ! A35 A(14,6,15) 97.5533 calculate D2E/DX2 analytically ! ! A36 A(14,6,22) 81.1884 calculate D2E/DX2 analytically ! ! A37 A(5,13,15) 75.9224 calculate D2E/DX2 analytically ! ! A38 A(5,13,18) 112.0455 calculate D2E/DX2 analytically ! ! A39 A(5,13,19) 106.8267 calculate D2E/DX2 analytically ! ! A40 A(5,13,20) 125.7856 calculate D2E/DX2 analytically ! ! A41 A(15,13,18) 49.3475 calculate D2E/DX2 analytically ! ! A42 A(15,13,20) 53.1463 calculate D2E/DX2 analytically ! ! A43 A(18,13,20) 48.3705 calculate D2E/DX2 analytically ! ! A44 A(6,15,13) 47.8507 calculate D2E/DX2 analytically ! ! A45 A(6,15,16) 107.4393 calculate D2E/DX2 analytically ! ! A46 A(6,15,19) 99.589 calculate D2E/DX2 analytically ! ! A47 A(13,15,16) 98.7754 calculate D2E/DX2 analytically ! ! A48 A(13,15,22) 127.6446 calculate D2E/DX2 analytically ! ! A49 A(16,15,19) 106.9867 calculate D2E/DX2 analytically ! ! A50 A(16,15,22) 125.9796 calculate D2E/DX2 analytically ! ! A51 A(19,15,22) 120.4111 calculate D2E/DX2 analytically ! ! A52 A(3,16,15) 107.4383 calculate D2E/DX2 analytically ! ! A53 A(3,16,17) 99.5935 calculate D2E/DX2 analytically ! ! A54 A(15,16,17) 106.9842 calculate D2E/DX2 analytically ! ! A55 A(15,16,23) 125.9808 calculate D2E/DX2 analytically ! ! A56 A(17,16,23) 120.4091 calculate D2E/DX2 analytically ! ! A57 A(16,17,18) 109.0517 calculate D2E/DX2 analytically ! ! A58 A(16,17,21) 134.8496 calculate D2E/DX2 analytically ! ! A59 A(18,17,21) 116.0985 calculate D2E/DX2 analytically ! ! A60 A(13,18,17) 100.8893 calculate D2E/DX2 analytically ! ! A61 A(17,18,19) 107.917 calculate D2E/DX2 analytically ! ! A62 A(15,19,18) 109.0516 calculate D2E/DX2 analytically ! ! A63 A(15,19,20) 134.848 calculate D2E/DX2 analytically ! ! A64 A(18,19,20) 116.1002 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0007 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.3458 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.3476 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0011 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 34.3614 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) -168.9643 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) -68.5464 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,22) -93.546 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -155.3292 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,14) 1.3451 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) 101.7629 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,22) 76.7633 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -34.3597 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 168.9699 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,16) 68.5506 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,23) 93.552 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 155.3314 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -1.3389 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,16) -101.7582 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,23) -76.7568 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 32.8813 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) 156.8369 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) -87.8199 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) -169.4057 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) -45.4501 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,11) 69.893 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,5) -65.9953 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,10) 57.9602 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,11) 173.3034 calculate D2E/DX2 analytically ! ! D30 D(23,3,4,5) -71.1553 calculate D2E/DX2 analytically ! ! D31 D(23,3,4,10) 52.8003 calculate D2E/DX2 analytically ! ! D32 D(23,3,4,11) 168.1434 calculate D2E/DX2 analytically ! ! D33 D(2,3,16,15) -59.3631 calculate D2E/DX2 analytically ! ! D34 D(2,3,16,17) -170.6854 calculate D2E/DX2 analytically ! ! D35 D(4,3,16,15) 61.4025 calculate D2E/DX2 analytically ! ! D36 D(4,3,16,17) -49.9199 calculate D2E/DX2 analytically ! ! D37 D(9,3,16,15) 179.3944 calculate D2E/DX2 analytically ! ! D38 D(9,3,16,17) 68.0721 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,6) -0.0019 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,12) -119.6589 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,13) 124.0688 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,6) -124.0775 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,12) 116.2656 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,13) -0.0067 calculate D2E/DX2 analytically ! ! D45 D(11,4,5,6) 119.6561 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,12) -0.0008 calculate D2E/DX2 analytically ! ! D47 D(11,4,5,13) -116.2731 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) -32.8798 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,14) 169.404 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,15) 65.993 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,22) 71.1488 calculate D2E/DX2 analytically ! ! D52 D(12,5,6,1) 87.8185 calculate D2E/DX2 analytically ! ! D53 D(12,5,6,14) -69.8977 calculate D2E/DX2 analytically ! ! D54 D(12,5,6,15) -173.3087 calculate D2E/DX2 analytically ! ! D55 D(12,5,6,22) -168.1528 calculate D2E/DX2 analytically ! ! D56 D(13,5,6,1) -156.8296 calculate D2E/DX2 analytically ! ! D57 D(13,5,6,14) 45.4542 calculate D2E/DX2 analytically ! ! D58 D(13,5,6,15) -57.9568 calculate D2E/DX2 analytically ! ! D59 D(13,5,6,22) -52.8009 calculate D2E/DX2 analytically ! ! D60 D(4,5,13,15) -85.6356 calculate D2E/DX2 analytically ! ! D61 D(4,5,13,18) -51.3428 calculate D2E/DX2 analytically ! ! D62 D(4,5,13,19) -83.5106 calculate D2E/DX2 analytically ! ! D63 D(4,5,13,20) -105.0717 calculate D2E/DX2 analytically ! ! D64 D(6,5,13,15) 40.3103 calculate D2E/DX2 analytically ! ! D65 D(6,5,13,18) 74.6031 calculate D2E/DX2 analytically ! ! D66 D(6,5,13,19) 42.4353 calculate D2E/DX2 analytically ! ! D67 D(6,5,13,20) 20.8741 calculate D2E/DX2 analytically ! ! D68 D(12,5,13,15) 156.3076 calculate D2E/DX2 analytically ! ! D69 D(12,5,13,18) -169.3996 calculate D2E/DX2 analytically ! ! D70 D(12,5,13,19) 158.4326 calculate D2E/DX2 analytically ! ! D71 D(12,5,13,20) 136.8714 calculate D2E/DX2 analytically ! ! D72 D(1,6,15,13) 145.4342 calculate D2E/DX2 analytically ! ! D73 D(1,6,15,16) 59.3702 calculate D2E/DX2 analytically ! ! D74 D(1,6,15,19) 170.6938 calculate D2E/DX2 analytically ! ! D75 D(5,6,15,13) 24.6665 calculate D2E/DX2 analytically ! ! D76 D(5,6,15,16) -61.3975 calculate D2E/DX2 analytically ! ! D77 D(5,6,15,19) 49.9261 calculate D2E/DX2 analytically ! ! D78 D(14,6,15,13) -93.3258 calculate D2E/DX2 analytically ! ! D79 D(14,6,15,16) -179.3898 calculate D2E/DX2 analytically ! ! D80 D(14,6,15,19) -68.0662 calculate D2E/DX2 analytically ! ! D81 D(5,13,15,6) -34.1893 calculate D2E/DX2 analytically ! ! D82 D(5,13,15,16) 71.4329 calculate D2E/DX2 analytically ! ! D83 D(5,13,15,22) -79.0052 calculate D2E/DX2 analytically ! ! D84 D(18,13,15,6) -170.6902 calculate D2E/DX2 analytically ! ! D85 D(18,13,15,16) -65.068 calculate D2E/DX2 analytically ! ! D86 D(18,13,15,22) 144.4939 calculate D2E/DX2 analytically ! ! D87 D(20,13,15,6) 126.0954 calculate D2E/DX2 analytically ! ! D88 D(20,13,15,16) -128.2825 calculate D2E/DX2 analytically ! ! D89 D(20,13,15,22) 81.2794 calculate D2E/DX2 analytically ! ! D90 D(5,13,18,17) 18.5954 calculate D2E/DX2 analytically ! ! D91 D(15,13,18,17) 64.6777 calculate D2E/DX2 analytically ! ! D92 D(20,13,18,17) 137.5511 calculate D2E/DX2 analytically ! ! D93 D(6,15,16,3) -0.0037 calculate D2E/DX2 analytically ! ! D94 D(6,15,16,17) 106.1724 calculate D2E/DX2 analytically ! ! D95 D(6,15,16,23) -102.6895 calculate D2E/DX2 analytically ! ! D96 D(13,15,16,3) -48.4567 calculate D2E/DX2 analytically ! ! D97 D(13,15,16,17) 57.7194 calculate D2E/DX2 analytically ! ! D98 D(13,15,16,23) -151.1425 calculate D2E/DX2 analytically ! ! D99 D(19,15,16,3) -106.1763 calculate D2E/DX2 analytically ! ! D100 D(19,15,16,17) -0.0002 calculate D2E/DX2 analytically ! ! D101 D(19,15,16,23) 151.1379 calculate D2E/DX2 analytically ! ! D102 D(22,15,16,3) 102.6783 calculate D2E/DX2 analytically ! ! D103 D(22,15,16,17) -151.1456 calculate D2E/DX2 analytically ! ! D104 D(22,15,16,23) -0.0075 calculate D2E/DX2 analytically ! ! D105 D(6,15,19,18) -111.1092 calculate D2E/DX2 analytically ! ! D106 D(6,15,19,20) 69.0606 calculate D2E/DX2 analytically ! ! D107 D(16,15,19,18) 0.5703 calculate D2E/DX2 analytically ! ! D108 D(16,15,19,20) -179.2599 calculate D2E/DX2 analytically ! ! D109 D(22,15,19,18) 153.6452 calculate D2E/DX2 analytically ! ! D110 D(22,15,19,20) -26.185 calculate D2E/DX2 analytically ! ! D111 D(3,16,17,18) 111.1095 calculate D2E/DX2 analytically ! ! D112 D(3,16,17,21) -69.0547 calculate D2E/DX2 analytically ! ! D113 D(15,16,17,18) -0.5699 calculate D2E/DX2 analytically ! ! D114 D(15,16,17,21) 179.2659 calculate D2E/DX2 analytically ! ! D115 D(23,16,17,18) -153.6392 calculate D2E/DX2 analytically ! ! D116 D(23,16,17,21) 26.1967 calculate D2E/DX2 analytically ! ! D117 D(16,17,18,13) -62.0283 calculate D2E/DX2 analytically ! ! D118 D(16,17,18,19) 0.9267 calculate D2E/DX2 analytically ! ! D119 D(21,17,18,13) 118.1013 calculate D2E/DX2 analytically ! ! D120 D(21,17,18,19) -178.9438 calculate D2E/DX2 analytically ! ! D121 D(17,18,19,15) -0.9268 calculate D2E/DX2 analytically ! ! D122 D(17,18,19,20) 178.9392 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 1.036741 0.712837 -0.976405 2 6 0 1.415870 -0.501753 -0.400289 3 6 0 0.411650 -1.352143 0.060902 4 6 0 -0.829833 -0.776684 0.649878 5 6 0 -1.243036 0.546889 0.022056 6 6 0 -0.324233 1.005281 -1.057308 7 1 0 1.778262 1.338912 -1.493167 8 1 0 2.459400 -0.843176 -0.458162 9 1 0 0.647232 -2.388280 0.353940 10 1 0 -1.673191 -1.516349 0.578689 11 1 0 -0.638488 -0.620738 1.748658 12 1 0 -1.252347 1.345530 0.815986 13 1 0 -2.295331 0.476527 -0.366746 14 1 0 -0.678128 1.857544 -1.660101 15 6 0 -0.677273 -0.550855 -2.528508 16 6 0 -0.294551 -1.777068 -1.946798 17 6 0 -1.546306 -2.512176 -1.619015 18 8 0 -2.653899 -1.723418 -1.990735 19 6 0 -2.164985 -0.529874 -2.559415 20 8 0 -3.006639 0.260511 -2.955137 21 8 0 -1.802360 -3.598246 -1.124454 22 1 0 -0.100782 0.020130 -3.260193 23 1 0 0.630306 -2.322493 -2.148968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396738 0.000000 3 C 2.393927 1.394388 0.000000 4 C 2.889216 2.494318 1.489740 0.000000 5 C 2.494362 2.889257 2.519090 1.522085 0.000000 6 C 1.394388 2.393905 2.710971 2.519031 1.489748 7 H 1.099485 2.171119 3.394781 3.983786 3.471519 8 H 2.171109 1.099488 2.172960 3.471488 3.983833 9 H 3.396831 2.172246 1.102248 2.206024 3.506918 10 H 3.838139 3.395600 2.154444 1.124021 2.179868 11 H 3.465658 2.975318 2.118080 1.126166 2.170251 12 H 2.975380 3.465712 3.258293 2.170231 1.126161 13 H 3.395619 3.838121 3.294642 2.179850 1.124029 14 H 2.172227 3.396798 3.801521 3.506876 2.206035 15 C 2.635106 2.985460 2.921106 3.190048 2.833814 16 C 2.985570 2.635083 2.170287 2.833729 3.190107 17 C 4.181601 3.781743 2.828673 2.945019 3.484675 18 O 4.537073 4.537070 3.707378 3.346096 3.346066 19 C 3.781706 4.181523 3.765798 3.484696 2.945064 20 O 4.524257 5.163998 4.835478 4.337095 3.472173 21 O 5.164092 4.524345 3.369257 3.472071 4.336989 22 H 2.643764 3.278970 3.629792 4.056486 3.515022 23 H 3.279226 2.643877 2.423410 3.514978 4.056612 6 7 8 9 10 6 C 0.000000 7 H 2.172963 0.000000 8 H 3.394758 2.509322 0.000000 9 H 3.801529 4.310800 2.516110 0.000000 10 H 3.294661 4.935345 4.313528 2.489003 0.000000 11 H 3.258242 4.493366 3.810045 2.592782 1.800433 12 H 2.118111 3.810095 4.493434 4.214644 2.902373 13 H 2.154457 4.313548 4.935326 4.169554 2.291825 14 H 1.102250 2.516088 4.310758 4.882619 4.169591 15 C 2.170398 3.266925 3.769682 3.665917 3.402749 16 C 2.921222 3.769837 3.266870 2.560064 2.889066 17 C 3.765831 5.089152 4.492084 2.952881 2.416127 18 O 3.707349 5.410129 5.410124 4.103292 2.758007 19 C 2.828674 4.492043 5.089043 4.455319 3.326061 20 O 3.369235 5.118162 6.109877 5.596146 4.174116 21 O 4.835477 6.110020 5.118296 3.106471 2.692893 22 H 2.423460 2.896959 3.892455 4.407030 4.423827 23 H 3.630006 3.892784 2.897031 2.503829 3.660065 11 12 13 14 15 11 H 0.000000 12 H 2.261175 0.000000 13 H 2.902422 1.800509 0.000000 14 H 4.214629 2.592854 2.489041 0.000000 15 C 4.277913 3.887495 2.889090 2.560179 0.000000 16 C 3.887388 4.277962 3.402701 3.666024 1.410127 17 C 3.967731 4.571382 3.325893 4.455320 2.330059 18 O 4.388718 4.388675 2.757839 4.103204 2.360330 19 C 4.571427 3.967792 2.416119 2.952842 1.488181 20 O 5.339516 4.298392 2.693027 3.106380 2.503253 21 O 4.298247 5.339358 4.173837 5.596112 3.538895 22 H 5.078231 4.438245 3.660107 2.503940 1.092579 23 H 4.438164 5.078358 4.423820 4.407233 2.234393 16 17 18 19 20 16 C 0.000000 17 C 1.488192 0.000000 18 O 2.360366 1.409637 0.000000 19 C 2.330088 2.279613 1.409603 0.000000 20 O 3.538911 3.406697 2.233937 1.220527 0.000000 21 O 2.503283 1.220534 2.233952 3.406686 4.437532 22 H 2.234384 3.345979 3.342139 2.248228 2.931697 23 H 1.092576 2.248214 3.342144 3.345982 4.533121 21 22 23 21 O 0.000000 22 H 4.533144 0.000000 23 H 2.931730 2.693917 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 2.306676 0.698413 -0.663414 2 6 0 2.306648 -0.698325 -0.663520 3 6 0 1.370608 -1.355502 0.134144 4 6 0 0.965815 -0.761128 1.438823 5 6 0 0.965798 0.760957 1.438960 6 6 0 1.370639 1.355470 0.134350 7 1 0 2.915128 1.254756 -1.390831 8 1 0 2.915073 -1.254565 -1.391043 9 1 0 1.211766 -2.441322 0.030633 10 1 0 -0.044977 -1.146052 1.744696 11 1 0 1.692747 -1.130747 2.215483 12 1 0 1.692712 1.130428 2.215700 13 1 0 -0.045057 1.145773 1.744790 14 1 0 1.211775 2.441297 0.030931 15 6 0 -0.292039 0.705053 -1.099785 16 6 0 -0.292057 -0.705075 -1.099806 17 6 0 -1.425109 -1.139786 -0.238450 18 8 0 -2.077228 0.000052 0.273981 19 6 0 -1.425059 1.139827 -0.238437 20 8 0 -1.885904 2.218804 0.097890 21 8 0 -1.885989 -2.218728 0.097967 22 1 0 0.066213 1.346947 -1.908089 23 1 0 0.066066 -1.346970 -1.908163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201077 0.8808663 0.6754184 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5622848947 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: C:\Documents and Settings\lo07\My Documents\physical comp lab\exo_ts_6.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198472794E-01 A.U. after 2 cycles Convg = 0.1114D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.30D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.70D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55557 -1.45668 -1.44458 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97165 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83228 -0.81028 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10607 0.11564 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148964 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148965 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080696 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151531 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151511 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080697 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859920 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859925 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861886 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892508 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897101 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897091 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892502 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861889 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205224 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205179 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677302 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.264529 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677295 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263266 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263256 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829381 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829382 Mulliken atomic charges: 1 1 C -0.148964 2 C -0.148965 3 C -0.080696 4 C -0.151531 5 C -0.151511 6 C -0.080697 7 H 0.140080 8 H 0.140075 9 H 0.138114 10 H 0.107492 11 H 0.102899 12 H 0.102909 13 H 0.107498 14 H 0.138111 15 C -0.205224 16 C -0.205179 17 C 0.322698 18 O -0.264529 19 C 0.322705 20 O -0.263266 21 O -0.263256 22 H 0.170619 23 H 0.170618 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008883 2 C -0.008890 3 C 0.057418 4 C 0.058860 5 C 0.058896 6 C 0.057414 15 C -0.034605 16 C -0.034561 17 C 0.322698 18 O -0.264529 19 C 0.322705 20 O -0.263266 21 O -0.263256 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157089 2 C -0.157069 3 C -0.119411 4 C -0.063193 5 C -0.063183 6 C -0.119342 7 H 0.140658 8 H 0.140650 9 H 0.098364 10 H 0.057110 11 H 0.058143 12 H 0.058153 13 H 0.057111 14 H 0.098347 15 C -0.136180 16 C -0.136058 17 C 1.154977 18 O -0.819615 19 C 1.155039 20 O -0.718173 21 O -0.718150 22 H 0.094449 23 H 0.094444 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016431 2 C -0.016419 3 C -0.021047 4 C 0.052060 5 C 0.052081 6 C -0.020995 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.041731 16 C -0.041615 17 C 1.154977 18 O -0.819615 19 C 1.155039 20 O -0.718173 21 O -0.718150 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2721 Y= -0.0003 Z= -1.7786 Tot= 5.5640 N-N= 4.705622848947D+02 E-N=-7.441727847713D+02 KE=-1.462535932389D+02 Exact polarizability: 112.814 0.000 122.734 -7.065 0.001 70.263 Approx polarizability: 87.618 0.000 117.863 -8.102 0.002 51.674 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 --- -812.3264 -2.1256 -1.5913 -0.6140 -0.0047 0.6367 Low frequencies --- 0.8898 60.8200 123.8599 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3308138 16.5344051 8.9836804 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 -- -812.3264 60.8200 123.8599 Red. masses -- 7.0433 4.4896 7.1633 Frc consts -- 2.7384 0.0098 0.0647 IR Inten -- 96.8483 0.5531 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 2 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 3 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 4 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 5 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.05 0.04 0.00 6 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 7 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 8 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 9 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 10 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 11 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 12 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 13 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 14 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 15 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 16 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 17 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 18 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 19 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 20 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 21 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 22 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 23 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 4 5 6 A A A Frequencies -- 139.2188 167.4738 218.9062 Red. masses -- 8.3686 14.3924 4.4382 Frc consts -- 0.0956 0.2378 0.1253 IR Inten -- 4.1532 0.3648 0.2172 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 2 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 4 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 5 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 6 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 7 1 0.04 0.00 -0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 8 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 9 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 10 1 0.24 0.01 0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 11 1 0.26 -0.01 0.02 -0.10 0.00 0.00 0.24 0.18 0.11 12 1 0.26 0.01 0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 13 1 0.24 -0.01 0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 14 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 15 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 16 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 17 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 0.07 -0.03 18 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 19 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 0.07 0.03 20 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 21 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 22 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 23 1 0.04 0.01 0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 7 8 9 A A A Frequencies -- 234.7783 257.8542 359.4620 Red. masses -- 3.8327 1.9104 3.0032 Frc consts -- 0.1245 0.0748 0.2286 IR Inten -- 3.3481 0.1314 2.8084 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 2 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 3 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 4 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 5 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 6 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 7 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 8 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 9 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 10 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 11 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 12 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 13 1 -0.15 0.01 -0.26 -0.27 -0.11 -0.28 0.20 0.00 0.24 14 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 15 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 16 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 17 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 18 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 19 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 20 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 21 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 22 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 23 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 10 11 12 A A A Frequencies -- 390.6233 446.5750 500.8180 Red. masses -- 11.0328 7.0431 2.1242 Frc consts -- 0.9919 0.8276 0.3139 IR Inten -- 19.5832 0.0298 0.0482 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.06 0.04 0.00 0.06 0.13 0.02 0.13 2 6 0.06 0.00 0.06 -0.04 0.00 -0.06 -0.13 0.02 -0.13 3 6 -0.04 0.01 -0.05 0.10 -0.01 0.05 0.08 -0.03 0.07 4 6 0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 0.02 5 6 0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 -0.02 6 6 -0.04 -0.01 -0.05 -0.10 -0.01 -0.05 -0.08 -0.03 -0.07 7 1 0.15 0.00 0.13 0.14 0.04 0.18 0.42 0.06 0.40 8 1 0.15 0.00 0.13 -0.14 0.04 -0.18 -0.42 0.06 -0.40 9 1 -0.12 0.03 -0.10 0.02 0.01 0.05 0.10 -0.03 0.08 10 1 0.06 -0.01 0.05 0.05 0.03 -0.05 -0.08 0.04 -0.11 11 1 0.10 0.01 -0.08 0.04 0.14 0.04 -0.17 -0.01 0.16 12 1 0.10 -0.01 -0.08 -0.04 0.14 -0.04 0.17 -0.01 -0.16 13 1 0.06 0.01 0.05 -0.05 0.03 0.05 0.08 0.04 0.11 14 1 -0.12 -0.03 -0.10 -0.02 0.01 -0.05 -0.10 -0.03 -0.08 15 6 -0.16 -0.02 0.10 0.21 0.02 0.29 0.00 -0.01 -0.04 16 6 -0.16 0.02 0.10 -0.21 0.02 -0.29 0.00 -0.01 0.04 17 6 -0.13 0.01 0.12 -0.14 -0.07 -0.26 0.01 0.02 0.04 18 8 -0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 19 6 -0.13 -0.01 0.12 0.14 -0.07 0.26 -0.01 0.02 -0.04 20 8 0.31 0.28 -0.25 0.02 0.01 -0.15 -0.02 -0.01 0.03 21 8 0.31 -0.28 -0.25 -0.02 0.01 0.15 0.02 -0.01 -0.03 22 1 -0.20 0.02 0.12 0.10 0.17 0.34 -0.02 -0.07 -0.09 23 1 -0.20 -0.02 0.12 -0.10 0.17 -0.34 0.02 -0.07 0.09 13 14 15 A A A Frequencies -- 554.9243 581.9337 601.5180 Red. masses -- 6.2297 5.5741 5.5637 Frc consts -- 1.1303 1.1122 1.1861 IR Inten -- 17.4600 0.4701 1.3399 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.00 0.12 0.18 -0.16 0.14 -0.02 -0.16 2 6 -0.05 0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 3 6 -0.01 0.00 0.03 -0.10 0.07 0.12 0.03 0.31 0.04 4 6 -0.02 -0.05 0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 5 6 0.02 -0.05 -0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 6 6 0.01 0.00 -0.03 0.10 0.07 -0.12 0.03 -0.31 0.04 7 1 0.15 0.00 0.08 0.19 0.03 -0.21 -0.03 0.19 -0.13 8 1 -0.15 0.00 -0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 9 1 -0.01 0.01 -0.02 0.01 0.07 -0.10 0.03 0.30 0.06 10 1 -0.03 -0.02 0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 11 1 -0.05 -0.05 0.07 0.01 -0.14 0.19 -0.22 -0.13 0.24 12 1 0.05 -0.05 -0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 13 1 0.03 -0.02 -0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 14 1 0.01 0.01 0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 15 6 -0.19 0.14 0.01 0.06 -0.01 0.02 -0.04 0.01 -0.04 16 6 0.19 0.14 -0.01 -0.06 -0.01 -0.02 -0.04 -0.01 -0.04 17 6 0.23 -0.13 -0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 18 8 0.00 -0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 19 6 -0.23 -0.13 0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 20 8 0.18 0.10 -0.10 -0.02 -0.02 0.00 0.02 0.01 0.02 21 8 -0.18 0.10 0.10 0.02 -0.02 0.00 0.02 -0.01 0.02 22 1 -0.35 0.34 0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 23 1 0.35 0.34 -0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 16 17 18 A A A Frequencies -- 674.2333 698.1015 734.5240 Red. masses -- 6.7830 12.1766 6.0656 Frc consts -- 1.8167 3.4963 1.9281 IR Inten -- 9.2671 0.8738 4.8161 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 3 6 -0.02 0.13 -0.02 0.01 0.02 0.00 0.04 0.00 0.02 4 6 -0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 5 6 -0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 6 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 -0.02 7 1 -0.07 0.06 -0.07 0.02 0.01 0.01 -0.03 0.00 -0.03 8 1 -0.07 -0.06 -0.07 0.02 -0.01 0.01 0.03 0.00 0.03 9 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 -0.12 0.04 -0.10 10 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 11 1 0.05 0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 12 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 13 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 14 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 0.12 0.04 0.10 15 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 0.23 0.20 0.07 16 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 -0.23 0.20 -0.07 17 6 0.27 0.03 0.33 0.05 -0.39 0.04 0.09 -0.06 0.30 18 8 -0.13 0.00 -0.16 0.31 0.00 -0.27 0.00 -0.03 0.00 19 6 0.27 -0.03 0.33 0.05 0.39 0.04 -0.09 -0.06 -0.30 20 8 -0.05 -0.05 -0.08 -0.13 0.37 0.07 0.09 -0.11 0.02 21 8 -0.05 0.05 -0.08 -0.13 -0.38 0.07 -0.09 -0.11 -0.02 22 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 0.42 0.22 0.16 23 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 -0.42 0.22 -0.16 19 20 21 A A A Frequencies -- 771.5557 802.3603 819.7975 Red. masses -- 5.8260 1.1456 1.2139 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5758 72.0876 0.3734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 2 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 3 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 4 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 5 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 6 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 7 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.03 0.04 8 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.03 0.04 9 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 10 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 11 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 12 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 13 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 14 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 15 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 16 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 17 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 18 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 19 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 20 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 23 1 0.24 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 22 23 24 A A A Frequencies -- 877.6063 891.9330 971.0836 Red. masses -- 1.5091 1.1532 1.4851 Frc consts -- 0.6848 0.5405 0.8251 IR Inten -- 1.2848 13.6332 1.0173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.02 0.05 -0.01 0.04 0.00 0.03 -0.09 2 6 0.08 -0.04 -0.02 0.05 0.01 0.04 0.00 0.03 0.09 3 6 0.03 0.08 0.01 0.01 -0.02 0.01 0.01 -0.05 0.01 4 6 0.03 -0.02 0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.07 5 6 -0.03 -0.02 -0.06 -0.02 0.01 0.00 0.02 0.02 0.07 6 6 -0.03 0.08 -0.01 0.01 0.02 0.01 -0.01 -0.05 -0.01 7 1 0.05 -0.01 0.15 -0.29 -0.06 -0.28 0.25 0.03 0.13 8 1 -0.05 -0.01 -0.15 -0.29 0.06 -0.28 -0.25 0.03 -0.13 9 1 -0.51 0.18 -0.28 0.24 -0.06 0.09 -0.18 -0.01 -0.15 10 1 -0.03 -0.03 -0.11 0.04 -0.08 0.07 0.02 0.02 0.05 11 1 -0.14 -0.03 0.19 0.06 0.09 -0.02 0.11 0.00 -0.18 12 1 0.14 -0.03 -0.19 0.06 -0.09 -0.02 -0.11 0.00 0.18 13 1 0.03 -0.03 0.11 0.04 0.08 0.07 -0.02 0.02 -0.05 14 1 0.51 0.18 0.28 0.24 0.06 0.09 0.18 -0.01 0.15 15 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 0.01 0.02 16 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 0.01 -0.02 17 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.01 20 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 1 -0.02 -0.07 -0.02 -0.38 -0.09 -0.28 -0.41 -0.16 -0.32 23 1 0.02 -0.07 0.02 -0.38 0.09 -0.28 0.41 -0.16 0.32 25 26 27 A A A Frequencies -- 976.7670 984.8480 996.8670 Red. masses -- 1.3221 1.4603 2.0539 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0540 2.7341 0.1074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 2 6 -0.02 0.00 -0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 3 6 0.07 -0.04 0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 4 6 -0.03 -0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 5 6 -0.03 0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 6 6 0.07 0.04 0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 7 1 0.20 0.00 0.14 -0.41 -0.04 -0.39 0.02 -0.11 0.11 8 1 0.20 0.00 0.13 0.41 -0.04 0.39 -0.02 -0.11 -0.11 9 1 -0.37 0.05 -0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 10 1 0.04 -0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 11 1 0.03 0.15 0.06 -0.03 -0.01 0.04 0.08 -0.14 -0.13 12 1 0.03 -0.15 0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 13 1 0.04 0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 14 1 -0.37 -0.05 -0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 15 6 0.01 0.00 0.03 0.04 0.00 0.01 0.05 0.01 0.04 16 6 0.01 0.00 0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 17 6 -0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.01 18 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 20 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.26 -0.17 -0.23 -0.24 -0.13 -0.22 -0.29 -0.11 -0.22 23 1 -0.26 0.17 -0.23 0.24 -0.13 0.22 0.29 -0.11 0.22 28 29 30 A A A Frequencies -- 1059.1572 1063.8692 1069.0117 Red. masses -- 1.6384 2.0730 2.1175 Frc consts -- 1.0829 1.3823 1.4257 IR Inten -- 0.0558 1.9127 19.0016 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 2 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 3 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 4 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 5 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 6 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 7 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 8 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 9 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 10 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 11 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 12 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 13 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 14 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 15 6 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.08 -0.03 0.08 16 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 17 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 18 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 19 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 20 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 21 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 22 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 23 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 31 32 33 A A A Frequencies -- 1095.9769 1099.6025 1101.8622 Red. masses -- 1.1724 5.1575 1.6993 Frc consts -- 0.8297 3.6742 1.2155 IR Inten -- 3.2201 2.8496 9.3797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 2 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 3 6 0.01 -0.01 0.02 0.01 -0.02 0.02 0.06 0.08 0.08 4 6 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 5 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 6 6 0.01 0.01 0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 7 1 0.01 0.00 0.01 0.02 0.03 0.02 0.15 -0.36 -0.20 8 1 0.01 0.00 0.01 0.01 -0.03 0.02 -0.15 -0.36 0.20 9 1 -0.13 0.01 0.04 -0.15 0.00 0.09 -0.15 0.11 0.02 10 1 0.02 -0.03 -0.03 0.01 0.00 -0.01 0.07 -0.26 -0.12 11 1 -0.01 0.11 0.04 0.00 0.10 0.04 0.12 -0.17 -0.27 12 1 -0.01 -0.11 0.04 0.00 -0.10 0.04 -0.12 -0.17 0.27 13 1 0.02 0.03 -0.03 0.01 0.00 -0.01 -0.07 -0.26 0.12 14 1 -0.13 -0.01 0.04 -0.15 0.00 0.09 0.15 0.11 -0.02 15 6 0.05 0.03 -0.03 0.23 0.01 -0.20 -0.04 -0.02 -0.01 16 6 0.05 -0.03 -0.03 0.23 -0.01 -0.20 0.03 -0.02 0.01 17 6 -0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 -0.01 0.00 18 8 0.02 0.00 -0.01 -0.23 0.00 0.17 0.00 0.03 0.00 19 6 -0.03 0.00 0.00 -0.01 0.07 0.04 0.00 -0.01 0.00 20 8 -0.01 0.03 0.01 -0.07 0.13 0.04 0.00 -0.01 0.00 21 8 -0.01 -0.03 0.01 -0.06 -0.13 0.04 0.00 -0.01 0.00 22 1 -0.32 0.56 0.22 0.36 -0.22 -0.33 0.11 0.09 0.14 23 1 -0.32 -0.56 0.22 0.36 0.22 -0.33 -0.11 0.09 -0.14 34 35 36 A A A Frequencies -- 1160.6377 1167.5050 1182.3638 Red. masses -- 1.1602 1.1564 1.2248 Frc consts -- 0.9208 0.9287 1.0088 IR Inten -- 1.3450 3.2265 0.6748 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 2 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 3 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 4 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 5 6 -0.05 0.00 0.02 0.08 0.00 0.02 0.01 0.02 -0.05 6 6 0.03 0.03 0.01 0.01 0.00 0.01 0.02 -0.04 0.04 7 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 8 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 9 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 10 1 -0.09 0.35 0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 11 1 0.09 -0.39 -0.29 -0.01 0.51 0.17 0.05 -0.10 -0.12 12 1 0.09 0.38 -0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 13 1 -0.09 -0.35 0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 14 1 -0.12 0.02 0.08 -0.06 0.00 0.12 0.20 -0.05 -0.38 15 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 16 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 19 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.09 0.03 -0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 23 1 -0.09 -0.03 -0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 37 38 39 A A A Frequencies -- 1198.7230 1203.1005 1208.3082 Red. masses -- 1.4724 1.5016 2.0373 Frc consts -- 1.2465 1.2806 1.7525 IR Inten -- 91.2629 0.8605 163.5426 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 2 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 3 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 4 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 5 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -0.01 0.01 6 6 -0.01 0.01 0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 7 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.25 0.09 8 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.25 -0.09 9 1 0.31 0.01 -0.47 -0.11 -0.10 0.21 -0.25 -0.01 0.42 10 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 11 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 12 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 13 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 14 1 -0.31 0.01 0.47 -0.11 0.10 0.22 0.25 -0.01 -0.42 15 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 16 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 17 6 0.05 -0.06 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 18 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 19 6 -0.05 -0.06 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 20 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 21 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 22 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 23 1 -0.11 -0.12 0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 40 41 42 A A A Frequencies -- 1242.7683 1304.0037 1335.8923 Red. masses -- 1.1072 2.6351 1.3208 Frc consts -- 1.0075 2.6400 1.3887 IR Inten -- 3.2017 0.0558 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 2 6 0.02 0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 3 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 4 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 5 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 6 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 7 1 0.03 -0.04 -0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 8 1 0.03 0.04 -0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 9 1 0.12 -0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 10 1 -0.06 0.40 0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 11 1 -0.07 0.36 0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 12 1 -0.07 -0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 13 1 -0.06 -0.40 0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 14 1 0.12 0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 0.31 15 6 -0.01 0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 16 6 -0.01 -0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 17 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 22 1 0.05 0.00 0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 23 1 0.05 0.00 0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 43 44 45 A A A Frequencies -- 1391.5812 1401.5511 1409.4390 Red. masses -- 8.1492 1.1167 3.5033 Frc consts -- 9.2978 1.2924 4.1004 IR Inten -- 220.4375 5.3857 1.5254 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 2 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 3 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 4 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 5 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 6 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 7 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 8 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 9 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 10 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 11 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.07 -0.19 -0.18 12 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.07 0.19 -0.19 13 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 14 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 15 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 23 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 46 47 48 A A A Frequencies -- 1415.2117 1442.4337 1470.7001 Red. masses -- 1.1210 2.2878 6.0532 Frc consts -- 1.3229 2.8046 7.7140 IR Inten -- 3.2398 2.8756 95.6297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.03 -0.05 -0.02 0.07 -0.15 -0.06 2 6 -0.01 0.01 0.01 -0.03 -0.05 0.02 0.07 0.15 -0.06 3 6 0.00 0.01 0.00 -0.02 0.08 0.08 -0.02 -0.06 0.18 4 6 0.01 0.04 -0.05 0.05 -0.10 -0.17 0.00 0.01 -0.06 5 6 0.01 -0.04 -0.05 -0.05 -0.10 0.17 0.00 -0.01 -0.06 6 6 0.00 -0.01 0.00 0.02 0.07 -0.08 -0.02 0.06 0.18 7 1 -0.01 0.00 0.01 -0.11 0.23 0.07 -0.01 -0.06 -0.06 8 1 -0.01 0.00 0.01 0.11 0.23 -0.07 -0.01 0.06 -0.06 9 1 0.00 0.01 -0.01 0.05 0.07 -0.02 -0.13 -0.01 -0.11 10 1 0.23 -0.24 0.40 0.02 0.33 0.32 0.02 -0.11 -0.08 11 1 -0.35 -0.25 0.19 -0.15 0.28 0.23 0.04 -0.19 -0.17 12 1 -0.35 0.25 0.19 0.15 0.28 -0.23 0.04 0.19 -0.17 13 1 0.23 0.23 0.40 -0.02 0.33 -0.32 0.02 0.11 -0.08 14 1 0.00 -0.01 -0.01 -0.05 0.07 0.02 -0.13 0.01 -0.11 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 17 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 18 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 19 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 22 1 -0.02 0.01 0.01 0.02 0.00 0.01 0.37 0.07 -0.07 23 1 -0.02 -0.01 0.01 -0.02 0.00 -0.01 0.37 -0.07 -0.07 49 50 51 A A A Frequencies -- 1544.1708 1665.7050 1691.7437 Red. masses -- 4.5795 9.5867 8.3911 Frc consts -- 6.4336 15.6717 14.1495 IR Inten -- 1.9059 14.3415 17.1333 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 2 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 3 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 4 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 5 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 6 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 0.26 -0.13 -0.31 7 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 8 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 9 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 10 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 11 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 12 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 13 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 14 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 15 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 16 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 17 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 22 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 23 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6725 2176.0524 2980.7268 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1415 35.9087 5.6898 IR Inten -- 632.3383 202.3592 0.0429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 10 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 11 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 -0.18 0.38 12 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 13 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 14 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 15 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 16 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 17 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 20 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 21 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 22 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4041 3071.9132 3073.1510 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8260 5.8519 IR Inten -- 17.1022 11.7084 4.7091 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 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 5 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.38 0.16 -0.14 0.49 0.18 -0.13 0.50 0.18 -0.14 11 1 0.34 -0.19 0.39 -0.29 0.13 -0.29 -0.31 0.14 -0.31 12 1 0.34 0.19 0.39 -0.30 -0.14 -0.30 0.30 0.14 0.30 13 1 0.38 -0.16 -0.14 0.51 -0.18 -0.14 -0.48 0.17 0.13 14 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3165.2107 3166.3782 3186.6658 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6909 4.6750 32.5322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.03 -0.04 2 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.03 0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 7 1 -0.06 -0.06 0.07 0.08 0.08 -0.10 -0.39 -0.35 0.46 8 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 0.39 -0.35 -0.46 9 1 0.10 0.68 0.07 0.10 0.68 0.07 -0.02 -0.11 -0.01 10 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 1 -0.10 0.69 -0.07 0.10 -0.67 0.07 0.02 -0.11 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 23 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8674 3224.5090 3230.6044 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2457 46.3189 82.8235 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.38 -0.35 0.45 0.00 0.00 0.00 0.01 0.01 -0.01 8 1 -0.38 0.35 0.45 0.00 0.00 0.00 0.01 -0.01 -0.01 9 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 16 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.02 -0.02 -0.24 -0.42 0.52 0.23 0.41 -0.52 23 1 0.01 -0.02 -0.02 0.24 -0.41 -0.52 0.23 -0.41 -0.52 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.165552048.825252672.03424 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 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) 0.05856 0.04227 0.03241 Rotational constants (GHZ): 1.22011 0.88087 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486508.8 (Joules/Mol) 116.27839 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.51 178.21 200.30 240.96 314.96 (Kelvin) 337.79 370.99 517.19 562.02 642.52 720.56 798.41 837.27 865.45 970.07 1004.41 1056.81 1110.10 1154.42 1179.50 1262.68 1283.29 1397.17 1405.35 1416.97 1434.27 1523.89 1530.67 1538.07 1576.86 1582.08 1585.33 1669.90 1679.78 1701.16 1724.69 1730.99 1738.48 1788.06 1876.17 1922.05 2002.17 2016.52 2027.87 2036.17 2075.34 2116.01 2221.71 2396.57 2434.04 3019.52 3130.85 4288.60 4321.22 4419.79 4421.57 4554.03 4555.71 4584.90 4599.57 4639.34 4648.11 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134882 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145827 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.307 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.777 33.279 26.397 Vibration 1 0.597 1.973 4.430 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.464 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.749 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165036D-68 -68.782420 -158.377375 Total V=0 0.281922D+17 16.450129 37.877822 Vib (Bot) 0.173475D-82 -82.760764 -190.563702 Vib (Bot) 1 0.339498D+01 0.530838 1.222299 Vib (Bot) 2 0.164841D+01 0.217066 0.499812 Vib (Bot) 3 0.146085D+01 0.164607 0.379022 Vib (Bot) 4 0.120431D+01 0.080740 0.185910 Vib (Bot) 5 0.904014D+00 -0.043825 -0.100911 Vib (Bot) 6 0.837143D+00 -0.077200 -0.177760 Vib (Bot) 7 0.754054D+00 -0.122598 -0.282291 Vib (Bot) 8 0.510085D+00 -0.292357 -0.673177 Vib (Bot) 9 0.459397D+00 -0.337812 -0.777841 Vib (Bot) 10 0.385071D+00 -0.414459 -0.954328 Vib (Bot) 11 0.327931D+00 -0.484217 -1.114952 Vib (Bot) 12 0.281462D+00 -0.550581 -1.267759 Vib (Bot) 13 0.261348D+00 -0.582782 -1.341904 Vib (Bot) 14 0.247851D+00 -0.605810 -1.394929 Vib (V=0) 0.296336D+03 2.471785 5.691495 Vib (V=0) 1 0.393160D+01 0.594570 1.369048 Vib (V=0) 2 0.222257D+01 0.346856 0.798666 Vib (V=0) 3 0.204405D+01 0.310492 0.714934 Vib (V=0) 4 0.180398D+01 0.256232 0.589997 Vib (V=0) 5 0.153307D+01 0.185563 0.427275 Vib (V=0) 6 0.147509D+01 0.168820 0.388722 Vib (V=0) 7 0.140476D+01 0.147603 0.339869 Vib (V=0) 8 0.121427D+01 0.084317 0.194146 Vib (V=0) 9 0.117900D+01 0.071515 0.164669 Vib (V=0) 10 0.113109D+01 0.053499 0.123185 Vib (V=0) 11 0.109795D+01 0.040581 0.093441 Vib (V=0) 12 0.107378D+01 0.030914 0.071183 Vib (V=0) 13 0.106418D+01 0.027016 0.062207 Vib (V=0) 14 0.105806D+01 0.024510 0.056436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101866D+07 6.008028 13.833996 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003920 0.000002576 -0.000001719 2 6 0.000015154 -0.000006575 0.000000824 3 6 0.000001124 -0.000009750 -0.000017154 4 6 -0.000020487 0.000001428 0.000017250 5 6 -0.000002254 -0.000017396 0.000002785 6 6 -0.000003258 0.000001865 -0.000022099 7 1 -0.000000140 0.000001977 -0.000000687 8 1 0.000000273 -0.000001110 0.000002617 9 1 0.000004186 -0.000000259 0.000000913 10 1 -0.000001014 0.000000298 0.000001960 11 1 0.000000920 0.000001863 0.000000587 12 1 -0.000003645 0.000002461 -0.000003025 13 1 0.000004227 0.000008705 0.000007278 14 1 0.000001364 0.000001563 0.000000139 15 6 0.000015288 0.000015924 0.000008694 16 6 -0.000001043 0.000005527 0.000008689 17 6 -0.000000092 -0.000005005 0.000006670 18 8 -0.000006476 -0.000020563 0.000007839 19 6 0.000018101 0.000006051 -0.000009919 20 8 -0.000018182 0.000016794 -0.000005838 21 8 -0.000000343 -0.000003646 -0.000000460 22 1 -0.000001840 -0.000001982 -0.000002352 23 1 0.000002059 -0.000000746 -0.000002991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022099 RMS 0.000008394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020489 RMS 0.000003311 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05344 0.00096 0.00208 0.00477 0.00582 Eigenvalues --- 0.00601 0.00868 0.00980 0.01080 0.01183 Eigenvalues --- 0.01263 0.01501 0.01606 0.01708 0.02082 Eigenvalues --- 0.02173 0.02409 0.02546 0.02765 0.02809 Eigenvalues --- 0.03069 0.03196 0.03337 0.03509 0.03977 Eigenvalues --- 0.04229 0.04665 0.05296 0.05768 0.06685 Eigenvalues --- 0.07375 0.07937 0.08669 0.09746 0.10732 Eigenvalues --- 0.10985 0.11150 0.14350 0.14519 0.20020 Eigenvalues --- 0.23270 0.25695 0.26958 0.28442 0.29526 Eigenvalues --- 0.30538 0.31294 0.31510 0.31996 0.33720 Eigenvalues --- 0.34968 0.35638 0.36212 0.36392 0.36951 Eigenvalues --- 0.38570 0.39496 0.47243 0.52726 0.56890 Eigenvalues --- 0.65592 0.93303 1.177271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R17 R9 R18 D101 1 0.48065 0.43102 0.19722 0.18388 0.16551 D115 D116 D103 D98 D110 1 -0.15163 -0.15139 -0.15016 0.14986 0.14281 Angle between quadratic step and forces= 79.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63945 0.00001 0.00000 0.00004 0.00004 2.63950 R2 2.63501 0.00000 0.00000 -0.00002 -0.00002 2.63499 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.63501 0.00001 0.00000 -0.00002 -0.00002 2.63499 R5 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R6 2.81520 0.00002 0.00000 0.00004 0.00004 2.81524 R7 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R8 4.10125 -0.00001 0.00000 0.00021 0.00021 4.10145 R9 4.57958 0.00000 0.00000 0.00011 0.00011 4.57969 R10 2.87632 0.00000 0.00000 -0.00001 -0.00001 2.87632 R11 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12409 R12 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R13 2.81522 0.00001 0.00000 0.00003 0.00003 2.81524 R14 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R15 2.12411 -0.00001 0.00000 -0.00002 -0.00002 2.12409 R16 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R17 4.10146 -0.00001 0.00000 0.00000 0.00000 4.10145 R18 4.57968 0.00000 0.00000 0.00001 0.00001 4.57969 R19 5.45959 0.00000 0.00000 0.00024 0.00024 5.45983 R20 5.21156 0.00000 0.00000 0.00040 0.00040 5.21196 R21 4.56580 0.00000 0.00000 0.00023 0.00023 4.56603 R22 5.08908 0.00000 0.00000 0.00000 0.00000 5.08909 R23 2.66475 0.00001 0.00000 -0.00003 -0.00003 2.66472 R24 2.81226 0.00000 0.00000 0.00002 0.00002 2.81227 R25 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R26 2.81228 0.00001 0.00000 0.00000 0.00000 2.81227 R27 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R28 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R29 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R30 2.66376 0.00002 0.00000 0.00006 0.00006 2.66382 R31 2.30646 0.00002 0.00000 0.00001 0.00001 2.30648 A1 2.06150 0.00000 0.00000 0.00002 0.00002 2.06152 A2 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A3 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A4 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A5 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A6 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A7 2.08904 0.00000 0.00000 0.00003 0.00003 2.08907 A8 2.10284 0.00000 0.00000 -0.00003 -0.00003 2.10281 A9 1.61860 0.00000 0.00000 -0.00007 -0.00007 1.61852 A10 1.44810 0.00000 0.00000 -0.00010 -0.00010 1.44800 A11 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A12 1.74183 0.00000 0.00000 0.00001 0.00001 1.74184 A13 2.20232 0.00000 0.00000 0.00001 0.00001 2.20233 A14 1.70261 0.00000 0.00000 0.00002 0.00002 1.70263 A15 1.41694 0.00000 0.00000 0.00005 0.00005 1.41699 A16 1.98129 -0.00001 0.00000 -0.00003 -0.00003 1.98125 A17 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A18 1.87301 0.00000 0.00000 -0.00001 -0.00001 1.87300 A19 1.92029 0.00000 0.00000 0.00002 0.00002 1.92031 A20 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A21 1.85501 0.00000 0.00000 0.00002 0.00002 1.85503 A22 1.98121 0.00000 0.00000 0.00005 0.00005 1.98125 A23 1.90512 0.00000 0.00000 0.00001 0.00001 1.90514 A24 1.92025 0.00000 0.00000 0.00005 0.00005 1.92031 A25 1.87305 0.00000 0.00000 -0.00005 -0.00005 1.87300 A26 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A27 1.85512 0.00000 0.00000 -0.00009 -0.00009 1.85503 A28 2.08909 0.00000 0.00000 -0.00002 -0.00002 2.08907 A29 2.10281 0.00000 0.00000 0.00001 0.00001 2.10281 A30 1.61853 0.00000 0.00000 -0.00001 -0.00001 1.61852 A31 1.44798 0.00000 0.00000 0.00002 0.00002 1.44800 A32 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A33 1.74181 0.00000 0.00000 0.00002 0.00002 1.74184 A34 2.20231 0.00000 0.00000 0.00002 0.00002 2.20233 A35 1.70263 0.00000 0.00000 0.00001 0.00001 1.70263 A36 1.41701 0.00000 0.00000 -0.00002 -0.00002 1.41699 A37 1.32510 0.00000 0.00000 -0.00007 -0.00007 1.32502 A38 1.95556 0.00000 0.00000 -0.00015 -0.00015 1.95541 A39 1.86448 0.00000 0.00000 -0.00010 -0.00010 1.86438 A40 2.19537 0.00000 0.00000 -0.00004 -0.00004 2.19533 A41 0.86128 0.00000 0.00000 -0.00005 -0.00005 0.86123 A42 0.92758 0.00000 0.00000 -0.00001 -0.00001 0.92756 A43 0.84422 0.00001 0.00000 -0.00003 -0.00003 0.84420 A44 0.83515 0.00000 0.00000 -0.00003 -0.00003 0.83512 A45 1.87517 0.00000 0.00000 -0.00001 -0.00001 1.87516 A46 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A47 1.72396 0.00000 0.00000 0.00004 0.00004 1.72399 A48 2.22782 0.00000 0.00000 -0.00005 -0.00005 2.22777 A49 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A50 2.19876 0.00000 0.00000 0.00002 0.00002 2.19878 A51 2.10157 0.00000 0.00000 -0.00002 -0.00002 2.10155 A52 1.87515 0.00000 0.00000 0.00001 0.00001 1.87516 A53 1.73823 0.00000 0.00000 -0.00007 -0.00007 1.73816 A54 1.86723 0.00000 0.00000 0.00004 0.00004 1.86726 A55 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A56 2.10154 0.00000 0.00000 0.00002 0.00002 2.10155 A57 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A58 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A59 2.02630 0.00000 0.00000 0.00001 0.00001 2.02631 A60 1.76085 0.00000 0.00000 0.00001 0.00001 1.76086 A61 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A62 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A63 2.35354 0.00000 0.00000 0.00003 0.00003 2.35357 A64 2.02633 0.00000 0.00000 -0.00002 -0.00002 2.02631 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 2.97310 0.00000 0.00000 0.00002 0.00002 2.97312 D3 -2.97313 0.00000 0.00000 0.00001 0.00001 -2.97312 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 0.59972 0.00000 0.00000 -0.00004 -0.00004 0.59968 D6 -2.94898 0.00000 0.00000 -0.00006 -0.00006 -2.94904 D7 -1.19636 0.00000 0.00000 -0.00006 -0.00006 -1.19642 D8 -1.63269 0.00000 0.00000 -0.00007 -0.00007 -1.63276 D9 -2.71101 0.00000 0.00000 -0.00004 -0.00004 -2.71104 D10 0.02348 0.00000 0.00000 -0.00006 -0.00006 0.02342 D11 1.77610 0.00000 0.00000 -0.00005 -0.00005 1.77605 D12 1.33977 0.00000 0.00000 -0.00006 -0.00006 1.33971 D13 -0.59969 0.00000 0.00000 0.00001 0.00001 -0.59968 D14 2.94908 0.00000 0.00000 -0.00004 -0.00004 2.94904 D15 1.19643 0.00000 0.00000 -0.00002 -0.00002 1.19642 D16 1.63279 0.00000 0.00000 -0.00004 -0.00004 1.63276 D17 2.71104 0.00000 0.00000 0.00000 0.00000 2.71104 D18 -0.02337 0.00000 0.00000 -0.00005 -0.00005 -0.02342 D19 -1.77602 0.00000 0.00000 -0.00003 -0.00003 -1.77605 D20 -1.33966 0.00000 0.00000 -0.00005 -0.00005 -1.33971 D21 0.57389 0.00000 0.00000 -0.00004 -0.00004 0.57385 D22 2.73732 0.00000 0.00000 -0.00002 -0.00002 2.73730 D23 -1.53275 0.00000 0.00000 0.00000 0.00000 -1.53274 D24 -2.95669 0.00000 0.00000 0.00000 0.00000 -2.95669 D25 -0.79325 0.00000 0.00000 0.00001 0.00001 -0.79324 D26 1.21986 0.00000 0.00000 0.00004 0.00004 1.21990 D27 -1.15184 0.00000 0.00000 0.00003 0.00003 -1.15180 D28 1.01160 0.00000 0.00000 0.00005 0.00005 1.01165 D29 3.02472 0.00000 0.00000 0.00008 0.00008 3.02479 D30 -1.24189 0.00000 0.00000 0.00008 0.00008 -1.24182 D31 0.92154 0.00000 0.00000 0.00009 0.00009 0.92163 D32 2.93466 0.00000 0.00000 0.00012 0.00012 2.93477 D33 -1.03608 0.00000 0.00000 -0.00007 -0.00007 -1.03615 D34 -2.97902 0.00000 0.00000 -0.00008 -0.00008 -2.97911 D35 1.07168 0.00000 0.00000 -0.00006 -0.00006 1.07162 D36 -0.87127 0.00000 0.00000 -0.00007 -0.00007 -0.87134 D37 3.13102 0.00000 0.00000 -0.00004 -0.00004 3.13099 D38 1.18808 0.00000 0.00000 -0.00005 -0.00005 1.18804 D39 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D40 -2.08844 0.00000 0.00000 0.00006 0.00006 -2.08838 D41 2.16541 0.00000 0.00000 0.00013 0.00013 2.16554 D42 -2.16556 0.00000 0.00000 0.00002 0.00002 -2.16554 D43 2.02922 0.00000 0.00000 0.00005 0.00005 2.02927 D44 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D45 2.08839 0.00000 0.00000 -0.00001 -0.00001 2.08838 D46 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D47 -2.02935 0.00000 0.00000 0.00008 0.00008 -2.02927 D48 -0.57386 0.00000 0.00000 0.00001 0.00001 -0.57385 D49 2.95666 0.00000 0.00000 0.00003 0.00003 2.95669 D50 1.15179 0.00000 0.00000 0.00001 0.00001 1.15180 D51 1.24178 0.00000 0.00000 0.00004 0.00004 1.24182 D52 1.53272 0.00000 0.00000 0.00002 0.00002 1.53274 D53 -1.21994 0.00000 0.00000 0.00004 0.00004 -1.21990 D54 -3.02481 0.00000 0.00000 0.00002 0.00002 -3.02479 D55 -2.93482 0.00000 0.00000 0.00005 0.00005 -2.93477 D56 -2.73719 0.00000 0.00000 -0.00010 -0.00010 -2.73730 D57 0.79333 0.00000 0.00000 -0.00009 -0.00009 0.79324 D58 -1.01154 0.00000 0.00000 -0.00011 -0.00011 -1.01165 D59 -0.92155 0.00000 0.00000 -0.00008 -0.00008 -0.92163 D60 -1.49462 0.00000 0.00000 -0.00008 -0.00008 -1.49470 D61 -0.89610 0.00000 0.00000 -0.00006 -0.00006 -0.89616 D62 -1.45753 0.00000 0.00000 -0.00001 -0.00001 -1.45755 D63 -1.83385 0.00000 0.00000 0.00006 0.00006 -1.83378 D64 0.70355 0.00000 0.00000 0.00003 0.00003 0.70358 D65 1.30207 0.00000 0.00000 0.00004 0.00004 1.30211 D66 0.74064 0.00000 0.00000 0.00009 0.00009 0.74073 D67 0.36432 0.00000 0.00000 0.00017 0.00017 0.36449 D68 2.72808 0.00000 0.00000 -0.00007 -0.00007 2.72801 D69 -2.95658 0.00000 0.00000 -0.00006 -0.00006 -2.95664 D70 2.76517 0.00000 0.00000 -0.00001 -0.00001 2.76516 D71 2.38886 0.00000 0.00000 0.00007 0.00007 2.38893 D72 2.53831 0.00000 0.00000 -0.00001 -0.00001 2.53830 D73 1.03621 0.00000 0.00000 -0.00005 -0.00005 1.03615 D74 2.97917 0.00000 0.00000 -0.00006 -0.00006 2.97911 D75 0.43051 0.00000 0.00000 0.00002 0.00002 0.43053 D76 -1.07159 0.00000 0.00000 -0.00003 -0.00003 -1.07162 D77 0.87137 0.00000 0.00000 -0.00004 -0.00004 0.87134 D78 -1.62884 0.00000 0.00000 0.00000 0.00000 -1.62884 D79 -3.13094 0.00000 0.00000 -0.00005 -0.00005 -3.13099 D80 -1.18798 0.00000 0.00000 -0.00006 -0.00006 -1.18804 D81 -0.59672 0.00000 0.00000 -0.00005 -0.00005 -0.59676 D82 1.24674 0.00000 0.00000 -0.00009 -0.00009 1.24665 D83 -1.37890 0.00000 0.00000 -0.00011 -0.00011 -1.37901 D84 -2.97911 0.00000 0.00000 0.00006 0.00006 -2.97904 D85 -1.13565 0.00000 0.00000 0.00003 0.00003 -1.13563 D86 2.52189 0.00000 0.00000 0.00000 0.00000 2.52189 D87 2.20078 0.00000 0.00000 0.00008 0.00008 2.20086 D88 -2.23895 0.00000 0.00000 0.00004 0.00004 -2.23891 D89 1.41859 0.00000 0.00000 0.00001 0.00001 1.41861 D90 0.32455 0.00000 0.00000 -0.00005 -0.00005 0.32450 D91 1.12884 0.00000 0.00000 -0.00001 -0.00001 1.12883 D92 2.40072 0.00000 0.00000 0.00002 0.00002 2.40074 D93 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D94 1.85306 0.00000 0.00000 0.00000 0.00000 1.85306 D95 -1.79227 0.00000 0.00000 0.00011 0.00011 -1.79216 D96 -0.84573 0.00000 0.00000 0.00009 0.00009 -0.84564 D97 1.00739 0.00000 0.00000 0.00002 0.00002 1.00742 D98 -2.63793 0.00000 0.00000 0.00014 0.00014 -2.63780 D99 -1.85313 0.00000 0.00000 0.00007 0.00007 -1.85306 D100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D101 2.63785 0.00000 0.00000 0.00012 0.00012 2.63797 D102 1.79207 0.00000 0.00000 0.00008 0.00008 1.79216 D103 -2.63799 0.00000 0.00000 0.00002 0.00002 -2.63797 D104 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D105 -1.93922 0.00000 0.00000 -0.00002 -0.00002 -1.93924 D106 1.20533 0.00000 0.00000 -0.00006 -0.00006 1.20527 D107 0.00995 0.00000 0.00000 -0.00003 -0.00003 0.00992 D108 -3.12868 0.00000 0.00000 -0.00007 -0.00007 -3.12875 D109 2.68161 0.00000 0.00000 -0.00003 -0.00003 2.68159 D110 -0.45701 0.00000 0.00000 -0.00007 -0.00007 -0.45709 D111 1.93923 0.00000 0.00000 0.00002 0.00002 1.93924 D112 -1.20523 0.00000 0.00000 -0.00004 -0.00004 -1.20527 D113 -0.00995 0.00000 0.00000 0.00002 0.00002 -0.00992 D114 3.12878 0.00000 0.00000 -0.00003 -0.00003 3.12875 D115 -2.68151 0.00000 0.00000 -0.00008 -0.00008 -2.68159 D116 0.45722 0.00000 0.00000 -0.00013 -0.00013 0.45709 D117 -1.08260 0.00000 0.00000 0.00000 0.00000 -1.08260 D118 0.01617 0.00000 0.00000 -0.00004 -0.00004 0.01613 D119 2.06126 0.00000 0.00000 0.00005 0.00005 2.06130 D120 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D121 -0.01618 0.00000 0.00000 0.00004 0.00004 -0.01613 D122 3.12308 0.00000 0.00000 0.00008 0.00008 3.12316 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000250 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-4.107955D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3967 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4897 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1022 -DE/DX = 0.0 ! ! R8 R(3,16) 2.1703 -DE/DX = 0.0 ! ! R9 R(3,23) 2.4234 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5221 -DE/DX = 0.0 ! ! R11 R(4,10) 1.124 -DE/DX = 0.0 ! ! R12 R(4,11) 1.1262 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4897 -DE/DX = 0.0 ! ! R14 R(5,12) 1.1262 -DE/DX = 0.0 ! ! R15 R(5,13) 1.124 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1022 -DE/DX = 0.0 ! ! R17 R(6,15) 2.1704 -DE/DX = 0.0 ! ! R18 R(6,22) 2.4235 -DE/DX = 0.0 ! ! R19 R(13,15) 2.8891 -DE/DX = 0.0 ! ! R20 R(13,18) 2.7578 -DE/DX = 0.0 ! ! R21 R(13,19) 2.4161 -DE/DX = 0.0 ! ! R22 R(13,20) 2.693 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4101 -DE/DX = 0.0 ! ! R24 R(15,19) 1.4882 -DE/DX = 0.0 ! ! R25 R(15,22) 1.0926 -DE/DX = 0.0 ! ! R26 R(16,17) 1.4882 -DE/DX = 0.0 ! ! R27 R(16,23) 1.0926 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4096 -DE/DX = 0.0 ! ! R29 R(17,21) 1.2205 -DE/DX = 0.0 ! ! R30 R(18,19) 1.4096 -DE/DX = 0.0 ! ! R31 R(19,20) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1152 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3954 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7684 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1168 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3943 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7678 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6932 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4838 -DE/DX = 0.0 ! ! A9 A(2,3,16) 92.7388 -DE/DX = 0.0 ! ! A10 A(2,3,23) 82.97 -DE/DX = 0.0 ! ! A11 A(4,3,9) 115.8564 -DE/DX = 0.0 ! ! A12 A(4,3,16) 99.7993 -DE/DX = 0.0 ! ! A13 A(4,3,23) 126.1838 -DE/DX = 0.0 ! ! A14 A(9,3,16) 97.5525 -DE/DX = 0.0 ! ! A15 A(9,3,23) 81.1849 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.5194 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.2451 -DE/DX = 0.0 ! ! A18 A(3,4,11) 107.3157 -DE/DX = 0.0 ! ! A19 A(5,4,10) 110.0243 -DE/DX = 0.0 ! ! A20 A(5,4,11) 109.1568 -DE/DX = 0.0 ! ! A21 A(10,4,11) 106.2842 -DE/DX = 0.0 ! ! A22 A(4,5,6) 113.5149 -DE/DX = 0.0 ! ! A23 A(4,5,12) 109.1556 -DE/DX = 0.0 ! ! A24 A(4,5,13) 110.0224 -DE/DX = 0.0 ! ! A25 A(6,5,12) 107.3178 -DE/DX = 0.0 ! ! A26 A(6,5,13) 110.2452 -DE/DX = 0.0 ! ! A27 A(12,5,13) 106.2905 -DE/DX = 0.0 ! ! A28 A(1,6,5) 119.6962 -DE/DX = 0.0 ! ! A29 A(1,6,14) 120.4819 -DE/DX = 0.0 ! ! A30 A(1,6,15) 92.7352 -DE/DX = 0.0 ! ! A31 A(1,6,22) 82.963 -DE/DX = 0.0 ! ! A32 A(5,6,14) 115.8567 -DE/DX = 0.0 ! ! A33 A(5,6,15) 99.7985 -DE/DX = 0.0 ! ! A34 A(5,6,22) 126.1832 -DE/DX = 0.0 ! ! A35 A(14,6,15) 97.5533 -DE/DX = 0.0 ! ! A36 A(14,6,22) 81.1884 -DE/DX = 0.0 ! ! A37 A(5,13,15) 75.9224 -DE/DX = 0.0 ! ! A38 A(5,13,18) 112.0455 -DE/DX = 0.0 ! ! A39 A(5,13,19) 106.8267 -DE/DX = 0.0 ! ! A40 A(5,13,20) 125.7856 -DE/DX = 0.0 ! ! A41 A(15,13,18) 49.3475 -DE/DX = 0.0 ! ! A42 A(15,13,20) 53.1463 -DE/DX = 0.0 ! ! A43 A(18,13,20) 48.3705 -DE/DX = 0.0 ! ! A44 A(6,15,13) 47.8507 -DE/DX = 0.0 ! ! A45 A(6,15,16) 107.4393 -DE/DX = 0.0 ! ! A46 A(6,15,19) 99.589 -DE/DX = 0.0 ! ! A47 A(13,15,16) 98.7754 -DE/DX = 0.0 ! ! A48 A(13,15,22) 127.6446 -DE/DX = 0.0 ! ! A49 A(16,15,19) 106.9867 -DE/DX = 0.0 ! ! A50 A(16,15,22) 125.9796 -DE/DX = 0.0 ! ! A51 A(19,15,22) 120.4111 -DE/DX = 0.0 ! ! A52 A(3,16,15) 107.4383 -DE/DX = 0.0 ! ! A53 A(3,16,17) 99.5935 -DE/DX = 0.0 ! ! A54 A(15,16,17) 106.9842 -DE/DX = 0.0 ! ! A55 A(15,16,23) 125.9808 -DE/DX = 0.0 ! ! A56 A(17,16,23) 120.4091 -DE/DX = 0.0 ! ! A57 A(16,17,18) 109.0517 -DE/DX = 0.0 ! ! A58 A(16,17,21) 134.8496 -DE/DX = 0.0 ! ! A59 A(18,17,21) 116.0985 -DE/DX = 0.0 ! ! A60 A(13,18,17) 100.8893 -DE/DX = 0.0 ! ! A61 A(17,18,19) 107.917 -DE/DX = 0.0 ! ! A62 A(15,19,18) 109.0516 -DE/DX = 0.0 ! ! A63 A(15,19,20) 134.848 -DE/DX = 0.0 ! ! A64 A(18,19,20) 116.1002 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0007 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.3458 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -170.3476 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.3614 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) -168.9643 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -68.5464 -DE/DX = 0.0 ! ! D8 D(2,1,6,22) -93.546 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -155.3292 -DE/DX = 0.0 ! ! D10 D(7,1,6,14) 1.3451 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 101.7629 -DE/DX = 0.0 ! ! D12 D(7,1,6,22) 76.7633 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -34.3597 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 168.9699 -DE/DX = 0.0 ! ! D15 D(1,2,3,16) 68.5506 -DE/DX = 0.0 ! ! D16 D(1,2,3,23) 93.552 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 155.3314 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -1.3389 -DE/DX = 0.0 ! ! D19 D(8,2,3,16) -101.7582 -DE/DX = 0.0 ! ! D20 D(8,2,3,23) -76.7568 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 32.8813 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 156.8369 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) -87.8199 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) -169.4057 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) -45.4501 -DE/DX = 0.0 ! ! D26 D(9,3,4,11) 69.893 -DE/DX = 0.0 ! ! D27 D(16,3,4,5) -65.9953 -DE/DX = 0.0 ! ! D28 D(16,3,4,10) 57.9602 -DE/DX = 0.0 ! ! D29 D(16,3,4,11) 173.3034 -DE/DX = 0.0 ! ! D30 D(23,3,4,5) -71.1553 -DE/DX = 0.0 ! ! D31 D(23,3,4,10) 52.8003 -DE/DX = 0.0 ! ! D32 D(23,3,4,11) 168.1434 -DE/DX = 0.0 ! ! D33 D(2,3,16,15) -59.3631 -DE/DX = 0.0 ! ! D34 D(2,3,16,17) -170.6854 -DE/DX = 0.0 ! ! D35 D(4,3,16,15) 61.4025 -DE/DX = 0.0 ! ! D36 D(4,3,16,17) -49.9199 -DE/DX = 0.0 ! ! D37 D(9,3,16,15) 179.3944 -DE/DX = 0.0 ! ! D38 D(9,3,16,17) 68.0721 -DE/DX = 0.0 ! ! D39 D(3,4,5,6) -0.0019 -DE/DX = 0.0 ! ! D40 D(3,4,5,12) -119.6589 -DE/DX = 0.0 ! ! D41 D(3,4,5,13) 124.0688 -DE/DX = 0.0 ! ! D42 D(10,4,5,6) -124.0775 -DE/DX = 0.0 ! ! D43 D(10,4,5,12) 116.2656 -DE/DX = 0.0 ! ! D44 D(10,4,5,13) -0.0067 -DE/DX = 0.0 ! ! D45 D(11,4,5,6) 119.6561 -DE/DX = 0.0 ! ! D46 D(11,4,5,12) -0.0008 -DE/DX = 0.0 ! ! D47 D(11,4,5,13) -116.2731 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) -32.8798 -DE/DX = 0.0 ! ! D49 D(4,5,6,14) 169.404 -DE/DX = 0.0 ! ! D50 D(4,5,6,15) 65.993 -DE/DX = 0.0 ! ! D51 D(4,5,6,22) 71.1488 -DE/DX = 0.0 ! ! D52 D(12,5,6,1) 87.8185 -DE/DX = 0.0 ! ! D53 D(12,5,6,14) -69.8977 -DE/DX = 0.0 ! ! D54 D(12,5,6,15) -173.3087 -DE/DX = 0.0 ! ! D55 D(12,5,6,22) -168.1528 -DE/DX = 0.0 ! ! D56 D(13,5,6,1) -156.8296 -DE/DX = 0.0 ! ! D57 D(13,5,6,14) 45.4542 -DE/DX = 0.0 ! ! D58 D(13,5,6,15) -57.9568 -DE/DX = 0.0 ! ! D59 D(13,5,6,22) -52.8009 -DE/DX = 0.0 ! ! D60 D(4,5,13,15) -85.6356 -DE/DX = 0.0 ! ! D61 D(4,5,13,18) -51.3428 -DE/DX = 0.0 ! ! D62 D(4,5,13,19) -83.5106 -DE/DX = 0.0 ! ! D63 D(4,5,13,20) -105.0717 -DE/DX = 0.0 ! ! D64 D(6,5,13,15) 40.3103 -DE/DX = 0.0 ! ! D65 D(6,5,13,18) 74.6031 -DE/DX = 0.0 ! ! D66 D(6,5,13,19) 42.4353 -DE/DX = 0.0 ! ! D67 D(6,5,13,20) 20.8741 -DE/DX = 0.0 ! ! D68 D(12,5,13,15) 156.3076 -DE/DX = 0.0 ! ! D69 D(12,5,13,18) -169.3996 -DE/DX = 0.0 ! ! D70 D(12,5,13,19) 158.4326 -DE/DX = 0.0 ! ! D71 D(12,5,13,20) 136.8714 -DE/DX = 0.0 ! ! D72 D(1,6,15,13) 145.4342 -DE/DX = 0.0 ! ! D73 D(1,6,15,16) 59.3702 -DE/DX = 0.0 ! ! D74 D(1,6,15,19) 170.6938 -DE/DX = 0.0 ! ! D75 D(5,6,15,13) 24.6665 -DE/DX = 0.0 ! ! D76 D(5,6,15,16) -61.3975 -DE/DX = 0.0 ! ! D77 D(5,6,15,19) 49.9261 -DE/DX = 0.0 ! ! D78 D(14,6,15,13) -93.3258 -DE/DX = 0.0 ! ! D79 D(14,6,15,16) -179.3898 -DE/DX = 0.0 ! ! D80 D(14,6,15,19) -68.0662 -DE/DX = 0.0 ! ! D81 D(5,13,15,6) -34.1893 -DE/DX = 0.0 ! ! D82 D(5,13,15,16) 71.4329 -DE/DX = 0.0 ! ! D83 D(5,13,15,22) -79.0052 -DE/DX = 0.0 ! ! D84 D(18,13,15,6) -170.6902 -DE/DX = 0.0 ! ! D85 D(18,13,15,16) -65.068 -DE/DX = 0.0 ! ! D86 D(18,13,15,22) 144.4939 -DE/DX = 0.0 ! ! D87 D(20,13,15,6) 126.0954 -DE/DX = 0.0 ! ! D88 D(20,13,15,16) -128.2825 -DE/DX = 0.0 ! ! D89 D(20,13,15,22) 81.2794 -DE/DX = 0.0 ! ! D90 D(5,13,18,17) 18.5954 -DE/DX = 0.0 ! ! D91 D(15,13,18,17) 64.6777 -DE/DX = 0.0 ! ! D92 D(20,13,18,17) 137.5511 -DE/DX = 0.0 ! ! D93 D(6,15,16,3) -0.0037 -DE/DX = 0.0 ! ! D94 D(6,15,16,17) 106.1724 -DE/DX = 0.0 ! ! D95 D(6,15,16,23) -102.6895 -DE/DX = 0.0 ! ! D96 D(13,15,16,3) -48.4567 -DE/DX = 0.0 ! ! D97 D(13,15,16,17) 57.7194 -DE/DX = 0.0 ! ! D98 D(13,15,16,23) -151.1425 -DE/DX = 0.0 ! ! D99 D(19,15,16,3) -106.1763 -DE/DX = 0.0 ! ! D100 D(19,15,16,17) -0.0002 -DE/DX = 0.0 ! ! D101 D(19,15,16,23) 151.1379 -DE/DX = 0.0 ! ! D102 D(22,15,16,3) 102.6783 -DE/DX = 0.0 ! ! D103 D(22,15,16,17) -151.1456 -DE/DX = 0.0 ! ! D104 D(22,15,16,23) -0.0075 -DE/DX = 0.0 ! ! D105 D(6,15,19,18) -111.1092 -DE/DX = 0.0 ! ! D106 D(6,15,19,20) 69.0606 -DE/DX = 0.0 ! ! D107 D(16,15,19,18) 0.5703 -DE/DX = 0.0 ! ! D108 D(16,15,19,20) -179.2599 -DE/DX = 0.0 ! ! D109 D(22,15,19,18) 153.6452 -DE/DX = 0.0 ! ! D110 D(22,15,19,20) -26.185 -DE/DX = 0.0 ! ! D111 D(3,16,17,18) 111.1095 -DE/DX = 0.0 ! ! D112 D(3,16,17,21) -69.0547 -DE/DX = 0.0 ! ! D113 D(15,16,17,18) -0.5699 -DE/DX = 0.0 ! ! D114 D(15,16,17,21) 179.2659 -DE/DX = 0.0 ! ! D115 D(23,16,17,18) -153.6392 -DE/DX = 0.0 ! ! D116 D(23,16,17,21) 26.1967 -DE/DX = 0.0 ! ! D117 D(16,17,18,13) -62.0283 -DE/DX = 0.0 ! ! D118 D(16,17,18,19) 0.9267 -DE/DX = 0.0 ! ! D119 D(21,17,18,13) 118.1013 -DE/DX = 0.0 ! ! D120 D(21,17,18,19) -178.9438 -DE/DX = 0.0 ! ! D121 D(17,18,19,15) -0.9268 -DE/DX = 0.0 ! ! 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AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 00:07:32 2009.