Entering Link 1 = C:\G09W\l1.exe PID= 3212. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_OMe_TS_HF_3_21G_opt_ freq.chk --------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g --------------------------------------- 1/5=1,10=4,11=1,18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------------- Cyclohexene OMe TS HF 3-21G optimisation frequency -------------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.89362 1.94646 -1.42648 H 2.9057 1.99509 -1.08263 H 1.86751 1.57053 -2.42793 C 1.41619 3.26985 -1.32841 H 2.24337 3.83099 -0.94658 H 1.11006 3.67008 -2.27235 C -1.0525 2.25135 0.26961 H -2.11244 2.35648 0.37145 C -0.58109 0.94464 0.17278 H -1.32648 0.1779 0.21002 C -0.32652 3.44047 0.18326 H 0.10234 3.72375 1.12173 C 0.72994 0.5121 -0.03374 H 1.28467 0.44649 0.87888 O 0.61017 -0.7843 -0.62528 O -1.27035 4.42829 -0.23901 C -0.11057 -0.68189 -1.8561 H -1.08593 -0.28496 -1.66631 H 0.4151 -0.03216 -2.52425 H -0.20019 -1.65192 -2.29872 C -2.32151 4.5263 0.72554 H -2.81218 3.57973 0.81578 H -1.91115 4.80708 1.673 H -3.02773 5.26543 0.40958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4103 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.3133 calculate D2E/DX2 analytically ! ! R5 R(1,19) 2.703 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R8 R(4,11) 2.3133 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.3925 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.3959 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.3959 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.43 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.07 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.43 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.43 calculate D2E/DX2 analytically ! ! R19 R(16,21) 1.43 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.07 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.07 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.07 calculate D2E/DX2 analytically ! ! R23 R(21,22) 1.07 calculate D2E/DX2 analytically ! ! R24 R(21,23) 1.07 calculate D2E/DX2 analytically ! ! R25 R(21,24) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.8658 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 104.7863 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 108.0904 calculate D2E/DX2 analytically ! ! A4 A(2,1,19) 132.9351 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 112.7373 calculate D2E/DX2 analytically ! ! A6 A(3,1,13) 109.4731 calculate D2E/DX2 analytically ! ! A7 A(3,1,19) 49.4097 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 111.6962 calculate D2E/DX2 analytically ! ! A9 A(4,1,19) 122.0038 calculate D2E/DX2 analytically ! ! A10 A(13,1,19) 61.0178 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 104.7863 calculate D2E/DX2 analytically ! ! A12 A(1,4,6) 112.7373 calculate D2E/DX2 analytically ! ! A13 A(1,4,11) 111.6962 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 109.8658 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 108.0904 calculate D2E/DX2 analytically ! ! A16 A(6,4,11) 109.4731 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 115.7329 calculate D2E/DX2 analytically ! ! A18 A(8,7,11) 115.9365 calculate D2E/DX2 analytically ! ! A19 A(9,7,11) 128.2442 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 115.7329 calculate D2E/DX2 analytically ! ! A21 A(7,9,13) 128.2442 calculate D2E/DX2 analytically ! ! A22 A(10,9,13) 115.9365 calculate D2E/DX2 analytically ! ! A23 A(4,11,7) 111.6782 calculate D2E/DX2 analytically ! ! A24 A(4,11,12) 106.9015 calculate D2E/DX2 analytically ! ! A25 A(4,11,16) 110.806 calculate D2E/DX2 analytically ! ! A26 A(7,11,12) 112.317 calculate D2E/DX2 analytically ! ! A27 A(7,11,16) 105.2754 calculate D2E/DX2 analytically ! ! A28 A(12,11,16) 109.9166 calculate D2E/DX2 analytically ! ! A29 A(1,13,9) 111.6782 calculate D2E/DX2 analytically ! ! A30 A(1,13,14) 106.9015 calculate D2E/DX2 analytically ! ! A31 A(1,13,15) 110.806 calculate D2E/DX2 analytically ! ! A32 A(9,13,14) 112.317 calculate D2E/DX2 analytically ! ! A33 A(9,13,15) 105.2754 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 109.9166 calculate D2E/DX2 analytically ! ! A35 A(13,15,17) 109.4712 calculate D2E/DX2 analytically ! ! A36 A(11,16,21) 109.4712 calculate D2E/DX2 analytically ! ! A37 A(15,17,18) 109.4712 calculate D2E/DX2 analytically ! ! A38 A(15,17,19) 109.4712 calculate D2E/DX2 analytically ! ! A39 A(15,17,20) 109.4712 calculate D2E/DX2 analytically ! ! A40 A(18,17,19) 109.4712 calculate D2E/DX2 analytically ! ! A41 A(18,17,20) 109.4712 calculate D2E/DX2 analytically ! ! A42 A(19,17,20) 109.4712 calculate D2E/DX2 analytically ! ! A43 A(1,19,17) 117.363 calculate D2E/DX2 analytically ! ! A44 A(16,21,22) 109.4712 calculate D2E/DX2 analytically ! ! A45 A(16,21,23) 109.4712 calculate D2E/DX2 analytically ! ! A46 A(16,21,24) 109.4712 calculate D2E/DX2 analytically ! ! A47 A(22,21,23) 109.4712 calculate D2E/DX2 analytically ! ! A48 A(22,21,24) 109.4712 calculate D2E/DX2 analytically ! ! A49 A(23,21,24) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 119.4516 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) -116.7859 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -119.4516 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,11) 123.7625 calculate D2E/DX2 analytically ! ! D7 D(13,1,4,5) 116.7859 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,6) -123.7625 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,11) 0.0 calculate D2E/DX2 analytically ! ! D10 D(19,1,4,5) -174.7011 calculate D2E/DX2 analytically ! ! D11 D(19,1,4,6) -55.2495 calculate D2E/DX2 analytically ! ! D12 D(19,1,4,11) 68.513 calculate D2E/DX2 analytically ! ! D13 D(2,1,13,9) 143.7131 calculate D2E/DX2 analytically ! ! D14 D(2,1,13,14) 20.4926 calculate D2E/DX2 analytically ! ! D15 D(2,1,13,15) -99.2646 calculate D2E/DX2 analytically ! ! D16 D(3,1,13,9) -96.6378 calculate D2E/DX2 analytically ! ! D17 D(3,1,13,14) 140.1416 calculate D2E/DX2 analytically ! ! D18 D(3,1,13,15) 20.3844 calculate D2E/DX2 analytically ! ! D19 D(4,1,13,9) 28.9463 calculate D2E/DX2 analytically ! ! D20 D(4,1,13,14) -94.2743 calculate D2E/DX2 analytically ! ! D21 D(4,1,13,15) 145.9685 calculate D2E/DX2 analytically ! ! D22 D(19,1,13,9) -86.6263 calculate D2E/DX2 analytically ! ! D23 D(19,1,13,14) 150.1531 calculate D2E/DX2 analytically ! ! D24 D(19,1,13,15) 30.3959 calculate D2E/DX2 analytically ! ! D25 D(2,1,19,17) 88.1085 calculate D2E/DX2 analytically ! ! D26 D(3,1,19,17) 167.392 calculate D2E/DX2 analytically ! ! D27 D(4,1,19,17) -98.897 calculate D2E/DX2 analytically ! ! D28 D(13,1,19,17) -0.1435 calculate D2E/DX2 analytically ! ! D29 D(1,4,11,7) -28.9463 calculate D2E/DX2 analytically ! ! D30 D(1,4,11,12) 94.2743 calculate D2E/DX2 analytically ! ! D31 D(1,4,11,16) -145.9685 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,7) -143.7131 calculate D2E/DX2 analytically ! ! D33 D(5,4,11,12) -20.4926 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,16) 99.2646 calculate D2E/DX2 analytically ! ! D35 D(6,4,11,7) 96.6378 calculate D2E/DX2 analytically ! ! D36 D(6,4,11,12) -140.1416 calculate D2E/DX2 analytically ! ! D37 D(6,4,11,16) -20.3844 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) 0.0 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,13) 176.4527 calculate D2E/DX2 analytically ! ! D40 D(11,7,9,10) -176.4527 calculate D2E/DX2 analytically ! ! D41 D(11,7,9,13) 0.0 calculate D2E/DX2 analytically ! ! D42 D(8,7,11,4) -141.5154 calculate D2E/DX2 analytically ! ! D43 D(8,7,11,12) 98.395 calculate D2E/DX2 analytically ! ! D44 D(8,7,11,16) -21.1972 calculate D2E/DX2 analytically ! ! D45 D(9,7,11,4) 34.9312 calculate D2E/DX2 analytically ! ! D46 D(9,7,11,12) -85.1584 calculate D2E/DX2 analytically ! ! D47 D(9,7,11,16) 155.2494 calculate D2E/DX2 analytically ! ! D48 D(7,9,13,1) -34.9312 calculate D2E/DX2 analytically ! ! D49 D(7,9,13,14) 85.1584 calculate D2E/DX2 analytically ! ! D50 D(7,9,13,15) -155.2494 calculate D2E/DX2 analytically ! ! D51 D(10,9,13,1) 141.5154 calculate D2E/DX2 analytically ! ! D52 D(10,9,13,14) -98.395 calculate D2E/DX2 analytically ! ! D53 D(10,9,13,15) 21.1972 calculate D2E/DX2 analytically ! ! D54 D(4,11,16,21) -179.0146 calculate D2E/DX2 analytically ! ! D55 D(7,11,16,21) 60.0941 calculate D2E/DX2 analytically ! ! D56 D(12,11,16,21) -61.0795 calculate D2E/DX2 analytically ! ! D57 D(1,13,15,17) -60.9854 calculate D2E/DX2 analytically ! ! D58 D(9,13,15,17) 59.9059 calculate D2E/DX2 analytically ! ! D59 D(14,13,15,17) -178.9205 calculate D2E/DX2 analytically ! ! D60 D(13,15,17,18) -60.0 calculate D2E/DX2 analytically ! ! D61 D(13,15,17,19) 60.0 calculate D2E/DX2 analytically ! ! D62 D(13,15,17,20) 180.0 calculate D2E/DX2 analytically ! ! D63 D(11,16,21,22) -60.0 calculate D2E/DX2 analytically ! ! D64 D(11,16,21,23) 60.0 calculate D2E/DX2 analytically ! ! D65 D(11,16,21,24) 180.0 calculate D2E/DX2 analytically ! ! D66 D(15,17,19,1) -29.8756 calculate D2E/DX2 analytically ! ! D67 D(18,17,19,1) 90.1244 calculate D2E/DX2 analytically ! ! D68 D(20,17,19,1) -149.8756 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 144 maximum allowed number of steps= 144. 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 1.893620 1.946463 -1.426481 2 1 0 2.905697 1.995093 -1.082630 3 1 0 1.867507 1.570535 -2.427928 4 6 0 1.416187 3.269855 -1.328414 5 1 0 2.243370 3.830990 -0.946584 6 1 0 1.110064 3.670082 -2.272346 7 6 0 -1.052499 2.251345 0.269609 8 1 0 -2.112439 2.356484 0.371455 9 6 0 -0.581086 0.944642 0.172778 10 1 0 -1.326481 0.177896 0.210015 11 6 0 -0.326519 3.440472 0.183262 12 1 0 0.102344 3.723754 1.121732 13 6 0 0.729936 0.512096 -0.033740 14 1 0 1.284666 0.446490 0.878877 15 8 0 0.610171 -0.784300 -0.625275 16 8 0 -1.270347 4.428287 -0.239007 17 6 0 -0.110573 -0.681889 -1.856104 18 1 0 -1.085933 -0.284959 -1.666312 19 1 0 0.415102 -0.032159 -2.524248 20 1 0 -0.200187 -1.651919 -2.298721 21 6 0 -2.321507 4.526299 0.725542 22 1 0 -2.812178 3.579726 0.815777 23 1 0 -1.911149 4.807075 1.672997 24 1 0 -3.027728 5.265434 0.409579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.751547 0.000000 4 C 1.410292 1.975871 2.073719 0.000000 5 H 1.975871 1.956451 2.728610 1.070000 0.000000 6 H 2.073719 2.728610 2.237415 1.070000 1.751547 7 C 3.413106 4.190648 4.033193 3.112145 3.851903 8 H 4.410125 5.237047 4.928918 4.021816 4.783772 9 C 3.112145 3.851903 3.626434 3.413106 4.190648 10 H 4.021816 4.783772 4.370326 4.410125 5.237047 11 C 3.122876 3.760163 3.889567 2.313287 2.834323 12 H 3.586199 3.963113 4.511346 2.816988 2.978830 13 C 2.313287 2.834323 2.854207 3.122876 3.760163 14 H 2.816988 2.978830 3.540924 3.586199 3.963113 15 O 3.121897 3.633681 3.221133 4.192879 4.906269 16 O 4.192879 4.906269 4.775380 3.121897 3.633681 17 C 3.333107 4.106383 3.051753 4.269160 5.170527 18 H 3.730214 4.633836 3.570115 4.360215 5.342593 19 H 2.702971 3.520097 2.165037 3.651778 4.555822 20 H 4.253609 4.942277 3.830962 5.270486 6.153173 21 C 5.390182 6.082776 6.019034 4.446094 4.910965 22 H 5.462582 6.229696 6.038040 4.751068 5.359815 23 H 5.680329 6.221152 6.447560 4.737370 5.007492 24 H 6.213401 6.937388 6.757740 5.172169 5.628613 6 7 8 9 10 6 H 0.000000 7 C 3.626434 0.000000 8 H 4.370326 1.070000 0.000000 9 C 4.033193 1.392508 2.092321 0.000000 10 H 4.928918 2.092321 2.321645 1.070000 0.000000 11 C 2.854207 1.395896 2.097607 2.508800 3.412483 12 H 3.540924 2.056152 2.708802 3.015137 3.930124 13 C 3.889567 2.508800 3.412483 1.395896 2.097607 14 H 4.511346 3.015137 3.930124 2.056152 2.708802 15 O 4.775380 3.574972 4.274412 2.246158 2.318222 16 O 3.221133 2.246158 2.318222 3.574972 4.274412 17 C 4.539038 3.742959 4.266285 2.642603 2.546863 18 H 4.564212 3.190885 3.490477 2.269150 1.947486 19 H 3.775317 3.895367 4.525392 3.036525 3.248605 20 H 5.480981 4.749550 5.182069 3.604931 3.303108 21 C 4.636391 2.644556 2.208436 4.020308 4.490485 22 H 4.992860 2.271424 1.477626 3.512106 3.761209 23 H 5.097667 3.039496 2.782073 4.351794 4.889934 24 H 5.182586 3.606363 3.049787 4.971053 5.368156 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 3.120668 3.470408 0.000000 14 H 3.470408 3.492466 1.070000 0.000000 15 O 4.402251 4.861324 1.430000 2.057246 0.000000 16 O 1.430000 2.057246 4.402251 4.861324 5.554873 17 C 4.604292 5.321891 2.335180 3.271094 1.430000 18 H 4.228057 5.025432 2.568651 3.554257 2.051796 19 H 4.465398 5.243841 2.568651 3.544927 2.051796 20 H 5.666449 6.378784 3.267757 4.087205 2.051796 21 C 2.335180 2.583816 5.099180 5.447279 6.214653 22 H 2.568651 2.934075 4.762206 5.158031 5.730081 23 H 2.568651 2.351942 5.323075 5.464299 6.550006 24 H 3.267757 3.561080 6.075425 6.483765 7.134739 16 17 18 19 20 16 O 0.000000 17 C 5.483974 0.000000 18 H 4.928072 1.070000 0.000000 19 H 5.287594 1.070000 1.747303 0.000000 20 H 6.508193 1.070000 1.747303 1.747303 0.000000 21 C 1.430000 6.219192 5.513240 6.231349 7.198372 22 H 2.051796 5.709552 4.906779 5.883606 6.625157 23 H 2.051796 6.769443 6.144980 6.815167 7.773066 24 H 2.051796 7.000983 6.235924 6.965982 7.948563 21 22 23 24 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.747303 0.000000 24 H 1.070000 1.747303 1.747303 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 -1.164318 1.923725 -0.044035 2 1 0 -1.447092 2.621052 -0.804741 3 1 0 -1.760447 2.078547 0.830928 4 6 0 0.206076 2.170817 0.179328 5 1 0 0.454009 2.963834 -0.494878 6 1 0 0.413669 2.470555 1.185291 7 6 0 0.804380 -0.860318 -0.194441 8 1 0 1.365544 -1.680168 0.202851 9 6 0 -0.548732 -1.104293 -0.414987 10 1 0 -0.890420 -2.086933 -0.164852 11 6 0 1.505404 0.335084 -0.362088 12 1 0 1.835918 0.474339 -1.370189 13 6 0 -1.526978 -0.211675 -0.856340 14 1 0 -1.557743 -0.137561 -1.923327 15 8 0 -2.764225 -0.737317 -0.368671 16 8 0 2.633495 0.235929 0.511112 17 6 0 -2.722114 -0.808738 1.058923 18 1 0 -1.919210 -1.448501 1.360500 19 1 0 -2.567735 0.170897 1.460647 20 1 0 -3.647886 -1.202050 1.423822 21 6 0 3.427840 -0.892877 0.137328 22 1 0 2.839524 -1.783487 0.212148 23 1 0 3.766430 -0.772705 -0.870549 24 1 0 4.271937 -0.967070 0.790701 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0662342 0.7489572 0.6157117 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 540.7404545934 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -457.956424555 A.U. after 16 cycles Convg = 0.4243D-08 -V/T = 2.0021 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 118 NOA= 39 NOB= 39 NVA= 79 NVB= 79 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=25452274. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 4.11D-11 1.33D-07 XBig12= 6.89D-02 9.66D-02. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.11D-11 1.33D-07 XBig12= 3.62D-03 2.16D-02. 69 vectors produced by pass 2 Test12= 4.11D-11 1.33D-07 XBig12= 4.79D-05 1.19D-03. 69 vectors produced by pass 3 Test12= 4.11D-11 1.33D-07 XBig12= 2.97D-07 9.03D-05. 69 vectors produced by pass 4 Test12= 4.11D-11 1.33D-07 XBig12= 1.71D-09 5.32D-06. 11 vectors produced by pass 5 Test12= 4.11D-11 1.33D-07 XBig12= 8.88D-12 3.77D-07. Inverted reduced A of dimension 356 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.45708 -20.44858 -11.25488 -11.24339 -11.20826 Alpha occ. eigenvalues -- -11.20102 -11.18970 -11.18128 -11.17452 -11.17384 Alpha occ. eigenvalues -- -1.37468 -1.37233 -1.08775 -1.04458 -0.99039 Alpha occ. eigenvalues -- -0.94913 -0.92021 -0.83046 -0.79322 -0.73821 Alpha occ. eigenvalues -- -0.69849 -0.66661 -0.65210 -0.63744 -0.62542 Alpha occ. eigenvalues -- -0.61508 -0.59944 -0.57135 -0.55798 -0.54905 Alpha occ. eigenvalues -- -0.54141 -0.49750 -0.48024 -0.47873 -0.45079 Alpha occ. eigenvalues -- -0.42192 -0.41725 -0.32474 -0.29766 Alpha virt. eigenvalues -- 0.10442 0.13314 0.24937 0.25966 0.27661 Alpha virt. eigenvalues -- 0.28348 0.30385 0.32034 0.32697 0.33266 Alpha virt. eigenvalues -- 0.34775 0.35608 0.36221 0.36750 0.38402 Alpha virt. eigenvalues -- 0.40434 0.42534 0.45440 0.45874 0.48713 Alpha virt. eigenvalues -- 0.50121 0.51239 0.55511 0.65174 0.65417 Alpha virt. eigenvalues -- 0.82496 0.85761 0.91773 0.94136 0.94758 Alpha virt. eigenvalues -- 0.96163 0.97464 0.98203 1.01338 1.02893 Alpha virt. eigenvalues -- 1.04065 1.06433 1.08684 1.11036 1.13172 Alpha virt. eigenvalues -- 1.14630 1.15478 1.19467 1.23825 1.25748 Alpha virt. eigenvalues -- 1.26040 1.29538 1.31585 1.32662 1.33452 Alpha virt. eigenvalues -- 1.34650 1.35625 1.36385 1.36833 1.37446 Alpha virt. eigenvalues -- 1.37783 1.40973 1.41459 1.44094 1.46248 Alpha virt. eigenvalues -- 1.48181 1.51625 1.67800 1.71440 1.79706 Alpha virt. eigenvalues -- 1.83428 1.95094 2.01478 2.05909 2.09667 Alpha virt. eigenvalues -- 2.12586 2.18524 2.19853 2.33477 2.36607 Alpha virt. eigenvalues -- 2.40333 2.66501 3.47132 3.51221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449327 0.390486 0.383329 0.221454 -0.076496 -0.058482 2 H 0.390486 0.523857 -0.035147 -0.076331 -0.011091 0.005595 3 H 0.383329 -0.035147 0.504462 -0.058582 0.005632 -0.005666 4 C 0.221454 -0.076331 -0.058582 5.366369 0.388500 0.385686 5 H -0.076496 -0.011091 0.005632 0.388500 0.525489 -0.034050 6 H -0.058482 0.005595 -0.005666 0.385686 -0.034050 0.489289 7 C -0.005928 0.000011 0.000016 -0.011673 0.000072 -0.000358 8 H -0.000048 0.000001 0.000002 0.000775 -0.000002 -0.000012 9 C -0.014466 0.000068 -0.000307 -0.007287 -0.000005 0.000003 10 H 0.001036 -0.000002 -0.000011 -0.000019 0.000001 0.000003 11 C -0.015151 0.001034 0.000796 0.210681 -0.005985 -0.004820 12 H -0.000230 -0.000012 -0.000004 -0.008995 0.000062 0.000032 13 C 0.201944 -0.005000 -0.005086 -0.011065 0.000956 0.000705 14 H -0.007969 0.000075 -0.000049 -0.000371 -0.000004 -0.000003 15 O -0.009313 0.000031 0.000051 0.000158 -0.000002 -0.000002 16 O 0.000109 -0.000001 -0.000001 -0.005135 0.000059 0.000198 17 C -0.006447 0.000118 -0.000584 0.000210 -0.000004 -0.000005 18 H -0.000585 0.000000 0.000054 0.000013 0.000000 -0.000004 19 H 0.006612 0.000028 0.000310 -0.000392 0.000010 0.000051 20 H 0.000079 -0.000002 0.000011 0.000000 0.000000 0.000000 21 C -0.000012 0.000000 0.000000 0.000886 -0.000008 -0.000005 22 H 0.000000 0.000000 0.000000 -0.000029 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 -0.000026 0.000000 0.000001 24 H 0.000000 0.000000 0.000000 -0.000005 0.000000 0.000000 7 8 9 10 11 12 1 C -0.005928 -0.000048 -0.014466 0.001036 -0.015151 -0.000230 2 H 0.000011 0.000001 0.000068 -0.000002 0.001034 -0.000012 3 H 0.000016 0.000002 -0.000307 -0.000011 0.000796 -0.000004 4 C -0.011673 0.000775 -0.007287 -0.000019 0.210681 -0.008995 5 H 0.000072 -0.000002 -0.000005 0.000001 -0.005985 0.000062 6 H -0.000358 -0.000012 0.000003 0.000003 -0.004820 0.000032 7 C 5.541836 0.400688 0.388290 -0.041150 0.261370 -0.095784 8 H 0.400688 0.457013 -0.040151 -0.002384 -0.053435 0.002563 9 C 0.388290 -0.040151 5.514222 0.402213 -0.058526 0.001924 10 H -0.041150 -0.002384 0.402213 0.440270 0.001796 -0.000057 11 C 0.261370 -0.053435 -0.058526 0.001796 5.094527 0.375361 12 H -0.095784 0.002563 0.001924 -0.000057 0.375361 0.542037 13 C -0.070969 0.001831 0.280885 -0.048537 -0.011146 0.000308 14 H 0.001034 -0.000023 -0.082895 0.001414 0.000167 0.000197 15 O 0.003951 -0.000020 -0.060562 -0.003940 -0.000007 -0.000001 16 O -0.057701 -0.007989 0.003820 -0.000013 0.228855 -0.040773 17 C -0.000403 -0.000015 -0.032368 -0.003681 0.000001 -0.000001 18 H -0.002950 0.000179 -0.001358 -0.002091 0.000061 0.000000 19 H 0.000362 -0.000008 0.001404 0.000715 -0.000071 0.000000 20 H 0.000020 0.000000 0.000212 -0.000060 0.000000 0.000000 21 C -0.033943 -0.007291 0.000728 -0.000007 -0.114891 -0.002073 22 H -0.012839 -0.001745 -0.001058 0.000028 -0.003900 -0.001817 23 H 0.000363 0.000625 0.000042 -0.000001 -0.006800 0.010158 24 H 0.000469 0.000125 0.000004 0.000000 0.004504 -0.000253 13 14 15 16 17 18 1 C 0.201944 -0.007969 -0.009313 0.000109 -0.006447 -0.000585 2 H -0.005000 0.000075 0.000031 -0.000001 0.000118 0.000000 3 H -0.005086 -0.000049 0.000051 -0.000001 -0.000584 0.000054 4 C -0.011065 -0.000371 0.000158 -0.005135 0.000210 0.000013 5 H 0.000956 -0.000004 -0.000002 0.000059 -0.000004 0.000000 6 H 0.000705 -0.000003 -0.000002 0.000198 -0.000005 -0.000004 7 C -0.070969 0.001034 0.003951 -0.057701 -0.000403 -0.002950 8 H 0.001831 -0.000023 -0.000020 -0.007989 -0.000015 0.000179 9 C 0.280885 -0.082895 -0.060562 0.003820 -0.032368 -0.001358 10 H -0.048537 0.001414 -0.003940 -0.000013 -0.003681 -0.002091 11 C -0.011146 0.000167 -0.000007 0.228855 0.000001 0.000061 12 H 0.000308 0.000197 -0.000001 -0.040773 -0.000001 0.000000 13 C 5.020592 0.404654 0.225152 -0.000022 -0.103033 -0.005584 14 H 0.404654 0.450359 -0.024482 -0.000001 0.003587 -0.000178 15 O 0.225152 -0.024482 8.387312 0.000000 0.227514 -0.041412 16 O -0.000022 -0.000001 0.000000 8.391260 0.000000 0.000000 17 C -0.103033 0.003587 0.227514 0.000000 5.108986 0.355450 18 H -0.005584 -0.000178 -0.041412 0.000000 0.355450 0.572859 19 H -0.004470 -0.000055 -0.037464 0.000000 0.351021 -0.044015 20 H 0.004294 -0.000025 -0.021703 0.000000 0.378234 -0.031946 21 C -0.000023 0.000000 0.000000 0.233696 0.000000 0.000000 22 H 0.000002 0.000000 0.000000 -0.044517 0.000000 -0.000001 23 H 0.000000 0.000000 0.000000 -0.038195 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 -0.021507 0.000000 0.000000 19 20 21 22 23 24 1 C 0.006612 0.000079 -0.000012 0.000000 0.000000 0.000000 2 H 0.000028 -0.000002 0.000000 0.000000 0.000000 0.000000 3 H 0.000310 0.000011 0.000000 0.000000 0.000000 0.000000 4 C -0.000392 0.000000 0.000886 -0.000029 -0.000026 -0.000005 5 H 0.000010 0.000000 -0.000008 0.000000 0.000000 0.000000 6 H 0.000051 0.000000 -0.000005 0.000000 0.000001 0.000000 7 C 0.000362 0.000020 -0.033943 -0.012839 0.000363 0.000469 8 H -0.000008 0.000000 -0.007291 -0.001745 0.000625 0.000125 9 C 0.001404 0.000212 0.000728 -0.001058 0.000042 0.000004 10 H 0.000715 -0.000060 -0.000007 0.000028 -0.000001 0.000000 11 C -0.000071 0.000000 -0.114891 -0.003900 -0.006800 0.004504 12 H 0.000000 0.000000 -0.002073 -0.001817 0.010158 -0.000253 13 C -0.004470 0.004294 -0.000023 0.000002 0.000000 0.000000 14 H -0.000055 -0.000025 0.000000 0.000000 0.000000 0.000000 15 O -0.037464 -0.021703 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.233696 -0.044517 -0.038195 -0.021507 17 C 0.351021 0.378234 0.000000 0.000000 0.000000 0.000000 18 H -0.044015 -0.031946 0.000000 -0.000001 0.000000 0.000000 19 H 0.546361 -0.029210 0.000000 0.000000 0.000000 0.000000 20 H -0.029210 0.487639 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 5.131065 0.342647 0.351539 0.380192 22 H 0.000000 0.000000 0.342647 0.616576 -0.048444 -0.031793 23 H 0.000000 0.000000 0.351539 -0.048444 0.571056 -0.029492 24 H 0.000000 0.000000 0.380192 -0.031793 -0.029492 0.475111 Mulliken atomic charges: 1 1 C -0.459249 2 H 0.206282 3 H 0.210775 4 C -0.394823 5 H 0.206865 6 H 0.221846 7 C -0.264785 8 H 0.249323 9 C -0.294832 10 H 0.254479 11 C 0.095579 12 H 0.217358 13 C 0.123611 14 H 0.254569 15 O -0.645261 16 O -0.642141 17 C -0.278581 18 H 0.201509 19 H 0.208810 20 H 0.212459 21 C -0.282501 22 H 0.186890 23 H 0.189173 24 H 0.222645 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042192 4 C 0.033889 7 C -0.015462 9 C -0.040353 11 C 0.312937 13 C 0.378179 15 O -0.645261 16 O -0.642141 17 C 0.344197 21 C 0.316206 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -1.130865 2 H 0.581623 3 H 0.533803 4 C -1.050073 5 H 0.587511 6 H 0.546939 7 C -0.237604 8 H 0.563815 9 C -0.415106 10 H 0.557526 11 C -0.191666 12 H 0.449118 13 C -0.271148 14 H 0.523543 15 O -0.570826 16 O -0.542801 17 C -1.108043 18 H 0.211012 19 H 0.274726 20 H 0.769073 21 C -1.483815 22 H 0.190695 23 H 0.426842 24 H 0.785723 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015438 2 H 0.000000 3 H 0.000000 4 C 0.084376 5 H 0.000000 6 H 0.000000 7 C 0.326211 8 H 0.000000 9 C 0.142420 10 H 0.000000 11 C 0.257451 12 H 0.000000 13 C 0.252395 14 H 0.000000 15 O -0.570826 16 O -0.542801 17 C 0.146768 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 C -0.080555 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1932.2158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8560 Y= -0.7010 Z= -0.1364 Tot= 1.1148 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.2707 YY= -56.9905 ZZ= -60.7791 XY= -7.0567 XZ= -7.7474 YZ= -2.3924 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5906 YY= 4.6896 ZZ= 0.9010 XY= -7.0567 XZ= -7.7474 YZ= -2.3924 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.6123 YYY= 5.3628 ZZZ= -1.1493 XYY= -0.5096 XXY= -16.5624 XXZ= 10.4851 XZZ= -7.0391 YZZ= 1.5689 YYZ= 5.1322 XYZ= 0.4066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1661.7453 YYYY= -588.0697 ZZZZ= -196.6967 XXXY= -58.6537 XXXZ= -56.6992 YYYX= 0.8658 YYYZ= -7.0590 ZZZX= 6.6810 ZZZY= 0.7756 XXYY= -381.1806 XXZZ= -298.8708 YYZZ= -136.6656 XXYZ= -24.0214 YYXZ= -1.1278 ZZXY= 4.4861 N-N= 5.407404545934D+02 E-N=-2.152943810492D+03 KE= 4.569835004792D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.308 -0.996 97.611 4.299 4.300 59.624 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 -0.008810585 -0.043456980 0.026151201 2 1 0.005193298 -0.029883960 0.012290339 3 1 -0.009800325 -0.018382837 0.002024042 4 6 -0.030965024 0.024901880 0.026455276 5 1 -0.015480382 0.024538986 0.017549319 6 1 -0.024044028 0.009109723 0.005528593 7 6 0.023519391 -0.113635973 -0.009163012 8 1 0.008693583 -0.014740298 -0.011631239 9 6 -0.055852069 0.098943213 0.018023358 10 1 0.000023965 -0.001484294 -0.001115911 11 6 0.025070037 0.021962351 -0.035401147 12 1 0.024898232 0.005166436 -0.002474591 13 6 0.029876800 -0.010159179 -0.026520918 14 1 0.022814278 0.006613965 -0.007997584 15 8 0.023086254 0.004747092 0.001961033 16 8 0.008336803 0.013924050 -0.007415615 17 6 -0.001142718 -0.009852768 -0.010038719 18 1 -0.006394377 0.000126213 -0.008639163 19 1 0.000911756 0.004187375 -0.006258977 20 1 0.001980330 -0.008757979 0.001303133 21 6 -0.007850236 0.016859575 -0.000009834 22 1 -0.012811338 0.010755487 0.008148440 23 1 0.000605214 0.002590106 0.012461867 24 1 -0.001858856 0.005927817 -0.005229891 ------------------------------------------------------------------- Cartesian Forces: Max 0.113635973 RMS 0.024464328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.106005172 RMS 0.019942592 Search for a saddle point. Step number 1 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06323 -0.03439 -0.00747 -0.00247 -0.00041 Eigenvalues --- 0.00113 0.00125 0.00737 0.00837 0.01638 Eigenvalues --- 0.01820 0.02315 0.02419 0.02884 0.03378 Eigenvalues --- 0.03811 0.04028 0.04076 0.04386 0.04668 Eigenvalues --- 0.05520 0.05994 0.06661 0.07033 0.07242 Eigenvalues --- 0.07813 0.08419 0.09750 0.10116 0.10499 Eigenvalues --- 0.10864 0.11312 0.12232 0.12618 0.14213 Eigenvalues --- 0.15103 0.15390 0.16203 0.17303 0.20094 Eigenvalues --- 0.20659 0.22255 0.25104 0.31674 0.34001 Eigenvalues --- 0.36544 0.37821 0.38179 0.38977 0.39513 Eigenvalues --- 0.39817 0.40008 0.40113 0.40249 0.40296 Eigenvalues --- 0.40507 0.40543 0.40696 0.40803 0.41226 Eigenvalues --- 0.42421 0.44014 0.48590 0.52232 0.52501 Eigenvalues --- 1.18926 Eigenvectors required to have negative eigenvalues: R8 R4 D43 D52 R3 1 -0.67293 -0.52372 -0.14984 0.12860 0.11808 D44 D55 D49 D46 D59 1 -0.11523 -0.11152 0.10529 -0.10076 -0.09667 RFO step: Lambda0=5.164039762D-02 Lambda=-1.07138999D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.12728963 RMS(Int)= 0.00808506 Iteration 2 RMS(Cart)= 0.01186011 RMS(Int)= 0.00089566 Iteration 3 RMS(Cart)= 0.00013503 RMS(Int)= 0.00089276 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00089276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00750 0.00000 0.00564 0.00564 2.02765 R2 2.02201 0.00480 0.00000 0.00186 0.00186 2.02387 R3 2.66507 0.06313 0.00000 0.00007 -0.00048 2.66459 R4 4.37148 -0.05840 0.00000 0.16550 0.16473 4.53621 R5 5.10788 0.00354 0.00000 0.02863 0.02858 5.13645 R6 2.02201 0.00716 0.00000 0.00530 0.00530 2.02731 R7 2.02201 0.00541 0.00000 0.00287 0.00287 2.02487 R8 4.37148 -0.06476 0.00000 -0.02443 -0.02436 4.34712 R9 2.02201 -0.01117 0.00000 0.01161 0.01161 2.03362 R10 2.63146 -0.05567 0.00000 -0.02726 -0.02671 2.60475 R11 2.63786 0.06018 0.00000 0.01260 0.01302 2.65088 R12 2.02201 0.00101 0.00000 0.00209 0.00209 2.02410 R13 2.63786 0.04736 0.00000 0.00729 0.00758 2.64545 R14 2.02201 0.00918 0.00000 0.00256 0.00256 2.02456 R15 2.70231 0.04119 0.00000 0.00436 0.00436 2.70667 R16 2.02201 0.00460 0.00000 -0.00047 -0.00047 2.02154 R17 2.70231 0.00848 0.00000 -0.02287 -0.02271 2.67960 R18 2.70231 0.01583 0.00000 0.01186 0.01208 2.71439 R19 2.70231 0.02895 0.00000 0.02321 0.02321 2.72552 R20 2.02201 0.00434 0.00000 0.00459 0.00459 2.02660 R21 2.02201 -0.00126 0.00000 0.00298 0.00328 2.02529 R22 2.02201 0.00723 0.00000 0.00554 0.00554 2.02754 R23 2.02201 -0.00295 0.00000 0.01028 0.01028 2.03229 R24 2.02201 0.01195 0.00000 0.01064 0.01064 2.03264 R25 2.02201 0.00687 0.00000 0.00558 0.00558 2.02759 A1 1.91752 0.00075 0.00000 0.02075 0.01864 1.93616 A2 1.82887 0.01380 0.00000 0.03783 0.03725 1.86611 A3 1.88653 -0.01563 0.00000 -0.03618 -0.03625 1.85028 A4 2.32016 -0.02002 0.00000 -0.06260 -0.06289 2.25727 A5 1.96764 0.00890 0.00000 0.03927 0.03834 2.00597 A6 1.91067 -0.00339 0.00000 -0.03955 -0.03958 1.87109 A7 0.86236 -0.01601 0.00000 -0.03057 -0.03005 0.83231 A8 1.94947 -0.00484 0.00000 -0.02105 -0.02085 1.92862 A9 2.12937 0.00637 0.00000 0.03089 0.02980 2.15916 A10 1.06496 0.01183 0.00000 -0.01526 -0.01523 1.04973 A11 1.82887 0.01088 0.00000 0.04198 0.04276 1.87163 A12 1.96764 0.00794 0.00000 0.04088 0.04091 2.00855 A13 1.94947 0.01858 0.00000 0.02279 0.02175 1.97122 A14 1.91752 0.00354 0.00000 0.02140 0.01641 1.93393 A15 1.88653 -0.02255 0.00000 -0.07499 -0.07521 1.81133 A16 1.91067 -0.01856 0.00000 -0.05271 -0.05282 1.85785 A17 2.01992 -0.02104 0.00000 -0.00377 -0.00376 2.01616 A18 2.02347 0.00714 0.00000 -0.02283 -0.02289 2.00058 A19 2.23828 0.01381 0.00000 0.02420 0.02335 2.26164 A20 2.01992 -0.00675 0.00000 -0.00592 -0.00562 2.01430 A21 2.23828 0.01636 0.00000 0.01164 0.01092 2.24920 A22 2.02347 -0.00969 0.00000 -0.00657 -0.00624 2.01724 A23 1.94915 -0.02583 0.00000 -0.02872 -0.02880 1.92035 A24 1.86578 -0.00789 0.00000 -0.05960 -0.05840 1.80738 A25 1.93393 -0.02951 0.00000 0.02395 0.02356 1.95749 A26 1.96030 0.01234 0.00000 0.07683 0.07595 2.03625 A27 1.83740 0.05617 0.00000 -0.01605 -0.01566 1.82174 A28 1.91841 -0.00598 0.00000 0.00672 0.00633 1.92473 A29 1.94915 -0.01591 0.00000 -0.05480 -0.05441 1.89474 A30 1.86578 -0.00799 0.00000 -0.05047 -0.04947 1.81632 A31 1.93393 -0.00445 0.00000 -0.01656 -0.01646 1.91747 A32 1.96030 0.01044 0.00000 0.06067 0.05770 2.01800 A33 1.83740 0.01916 0.00000 0.04926 0.04850 1.88590 A34 1.91841 -0.00107 0.00000 0.01376 0.01088 1.92929 A35 1.91063 0.01543 0.00000 0.02888 0.02872 1.93936 A36 1.91063 0.10601 0.00000 -0.03744 -0.03744 1.87320 A37 1.91063 0.00788 0.00000 0.01293 0.01256 1.92319 A38 1.91063 -0.01160 0.00000 -0.01844 -0.01769 1.89294 A39 1.91063 0.00143 0.00000 -0.00804 -0.00802 1.90261 A40 1.91063 -0.00295 0.00000 0.00082 0.00031 1.91094 A41 1.91063 -0.00173 0.00000 0.00065 0.00065 1.91129 A42 1.91063 0.00697 0.00000 0.01208 0.01217 1.92281 A43 2.04837 -0.00623 0.00000 0.04058 0.04021 2.08858 A44 1.91063 0.02791 0.00000 0.00936 0.00931 1.91995 A45 1.91063 0.00423 0.00000 -0.00462 -0.00463 1.90600 A46 1.91063 -0.01418 0.00000 -0.00062 -0.00067 1.90996 A47 1.91063 -0.00694 0.00000 -0.02173 -0.02174 1.88889 A48 1.91063 -0.00860 0.00000 0.01871 0.01863 1.92927 A49 1.91063 -0.00242 0.00000 -0.00111 -0.00113 1.90950 D1 0.00000 -0.00093 0.00000 0.00592 0.00687 0.00687 D2 2.08482 0.01450 0.00000 0.08037 0.08220 2.16703 D3 -2.03830 0.01028 0.00000 0.05917 0.06049 -1.97781 D4 -2.08482 -0.01534 0.00000 -0.06426 -0.06539 -2.15022 D5 0.00000 0.00010 0.00000 0.01019 0.00994 0.00994 D6 2.16006 -0.00413 0.00000 -0.01100 -0.01177 2.14829 D7 2.03830 -0.01387 0.00000 -0.02551 -0.02543 2.01287 D8 -2.16006 0.00156 0.00000 0.04894 0.04990 -2.11016 D9 0.00000 -0.00266 0.00000 0.02775 0.02819 0.02819 D10 -3.04911 -0.00109 0.00000 -0.04895 -0.05041 -3.09952 D11 -0.96429 0.01434 0.00000 0.02550 0.02492 -0.93937 D12 1.19578 0.01012 0.00000 0.00431 0.00321 1.19898 D13 2.50827 0.00111 0.00000 0.01748 0.01733 2.52559 D14 0.35766 0.00343 0.00000 0.01022 0.00948 0.36714 D15 -1.73249 0.01213 0.00000 0.03380 0.03375 -1.69875 D16 -1.68665 -0.00921 0.00000 -0.00174 -0.00177 -1.68842 D17 2.44593 -0.00688 0.00000 -0.00899 -0.00962 2.43631 D18 0.35578 0.00182 0.00000 0.01459 0.01465 0.37042 D19 0.50521 -0.00369 0.00000 0.00461 0.00445 0.50966 D20 -1.64540 -0.00137 0.00000 -0.00265 -0.00340 -1.64879 D21 2.54763 0.00734 0.00000 0.02093 0.02087 2.56850 D22 -1.51191 -0.01519 0.00000 -0.03735 -0.03690 -1.54882 D23 2.62067 -0.01286 0.00000 -0.04461 -0.04475 2.57591 D24 0.53051 -0.00416 0.00000 -0.02102 -0.02049 0.51002 D25 1.53778 -0.00194 0.00000 -0.01710 -0.01471 1.52307 D26 2.92154 0.00258 0.00000 0.05033 0.05074 2.97228 D27 -1.72608 0.00101 0.00000 0.06397 0.06402 -1.66206 D28 -0.00250 -0.00161 0.00000 0.01461 0.01393 0.01142 D29 -0.50521 0.00986 0.00000 -0.05405 -0.05379 -0.55900 D30 1.64540 0.00379 0.00000 -0.01659 -0.01573 1.62966 D31 -2.54763 -0.02502 0.00000 -0.03130 -0.03088 -2.57851 D32 -2.50827 -0.00007 0.00000 -0.07289 -0.07171 -2.57997 D33 -0.35766 -0.00615 0.00000 -0.03543 -0.03365 -0.39131 D34 1.73249 -0.03495 0.00000 -0.05014 -0.04880 1.68370 D35 1.68665 0.01973 0.00000 -0.02386 -0.02519 1.66146 D36 -2.44593 0.01365 0.00000 0.01360 0.01286 -2.43307 D37 -0.35578 -0.01515 0.00000 -0.00111 -0.00228 -0.35806 D38 0.00000 -0.00500 0.00000 -0.02036 -0.02016 -0.02016 D39 3.07968 -0.00698 0.00000 -0.03799 -0.03755 3.04213 D40 -3.07968 -0.00341 0.00000 0.02979 0.03008 -3.04960 D41 0.00000 -0.00539 0.00000 0.01216 0.01268 0.01268 D42 -2.46991 0.00072 0.00000 0.10362 0.10331 -2.36660 D43 1.71732 0.02046 0.00000 0.14695 0.14793 1.86525 D44 -0.36996 -0.01427 0.00000 0.10684 0.10682 -0.26314 D45 0.60966 -0.00172 0.00000 0.05396 0.05399 0.66366 D46 -1.48629 0.01803 0.00000 0.09729 0.09862 -1.38768 D47 2.70961 -0.01670 0.00000 0.05718 0.05750 2.76712 D48 -0.60966 0.00261 0.00000 -0.03936 -0.03922 -0.64889 D49 1.48629 -0.01161 0.00000 -0.10060 -0.10276 1.38354 D50 -2.70961 0.00483 0.00000 -0.01983 -0.01806 -2.72767 D51 2.46991 0.00071 0.00000 -0.05700 -0.05662 2.41329 D52 -1.71732 -0.01350 0.00000 -0.11824 -0.12016 -1.83748 D53 0.36996 0.00294 0.00000 -0.03747 -0.03546 0.33450 D54 -3.12439 0.03001 0.00000 0.18768 0.18731 -2.93709 D55 1.04884 0.04308 0.00000 0.21883 0.21881 1.26765 D56 -1.06604 -0.00148 0.00000 0.13307 0.13347 -0.93257 D57 -1.06440 -0.00233 0.00000 0.02019 0.02014 -1.04426 D58 1.04556 -0.01225 0.00000 -0.02479 -0.02550 1.02006 D59 -3.12275 0.01090 0.00000 0.08395 0.08377 -3.03898 D60 -1.04720 0.00226 0.00000 -0.00217 -0.00253 -1.04973 D61 1.04720 -0.00363 0.00000 -0.00454 -0.00543 1.04177 D62 3.14159 -0.00133 0.00000 -0.00596 -0.00606 3.13554 D63 -1.04720 -0.00840 0.00000 0.10972 0.10977 -0.93742 D64 1.04720 0.00279 0.00000 0.08601 0.08601 1.13320 D65 3.14159 -0.00627 0.00000 0.08145 0.08140 -3.06019 D66 -0.52143 0.00966 0.00000 0.00439 0.00484 -0.51659 D67 1.57297 0.01040 0.00000 0.00944 0.00958 1.58255 D68 -2.61582 0.01075 0.00000 0.01814 0.01812 -2.59771 Item Value Threshold Converged? Maximum Force 0.106005 0.000450 NO RMS Force 0.019943 0.000300 NO Maximum Displacement 0.686764 0.001800 NO RMS Displacement 0.131546 0.001200 NO Predicted change in Energy=-3.081667D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.885818 1.968419 -1.421976 2 1 0 2.879430 2.006647 -1.018771 3 1 0 1.888200 1.545874 -2.406081 4 6 0 1.357778 3.273059 -1.336517 5 1 0 2.116288 3.895184 -0.902316 6 1 0 1.012316 3.684872 -2.263455 7 6 0 -1.117834 2.232131 0.166082 8 1 0 -2.187309 2.349827 0.144607 9 6 0 -0.661843 0.933344 0.094372 10 1 0 -1.422770 0.181162 0.044503 11 6 0 -0.396808 3.435193 0.142324 12 1 0 0.073256 3.732238 1.058076 13 6 0 0.654781 0.468920 -0.008382 14 1 0 1.212871 0.454751 0.904145 15 8 0 0.620705 -0.823459 -0.590847 16 8 0 -1.356886 4.417281 -0.264198 17 6 0 -0.007553 -0.792681 -1.882191 18 1 0 -1.016189 -0.438968 -1.794765 19 1 0 0.549749 -0.131169 -2.514989 20 1 0 -0.009753 -1.783634 -2.293514 21 6 0 -2.247972 4.633437 0.849098 22 1 0 -2.658481 3.695838 1.179197 23 1 0 -1.696218 5.065094 1.665319 24 1 0 -3.031538 5.304431 0.554112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072987 0.000000 3 H 1.070986 1.766204 0.000000 4 C 1.410040 2.005040 2.099638 0.000000 5 H 2.008876 2.040226 2.798676 1.072804 0.000000 6 H 2.101738 2.802106 2.315778 1.071517 1.765131 7 C 3.407844 4.175266 4.015372 3.077335 3.790352 8 H 4.380642 5.209902 4.874642 3.951422 4.690962 9 C 3.140266 3.864154 3.623559 3.405962 4.181375 10 H 4.036286 4.792898 4.339392 4.381608 5.216834 11 C 3.131907 3.758008 3.909623 2.300398 2.760166 12 H 3.542188 3.894301 4.480468 2.755888 2.836136 13 C 2.400458 2.886963 2.903466 3.181405 3.830719 14 H 2.855677 2.980504 3.550241 3.603390 3.989491 15 O 3.175826 3.646156 3.242739 4.228564 4.959775 16 O 4.225223 4.932233 4.833552 3.135047 3.569695 17 C 3.379398 4.112956 3.055681 4.323440 5.238983 18 H 3.788949 4.664660 3.570544 4.429995 5.421601 19 H 2.718093 3.498047 2.148438 3.691947 4.611538 20 H 4.293096 4.933414 3.834126 5.325047 6.221290 21 C 5.417409 6.056337 6.102225 4.430460 4.760172 22 H 5.513686 6.192971 6.176477 4.757930 5.212567 23 H 5.652590 6.123317 6.466008 4.642123 4.743063 24 H 6.262132 6.949021 6.862457 5.192981 5.532385 6 7 8 9 10 6 H 0.000000 7 C 3.542689 0.000000 8 H 4.221221 1.076146 0.000000 9 C 3.991624 1.378376 2.082306 0.000000 10 H 4.851009 2.077075 2.301662 1.071109 0.000000 11 C 2.799239 1.402783 2.093781 2.516306 3.413339 12 H 3.452049 2.112976 2.802791 3.050066 3.984415 13 C 3.944050 2.506295 3.411553 1.399909 2.098051 14 H 4.528531 3.022582 3.966036 2.097459 2.785756 15 O 4.824523 3.596122 4.300649 2.280529 2.364048 16 O 3.185368 2.239903 2.265191 3.570641 4.247863 17 C 4.608035 3.818068 4.328350 2.704452 2.581348 18 H 4.619585 3.315121 3.593059 2.361703 1.983123 19 H 3.852196 3.943877 4.551954 3.067557 3.246441 20 H 5.563280 4.837750 5.269885 3.675485 3.365021 21 C 4.606217 2.740436 2.390577 4.095864 4.599031 22 H 5.032565 2.354237 1.761852 3.576979 3.894542 23 H 4.967538 3.256980 3.150621 4.539732 5.153117 24 H 5.187910 3.640310 3.100016 4.993317 5.394045 11 12 13 14 15 11 C 0.000000 12 H 1.071353 0.000000 13 C 3.150766 3.482061 0.000000 14 H 3.471955 3.473376 1.069753 0.000000 15 O 4.439481 4.875759 1.417981 2.054138 0.000000 16 O 1.432308 2.064703 4.438671 4.865215 5.610964 17 C 4.703733 5.396906 2.354036 3.287734 1.436393 18 H 4.375509 5.169580 2.609131 3.612694 2.068012 19 H 4.547111 5.283914 2.579576 3.531785 2.046123 20 H 5.772285 6.454835 3.276802 4.090257 2.053896 21 C 2.315626 2.498785 5.148247 5.426037 6.330913 22 H 2.501640 2.734662 4.775044 5.056448 5.857488 23 H 2.581581 2.297017 5.427089 5.504312 6.718145 24 H 3.256597 3.516463 6.106350 6.454218 7.225015 16 17 18 19 20 16 O 0.000000 17 C 5.619814 0.000000 18 H 5.103124 1.072428 0.000000 19 H 5.421229 1.071736 1.750893 0.000000 20 H 6.662150 1.072930 1.752081 1.758617 0.000000 21 C 1.442284 6.474734 5.851205 6.468833 7.487619 22 H 2.073166 6.045355 5.351467 6.211741 7.007146 23 H 2.063454 7.053365 6.536768 7.037080 8.088362 24 H 2.064249 7.228751 6.524223 7.196579 8.214671 21 22 23 24 21 C 0.000000 22 H 1.075441 0.000000 23 H 1.075629 1.742735 0.000000 24 H 1.072952 1.765636 1.753608 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 -1.117226 1.955155 -0.090156 2 1 0 -1.372098 2.602906 -0.906709 3 1 0 -1.764123 2.121984 0.746925 4 6 0 0.255094 2.145648 0.171876 5 1 0 0.611864 2.882357 -0.521581 6 1 0 0.490659 2.425377 1.179055 7 6 0 0.777465 -0.877361 -0.070068 8 1 0 1.306663 -1.652653 0.456204 9 6 0 -0.556709 -1.126838 -0.310189 10 1 0 -0.916805 -2.074163 0.036481 11 6 0 1.524912 0.286872 -0.301774 12 1 0 1.852088 0.455977 -1.307834 13 6 0 -1.522595 -0.279851 -0.866448 14 1 0 -1.502564 -0.192494 -1.932440 15 8 0 -2.797370 -0.718693 -0.427091 16 8 0 2.652426 0.165678 0.573172 17 6 0 -2.881772 -0.710068 1.006794 18 1 0 -2.141166 -1.363227 1.425109 19 1 0 -2.711299 0.290569 1.350717 20 1 0 -3.858925 -1.041067 1.301395 21 6 0 3.516195 -0.849665 0.022569 22 1 0 2.960569 -1.755587 -0.142231 23 1 0 3.899176 -0.512918 -0.924481 24 1 0 4.333329 -1.026303 0.695115 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1159606 0.7218095 0.5988429 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 537.2723060473 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -457.985085607 A.U. after 15 cycles Convg = 0.4139D-08 -V/T = 2.0025 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 -0.006279685 -0.024390794 0.021519988 2 1 0.001602526 -0.024655859 0.010805253 3 1 -0.009874767 -0.014195070 0.002913081 4 6 -0.020724752 0.016780389 0.019239033 5 1 -0.015262715 0.016816382 0.013602373 6 1 -0.020778656 0.004232175 0.005736287 7 6 0.016420338 -0.073036108 -0.003891220 8 1 0.005688242 -0.006384308 -0.009745858 9 6 -0.033273746 0.066282618 0.010827031 10 1 0.000397350 -0.001297592 -0.003958870 11 6 0.015540366 0.008882910 -0.033343936 12 1 0.020552054 -0.000423724 -0.003954981 13 6 0.014138113 -0.007714269 -0.018997398 14 1 0.019456785 0.008622276 -0.008496789 15 8 0.016415313 0.004734970 0.003730288 16 8 0.005499643 0.013051673 0.002514741 17 6 0.001392930 -0.007273442 -0.005712759 18 1 -0.003927008 -0.000634642 -0.006596066 19 1 -0.000258781 0.002324046 -0.006655151 20 1 0.002481635 -0.005772956 0.002140113 21 6 -0.000928862 0.013915527 0.001342494 22 1 -0.007096250 0.003782045 0.004121290 23 1 0.001167624 0.003977964 0.007168790 24 1 -0.002347699 0.002375787 -0.004307735 ------------------------------------------------------------------- Cartesian Forces: Max 0.073036108 RMS 0.016651908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066067580 RMS 0.013504452 Search for a saddle point. Step number 2 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06454 -0.01348 -0.00470 -0.00207 -0.00022 Eigenvalues --- 0.00112 0.00296 0.00737 0.00872 0.01650 Eigenvalues --- 0.01819 0.02314 0.02401 0.02881 0.03371 Eigenvalues --- 0.03780 0.03995 0.04060 0.04376 0.04614 Eigenvalues --- 0.05511 0.06015 0.06653 0.07007 0.07236 Eigenvalues --- 0.07802 0.08408 0.09749 0.10140 0.10510 Eigenvalues --- 0.10864 0.11288 0.12226 0.12613 0.14199 Eigenvalues --- 0.15099 0.15379 0.16199 0.17284 0.20084 Eigenvalues --- 0.20641 0.22279 0.25173 0.31670 0.33994 Eigenvalues --- 0.36536 0.37827 0.38326 0.38977 0.39513 Eigenvalues --- 0.39816 0.40008 0.40115 0.40249 0.40294 Eigenvalues --- 0.40507 0.40543 0.40700 0.40803 0.41221 Eigenvalues --- 0.42427 0.43987 0.48577 0.52217 0.52456 Eigenvalues --- 1.18877 Eigenvectors required to have negative eigenvalues: R8 R4 D43 D52 R3 1 0.66593 0.54636 0.14326 -0.13935 -0.12196 D49 D59 D46 A43 D44 1 -0.11537 0.10846 0.10321 0.09916 0.09739 RFO step: Lambda0=3.498980464D-02 Lambda=-7.69102323D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.341 Iteration 1 RMS(Cart)= 0.05366817 RMS(Int)= 0.00163258 Iteration 2 RMS(Cart)= 0.00189093 RMS(Int)= 0.00080013 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00080012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02765 0.00467 0.00000 0.00232 0.00232 2.02997 R2 2.02387 0.00290 0.00000 0.00008 0.00008 2.02395 R3 2.66459 0.03966 0.00000 -0.01595 -0.01644 2.64815 R4 4.53621 -0.04684 0.00000 0.20377 0.20259 4.73880 R5 5.13645 0.00337 0.00000 0.03541 0.03545 5.17190 R6 2.02731 0.00447 0.00000 0.00226 0.00226 2.02957 R7 2.02487 0.00336 0.00000 0.00072 0.00072 2.02560 R8 4.34712 -0.05644 0.00000 -0.08871 -0.08844 4.25868 R9 2.03362 -0.00616 0.00000 0.00237 0.00237 2.03599 R10 2.60475 -0.03520 0.00000 -0.00450 -0.00397 2.60079 R11 2.65088 0.03515 0.00000 -0.00326 -0.00265 2.64822 R12 2.02410 0.00081 0.00000 0.00205 0.00205 2.02616 R13 2.64545 0.02983 0.00000 -0.00833 -0.00825 2.63719 R14 2.02456 0.00552 0.00000 0.00241 0.00241 2.02698 R15 2.70667 0.02485 0.00000 0.00092 0.00092 2.70759 R16 2.02154 0.00279 0.00000 -0.00206 -0.00206 2.01948 R17 2.67960 0.00439 0.00000 -0.02275 -0.02262 2.65697 R18 2.71439 0.00980 0.00000 0.00673 0.00707 2.72146 R19 2.72552 0.01572 0.00000 0.00095 0.00095 2.72647 R20 2.02660 0.00295 0.00000 0.00298 0.00298 2.02957 R21 2.02529 -0.00073 0.00000 0.00441 0.00495 2.03024 R22 2.02754 0.00451 0.00000 0.00257 0.00257 2.03011 R23 2.03229 0.00068 0.00000 0.00809 0.00809 2.04038 R24 2.03264 0.00764 0.00000 0.00503 0.00503 2.03767 R25 2.02759 0.00438 0.00000 0.00330 0.00330 2.03089 A1 1.93616 0.00038 0.00000 0.01792 0.01668 1.95285 A2 1.86611 0.01012 0.00000 0.02939 0.02822 1.89433 A3 1.85028 -0.01248 0.00000 -0.03390 -0.03413 1.81616 A4 2.25727 -0.01613 0.00000 -0.06300 -0.06345 2.19382 A5 2.00597 0.00680 0.00000 0.03561 0.03453 2.04050 A6 1.87109 -0.00379 0.00000 -0.02687 -0.02695 1.84414 A7 0.83231 -0.01276 0.00000 -0.00988 -0.00924 0.82307 A8 1.92862 -0.00275 0.00000 -0.02804 -0.02722 1.90140 A9 2.15916 0.00607 0.00000 0.03650 0.03487 2.19404 A10 1.04973 0.00835 0.00000 -0.02393 -0.02351 1.02622 A11 1.87163 0.00951 0.00000 0.03143 0.03167 1.90330 A12 2.00855 0.00694 0.00000 0.03734 0.03758 2.04613 A13 1.97122 0.01264 0.00000 0.02244 0.02123 1.99245 A14 1.93393 0.00110 0.00000 0.01353 0.00968 1.94361 A15 1.81133 -0.01809 0.00000 -0.05522 -0.05496 1.75636 A16 1.85785 -0.01467 0.00000 -0.05853 -0.05836 1.79949 A17 2.01616 -0.00979 0.00000 0.00010 0.00002 2.01618 A18 2.00058 0.00219 0.00000 -0.00751 -0.00769 1.99289 A19 2.26164 0.00747 0.00000 0.00568 0.00578 2.26741 A20 2.01430 -0.00315 0.00000 -0.00164 -0.00150 2.01279 A21 2.24920 0.00982 0.00000 0.00301 0.00253 2.25173 A22 2.01724 -0.00676 0.00000 -0.00256 -0.00234 2.01489 A23 1.92035 -0.01506 0.00000 0.01527 0.01540 1.93576 A24 1.80738 -0.00660 0.00000 -0.03727 -0.03730 1.77008 A25 1.95749 -0.01918 0.00000 -0.03382 -0.03434 1.92315 A26 2.03625 0.00664 0.00000 0.02079 0.02074 2.05699 A27 1.82174 0.03516 0.00000 0.02639 0.02655 1.84829 A28 1.92473 -0.00375 0.00000 0.00584 0.00429 1.92902 A29 1.89474 -0.01057 0.00000 -0.04482 -0.04456 1.85018 A30 1.81632 -0.00830 0.00000 -0.05432 -0.05348 1.76284 A31 1.91747 -0.00203 0.00000 -0.00892 -0.00920 1.90826 A32 2.01800 0.00767 0.00000 0.04905 0.04616 2.06416 A33 1.88590 0.01335 0.00000 0.03945 0.03919 1.92509 A34 1.92929 -0.00172 0.00000 0.01237 0.01015 1.93944 A35 1.93936 0.01128 0.00000 0.01688 0.01677 1.95613 A36 1.87320 0.06607 0.00000 0.02504 0.02504 1.89823 A37 1.92319 0.00551 0.00000 0.00647 0.00615 1.92934 A38 1.89294 -0.00805 0.00000 -0.01101 -0.01026 1.88268 A39 1.90261 0.00032 0.00000 -0.00744 -0.00749 1.89512 A40 1.91094 -0.00174 0.00000 0.00092 0.00032 1.91126 A41 1.91129 -0.00093 0.00000 0.00227 0.00227 1.91356 A42 1.92281 0.00491 0.00000 0.00873 0.00892 1.93173 A43 2.08858 -0.00611 0.00000 0.04539 0.04475 2.13333 A44 1.91995 0.01346 0.00000 -0.00158 -0.00160 1.91835 A45 1.90600 0.00439 0.00000 0.00892 0.00892 1.91492 A46 1.90996 -0.00936 0.00000 -0.00797 -0.00798 1.90198 A47 1.88889 -0.00257 0.00000 0.00223 0.00222 1.89111 A48 1.92927 -0.00461 0.00000 -0.00255 -0.00258 1.92669 A49 1.90950 -0.00114 0.00000 0.00127 0.00128 1.91078 D1 0.00687 -0.00045 0.00000 0.00082 0.00178 0.00865 D2 2.16703 0.01306 0.00000 0.06825 0.06990 2.23693 D3 -1.97781 0.00904 0.00000 0.03682 0.03791 -1.93990 D4 -2.15022 -0.01322 0.00000 -0.06867 -0.06949 -2.21971 D5 0.00994 0.00030 0.00000 -0.00124 -0.00137 0.00857 D6 2.14829 -0.00372 0.00000 -0.03267 -0.03336 2.11493 D7 2.01287 -0.01101 0.00000 -0.03728 -0.03719 1.97568 D8 -2.11016 0.00251 0.00000 0.03014 0.03094 -2.07922 D9 0.02819 -0.00151 0.00000 -0.00128 -0.00106 0.02713 D10 -3.09952 -0.00172 0.00000 -0.07755 -0.07929 3.10438 D11 -0.93937 0.01180 0.00000 -0.01013 -0.01116 -0.95053 D12 1.19898 0.00777 0.00000 -0.04155 -0.04316 1.15583 D13 2.52559 0.00152 0.00000 0.01708 0.01718 2.54278 D14 0.36714 0.00276 0.00000 0.01380 0.01322 0.38036 D15 -1.69875 0.01027 0.00000 0.03329 0.03340 -1.66535 D16 -1.68842 -0.00627 0.00000 0.00728 0.00737 -1.68105 D17 2.43631 -0.00503 0.00000 0.00399 0.00341 2.43972 D18 0.37042 0.00249 0.00000 0.02349 0.02358 0.39400 D19 0.50966 -0.00216 0.00000 0.01509 0.01512 0.52478 D20 -1.64879 -0.00091 0.00000 0.01180 0.01116 -1.63763 D21 2.56850 0.00660 0.00000 0.03130 0.03133 2.59984 D22 -1.54882 -0.01142 0.00000 -0.03704 -0.03655 -1.58537 D23 2.57591 -0.01018 0.00000 -0.04033 -0.04051 2.53540 D24 0.51002 -0.00267 0.00000 -0.02083 -0.02034 0.48969 D25 1.52307 -0.00215 0.00000 -0.00844 -0.00570 1.51737 D26 2.97228 0.00293 0.00000 0.07586 0.07568 3.04796 D27 -1.66206 0.00012 0.00000 0.09117 0.09139 -1.57067 D28 0.01142 -0.00144 0.00000 0.02138 0.02073 0.03215 D29 -0.55900 0.00585 0.00000 -0.01967 -0.01966 -0.57866 D30 1.62966 0.00138 0.00000 -0.00929 -0.00958 1.62008 D31 -2.57851 -0.01662 0.00000 -0.04155 -0.04101 -2.61952 D32 -2.57997 -0.00081 0.00000 -0.03516 -0.03423 -2.61420 D33 -0.39131 -0.00528 0.00000 -0.02478 -0.02415 -0.41547 D34 1.68370 -0.02328 0.00000 -0.05703 -0.05558 1.62812 D35 1.66146 0.01245 0.00000 -0.00030 -0.00135 1.66010 D36 -2.43307 0.00797 0.00000 0.01008 0.00872 -2.42435 D37 -0.35806 -0.01003 0.00000 -0.02217 -0.02270 -0.38076 D38 -0.02016 -0.00320 0.00000 0.01220 0.01258 -0.00758 D39 3.04213 -0.00497 0.00000 -0.00697 -0.00655 3.03558 D40 -3.04960 -0.00166 0.00000 0.03279 0.03330 -3.01630 D41 0.01268 -0.00343 0.00000 0.01362 0.01418 0.02687 D42 -2.36660 0.00138 0.00000 0.05494 0.05527 -2.31134 D43 1.86525 0.01692 0.00000 0.07805 0.07838 1.94363 D44 -0.26314 -0.00881 0.00000 0.03797 0.03810 -0.22504 D45 0.66366 -0.00079 0.00000 0.03489 0.03516 0.69881 D46 -1.38768 0.01476 0.00000 0.05801 0.05827 -1.32941 D47 2.76712 -0.01097 0.00000 0.01792 0.01799 2.78511 D48 -0.64889 0.00193 0.00000 -0.01555 -0.01515 -0.66404 D49 1.38354 -0.01131 0.00000 -0.08580 -0.08729 1.29625 D50 -2.72767 0.00272 0.00000 -0.00212 -0.00029 -2.72796 D51 2.41329 0.00030 0.00000 -0.03471 -0.03426 2.37903 D52 -1.83748 -0.01294 0.00000 -0.10496 -0.10640 -1.94387 D53 0.33450 0.00109 0.00000 -0.02128 -0.01940 0.31510 D54 -2.93709 0.01951 0.00000 0.00449 0.00422 -2.93286 D55 1.26765 0.02614 0.00000 -0.01229 -0.01188 1.25576 D56 -0.93257 -0.00237 0.00000 -0.05799 -0.05813 -0.99070 D57 -1.04426 -0.00252 0.00000 0.02588 0.02588 -1.01838 D58 1.02006 -0.00857 0.00000 -0.01000 -0.01049 1.00957 D59 -3.03898 0.00965 0.00000 0.08965 0.08968 -2.94930 D60 -1.04973 0.00140 0.00000 -0.00275 -0.00324 -1.05297 D61 1.04177 -0.00240 0.00000 -0.00455 -0.00553 1.03624 D62 3.13554 -0.00103 0.00000 -0.00484 -0.00508 3.13046 D63 -0.93742 -0.00457 0.00000 0.01053 0.01054 -0.92688 D64 1.13320 0.00297 0.00000 0.01771 0.01772 1.15093 D65 -3.06019 -0.00140 0.00000 0.01985 0.01982 -3.04037 D66 -0.51659 0.00727 0.00000 -0.00784 -0.00753 -0.52412 D67 1.58255 0.00806 0.00000 -0.00609 -0.00606 1.57648 D68 -2.59771 0.00888 0.00000 0.00277 0.00261 -2.59509 Item Value Threshold Converged? Maximum Force 0.066068 0.000450 NO RMS Force 0.013504 0.000300 NO Maximum Displacement 0.203723 0.001800 NO RMS Displacement 0.054239 0.001200 NO Predicted change in Energy=-1.614053D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870100 2.012689 -1.458064 2 1 0 2.860884 2.024522 -1.043161 3 1 0 1.851994 1.576828 -2.436222 4 6 0 1.315472 3.292558 -1.323602 5 1 0 2.032792 3.937656 -0.851604 6 1 0 0.904510 3.744126 -2.204605 7 6 0 -1.121872 2.219483 0.161257 8 1 0 -2.188673 2.360426 0.107786 9 6 0 -0.691952 0.914050 0.089485 10 1 0 -1.467937 0.180150 -0.004542 11 6 0 -0.384158 3.410931 0.151506 12 1 0 0.132993 3.687586 1.049589 13 6 0 0.611575 0.421206 0.015599 14 1 0 1.211915 0.443459 0.899416 15 8 0 0.617148 -0.857676 -0.568605 16 8 0 -1.304050 4.439006 -0.235477 17 6 0 0.031710 -0.854286 -1.884371 18 1 0 -0.990299 -0.526980 -1.841301 19 1 0 0.599563 -0.177865 -2.496123 20 1 0 0.074968 -1.851785 -2.280887 21 6 0 -2.214456 4.682335 0.857036 22 1 0 -2.668831 3.754462 1.170716 23 1 0 -1.675660 5.096572 1.694184 24 1 0 -2.967701 5.378339 0.535822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074215 0.000000 3 H 1.071026 1.777332 0.000000 4 C 1.401341 2.018628 2.114122 0.000000 5 H 2.024786 2.093445 2.849072 1.074002 0.000000 6 H 2.118387 2.851910 2.376669 1.071900 1.772311 7 C 3.408351 4.165451 4.000473 3.049089 3.732279 8 H 4.364223 5.189946 4.838698 3.898305 4.607477 9 C 3.188420 3.890845 3.645563 3.418167 4.177567 10 H 4.075955 4.818623 4.345770 4.378855 5.204946 11 C 3.102817 3.725541 3.880805 2.253597 2.669328 12 H 3.480106 3.819263 4.422798 2.680734 2.699315 13 C 2.507665 2.958207 2.980861 3.245550 3.890670 14 H 2.907473 2.998744 3.580602 3.615232 3.993660 15 O 3.255768 3.683290 3.307515 4.275760 5.007928 16 O 4.178152 4.881471 4.795410 3.059453 3.430084 17 C 3.432341 4.123032 3.086793 4.377080 5.294680 18 H 3.844304 4.688155 3.585885 4.491489 5.481929 19 H 2.736852 3.474935 2.156645 3.732448 4.657907 20 H 4.339780 4.931434 3.864885 5.377686 6.276428 21 C 5.400953 6.036041 6.084878 4.375734 4.638223 22 H 5.526857 6.202555 6.179802 4.723309 5.121386 23 H 5.658570 6.124605 6.472495 4.616099 4.645077 24 H 6.221535 6.907509 6.820117 5.114051 5.385671 6 7 8 9 10 6 H 0.000000 7 C 3.468150 0.000000 8 H 4.102385 1.077399 0.000000 9 C 3.977545 1.376276 2.081469 0.000000 10 H 4.813596 2.075121 2.299061 1.072195 0.000000 11 C 2.706094 1.401380 2.088480 2.516545 3.411286 12 H 3.344878 2.125828 2.835221 3.048743 3.997033 13 C 4.007108 2.501970 3.407413 1.395541 2.093533 14 H 4.541349 3.024186 3.983145 2.121828 2.840436 15 O 4.892408 3.609127 4.322767 2.299095 2.396420 16 O 3.039418 2.262050 2.284925 3.592433 4.268260 17 C 4.691452 3.868256 4.385563 2.747145 2.617776 18 H 4.686645 3.401560 3.684041 2.427656 2.025303 19 H 3.944615 3.971433 4.582305 3.089604 3.257407 20 H 5.657577 4.896092 5.345330 3.722455 3.419219 21 C 4.470104 2.782713 2.439939 4.136076 4.644274 22 H 4.915451 2.401718 1.817610 3.625611 3.949568 23 H 4.866923 3.306688 3.204112 4.586527 5.205768 24 H 5.017431 3.677738 3.146092 5.030718 5.437137 11 12 13 14 15 11 C 0.000000 12 H 1.072630 0.000000 13 C 3.154110 3.459395 0.000000 14 H 3.451479 3.422132 1.068661 0.000000 15 O 4.443217 4.848955 1.406010 2.049825 0.000000 16 O 1.432793 2.069086 4.458180 4.856177 5.644184 17 C 4.744451 5.408047 2.360722 3.290363 1.440135 18 H 4.454866 5.232742 2.629283 3.647331 2.076776 19 H 4.566958 5.266067 2.582203 3.505809 2.043961 20 H 5.815798 6.463750 3.275405 4.083518 2.052833 21 C 2.337570 2.556779 5.181861 5.450678 6.382958 22 H 2.525180 2.805238 4.817256 5.108477 5.924079 23 H 2.624732 2.381590 5.468833 5.533643 6.769804 24 H 3.270029 3.568880 6.136368 6.477225 7.277279 16 17 18 19 20 16 O 0.000000 17 C 5.702810 0.000000 18 H 5.228587 1.074005 0.000000 19 H 5.481766 1.074357 1.754518 0.000000 20 H 6.757177 1.074291 1.755886 1.767352 0.000000 21 C 1.442786 6.573792 5.993042 6.540942 7.601496 22 H 2.075718 6.153620 5.497314 6.292162 7.132461 23 H 2.072216 7.150796 6.677853 7.110203 8.194239 24 H 2.060336 7.327989 6.665856 7.265636 8.334649 21 22 23 24 21 C 0.000000 22 H 1.079722 0.000000 23 H 1.078291 1.749762 0.000000 24 H 1.074699 1.769007 1.758001 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 -1.038872 2.001721 -0.079135 2 1 0 -1.296299 2.621793 -0.917693 3 1 0 -1.687491 2.170465 0.756279 4 6 0 0.338218 2.116482 0.153698 5 1 0 0.759159 2.797842 -0.561868 6 1 0 0.648740 2.356717 1.151112 7 6 0 0.751864 -0.898065 -0.042130 8 1 0 1.273689 -1.649461 0.526985 9 6 0 -0.581971 -1.147927 -0.271453 10 1 0 -0.952969 -2.067642 0.136085 11 6 0 1.510943 0.248917 -0.310643 12 1 0 1.804190 0.429393 -1.326502 13 6 0 -1.540204 -0.325890 -0.866080 14 1 0 -1.506742 -0.194462 -1.926100 15 8 0 -2.829245 -0.693321 -0.441543 16 8 0 2.662787 0.164699 0.537329 17 6 0 -2.966271 -0.629194 0.990623 18 1 0 -2.271073 -1.295707 1.465961 19 1 0 -2.761877 0.380218 1.296488 20 1 0 -3.970273 -0.908685 1.251322 21 6 0 3.533347 -0.870883 0.036003 22 1 0 2.980974 -1.791297 -0.080277 23 1 0 3.922176 -0.584170 -0.928008 24 1 0 4.347136 -1.006999 0.724623 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1296318 0.7112128 0.5909986 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 535.6705895677 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.000870764 A.U. after 15 cycles Convg = 0.2274D-08 -V/T = 2.0027 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 -0.001152170 -0.012462710 0.015668432 2 1 -0.000019282 -0.022167617 0.009103682 3 1 -0.010226411 -0.011904505 0.003272067 4 6 -0.013901450 0.012615361 0.014672221 5 1 -0.013964169 0.011958868 0.012050170 6 1 -0.018039322 0.000774804 0.005806992 7 6 0.012201360 -0.049900604 -0.002748937 8 1 0.005596253 -0.005706262 -0.010175928 9 6 -0.019779954 0.048051649 0.008359064 10 1 0.000696876 -0.000857360 -0.005671166 11 6 0.006661187 0.006697641 -0.023735388 12 1 0.018709451 -0.002189495 -0.005370152 13 6 0.002814169 -0.007913662 -0.011594239 14 1 0.017425862 0.010379470 -0.009417793 15 8 0.013042805 0.003282690 0.003462800 16 8 0.005437421 0.009676241 0.003005446 17 6 0.002464300 -0.005305337 -0.004011633 18 1 -0.002706526 -0.000912135 -0.005240566 19 1 -0.001405154 0.000519724 -0.006095553 20 1 0.002435118 -0.004104917 0.002086551 21 6 -0.000371099 0.009737614 0.001628624 22 1 -0.005279946 0.005172132 0.003035208 23 1 0.000725110 0.002746206 0.005242359 24 1 -0.001364429 0.001812203 -0.003332260 ------------------------------------------------------------------- Cartesian Forces: Max 0.049900604 RMS 0.012186979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053263493 RMS 0.010808649 Search for a saddle point. Step number 3 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06922 -0.00833 -0.00356 -0.00083 0.00106 Eigenvalues --- 0.00205 0.00362 0.00735 0.00877 0.01729 Eigenvalues --- 0.01814 0.02313 0.02413 0.02879 0.03355 Eigenvalues --- 0.03788 0.03988 0.04047 0.04370 0.04566 Eigenvalues --- 0.05506 0.05971 0.06610 0.06996 0.07229 Eigenvalues --- 0.07798 0.08384 0.09739 0.10086 0.10511 Eigenvalues --- 0.10863 0.11241 0.12209 0.12605 0.14172 Eigenvalues --- 0.15101 0.15378 0.16203 0.17239 0.20067 Eigenvalues --- 0.20599 0.22273 0.25127 0.31660 0.33993 Eigenvalues --- 0.36508 0.37813 0.38336 0.38976 0.39513 Eigenvalues --- 0.39833 0.40007 0.40114 0.40250 0.40300 Eigenvalues --- 0.40506 0.40543 0.40700 0.40803 0.41233 Eigenvalues --- 0.42472 0.43978 0.48550 0.52184 0.52372 Eigenvalues --- 1.18798 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 0.65662 0.54313 -0.14898 0.14680 -0.12550 R3 D59 D46 D10 A43 1 -0.12266 0.11470 0.10676 -0.09944 0.09813 RFO step: Lambda0=1.962171764D-02 Lambda=-6.41894290D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.594 Iteration 1 RMS(Cart)= 0.10724624 RMS(Int)= 0.01318139 Iteration 2 RMS(Cart)= 0.01697497 RMS(Int)= 0.00129557 Iteration 3 RMS(Cart)= 0.00045371 RMS(Int)= 0.00126880 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00126880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02997 0.00325 0.00000 0.00264 0.00264 2.03262 R2 2.02395 0.00203 0.00000 -0.00038 -0.00038 2.02356 R3 2.64815 0.02774 0.00000 -0.02856 -0.02904 2.61911 R4 4.73880 -0.03794 0.00000 0.00814 0.00812 4.74692 R5 5.17190 0.00350 0.00000 0.05140 0.05122 5.22312 R6 2.02957 0.00315 0.00000 0.00209 0.00209 2.03166 R7 2.02560 0.00247 0.00000 0.00004 0.00004 2.02564 R8 4.25868 -0.04661 0.00000 0.06153 0.06122 4.31990 R9 2.03599 -0.00578 0.00000 -0.00092 -0.00092 2.03507 R10 2.60079 -0.02327 0.00000 0.00429 0.00478 2.60557 R11 2.64822 0.02356 0.00000 -0.02692 -0.02650 2.62173 R12 2.02616 0.00058 0.00000 0.00088 0.00088 2.02704 R13 2.63719 0.01929 0.00000 -0.01526 -0.01507 2.62212 R14 2.02698 0.00396 0.00000 0.00182 0.00182 2.02879 R15 2.70759 0.01887 0.00000 -0.01190 -0.01190 2.69568 R16 2.01948 0.00222 0.00000 -0.00124 -0.00124 2.01824 R17 2.65697 0.00385 0.00000 -0.01191 -0.01171 2.64527 R18 2.72146 0.00710 0.00000 0.00614 0.00626 2.72772 R19 2.72647 0.01223 0.00000 -0.00125 -0.00125 2.72522 R20 2.02957 0.00209 0.00000 0.00379 0.00379 2.03336 R21 2.03024 -0.00105 0.00000 0.00372 0.00368 2.03392 R22 2.03011 0.00314 0.00000 0.00366 0.00366 2.03378 R23 2.04038 -0.00134 0.00000 0.00734 0.00734 2.04772 R24 2.03767 0.00549 0.00000 0.00583 0.00583 2.04351 R25 2.03089 0.00313 0.00000 0.00451 0.00451 2.03540 A1 1.95285 0.00004 0.00000 0.01997 0.01395 1.96680 A2 1.89433 0.00821 0.00000 0.04535 0.04473 1.93907 A3 1.81616 -0.01064 0.00000 -0.07033 -0.07045 1.74570 A4 2.19382 -0.01396 0.00000 -0.07665 -0.07629 2.11753 A5 2.04050 0.00563 0.00000 0.04644 0.04531 2.08581 A6 1.84414 -0.00367 0.00000 -0.06319 -0.06266 1.78147 A7 0.82307 -0.01064 0.00000 -0.06851 -0.06801 0.75506 A8 1.90140 -0.00218 0.00000 0.00317 0.00280 1.90420 A9 2.19404 0.00566 0.00000 0.02925 0.02849 2.22253 A10 1.02622 0.00654 0.00000 0.00420 0.00422 1.03044 A11 1.90330 0.00759 0.00000 0.04639 0.04430 1.94760 A12 2.04613 0.00565 0.00000 0.05631 0.05447 2.10061 A13 1.99245 0.01069 0.00000 -0.00969 -0.01075 1.98171 A14 1.94361 0.00009 0.00000 0.01851 0.01206 1.95567 A15 1.75636 -0.01526 0.00000 -0.08035 -0.07892 1.67745 A16 1.79949 -0.01259 0.00000 -0.05622 -0.05459 1.74490 A17 2.01618 -0.00789 0.00000 -0.00567 -0.00530 2.01088 A18 1.99289 0.00245 0.00000 0.01092 0.01134 2.00423 A19 2.26741 0.00527 0.00000 -0.00850 -0.00968 2.25773 A20 2.01279 -0.00211 0.00000 -0.00448 -0.00386 2.00894 A21 2.25173 0.00786 0.00000 0.00590 0.00449 2.25622 A22 2.01489 -0.00585 0.00000 -0.00344 -0.00291 2.01198 A23 1.93576 -0.01251 0.00000 -0.03150 -0.03157 1.90419 A24 1.77008 -0.00603 0.00000 -0.07520 -0.07514 1.69494 A25 1.92315 -0.01627 0.00000 -0.02495 -0.02403 1.89912 A26 2.05699 0.00547 0.00000 0.03412 0.03021 2.08720 A27 1.84829 0.02926 0.00000 0.08045 0.07953 1.92782 A28 1.92902 -0.00415 0.00000 0.00618 0.00188 1.93090 A29 1.85018 -0.00866 0.00000 -0.01861 -0.01810 1.83209 A30 1.76284 -0.00776 0.00000 -0.09323 -0.09225 1.67059 A31 1.90826 -0.00138 0.00000 -0.01588 -0.01599 1.89228 A32 2.06416 0.00611 0.00000 0.05773 0.05423 2.11838 A33 1.92509 0.01071 0.00000 0.04731 0.04657 1.97166 A34 1.93944 -0.00192 0.00000 0.00236 -0.00231 1.93713 A35 1.95613 0.00892 0.00000 0.02816 0.02822 1.98435 A36 1.89823 0.05326 0.00000 0.05793 0.05793 1.95616 A37 1.92934 0.00401 0.00000 0.01102 0.01074 1.94008 A38 1.88268 -0.00586 0.00000 -0.00255 -0.00210 1.88058 A39 1.89512 0.00008 0.00000 -0.01215 -0.01209 1.88303 A40 1.91126 -0.00118 0.00000 0.00028 -0.00003 1.91122 A41 1.91356 -0.00060 0.00000 -0.00032 -0.00029 1.91326 A42 1.93173 0.00355 0.00000 0.00373 0.00379 1.93552 A43 2.13333 -0.00548 0.00000 -0.01233 -0.01258 2.12075 A44 1.91835 0.01193 0.00000 0.00135 0.00118 1.91953 A45 1.91492 0.00296 0.00000 0.02054 0.02047 1.93539 A46 1.90198 -0.00758 0.00000 -0.02167 -0.02173 1.88025 A47 1.89111 -0.00237 0.00000 0.01192 0.01174 1.90285 A48 1.92669 -0.00395 0.00000 -0.01406 -0.01422 1.91247 A49 1.91078 -0.00091 0.00000 0.00241 0.00244 1.91322 D1 0.00865 0.00011 0.00000 0.02224 0.02247 0.03112 D2 2.23693 0.01190 0.00000 0.13764 0.13992 2.37685 D3 -1.93990 0.00824 0.00000 0.09734 0.09836 -1.84153 D4 -2.21971 -0.01193 0.00000 -0.08416 -0.08627 -2.30597 D5 0.00857 -0.00014 0.00000 0.03124 0.03119 0.03976 D6 2.11493 -0.00379 0.00000 -0.00906 -0.01037 2.10456 D7 1.97568 -0.00926 0.00000 -0.03539 -0.03637 1.93931 D8 -2.07922 0.00253 0.00000 0.08001 0.08109 -1.99814 D9 0.02713 -0.00113 0.00000 0.03971 0.03953 0.06666 D10 3.10438 -0.00237 0.00000 -0.02705 -0.02832 3.07606 D11 -0.95053 0.00943 0.00000 0.08835 0.08914 -0.86139 D12 1.15583 0.00577 0.00000 0.04805 0.04758 1.20341 D13 2.54278 0.00199 0.00000 0.01907 0.01811 2.56088 D14 0.38036 0.00251 0.00000 0.00649 0.00518 0.38554 D15 -1.66535 0.00907 0.00000 0.05626 0.05461 -1.61074 D16 -1.68105 -0.00435 0.00000 -0.01750 -0.01668 -1.69774 D17 2.43972 -0.00382 0.00000 -0.03007 -0.02961 2.41011 D18 0.39400 0.00274 0.00000 0.01970 0.01982 0.41382 D19 0.52478 -0.00113 0.00000 0.00090 0.00069 0.52546 D20 -1.63763 -0.00060 0.00000 -0.01167 -0.01225 -1.64988 D21 2.59984 0.00596 0.00000 0.03810 0.03719 2.63702 D22 -1.58537 -0.00908 0.00000 -0.03188 -0.03135 -1.61672 D23 2.53540 -0.00856 0.00000 -0.04445 -0.04428 2.49113 D24 0.48969 -0.00200 0.00000 0.00531 0.00516 0.49484 D25 1.51737 -0.00203 0.00000 -0.06763 -0.06636 1.45101 D26 3.04796 0.00334 0.00000 -0.01495 -0.01398 3.03398 D27 -1.57067 0.00017 0.00000 -0.01384 -0.01433 -1.58499 D28 0.03215 -0.00152 0.00000 -0.02363 -0.02403 0.00812 D29 -0.57866 0.00418 0.00000 -0.07775 -0.07778 -0.65643 D30 1.62008 0.00038 0.00000 -0.10017 -0.09946 1.52062 D31 -2.61952 -0.01423 0.00000 -0.14228 -0.14139 -2.76091 D32 -2.61420 -0.00033 0.00000 -0.08035 -0.08013 -2.69434 D33 -0.41547 -0.00413 0.00000 -0.10277 -0.10181 -0.51728 D34 1.62812 -0.01873 0.00000 -0.14488 -0.14374 1.48438 D35 1.66010 0.00882 0.00000 -0.05474 -0.05598 1.60412 D36 -2.42435 0.00502 0.00000 -0.07716 -0.07766 -2.50201 D37 -0.38076 -0.00958 0.00000 -0.11927 -0.11959 -0.50035 D38 -0.00758 -0.00280 0.00000 -0.01059 -0.01083 -0.01841 D39 3.03558 -0.00457 0.00000 -0.03721 -0.03729 2.99829 D40 -3.01630 -0.00121 0.00000 0.02070 0.02011 -2.99619 D41 0.02687 -0.00299 0.00000 -0.00591 -0.00635 0.02052 D42 -2.31134 0.00211 0.00000 0.09361 0.09305 -2.21829 D43 1.94363 0.01606 0.00000 0.19416 0.19575 2.13937 D44 -0.22504 -0.00665 0.00000 0.09484 0.09355 -0.13150 D45 0.69881 -0.00010 0.00000 0.06165 0.06119 0.76000 D46 -1.32941 0.01385 0.00000 0.16220 0.16389 -1.16552 D47 2.78511 -0.00886 0.00000 0.06287 0.06169 2.84679 D48 -0.66404 0.00081 0.00000 -0.03976 -0.03963 -0.70366 D49 1.29625 -0.01172 0.00000 -0.13897 -0.14132 1.15493 D50 -2.72796 0.00180 0.00000 -0.03503 -0.03416 -2.76213 D51 2.37903 -0.00079 0.00000 -0.06646 -0.06617 2.31286 D52 -1.94387 -0.01332 0.00000 -0.16566 -0.16785 -2.11173 D53 0.31510 0.00021 0.00000 -0.06172 -0.06070 0.25440 D54 -2.93286 0.01583 0.00000 -0.13876 -0.13916 -3.07202 D55 1.25576 0.02235 0.00000 -0.13501 -0.13445 1.12131 D56 -0.99070 -0.00249 0.00000 -0.23901 -0.23916 -1.22987 D57 -1.01838 -0.00213 0.00000 -0.01743 -0.01736 -1.03575 D58 1.00957 -0.00728 0.00000 -0.02214 -0.02241 0.98716 D59 -2.94930 0.00886 0.00000 0.10108 0.10015 -2.84915 D60 -1.05297 0.00087 0.00000 -0.00351 -0.00371 -1.05668 D61 1.03624 -0.00182 0.00000 0.00172 0.00126 1.03750 D62 3.13046 -0.00089 0.00000 -0.00216 -0.00218 3.12828 D63 -0.92688 -0.00389 0.00000 -0.16091 -0.16091 -1.08780 D64 1.15093 0.00231 0.00000 -0.13287 -0.13270 1.01822 D65 -3.04037 -0.00164 0.00000 -0.13079 -0.13095 3.11187 D66 -0.52412 0.00610 0.00000 0.03422 0.03463 -0.48950 D67 1.57648 0.00676 0.00000 0.04619 0.04634 1.62283 D68 -2.59509 0.00752 0.00000 0.04837 0.04839 -2.54671 Item Value Threshold Converged? Maximum Force 0.053263 0.000450 NO RMS Force 0.010809 0.000300 NO Maximum Displacement 0.453157 0.001800 NO RMS Displacement 0.113911 0.001200 NO Predicted change in Energy=-2.758145D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.835286 2.022900 -1.489486 2 1 0 2.810402 1.984221 -1.037159 3 1 0 1.796808 1.516253 -2.432085 4 6 0 1.280046 3.287244 -1.370885 5 1 0 1.950936 3.969535 -0.880739 6 1 0 0.783098 3.741097 -2.205195 7 6 0 -1.126800 2.242813 0.159652 8 1 0 -2.188532 2.386865 0.051392 9 6 0 -0.699198 0.935118 0.069101 10 1 0 -1.476626 0.211477 -0.081070 11 6 0 -0.380762 3.411977 0.194976 12 1 0 0.248892 3.613662 1.040822 13 6 0 0.594170 0.435967 0.010919 14 1 0 1.263042 0.526939 0.838550 15 8 0 0.660510 -0.845320 -0.548889 16 8 0 -1.205349 4.538573 -0.097818 17 6 0 0.091602 -0.930082 -1.872784 18 1 0 -0.951015 -0.664206 -1.865227 19 1 0 0.631818 -0.248026 -2.506344 20 1 0 0.203592 -1.943796 -2.216459 21 6 0 -2.225194 4.738369 0.902040 22 1 0 -2.888286 3.881818 0.930915 23 1 0 -1.784679 4.876270 1.879950 24 1 0 -2.783723 5.618124 0.629658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075614 0.000000 3 H 1.070824 1.786668 0.000000 4 C 1.385973 2.037457 2.128285 0.000000 5 H 2.042874 2.169014 2.906721 1.075109 0.000000 6 H 2.138116 2.925899 2.455406 1.071920 1.780509 7 C 3.397348 4.123201 3.973975 3.037480 3.679190 8 H 4.324105 5.131900 4.775831 3.855462 4.528676 9 C 3.167976 3.826450 3.581019 3.394622 4.139214 10 H 4.029101 4.736595 4.236164 4.327032 5.148850 11 C 3.110919 3.706774 3.903464 2.285993 2.627708 12 H 3.383730 3.678915 4.342379 2.643134 2.591524 13 C 2.511960 2.899524 2.929441 3.241849 3.888698 14 H 2.825795 2.834833 3.458425 3.535700 3.909044 15 O 3.239060 3.587024 3.227171 4.258825 4.995814 16 O 4.184592 4.851116 4.857589 3.060018 3.301349 17 C 3.450718 4.072260 3.033991 4.410231 5.333622 18 H 3.889112 4.674196 3.553345 4.564642 5.555366 19 H 2.763954 3.447848 2.115513 3.769296 4.708554 20 H 4.350356 4.859581 3.815334 5.407174 6.309109 21 C 5.438811 6.058304 6.137990 4.422517 4.605374 22 H 5.623705 6.320541 6.233440 4.798624 5.167964 23 H 5.709550 6.163460 6.535320 4.741885 4.732693 24 H 6.225083 6.875883 6.868834 5.094055 5.236042 6 7 8 9 10 6 H 0.000000 7 C 3.388962 0.000000 8 H 3.969472 1.076915 0.000000 9 C 3.904246 1.378807 2.079903 0.000000 10 H 4.698561 2.075247 2.292742 1.072661 0.000000 11 C 2.687696 1.387359 2.083147 2.500415 3.394160 12 H 3.292148 2.132655 2.902592 3.002951 3.976295 13 C 3.983809 2.499711 3.398687 1.387566 2.084959 14 H 4.452588 3.019349 3.999038 2.146869 2.907060 15 O 4.877869 3.637730 4.350218 2.323936 2.429615 16 O 3.005150 2.311487 2.370392 3.642655 4.335623 17 C 4.733770 3.960122 4.461345 2.806288 2.640594 18 H 4.746516 3.547083 3.809712 2.522473 2.055798 19 H 4.003333 4.050253 4.630230 3.131190 3.246326 20 H 5.714365 4.994351 5.442428 3.785097 3.468173 21 C 4.438387 2.825847 2.500904 4.181766 4.692506 22 H 4.830533 2.526661 1.870321 3.770659 4.060579 23 H 4.956864 3.213615 3.115102 4.471031 5.069595 24 H 4.927660 3.789330 3.336118 5.156551 5.607626 11 12 13 14 15 11 C 0.000000 12 H 1.073591 0.000000 13 C 3.137038 3.358224 0.000000 14 H 3.382267 3.255346 1.068007 0.000000 15 O 4.445466 4.751751 1.399815 2.042333 0.000000 16 O 1.426495 2.065617 4.481235 4.802389 5.715873 17 C 4.832415 5.399949 2.380546 3.293405 1.443447 18 H 4.602705 5.308960 2.667939 3.692056 2.088675 19 H 4.660265 5.257533 2.608807 3.491035 2.046757 20 H 5.902609 6.441838 3.282840 4.069404 2.048466 21 C 2.379324 2.721273 5.220496 5.468818 6.450587 22 H 2.655190 3.150535 4.984755 5.338283 6.093407 23 H 2.637095 2.536478 5.372941 5.412005 6.679431 24 H 3.290935 3.658371 6.216732 6.506928 7.418075 16 17 18 19 20 16 O 0.000000 17 C 5.893960 0.000000 18 H 5.500666 1.076009 0.000000 19 H 5.664601 1.076305 1.757725 0.000000 20 H 6.963825 1.076230 1.758929 1.772865 0.000000 21 C 1.442123 6.722985 6.202347 6.681597 7.763721 22 H 2.078917 6.316236 5.677831 6.423511 7.307767 23 H 2.088355 7.163600 6.739304 7.165015 8.200432 24 H 2.045952 7.576854 7.003637 7.477442 8.614353 21 22 23 24 21 C 0.000000 22 H 1.083608 0.000000 23 H 1.081378 1.762825 0.000000 24 H 1.077086 1.765347 1.763992 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 -1.032813 1.984456 -0.062694 2 1 0 -1.308886 2.538766 -0.942165 3 1 0 -1.733309 2.104815 0.738233 4 6 0 0.324260 2.099722 0.194192 5 1 0 0.808784 2.741729 -0.519196 6 1 0 0.673881 2.271579 1.192813 7 6 0 0.760899 -0.900055 0.001916 8 1 0 1.261064 -1.614247 0.633984 9 6 0 -0.577635 -1.146778 -0.218457 10 1 0 -0.960645 -2.031737 0.251388 11 6 0 1.514706 0.218169 -0.323838 12 1 0 1.694174 0.454281 -1.355652 13 6 0 -1.525875 -0.351004 -0.845292 14 1 0 -1.463899 -0.129074 -1.888146 15 8 0 -2.837832 -0.672750 -0.478235 16 8 0 2.735569 0.228621 0.413910 17 6 0 -3.074433 -0.608863 0.944256 18 1 0 -2.441302 -1.298522 1.474644 19 1 0 -2.861868 0.395524 1.267453 20 1 0 -4.106688 -0.858071 1.119224 21 6 0 3.585864 -0.884462 0.070743 22 1 0 3.093673 -1.817073 0.320125 23 1 0 3.819099 -0.880322 -0.985175 24 1 0 4.494186 -0.791726 0.642116 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1874187 0.6924249 0.5781707 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 533.9777085376 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.028281413 A.U. after 16 cycles Convg = 0.7065D-08 -V/T = 2.0027 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 0.004006769 0.003400322 0.007789259 2 1 -0.002652611 -0.017203297 0.007941877 3 1 -0.011426515 -0.008984617 0.004198075 4 6 0.002713553 0.006341540 0.004470507 5 1 -0.012603865 0.007243355 0.010400832 6 1 -0.015055448 -0.003077046 0.005645021 7 6 0.008925911 -0.019768358 -0.004132122 8 1 0.005017983 -0.003750932 -0.009761479 9 6 -0.003364034 0.021752542 0.005703549 10 1 0.000984780 -0.000075740 -0.007444584 11 6 -0.009187372 0.003594610 -0.001556628 12 1 0.017016424 -0.004274495 -0.009407842 13 6 -0.010941664 -0.009006581 -0.002203021 14 1 0.013636078 0.012229340 -0.010523976 15 8 0.009218562 0.001556204 0.002557043 16 8 0.006464252 0.005296159 -0.000145680 17 6 0.003141722 -0.003460730 -0.001170190 18 1 -0.001376458 -0.001268209 -0.003412028 19 1 -0.002378010 -0.001222164 -0.005610715 20 1 0.002217208 -0.001974868 0.001840442 21 6 -0.003056488 0.004878335 -0.000077703 22 1 -0.001576606 0.005813870 0.003695145 23 1 0.000141498 0.000470015 0.002678011 24 1 0.000134331 0.001490745 -0.001473794 ------------------------------------------------------------------- Cartesian Forces: Max 0.021752542 RMS 0.007481234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035174836 RMS 0.007324520 Search for a saddle point. Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07311 -0.00528 -0.00249 -0.00099 0.00108 Eigenvalues --- 0.00316 0.00576 0.00728 0.00899 0.01810 Eigenvalues --- 0.01863 0.02308 0.02413 0.02869 0.03309 Eigenvalues --- 0.03709 0.03863 0.04030 0.04327 0.04497 Eigenvalues --- 0.05474 0.05842 0.06492 0.06959 0.07206 Eigenvalues --- 0.07777 0.08328 0.09718 0.10010 0.10515 Eigenvalues --- 0.10861 0.11115 0.12179 0.12588 0.14144 Eigenvalues --- 0.15089 0.15348 0.16194 0.17166 0.20022 Eigenvalues --- 0.20525 0.22261 0.25024 0.31654 0.33970 Eigenvalues --- 0.36477 0.37790 0.38337 0.38975 0.39513 Eigenvalues --- 0.39838 0.40007 0.40113 0.40250 0.40301 Eigenvalues --- 0.40505 0.40538 0.40699 0.40802 0.41238 Eigenvalues --- 0.42493 0.43955 0.48448 0.52129 0.52268 Eigenvalues --- 1.18390 Eigenvectors required to have negative eigenvalues: R8 R4 D43 D52 D49 1 0.65453 0.52223 0.16102 -0.16032 -0.13796 R3 D46 D59 D2 D4 1 -0.12622 0.12345 0.11622 0.10732 -0.10445 RFO step: Lambda0=3.330032025D-03 Lambda=-4.95226330D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.13489887 RMS(Int)= 0.00843592 Iteration 2 RMS(Cart)= 0.01103031 RMS(Int)= 0.00092566 Iteration 3 RMS(Cart)= 0.00012445 RMS(Int)= 0.00092122 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00092122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03262 0.00155 0.00000 0.00081 0.00081 2.03342 R2 2.02356 0.00097 0.00000 -0.00129 -0.00129 2.02227 R3 2.61911 0.01127 0.00000 -0.01856 -0.01860 2.60051 R4 4.74692 -0.02449 0.00000 -0.14463 -0.14488 4.60204 R5 5.22312 0.00397 0.00000 0.06262 0.06257 5.28569 R6 2.03166 0.00147 0.00000 0.00047 0.00047 2.03213 R7 2.02564 0.00128 0.00000 -0.00020 -0.00020 2.02544 R8 4.31990 -0.02932 0.00000 -0.05189 -0.05185 4.26805 R9 2.03507 -0.00447 0.00000 0.00799 0.00799 2.04306 R10 2.60557 -0.00690 0.00000 0.01096 0.01102 2.61659 R11 2.62173 0.00894 0.00000 -0.01975 -0.01963 2.60210 R12 2.02704 0.00038 0.00000 -0.00125 -0.00125 2.02579 R13 2.62212 0.00492 0.00000 -0.01880 -0.01885 2.60327 R14 2.02879 0.00176 0.00000 -0.00279 -0.00279 2.02601 R15 2.69568 0.01200 0.00000 -0.00824 -0.00824 2.68744 R16 2.01824 0.00143 0.00000 -0.00065 -0.00065 2.01759 R17 2.64527 0.00285 0.00000 -0.00257 -0.00274 2.64253 R18 2.72772 0.00348 0.00000 0.00028 0.00067 2.72839 R19 2.72522 0.00818 0.00000 0.01253 0.01253 2.73775 R20 2.03336 0.00100 0.00000 0.00192 0.00192 2.03529 R21 2.03392 -0.00065 0.00000 0.00143 0.00161 2.03553 R22 2.03378 0.00150 0.00000 0.00187 0.00187 2.03565 R23 2.04772 -0.00353 0.00000 0.00137 0.00137 2.04909 R24 2.04351 0.00254 0.00000 0.00355 0.00355 2.04706 R25 2.03540 0.00152 0.00000 0.00128 0.00128 2.03668 A1 1.96680 -0.00008 0.00000 0.01022 0.00559 1.97239 A2 1.93907 0.00534 0.00000 0.03250 0.03218 1.97125 A3 1.74570 -0.00801 0.00000 -0.05650 -0.05577 1.68993 A4 2.11753 -0.01049 0.00000 -0.08383 -0.08274 2.03479 A5 2.08581 0.00446 0.00000 0.02959 0.03027 2.11608 A6 1.78147 -0.00408 0.00000 -0.05128 -0.05151 1.72996 A7 0.75506 -0.00854 0.00000 -0.07384 -0.07268 0.68238 A8 1.90420 -0.00122 0.00000 0.00988 0.00897 1.91317 A9 2.22253 0.00494 0.00000 0.05058 0.04978 2.27231 A10 1.03044 0.00408 0.00000 0.01850 0.01807 1.04851 A11 1.94760 0.00569 0.00000 0.03461 0.03375 1.98136 A12 2.10061 0.00339 0.00000 0.02803 0.02696 2.12756 A13 1.98171 0.00777 0.00000 0.00023 -0.00023 1.98147 A14 1.95567 -0.00022 0.00000 0.00976 0.00656 1.96223 A15 1.67745 -0.01199 0.00000 -0.06406 -0.06347 1.61398 A16 1.74490 -0.00919 0.00000 -0.03819 -0.03731 1.70759 A17 2.01088 -0.00512 0.00000 0.01364 0.01397 2.02485 A18 2.00423 0.00159 0.00000 -0.01428 -0.01381 1.99043 A19 2.25773 0.00335 0.00000 -0.00463 -0.00613 2.25160 A20 2.00894 -0.00071 0.00000 0.00148 0.00221 2.01115 A21 2.25622 0.00475 0.00000 -0.01184 -0.01334 2.24288 A22 2.01198 -0.00417 0.00000 0.00895 0.00961 2.02159 A23 1.90419 -0.00943 0.00000 -0.04866 -0.04845 1.85574 A24 1.69494 -0.00623 0.00000 -0.06374 -0.06266 1.63228 A25 1.89912 -0.01184 0.00000 0.02694 0.02720 1.92633 A26 2.08720 0.00404 0.00000 0.05490 0.05188 2.13907 A27 1.92782 0.02058 0.00000 -0.00238 -0.00264 1.92519 A28 1.93090 -0.00342 0.00000 0.02277 0.02202 1.95292 A29 1.83209 -0.00614 0.00000 -0.01904 -0.01871 1.81338 A30 1.67059 -0.00708 0.00000 -0.07643 -0.07582 1.59477 A31 1.89228 -0.00095 0.00000 -0.00242 -0.00301 1.88926 A32 2.11838 0.00423 0.00000 0.03834 0.03565 2.15403 A33 1.97166 0.00771 0.00000 0.04301 0.04272 2.01438 A34 1.93713 -0.00176 0.00000 -0.01114 -0.01334 1.92379 A35 1.98435 0.00585 0.00000 0.02605 0.02593 2.01028 A36 1.95616 0.03517 0.00000 -0.02648 -0.02648 1.92968 A37 1.94008 0.00232 0.00000 0.00763 0.00755 1.94764 A38 1.88058 -0.00305 0.00000 0.00573 0.00651 1.88709 A39 1.88303 -0.00027 0.00000 -0.00890 -0.00924 1.87379 A40 1.91122 -0.00061 0.00000 -0.00046 -0.00126 1.90997 A41 1.91326 -0.00025 0.00000 -0.00198 -0.00195 1.91132 A42 1.93552 0.00187 0.00000 -0.00195 -0.00156 1.93395 A43 2.12075 -0.00429 0.00000 -0.05092 -0.05122 2.06952 A44 1.91953 0.00985 0.00000 0.00233 0.00226 1.92179 A45 1.93539 0.00033 0.00000 -0.01006 -0.01010 1.92529 A46 1.88025 -0.00449 0.00000 0.00399 0.00395 1.88420 A47 1.90285 -0.00262 0.00000 -0.01584 -0.01590 1.88694 A48 1.91247 -0.00246 0.00000 0.02010 0.02003 1.93250 A49 1.91322 -0.00066 0.00000 0.00019 0.00017 1.91340 D1 0.03112 0.00011 0.00000 0.00650 0.00650 0.03761 D2 2.37685 0.01045 0.00000 0.09566 0.09651 2.47336 D3 -1.84153 0.00719 0.00000 0.06458 0.06506 -1.77647 D4 -2.30597 -0.01075 0.00000 -0.07918 -0.08022 -2.38619 D5 0.03976 -0.00041 0.00000 0.00998 0.00979 0.04956 D6 2.10456 -0.00367 0.00000 -0.02111 -0.02166 2.08291 D7 1.93931 -0.00734 0.00000 -0.03880 -0.03887 1.90044 D8 -1.99814 0.00300 0.00000 0.05036 0.05114 -1.94700 D9 0.06666 -0.00026 0.00000 0.01927 0.01969 0.08635 D10 3.07606 -0.00289 0.00000 -0.00739 -0.00784 3.06822 D11 -0.86139 0.00745 0.00000 0.08177 0.08218 -0.77921 D12 1.20341 0.00419 0.00000 0.05068 0.05073 1.25413 D13 2.56088 0.00194 0.00000 0.04640 0.04616 2.60704 D14 0.38554 0.00205 0.00000 0.04097 0.04001 0.42555 D15 -1.61074 0.00712 0.00000 0.08511 0.08432 -1.52643 D16 -1.69774 -0.00198 0.00000 0.02355 0.02356 -1.67418 D17 2.41011 -0.00187 0.00000 0.01812 0.01741 2.42752 D18 0.41382 0.00321 0.00000 0.06226 0.06171 0.47554 D19 0.52546 0.00021 0.00000 0.03317 0.03338 0.55885 D20 -1.64988 0.00032 0.00000 0.02774 0.02723 -1.62265 D21 2.63702 0.00539 0.00000 0.07188 0.07154 2.70856 D22 -1.61672 -0.00626 0.00000 -0.02146 -0.02058 -1.63730 D23 2.49113 -0.00615 0.00000 -0.02689 -0.02673 2.46440 D24 0.49484 -0.00108 0.00000 0.01725 0.01757 0.51242 D25 1.45101 -0.00268 0.00000 -0.04924 -0.05041 1.40060 D26 3.03398 0.00318 0.00000 0.01134 0.01476 3.04874 D27 -1.58499 -0.00028 0.00000 -0.04078 -0.04170 -1.62669 D28 0.00812 -0.00180 0.00000 -0.04271 -0.04321 -0.03509 D29 -0.65643 0.00195 0.00000 -0.05828 -0.05870 -0.71513 D30 1.52062 -0.00035 0.00000 -0.04777 -0.04637 1.47426 D31 -2.76091 -0.01028 0.00000 -0.04244 -0.04226 -2.80317 D32 -2.69434 -0.00069 0.00000 -0.06318 -0.06345 -2.75778 D33 -0.51728 -0.00299 0.00000 -0.05267 -0.05112 -0.56840 D34 1.48438 -0.01292 0.00000 -0.04734 -0.04701 1.43737 D35 1.60412 0.00419 0.00000 -0.05053 -0.05169 1.55243 D36 -2.50201 0.00189 0.00000 -0.04002 -0.03936 -2.54136 D37 -0.50035 -0.00804 0.00000 -0.03469 -0.03525 -0.53560 D38 -0.01841 -0.00190 0.00000 -0.02768 -0.02804 -0.04645 D39 2.99829 -0.00364 0.00000 -0.04141 -0.04183 2.95647 D40 -2.99619 -0.00050 0.00000 0.01480 0.01469 -2.98150 D41 0.02052 -0.00224 0.00000 0.00107 0.00090 0.02142 D42 -2.21829 0.00274 0.00000 0.09034 0.08898 -2.12931 D43 2.13937 0.01534 0.00000 0.17630 0.17757 2.31694 D44 -0.13150 -0.00517 0.00000 0.09158 0.09096 -0.04053 D45 0.76000 0.00083 0.00000 0.05014 0.04907 0.80908 D46 -1.16552 0.01343 0.00000 0.13610 0.13766 -1.02786 D47 2.84679 -0.00708 0.00000 0.05138 0.05106 2.89786 D48 -0.70366 -0.00023 0.00000 -0.05665 -0.05653 -0.76019 D49 1.15493 -0.01159 0.00000 -0.14881 -0.15025 1.00468 D50 -2.76213 0.00067 0.00000 -0.06459 -0.06349 -2.82561 D51 2.31286 -0.00176 0.00000 -0.07085 -0.07083 2.24203 D52 -2.11173 -0.01313 0.00000 -0.16301 -0.16456 -2.27629 D53 0.25440 -0.00087 0.00000 -0.07879 -0.07779 0.17661 D54 -3.07202 0.01137 0.00000 0.13280 0.13251 -2.93952 D55 1.12131 0.01788 0.00000 0.17713 0.17682 1.29813 D56 -1.22987 -0.00319 0.00000 0.08221 0.08282 -1.14705 D57 -1.03575 -0.00190 0.00000 -0.03564 -0.03609 -1.07184 D58 0.98716 -0.00561 0.00000 -0.03580 -0.03629 0.95087 D59 -2.84915 0.00753 0.00000 0.05883 0.05760 -2.79155 D60 -1.05668 0.00024 0.00000 -0.01046 -0.01129 -1.06797 D61 1.03750 -0.00105 0.00000 -0.00288 -0.00412 1.03338 D62 3.12828 -0.00068 0.00000 -0.00695 -0.00751 3.12077 D63 -1.08780 -0.00179 0.00000 0.20396 0.20396 -0.88384 D64 1.01822 0.00164 0.00000 0.17915 0.17919 1.19741 D65 3.11187 -0.00177 0.00000 0.17595 0.17591 -2.99541 D66 -0.48950 0.00439 0.00000 0.05048 0.05018 -0.43931 D67 1.62283 0.00500 0.00000 0.06293 0.06260 1.68543 D68 -2.54671 0.00549 0.00000 0.05890 0.05834 -2.48836 Item Value Threshold Converged? Maximum Force 0.035175 0.000450 NO RMS Force 0.007325 0.000300 NO Maximum Displacement 0.671137 0.001800 NO RMS Displacement 0.136777 0.001200 NO Predicted change in Energy=-2.841319D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.768056 2.011467 -1.445565 2 1 0 2.709592 1.927201 -0.931491 3 1 0 1.740659 1.458817 -2.361552 4 6 0 1.217669 3.269426 -1.354222 5 1 0 1.833182 3.969295 -0.817831 6 1 0 0.703980 3.724074 -2.177755 7 6 0 -1.193310 2.268428 0.035293 8 1 0 -2.235476 2.444297 -0.192366 9 6 0 -0.763675 0.955689 -0.061441 10 1 0 -1.524809 0.242931 -0.310110 11 6 0 -0.445981 3.417530 0.166112 12 1 0 0.227191 3.577916 0.984983 13 6 0 0.525128 0.470306 -0.027603 14 1 0 1.195449 0.638089 0.786289 15 8 0 0.693032 -0.822467 -0.533538 16 8 0 -1.250810 4.561555 -0.090633 17 6 0 0.200656 -1.025709 -1.875485 18 1 0 -0.859712 -0.848277 -1.939705 19 1 0 0.718349 -0.343842 -2.529178 20 1 0 0.411361 -2.047464 -2.143864 21 6 0 -2.142978 4.816171 1.022067 22 1 0 -2.677617 3.910499 1.286066 23 1 0 -1.579910 5.139738 1.889076 24 1 0 -2.829986 5.592127 0.726285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076040 0.000000 3 H 1.070142 1.789773 0.000000 4 C 1.376129 2.050879 2.136946 0.000000 5 H 2.057032 2.225120 2.948582 1.075355 0.000000 6 H 2.145084 2.967222 2.497974 1.071815 1.784552 7 C 3.320942 4.035312 3.874081 2.957290 3.574971 8 H 4.217359 5.026668 4.635319 3.735634 4.389853 9 C 3.072479 3.710041 3.437344 3.309136 4.049396 10 H 3.906397 4.599242 4.043522 4.215569 5.041792 11 C 3.078389 3.658340 3.873891 2.258557 2.543063 12 H 3.276521 3.544015 4.240337 2.558924 2.445920 13 C 2.435295 2.776947 2.811047 3.174052 3.818165 14 H 2.682391 2.627776 3.298447 3.392082 3.751911 15 O 3.165225 3.433009 3.105384 4.206228 4.933735 16 O 4.177600 4.830284 4.871647 3.059353 3.223445 17 C 3.444708 3.988178 2.963231 4.444572 5.360395 18 H 3.915032 4.632462 3.501794 4.649062 5.631987 19 H 2.797066 3.416912 2.079133 3.832172 4.772285 20 H 4.336261 4.748649 3.756118 5.435346 6.323079 21 C 5.408490 5.975782 6.148442 4.396944 4.462317 22 H 5.552669 6.154108 6.231935 4.749247 4.977665 23 H 5.666991 6.056056 6.530176 4.673703 4.510707 24 H 6.219329 6.845935 6.892734 5.109497 5.173299 6 7 8 9 10 6 H 0.000000 7 C 3.258250 0.000000 8 H 3.770942 1.081143 0.000000 9 C 3.781104 1.384640 2.097450 0.000000 10 H 4.535852 2.081305 2.316230 1.072001 0.000000 11 C 2.628705 1.376971 2.068329 2.492664 3.386552 12 H 3.201813 2.152787 2.955668 2.992138 3.983578 13 C 3.904119 2.488016 3.397753 1.377590 2.081767 14 H 4.307018 2.988004 3.998925 2.158166 2.959400 15 O 4.834729 3.665445 4.400490 2.346638 2.470590 16 O 2.979708 2.297302 2.337242 3.638739 4.332869 17 C 4.785932 4.055312 4.561642 2.854230 2.652749 18 H 4.838201 3.704829 3.973282 2.606030 2.070911 19 H 4.083092 4.129758 4.686095 3.158306 3.209411 20 H 5.779050 5.094175 5.566867 3.838766 3.515298 21 C 4.420035 2.892506 2.666307 4.240259 4.803265 22 H 4.844379 2.542440 2.128614 3.769596 4.162667 23 H 4.874359 3.439534 3.468079 4.687966 5.368256 24 H 4.940849 3.768708 3.332596 5.136800 5.602811 11 12 13 14 15 11 C 0.000000 12 H 1.072117 0.000000 13 C 3.109133 3.281971 0.000000 14 H 3.286975 3.101546 1.067662 0.000000 15 O 4.445721 4.678278 1.398365 2.031647 0.000000 16 O 1.422132 2.075809 4.460521 4.706035 5.741287 17 C 4.932407 5.419995 2.399586 3.292853 1.443802 18 H 4.775223 5.415380 2.704178 3.723442 2.094991 19 H 4.771600 5.288737 2.637811 3.490578 2.052389 20 H 5.994763 6.439604 3.290998 4.051270 2.042818 21 C 2.359800 2.674389 5.206452 5.353229 6.500546 22 H 2.545096 2.939247 4.880392 5.095006 6.088777 23 H 2.687080 2.553877 5.468861 5.402185 6.825190 24 H 3.275080 3.670192 6.169132 6.383590 7.426024 16 17 18 19 20 16 O 0.000000 17 C 6.042348 0.000000 18 H 5.730472 1.077027 0.000000 19 H 5.821254 1.077155 1.758467 0.000000 20 H 7.117423 1.077222 1.759363 1.773425 0.000000 21 C 1.448756 6.929358 6.519574 6.886528 7.978550 22 H 2.086852 6.530391 6.029621 6.647411 7.536812 23 H 2.088504 7.440099 7.143849 7.407605 8.478540 24 H 2.055050 7.729797 7.243500 7.643588 8.781084 21 22 23 24 21 C 0.000000 22 H 1.084332 0.000000 23 H 1.083257 1.754882 0.000000 24 H 1.077763 1.778888 1.766191 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 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 -1.009213 1.916102 -0.078225 2 1 0 -1.285134 2.404104 -0.996694 3 1 0 -1.753902 2.008626 0.684717 4 6 0 0.330129 2.038740 0.213075 5 1 0 0.872517 2.630659 -0.502352 6 1 0 0.680647 2.185904 1.215206 7 6 0 0.760974 -0.885866 0.131707 8 1 0 1.239244 -1.526439 0.859576 9 6 0 -0.582889 -1.126583 -0.099196 10 1 0 -0.997586 -1.955913 0.438785 11 6 0 1.529994 0.185658 -0.263887 12 1 0 1.659257 0.454141 -1.293762 13 6 0 -1.482666 -0.359225 -0.805818 14 1 0 -1.347291 -0.087470 -1.829403 15 8 0 -2.831049 -0.628625 -0.551435 16 8 0 2.762265 0.197508 0.445921 17 6 0 -3.219303 -0.562359 0.837606 18 1 0 -2.684857 -1.283101 1.433327 19 1 0 -3.005487 0.429838 1.198288 20 1 0 -4.275628 -0.767830 0.886245 21 6 0 3.647102 -0.835240 -0.053470 22 1 0 3.128400 -1.786902 -0.086070 23 1 0 3.975259 -0.595956 -1.057712 24 1 0 4.500070 -0.888093 0.603209 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3472690 0.6751971 0.5728264 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 535.3160954204 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.054550813 A.U. after 16 cycles Convg = 0.6396D-08 -V/T = 2.0027 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 0.006826146 0.002911079 0.006338160 2 1 -0.003311160 -0.012783360 0.005728453 3 1 -0.011142958 -0.005624820 0.003100983 4 6 0.005587289 0.010016463 0.001247921 5 1 -0.009499539 0.004454336 0.006536403 6 1 -0.011745473 -0.004369464 0.003797670 7 6 0.005828378 -0.015457228 -0.004234327 8 1 0.006317497 -0.003012720 -0.005353655 9 6 -0.003010613 0.015187769 0.003870714 10 1 0.001157029 0.000229067 -0.006831507 11 6 -0.011617081 -0.000221128 -0.000181793 12 1 0.012377815 -0.004994544 -0.007672748 13 6 -0.008176710 -0.009266176 -0.000597422 14 1 0.008753275 0.011413881 -0.008450340 15 8 0.006539588 0.001676704 0.001993940 16 8 0.004344548 0.005472165 0.003434885 17 6 0.002862387 -0.002262672 0.000762111 18 1 -0.000924947 -0.001336597 -0.002167782 19 1 -0.002112602 -0.001997574 -0.005059603 20 1 0.001816049 -0.000770154 0.001560258 21 6 0.001552906 0.004977178 0.002402464 22 1 -0.002354311 0.004186099 -0.000254190 23 1 0.000026262 0.001253301 0.001415942 24 1 -0.000093776 0.000318394 -0.001386537 ------------------------------------------------------------------- Cartesian Forces: Max 0.015457228 RMS 0.006047745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030350962 RMS 0.005537727 Search for a saddle point. Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07234 -0.00372 -0.00141 0.00108 0.00136 Eigenvalues --- 0.00492 0.00556 0.00724 0.00977 0.01805 Eigenvalues --- 0.02038 0.02306 0.02450 0.02854 0.03251 Eigenvalues --- 0.03708 0.03806 0.04021 0.04289 0.04455 Eigenvalues --- 0.05433 0.05876 0.06454 0.06923 0.07184 Eigenvalues --- 0.07744 0.08289 0.09702 0.09987 0.10536 Eigenvalues --- 0.10856 0.11005 0.12143 0.12573 0.14111 Eigenvalues --- 0.15070 0.15305 0.16185 0.17079 0.19977 Eigenvalues --- 0.20431 0.22269 0.24950 0.31655 0.33924 Eigenvalues --- 0.36427 0.37761 0.38331 0.38974 0.39513 Eigenvalues --- 0.39836 0.40008 0.40111 0.40249 0.40299 Eigenvalues --- 0.40504 0.40531 0.40702 0.40800 0.41231 Eigenvalues --- 0.42487 0.43909 0.48321 0.52019 0.52190 Eigenvalues --- 1.18632 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 0.65856 0.53118 -0.15817 0.15558 -0.13746 R3 D46 D59 D2 D4 1 -0.12600 0.12241 0.11322 0.10956 -0.10688 RFO step: Lambda0=1.298709778D-03 Lambda=-3.48154745D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.09323312 RMS(Int)= 0.00413611 Iteration 2 RMS(Cart)= 0.00586754 RMS(Int)= 0.00137846 Iteration 3 RMS(Cart)= 0.00001924 RMS(Int)= 0.00137840 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03342 0.00084 0.00000 -0.00017 -0.00017 2.03325 R2 2.02227 0.00054 0.00000 -0.00150 -0.00150 2.02077 R3 2.60051 0.00820 0.00000 -0.01059 -0.01160 2.58891 R4 4.60204 -0.01669 0.00000 0.01716 0.01350 4.61554 R5 5.28569 0.00391 0.00000 0.07569 0.07465 5.36034 R6 2.03213 0.00072 0.00000 -0.00018 -0.00018 2.03195 R7 2.02544 0.00086 0.00000 0.00031 0.00031 2.02574 R8 4.26805 -0.01881 0.00000 -0.15452 -0.15347 4.11458 R9 2.04306 -0.00545 0.00000 -0.00328 -0.00328 2.03979 R10 2.61659 -0.00604 0.00000 0.00771 0.00889 2.62548 R11 2.60210 0.00672 0.00000 -0.01490 -0.01317 2.58893 R12 2.02579 0.00061 0.00000 0.00055 0.00055 2.02634 R13 2.60327 0.00265 0.00000 -0.01854 -0.01882 2.58445 R14 2.02601 0.00116 0.00000 0.00091 0.00091 2.02692 R15 2.68744 0.01006 0.00000 -0.00797 -0.00797 2.67947 R16 2.01759 0.00085 0.00000 -0.00100 -0.00100 2.01658 R17 2.64253 0.00136 0.00000 -0.00864 -0.00750 2.63503 R18 2.72839 0.00130 0.00000 0.00112 0.00368 2.73207 R19 2.73775 0.00409 0.00000 -0.00313 -0.00313 2.73462 R20 2.03529 0.00082 0.00000 0.00228 0.00228 2.03757 R21 2.03553 -0.00022 0.00000 0.00541 0.00733 2.04286 R22 2.03565 0.00070 0.00000 0.00075 0.00075 2.03641 R23 2.04909 -0.00240 0.00000 0.00134 0.00134 2.05043 R24 2.04706 0.00152 0.00000 0.00145 0.00145 2.04851 R25 2.03668 0.00067 0.00000 0.00122 0.00122 2.03790 A1 1.97239 -0.00011 0.00000 0.01446 0.01196 1.98435 A2 1.97125 0.00328 0.00000 0.01906 0.01808 1.98932 A3 1.68993 -0.00587 0.00000 -0.04608 -0.04562 1.64432 A4 2.03479 -0.00757 0.00000 -0.12951 -0.12876 1.90603 A5 2.11608 0.00298 0.00000 0.02636 0.02624 2.14231 A6 1.72996 -0.00344 0.00000 -0.02402 -0.02663 1.70333 A7 0.68238 -0.00610 0.00000 -0.02417 -0.01858 0.66380 A8 1.91317 -0.00028 0.00000 -0.01996 -0.01814 1.89503 A9 2.27231 0.00413 0.00000 0.10453 0.10323 2.37554 A10 1.04851 0.00249 0.00000 -0.00595 -0.00407 1.04444 A11 1.98136 0.00334 0.00000 0.02610 0.02594 2.00730 A12 2.12756 0.00244 0.00000 0.01488 0.01527 2.14283 A13 1.98147 0.00396 0.00000 0.02080 0.01645 1.99792 A14 1.96223 -0.00029 0.00000 0.00632 0.00379 1.96602 A15 1.61398 -0.00732 0.00000 -0.03228 -0.03009 1.58389 A16 1.70759 -0.00594 0.00000 -0.06203 -0.06031 1.64728 A17 2.02485 -0.00362 0.00000 0.01085 0.01092 2.03577 A18 1.99043 0.00117 0.00000 0.00518 0.00488 1.99531 A19 2.25160 0.00233 0.00000 -0.01554 -0.01541 2.23619 A20 2.01115 -0.00003 0.00000 0.00568 0.00646 2.01761 A21 2.24288 0.00255 0.00000 -0.01503 -0.01708 2.22580 A22 2.02159 -0.00267 0.00000 0.00826 0.00944 2.03104 A23 1.85574 -0.00598 0.00000 0.01074 0.01036 1.86610 A24 1.63228 -0.00375 0.00000 -0.03657 -0.03618 1.59610 A25 1.92633 -0.01136 0.00000 -0.05960 -0.05956 1.86677 A26 2.13907 0.00047 0.00000 0.00651 0.00617 2.14525 A27 1.92519 0.01683 0.00000 0.04394 0.04375 1.96894 A28 1.95292 -0.00305 0.00000 0.00787 0.00519 1.95811 A29 1.81338 -0.00374 0.00000 -0.03468 -0.03575 1.77763 A30 1.59477 -0.00557 0.00000 -0.06613 -0.06546 1.52931 A31 1.88926 -0.00064 0.00000 0.00218 0.00158 1.89084 A32 2.15403 0.00206 0.00000 0.02157 0.01744 2.17148 A33 2.01438 0.00517 0.00000 0.04284 0.04365 2.05803 A34 1.92379 -0.00108 0.00000 -0.00258 -0.00381 1.91997 A35 2.01028 0.00406 0.00000 0.01788 0.01763 2.02791 A36 1.92968 0.03035 0.00000 0.02505 0.02505 1.95473 A37 1.94764 0.00132 0.00000 0.00150 0.00064 1.94828 A38 1.88709 -0.00165 0.00000 0.00576 0.00758 1.89467 A39 1.87379 -0.00036 0.00000 -0.00594 -0.00600 1.86779 A40 1.90997 -0.00012 0.00000 -0.00060 -0.00143 1.90854 A41 1.91132 -0.00010 0.00000 -0.00044 -0.00041 1.91091 A42 1.93395 0.00093 0.00000 -0.00029 -0.00037 1.93359 A43 2.06952 -0.00350 0.00000 -0.01010 -0.01296 2.05657 A44 1.92179 0.00505 0.00000 -0.00323 -0.00328 1.91852 A45 1.92529 0.00156 0.00000 0.00998 0.00997 1.93526 A46 1.88420 -0.00393 0.00000 -0.00944 -0.00947 1.87473 A47 1.88694 0.00020 0.00000 0.00989 0.00986 1.89680 A48 1.93250 -0.00244 0.00000 -0.00744 -0.00750 1.92500 A49 1.91340 -0.00042 0.00000 0.00029 0.00029 1.91369 D1 0.03761 0.00021 0.00000 -0.03623 -0.03576 0.00185 D2 2.47336 0.00800 0.00000 0.03456 0.03607 2.50944 D3 -1.77647 0.00511 0.00000 -0.02281 -0.02271 -1.79918 D4 -2.38619 -0.00820 0.00000 -0.12404 -0.12518 -2.51138 D5 0.04956 -0.00041 0.00000 -0.05325 -0.05335 -0.00379 D6 2.08291 -0.00330 0.00000 -0.11062 -0.11213 1.97078 D7 1.90044 -0.00532 0.00000 -0.09275 -0.09128 1.80916 D8 -1.94700 0.00247 0.00000 -0.02196 -0.01945 -1.96644 D9 0.08635 -0.00042 0.00000 -0.07934 -0.07822 0.00813 D10 3.06822 -0.00217 0.00000 -0.11299 -0.11633 2.95189 D11 -0.77921 0.00562 0.00000 -0.04220 -0.04450 -0.82371 D12 1.25413 0.00273 0.00000 -0.09958 -0.10327 1.15086 D13 2.60704 0.00167 0.00000 0.09828 0.09837 2.70541 D14 0.42555 0.00205 0.00000 0.10375 0.10341 0.52896 D15 -1.52643 0.00532 0.00000 0.13027 0.13024 -1.39618 D16 -1.67418 -0.00050 0.00000 0.09761 0.09661 -1.57757 D17 2.42752 -0.00013 0.00000 0.10307 0.10165 2.52917 D18 0.47554 0.00315 0.00000 0.12960 0.12849 0.60403 D19 0.55885 0.00084 0.00000 0.10487 0.10376 0.66261 D20 -1.62265 0.00122 0.00000 0.11033 0.10880 -1.51384 D21 2.70856 0.00449 0.00000 0.13686 0.13564 2.84420 D22 -1.63730 -0.00410 0.00000 -0.02465 -0.02412 -1.66142 D23 2.46440 -0.00373 0.00000 -0.01919 -0.01908 2.44532 D24 0.51242 -0.00045 0.00000 0.00733 0.00776 0.52017 D25 1.40060 -0.00300 0.00000 -0.00613 -0.00565 1.39495 D26 3.04874 0.00340 0.00000 0.16255 0.16486 -3.06958 D27 -1.62669 -0.00114 0.00000 0.06458 0.06532 -1.56138 D28 -0.03509 -0.00177 0.00000 -0.02712 -0.02806 -0.06315 D29 -0.71513 0.00139 0.00000 0.02927 0.02895 -0.68619 D30 1.47426 -0.00131 0.00000 0.02461 0.02399 1.49824 D31 -2.80317 -0.00902 0.00000 0.00287 0.00351 -2.79966 D32 -2.75778 0.00031 0.00000 0.01080 0.01094 -2.74684 D33 -0.56840 -0.00239 0.00000 0.00614 0.00598 -0.56242 D34 1.43737 -0.01010 0.00000 -0.01560 -0.01450 1.42287 D35 1.55243 0.00246 0.00000 0.01636 0.01554 1.56797 D36 -2.54136 -0.00024 0.00000 0.01169 0.01058 -2.53078 D37 -0.53560 -0.00795 0.00000 -0.01004 -0.00990 -0.54550 D38 -0.04645 -0.00095 0.00000 0.00846 0.00953 -0.03692 D39 2.95647 -0.00250 0.00000 -0.00055 0.00029 2.95675 D40 -2.98150 -0.00023 0.00000 0.00439 0.00611 -2.97538 D41 0.02142 -0.00178 0.00000 -0.00462 -0.00313 0.01829 D42 -2.12931 0.00242 0.00000 0.03756 0.03836 -2.09095 D43 2.31694 0.01143 0.00000 0.07326 0.07405 2.39099 D44 -0.04053 -0.00551 0.00000 -0.00345 -0.00311 -0.04364 D45 0.80908 0.00125 0.00000 0.04218 0.04236 0.85144 D46 -1.02786 0.01025 0.00000 0.07787 0.07806 -0.94980 D47 2.89786 -0.00669 0.00000 0.00117 0.00090 2.89875 D48 -0.76019 -0.00034 0.00000 -0.03919 -0.03817 -0.79836 D49 1.00468 -0.00926 0.00000 -0.13912 -0.13972 0.86495 D50 -2.82561 0.00018 0.00000 -0.04155 -0.03849 -2.86410 D51 2.24203 -0.00172 0.00000 -0.04844 -0.04770 2.19433 D52 -2.27629 -0.01064 0.00000 -0.14837 -0.14925 -2.42554 D53 0.17661 -0.00120 0.00000 -0.05080 -0.04801 0.12860 D54 -2.93952 0.00818 0.00000 -0.00014 -0.00116 -2.94068 D55 1.29813 0.01219 0.00000 -0.00385 -0.00254 1.29559 D56 -1.14705 -0.00329 0.00000 -0.06898 -0.06927 -1.21632 D57 -1.07184 -0.00198 0.00000 -0.01073 -0.01008 -1.08192 D58 0.95087 -0.00403 0.00000 -0.02727 -0.02805 0.92282 D59 -2.79155 0.00503 0.00000 0.06437 0.06460 -2.72696 D60 -1.06797 -0.00008 0.00000 -0.02033 -0.02077 -1.08874 D61 1.03338 -0.00050 0.00000 -0.01640 -0.01718 1.01620 D62 3.12077 -0.00050 0.00000 -0.01689 -0.01683 3.10394 D63 -0.88384 -0.00342 0.00000 -0.05266 -0.05264 -0.93647 D64 1.19741 0.00098 0.00000 -0.03620 -0.03617 1.16124 D65 -2.99541 -0.00102 0.00000 -0.03578 -0.03583 -3.03124 D66 -0.43931 0.00320 0.00000 0.03679 0.03771 -0.40161 D67 1.68543 0.00372 0.00000 0.04182 0.04232 1.72775 D68 -2.48836 0.00411 0.00000 0.04070 0.04065 -2.44771 Item Value Threshold Converged? Maximum Force 0.030351 0.000450 NO RMS Force 0.005538 0.000300 NO Maximum Displacement 0.334700 0.001800 NO RMS Displacement 0.094916 0.001200 NO Predicted change in Energy=-1.785510D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.678684 2.048626 -1.485687 2 1 0 2.630337 1.891931 -1.008750 3 1 0 1.565640 1.514396 -2.405101 4 6 0 1.154742 3.298569 -1.285666 5 1 0 1.759248 3.954053 -0.684754 6 1 0 0.600737 3.822918 -2.038841 7 6 0 -1.212316 2.257761 0.005757 8 1 0 -2.243168 2.457759 -0.244178 9 6 0 -0.787825 0.939856 -0.109159 10 1 0 -1.540039 0.234833 -0.404001 11 6 0 -0.447534 3.379986 0.186378 12 1 0 0.257478 3.481968 0.988269 13 6 0 0.494803 0.469298 -0.047057 14 1 0 1.191400 0.716645 0.722579 15 8 0 0.740389 -0.820623 -0.516240 16 8 0 -1.166279 4.579049 -0.050557 17 6 0 0.279463 -1.111059 -1.855414 18 1 0 -0.792481 -1.025393 -1.934085 19 1 0 0.745553 -0.414588 -2.538290 20 1 0 0.576620 -2.122526 -2.078783 21 6 0 -2.087513 4.880155 1.024040 22 1 0 -2.735164 4.028682 1.205303 23 1 0 -1.552659 5.110388 1.938391 24 1 0 -2.670077 5.735112 0.719680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075949 0.000000 3 H 1.069347 1.796082 0.000000 4 C 1.369993 2.057351 2.145984 0.000000 5 H 2.068487 2.261883 2.991490 1.075260 0.000000 6 H 2.148501 2.984807 2.528727 1.071978 1.786868 7 C 3.259758 3.991120 3.752581 2.890332 3.490617 8 H 4.133964 4.965459 4.479569 3.652047 4.295619 9 C 3.034447 3.660539 3.337700 3.274334 3.988017 10 H 3.849684 4.528105 3.909849 4.174405 4.979631 11 C 3.014817 3.621592 3.774792 2.177345 2.440965 12 H 3.192923 3.485221 4.134924 2.451428 2.297212 13 C 2.442439 2.740301 2.792721 3.158235 3.761516 14 H 2.624512 2.539555 3.249438 3.271196 3.575451 15 O 3.170618 3.342517 3.114666 4.210872 4.885080 16 O 4.068961 4.749003 4.732796 2.924425 3.058028 17 C 3.475360 3.906584 2.974797 4.531616 5.405143 18 H 3.969548 4.591591 3.497587 4.786311 5.732978 19 H 2.836571 3.348423 2.100300 3.940056 4.852649 20 H 4.354862 4.634500 3.783100 5.509223 6.345609 21 C 5.338588 5.943048 6.035965 4.283500 4.309897 22 H 5.535712 6.185171 6.152525 4.676469 4.876231 23 H 5.616072 6.044961 6.443669 4.583367 4.380265 24 H 6.112736 6.771403 6.746851 4.958568 4.976297 6 7 8 9 10 6 H 0.000000 7 C 3.149167 0.000000 8 H 3.629362 1.079408 0.000000 9 C 3.736820 1.389343 2.107198 0.000000 10 H 4.486644 2.089867 2.336950 1.072294 0.000000 11 C 2.499331 1.370002 2.064021 2.481406 3.381435 12 H 3.065529 2.150421 2.970044 2.959619 3.964010 13 C 3.901947 2.472983 3.389589 1.367631 2.079174 14 H 4.198006 2.943930 3.970183 2.158459 2.993674 15 O 4.888792 3.682660 4.441105 2.366524 2.515340 16 O 2.765384 2.322427 2.386849 3.659288 4.374566 17 C 4.947826 4.127748 4.657919 2.897371 2.688607 18 H 5.045606 3.836450 4.134323 2.681898 2.118529 19 H 4.269295 4.176946 4.737698 3.175916 3.193879 20 H 5.945627 5.170350 5.682957 3.888356 3.583613 21 C 4.210187 2.946153 2.738723 4.301080 4.890608 22 H 4.657794 2.625669 2.193366 3.880823 4.290859 23 H 4.702453 3.462425 3.503833 4.708585 5.409066 24 H 4.686593 3.837541 3.442719 5.217694 5.726493 11 12 13 14 15 11 C 0.000000 12 H 1.072601 0.000000 13 C 3.068321 3.194434 0.000000 14 H 3.172854 2.930839 1.067130 0.000000 15 O 4.421532 4.583562 1.394396 2.025161 0.000000 16 O 1.417915 2.076013 4.432748 4.590703 5.745319 17 C 4.986674 5.402121 2.411235 3.289100 1.445750 18 H 4.901297 5.473470 2.729849 3.745443 2.098072 19 H 4.821417 5.278067 2.655254 3.480192 2.062420 20 H 6.038003 6.396798 3.294261 4.035651 2.040420 21 C 2.375230 2.730419 5.222189 5.308198 6.547393 22 H 2.586942 3.049903 4.966921 5.159508 6.209584 23 H 2.699100 2.613633 5.447368 5.320999 6.816170 24 H 3.281879 3.703968 6.191377 6.332143 7.492426 16 17 18 19 20 16 O 0.000000 17 C 6.142068 0.000000 18 H 5.924286 1.078235 0.000000 19 H 5.897485 1.081033 1.761731 0.000000 20 H 7.215435 1.077619 1.760420 1.776721 0.000000 21 C 1.447099 7.056094 6.730758 6.982174 8.109418 22 H 2.083624 6.698723 6.258869 6.772926 7.719488 23 H 2.094642 7.513722 7.295323 7.473139 8.543218 24 H 2.047232 7.886758 7.501484 7.752401 8.950694 21 22 23 24 21 C 0.000000 22 H 1.085041 0.000000 23 H 1.084027 1.762336 0.000000 24 H 1.078410 1.775379 1.767530 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922870 1.892090 -0.007459 2 1 0 -1.265555 2.368627 -0.909205 3 1 0 -1.622909 1.944807 0.799181 4 6 0 0.432048 1.966234 0.181170 5 1 0 0.970423 2.488191 -0.589477 6 1 0 0.877579 2.085240 1.148887 7 6 0 0.735157 -0.908160 0.181143 8 1 0 1.210627 -1.522222 0.930795 9 6 0 -0.619560 -1.127026 -0.035909 10 1 0 -1.059891 -1.915730 0.541906 11 6 0 1.507779 0.128318 -0.272367 12 1 0 1.577521 0.392908 -1.309479 13 6 0 -1.480030 -0.359804 -0.771693 14 1 0 -1.287719 -0.022092 -1.765541 15 8 0 -2.848455 -0.558147 -0.591648 16 8 0 2.760763 0.209184 0.386402 17 6 0 -3.329074 -0.491909 0.770266 18 1 0 -2.890494 -1.262044 1.384375 19 1 0 -3.077305 0.477457 1.177173 20 1 0 -4.397744 -0.625785 0.734414 21 6 0 3.671031 -0.827229 -0.051041 22 1 0 3.201459 -1.799841 0.053087 23 1 0 3.948341 -0.684963 -1.089296 24 1 0 4.550320 -0.767932 0.570493 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4758608 0.6656604 0.5698694 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 536.6467360427 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.071324966 A.U. after 14 cycles Convg = 0.9924D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010071132 0.001872715 0.006126896 2 1 -0.003165243 -0.011266465 0.003770096 3 1 -0.009727087 -0.002513984 0.002136221 4 6 0.004135338 0.010804128 -0.001652510 5 1 -0.005128003 0.002533759 0.002806954 6 1 -0.008862460 -0.004680149 0.002384116 7 6 0.001370864 -0.011328329 -0.002324140 8 1 0.004783673 -0.003124168 -0.005679001 9 6 -0.004695979 0.011689213 0.002046327 10 1 0.001044522 0.000573264 -0.005865296 11 6 -0.009320426 0.001344001 0.005935273 12 1 0.008411400 -0.005247419 -0.006232311 13 6 -0.002271691 -0.008015456 0.000340309 14 1 0.004961245 0.009768025 -0.006692570 15 8 0.004198987 0.001337679 0.000127449 16 8 0.004062092 0.003376264 0.002311095 17 6 0.002633266 0.000315932 0.001388902 18 1 -0.000573986 -0.001250086 -0.001457373 19 1 -0.002513345 -0.003619407 -0.002568404 20 1 0.001549099 -0.000085680 0.001264359 21 6 -0.000411770 0.002829068 0.001100813 22 1 -0.000821408 0.004105500 0.000922915 23 1 0.000056587 0.000322573 0.000525927 24 1 0.000213194 0.000259022 -0.000716047 ------------------------------------------------------------------- Cartesian Forces: Max 0.011689213 RMS 0.004861212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021769817 RMS 0.003975050 Search for a saddle point. Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07244 -0.00256 -0.00221 0.00120 0.00162 Eigenvalues --- 0.00490 0.00666 0.00838 0.00978 0.01786 Eigenvalues --- 0.02023 0.02308 0.02501 0.02860 0.03172 Eigenvalues --- 0.03721 0.03842 0.04034 0.04261 0.04461 Eigenvalues --- 0.05375 0.05890 0.06394 0.06880 0.07149 Eigenvalues --- 0.07707 0.08245 0.09680 0.09914 0.10541 Eigenvalues --- 0.10827 0.10910 0.12116 0.12552 0.14085 Eigenvalues --- 0.15064 0.15298 0.16184 0.16982 0.19930 Eigenvalues --- 0.20314 0.22265 0.24889 0.31652 0.33850 Eigenvalues --- 0.36354 0.37711 0.38336 0.38972 0.39512 Eigenvalues --- 0.39838 0.40006 0.40109 0.40249 0.40297 Eigenvalues --- 0.40501 0.40526 0.40699 0.40798 0.41221 Eigenvalues --- 0.42478 0.43844 0.48241 0.51881 0.52116 Eigenvalues --- 1.18670 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 0.66077 0.52585 -0.16213 0.15886 -0.14053 D46 R3 D2 D59 D4 1 0.12514 -0.12484 0.11351 0.11244 -0.10848 RFO step: Lambda0=1.971926998D-04 Lambda=-2.39674361D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.07597868 RMS(Int)= 0.00224309 Iteration 2 RMS(Cart)= 0.00335683 RMS(Int)= 0.00093649 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00093649 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03325 0.00051 0.00000 -0.00065 -0.00065 2.03260 R2 2.02077 0.00045 0.00000 0.00006 0.00006 2.02084 R3 2.58891 0.00715 0.00000 0.00952 0.00970 2.59861 R4 4.61554 -0.01219 0.00000 -0.20662 -0.20701 4.40854 R5 5.36034 0.00339 0.00000 0.05281 0.05257 5.41291 R6 2.03195 0.00023 0.00000 -0.00049 -0.00049 2.03145 R7 2.02574 0.00062 0.00000 -0.00017 -0.00017 2.02557 R8 4.11458 -0.00858 0.00000 0.05681 0.05685 4.17143 R9 2.03979 -0.00383 0.00000 -0.00084 -0.00084 2.03895 R10 2.62548 -0.00572 0.00000 -0.00808 -0.00829 2.61719 R11 2.58893 0.00612 0.00000 -0.00366 -0.00330 2.58562 R12 2.02634 0.00050 0.00000 -0.00071 -0.00071 2.02563 R13 2.58445 0.00411 0.00000 0.00506 0.00445 2.58890 R14 2.02692 0.00037 0.00000 -0.00051 -0.00051 2.02641 R15 2.67947 0.00695 0.00000 -0.01207 -0.01207 2.66740 R16 2.01658 0.00068 0.00000 0.00121 0.00121 2.01779 R17 2.63503 0.00045 0.00000 0.00543 0.00521 2.64023 R18 2.73207 -0.00099 0.00000 -0.00400 -0.00296 2.72911 R19 2.73462 0.00354 0.00000 0.00079 0.00079 2.73542 R20 2.03757 0.00058 0.00000 0.00188 0.00188 2.03945 R21 2.04286 -0.00193 0.00000 -0.00251 -0.00186 2.04100 R22 2.03641 0.00025 0.00000 0.00043 0.00043 2.03684 R23 2.05043 -0.00258 0.00000 -0.00094 -0.00094 2.04949 R24 2.04851 0.00054 0.00000 0.00022 0.00022 2.04873 R25 2.03790 0.00029 0.00000 0.00001 0.00001 2.03791 A1 1.98435 -0.00026 0.00000 0.00760 0.00531 1.98966 A2 1.98932 0.00300 0.00000 0.01719 0.01677 2.00609 A3 1.64432 -0.00459 0.00000 -0.04553 -0.04427 1.60004 A4 1.90603 -0.00596 0.00000 -0.11377 -0.11331 1.79271 A5 2.14231 0.00116 0.00000 0.00169 0.00415 2.14646 A6 1.70333 -0.00235 0.00000 -0.01477 -0.01627 1.68706 A7 0.66380 -0.00316 0.00000 -0.02468 -0.01758 0.64621 A8 1.89503 0.00000 0.00000 0.01270 0.01147 1.90651 A9 2.37554 0.00269 0.00000 0.09786 0.09782 2.47336 A10 1.04444 0.00118 0.00000 0.02255 0.02239 1.06682 A11 2.00730 0.00099 0.00000 0.00609 0.00568 2.01298 A12 2.14283 0.00199 0.00000 0.00055 0.00062 2.14346 A13 1.99792 0.00152 0.00000 -0.02191 -0.02344 1.97448 A14 1.96602 -0.00004 0.00000 0.01307 0.01298 1.97900 A15 1.58389 -0.00313 0.00000 0.01600 0.01690 1.60078 A16 1.64728 -0.00381 0.00000 -0.02085 -0.02068 1.62660 A17 2.03577 -0.00310 0.00000 0.01387 0.01346 2.04922 A18 1.99531 0.00260 0.00000 0.01335 0.01333 2.00863 A19 2.23619 0.00032 0.00000 -0.02714 -0.02676 2.20943 A20 2.01761 -0.00010 0.00000 0.00937 0.00974 2.02735 A21 2.22580 0.00198 0.00000 -0.01486 -0.01558 2.21022 A22 2.03104 -0.00199 0.00000 0.00579 0.00605 2.03708 A23 1.86610 -0.00386 0.00000 -0.02994 -0.03014 1.83597 A24 1.59610 -0.00234 0.00000 -0.01556 -0.01661 1.57950 A25 1.86677 -0.00862 0.00000 -0.01327 -0.01179 1.85498 A26 2.14525 -0.00021 0.00000 -0.00654 -0.00697 2.13828 A27 1.96894 0.01158 0.00000 0.02922 0.02816 1.99710 A28 1.95811 -0.00246 0.00000 0.01596 0.01563 1.97374 A29 1.77763 -0.00202 0.00000 0.01023 0.00940 1.78703 A30 1.52931 -0.00400 0.00000 -0.03893 -0.03864 1.49067 A31 1.89084 -0.00046 0.00000 0.00120 0.00038 1.89122 A32 2.17148 0.00090 0.00000 -0.00322 -0.00326 2.16821 A33 2.05803 0.00284 0.00000 0.01939 0.01959 2.07762 A34 1.91997 -0.00037 0.00000 -0.00428 -0.00428 1.91570 A35 2.02791 0.00289 0.00000 0.01809 0.01794 2.04585 A36 1.95473 0.02177 0.00000 0.01435 0.01435 1.96908 A37 1.94828 0.00088 0.00000 0.00382 0.00391 1.95219 A38 1.89467 -0.00083 0.00000 0.00915 0.01017 1.90484 A39 1.86779 -0.00052 0.00000 -0.00527 -0.00590 1.86189 A40 1.90854 0.00012 0.00000 -0.00106 -0.00182 1.90672 A41 1.91091 0.00000 0.00000 -0.00162 -0.00160 1.90931 A42 1.93359 0.00034 0.00000 -0.00507 -0.00484 1.92874 A43 2.05657 -0.00260 0.00000 -0.06501 -0.06546 1.99111 A44 1.91852 0.00522 0.00000 0.00199 0.00199 1.92051 A45 1.93526 0.00000 0.00000 0.00092 0.00091 1.93617 A46 1.87473 -0.00250 0.00000 -0.00560 -0.00560 1.86914 A47 1.89680 -0.00071 0.00000 0.00177 0.00177 1.89857 A48 1.92500 -0.00173 0.00000 0.00016 0.00016 1.92515 A49 1.91369 -0.00029 0.00000 0.00071 0.00071 1.91440 D1 0.00185 0.00122 0.00000 -0.01540 -0.01557 -0.01372 D2 2.50944 0.00615 0.00000 0.02272 0.02285 2.53229 D3 -1.79918 0.00366 0.00000 -0.02600 -0.02596 -1.82514 D4 -2.51138 -0.00527 0.00000 -0.06291 -0.06409 -2.57546 D5 -0.00379 -0.00034 0.00000 -0.02479 -0.02566 -0.02945 D6 1.97078 -0.00284 0.00000 -0.07351 -0.07448 1.89630 D7 1.80916 -0.00285 0.00000 -0.05470 -0.05438 1.75478 D8 -1.96644 0.00208 0.00000 -0.01658 -0.01595 -1.98239 D9 0.00813 -0.00042 0.00000 -0.06530 -0.06477 -0.05664 D10 2.95189 -0.00142 0.00000 -0.01978 -0.01985 2.93204 D11 -0.82371 0.00351 0.00000 0.01834 0.01858 -0.80513 D12 1.15086 0.00101 0.00000 -0.03038 -0.03024 1.12062 D13 2.70541 0.00219 0.00000 0.09929 0.09931 2.80471 D14 0.52896 0.00236 0.00000 0.11044 0.11041 0.63937 D15 -1.39618 0.00415 0.00000 0.12803 0.12768 -1.26851 D16 -1.57757 0.00076 0.00000 0.09672 0.09572 -1.48184 D17 2.52917 0.00094 0.00000 0.10787 0.10683 2.63600 D18 0.60403 0.00272 0.00000 0.12546 0.12410 0.72812 D19 0.66261 0.00084 0.00000 0.09629 0.09668 0.75929 D20 -1.51384 0.00101 0.00000 0.10744 0.10778 -1.40606 D21 2.84420 0.00280 0.00000 0.12503 0.12505 2.96925 D22 -1.66142 -0.00219 0.00000 -0.00918 -0.00870 -1.67012 D23 2.44532 -0.00201 0.00000 0.00197 0.00240 2.44772 D24 0.52017 -0.00023 0.00000 0.01956 0.01967 0.53984 D25 1.39495 -0.00298 0.00000 -0.01357 -0.01578 1.37917 D26 -3.06958 0.00381 0.00000 0.13789 0.14053 -2.92905 D27 -1.56138 -0.00106 0.00000 -0.01819 -0.01918 -1.58055 D28 -0.06315 -0.00155 0.00000 -0.03800 -0.03816 -0.10131 D29 -0.68619 -0.00008 0.00000 0.01613 0.01496 -0.67122 D30 1.49824 -0.00216 0.00000 -0.00430 -0.00505 1.49319 D31 -2.79966 -0.00696 0.00000 0.00507 0.00409 -2.79557 D32 -2.74684 0.00005 0.00000 0.00653 0.00606 -2.74078 D33 -0.56242 -0.00203 0.00000 -0.01390 -0.01396 -0.57637 D34 1.42287 -0.00684 0.00000 -0.00452 -0.00481 1.41806 D35 1.56797 0.00054 0.00000 -0.00704 -0.00727 1.56070 D36 -2.53078 -0.00154 0.00000 -0.02748 -0.02729 -2.55807 D37 -0.54550 -0.00634 0.00000 -0.01810 -0.01814 -0.56364 D38 -0.03692 -0.00119 0.00000 -0.02785 -0.02845 -0.06537 D39 2.95675 -0.00239 0.00000 -0.02460 -0.02596 2.93079 D40 -2.97538 -0.00031 0.00000 -0.03043 -0.03061 -3.00599 D41 0.01829 -0.00151 0.00000 -0.02718 -0.02812 -0.00983 D42 -2.09095 0.00295 0.00000 0.02726 0.02620 -2.06475 D43 2.39099 0.00888 0.00000 0.07224 0.07180 2.46280 D44 -0.04364 -0.00354 0.00000 0.00853 0.00799 -0.03566 D45 0.85144 0.00154 0.00000 0.02997 0.02847 0.87991 D46 -0.94980 0.00747 0.00000 0.07495 0.07406 -0.87573 D47 2.89875 -0.00495 0.00000 0.01124 0.01025 2.90900 D48 -0.79836 -0.00112 0.00000 -0.05656 -0.05633 -0.85469 D49 0.86495 -0.00728 0.00000 -0.09860 -0.09849 0.76646 D50 -2.86410 -0.00059 0.00000 -0.07553 -0.07441 -2.93850 D51 2.19433 -0.00219 0.00000 -0.05304 -0.05357 2.14076 D52 -2.42554 -0.00834 0.00000 -0.09508 -0.09574 -2.52127 D53 0.12860 -0.00166 0.00000 -0.07202 -0.07165 0.05695 D54 -2.94068 0.00569 0.00000 -0.01874 -0.01855 -2.95923 D55 1.29559 0.00936 0.00000 0.00982 0.01029 1.30588 D56 -1.21632 -0.00186 0.00000 -0.03669 -0.03734 -1.25366 D57 -1.08192 -0.00188 0.00000 -0.04259 -0.04275 -1.12467 D58 0.92282 -0.00309 0.00000 -0.01671 -0.01795 0.90486 D59 -2.72696 0.00292 0.00000 0.00222 0.00188 -2.72508 D60 -1.08874 -0.00021 0.00000 -0.00470 -0.00559 -1.09432 D61 1.01620 -0.00006 0.00000 0.00239 0.00141 1.01762 D62 3.10394 -0.00040 0.00000 -0.00160 -0.00216 3.10178 D63 -0.93647 -0.00183 0.00000 0.01142 0.01141 -0.92506 D64 1.16124 0.00068 0.00000 0.01551 0.01551 1.17675 D65 -3.03124 -0.00122 0.00000 0.01344 0.01344 -3.01780 D66 -0.40161 0.00223 0.00000 0.03664 0.03578 -0.36583 D67 1.72775 0.00286 0.00000 0.04637 0.04586 1.77361 D68 -2.44771 0.00316 0.00000 0.04045 0.03965 -2.40806 Item Value Threshold Converged? Maximum Force 0.021770 0.000450 NO RMS Force 0.003975 0.000300 NO Maximum Displacement 0.272588 0.001800 NO RMS Displacement 0.076481 0.001200 NO Predicted change in Energy=-1.170415D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609921 2.024829 -1.506861 2 1 0 2.556577 1.788177 -1.054351 3 1 0 1.421392 1.501320 -2.420081 4 6 0 1.155717 3.300572 -1.267802 5 1 0 1.791227 3.906456 -0.647598 6 1 0 0.603951 3.865951 -1.992262 7 6 0 -1.248637 2.276690 -0.043588 8 1 0 -2.266577 2.490135 -0.330652 9 6 0 -0.806206 0.972053 -0.185991 10 1 0 -1.535705 0.258925 -0.515068 11 6 0 -0.476551 3.375973 0.216366 12 1 0 0.238373 3.402363 1.015163 13 6 0 0.489537 0.534723 -0.104459 14 1 0 1.183917 0.849874 0.642970 15 8 0 0.793055 -0.766559 -0.512593 16 8 0 -1.133131 4.610004 0.020195 17 6 0 0.345670 -1.168292 -1.825650 18 1 0 -0.730493 -1.152871 -1.905515 19 1 0 0.766991 -0.500845 -2.562880 20 1 0 0.701633 -2.173966 -1.979477 21 6 0 -2.077389 4.917187 1.073442 22 1 0 -2.766300 4.090370 1.207657 23 1 0 -1.565411 5.100661 2.011302 24 1 0 -2.611522 5.804065 0.771563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075606 0.000000 3 H 1.069380 1.798930 0.000000 4 C 1.375126 2.072513 2.153053 0.000000 5 H 2.076470 2.288737 3.010507 1.074998 0.000000 6 H 2.153444 3.001595 2.538251 1.071887 1.794265 7 C 3.221173 3.967360 3.657591 2.885819 3.501676 8 H 4.077648 4.927404 4.352538 3.639664 4.309547 9 C 2.948000 3.567691 3.198981 3.231324 3.945942 10 H 3.741260 4.401842 3.730556 4.130614 4.938676 11 C 3.024644 3.651806 3.750649 2.207428 2.484082 12 H 3.184235 3.501793 4.100536 2.462480 2.330287 13 C 2.332897 2.597325 2.676709 3.073610 3.654857 14 H 2.486720 2.376028 3.140551 3.107694 3.372994 15 O 3.073709 3.151220 3.029290 4.152519 4.780340 16 O 4.066862 4.767736 4.705789 2.934685 3.081038 17 C 3.449054 3.771435 2.938938 4.575818 5.406525 18 H 3.966641 4.492113 3.455448 4.878280 5.791219 19 H 2.864390 3.273820 2.111232 4.034737 4.913417 20 H 4.321832 4.471606 3.770931 5.539245 6.319229 21 C 5.349763 5.982629 6.009519 4.306721 4.353131 22 H 5.548548 6.224933 6.115589 4.704667 4.924109 23 H 5.649863 6.112411 6.443090 4.625730 4.445547 24 H 6.106917 6.794893 6.705565 4.961711 4.999914 6 7 8 9 10 6 H 0.000000 7 C 3.123325 0.000000 8 H 3.590787 1.078966 0.000000 9 C 3.691314 1.384955 2.111441 0.000000 10 H 4.446443 2.091907 2.355096 1.071919 0.000000 11 C 2.507110 1.368253 2.070781 2.459552 3.372357 12 H 3.064826 2.144595 2.986328 2.905223 3.920479 13 C 3.830662 2.461586 3.386882 1.369984 2.084771 14 H 4.046916 2.902496 3.942627 2.159327 3.014401 15 O 4.866758 3.694569 4.472193 2.384760 2.544553 16 O 2.760625 2.337041 2.429329 3.658425 4.402324 17 C 5.043616 4.193502 4.737398 2.931958 2.700768 18 H 5.193923 3.936641 4.255730 2.734557 2.138897 19 H 4.406937 4.257263 4.809505 3.208423 3.173830 20 H 6.040721 5.230637 5.769119 3.922705 3.615126 21 C 4.206331 2.984428 2.810312 4.331992 4.951382 22 H 4.652788 2.675509 2.275273 3.938035 4.377455 23 H 4.717962 3.506812 3.576483 4.738131 5.461303 24 H 4.662004 3.868372 3.509416 5.246372 5.793218 11 12 13 14 15 11 C 0.000000 12 H 1.072328 0.000000 13 C 3.018105 3.088689 0.000000 14 H 3.052920 2.747323 1.067770 0.000000 15 O 4.393616 4.474553 1.397152 2.025082 0.000000 16 O 1.411528 2.080716 4.388223 4.460396 5.735982 17 C 5.049379 5.382622 2.425584 3.296929 1.444182 18 H 5.007724 5.497201 2.753226 3.764403 2.100159 19 H 4.929536 5.321359 2.682017 3.503676 2.067597 20 H 6.083722 6.346489 3.301163 4.031555 2.034920 21 C 2.381723 2.767823 5.213689 5.231105 6.562007 22 H 2.595375 3.088441 4.996474 5.140418 6.262430 23 H 2.716976 2.670233 5.435719 5.244075 6.808574 24 H 3.280545 3.734891 6.176565 6.242267 7.510880 16 17 18 19 20 16 O 0.000000 17 C 6.243613 0.000000 18 H 6.089434 1.079233 0.000000 19 H 6.033533 1.080048 1.760604 0.000000 20 H 7.306661 1.077847 1.760424 1.773123 0.000000 21 C 1.447520 7.163030 6.894485 7.118175 8.205348 22 H 2.085024 6.821938 6.428680 6.912333 7.837493 23 H 2.095738 7.594353 7.425982 7.598691 8.601512 24 H 2.043521 8.006514 7.687912 7.892069 9.066102 21 22 23 24 21 C 0.000000 22 H 1.084545 0.000000 23 H 1.084143 1.763142 0.000000 24 H 1.078416 1.775073 1.768072 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949374 1.822014 0.053375 2 1 0 -1.365704 2.272278 -0.830288 3 1 0 -1.616410 1.806346 0.889073 4 6 0 0.412906 1.955296 0.185279 5 1 0 0.903245 2.480767 -0.614140 6 1 0 0.895203 2.078883 1.134520 7 6 0 0.745365 -0.910728 0.242929 8 1 0 1.216482 -1.495591 1.017624 9 6 0 -0.609262 -1.106216 0.031101 10 1 0 -1.073209 -1.874430 0.617285 11 6 0 1.514169 0.097500 -0.271398 12 1 0 1.517518 0.344886 -1.314794 13 6 0 -1.440076 -0.321837 -0.724778 14 1 0 -1.189699 0.063672 -1.688535 15 8 0 -2.820913 -0.516187 -0.637888 16 8 0 2.782739 0.230647 0.333096 17 6 0 -3.406282 -0.515502 0.682341 18 1 0 -3.026969 -1.322458 1.290359 19 1 0 -3.189952 0.426107 1.165124 20 1 0 -4.469065 -0.636401 0.549565 21 6 0 3.710726 -0.802238 -0.075931 22 1 0 3.270242 -1.780827 0.080831 23 1 0 3.967817 -0.699051 -1.124083 24 1 0 4.596856 -0.689604 0.528279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5871457 0.6576459 0.5668236 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 537.5533844779 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.081859150 A.U. after 13 cycles Convg = 0.4562D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007074753 0.003296627 0.006292658 2 1 -0.002655586 -0.008202876 0.001686897 3 1 -0.007733475 0.000129303 0.001243858 4 6 0.004316716 0.004299476 -0.001193641 5 1 -0.004601433 0.002876879 0.002386757 6 1 -0.007609053 -0.004012198 0.002439762 7 6 0.000874937 -0.006229836 -0.003000582 8 1 0.004308259 -0.002567732 -0.004416185 9 6 -0.003615068 0.004132334 0.001805012 10 1 0.000782397 0.000462807 -0.004779228 11 6 -0.004638638 0.000268660 0.002972498 12 1 0.007098614 -0.003583316 -0.005404093 13 6 -0.001149941 -0.005911307 0.000316504 14 1 0.001116694 0.005919868 -0.003916063 15 8 0.003692698 0.003254912 0.000151413 16 8 0.002779657 0.003164285 0.001994953 17 6 0.001235253 0.000424175 0.001907838 18 1 -0.000338683 -0.001174903 -0.000738686 19 1 -0.001561991 -0.002693198 -0.002479724 20 1 0.001174959 0.000160932 0.000934577 21 6 0.000030323 0.002267815 0.001030536 22 1 -0.000690370 0.003381231 0.000829454 23 1 -0.000002319 0.000154707 0.000285848 24 1 0.000111296 0.000181354 -0.000350362 ------------------------------------------------------------------- Cartesian Forces: Max 0.008202876 RMS 0.003424644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017020056 RMS 0.003064103 Search for a saddle point. Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07209 -0.00428 0.00082 0.00156 0.00420 Eigenvalues --- 0.00591 0.00749 0.00930 0.01071 0.01794 Eigenvalues --- 0.02011 0.02299 0.02486 0.02873 0.03177 Eigenvalues --- 0.03682 0.03814 0.04052 0.04238 0.04481 Eigenvalues --- 0.05333 0.05835 0.06343 0.06859 0.07160 Eigenvalues --- 0.07686 0.08207 0.09654 0.09876 0.10540 Eigenvalues --- 0.10750 0.10882 0.12088 0.12540 0.14078 Eigenvalues --- 0.15059 0.15288 0.16181 0.16904 0.19891 Eigenvalues --- 0.20230 0.22256 0.24850 0.31649 0.33808 Eigenvalues --- 0.36214 0.37675 0.38323 0.38973 0.39512 Eigenvalues --- 0.39838 0.40005 0.40106 0.40249 0.40294 Eigenvalues --- 0.40497 0.40524 0.40697 0.40795 0.41216 Eigenvalues --- 0.42472 0.43806 0.48201 0.51765 0.52131 Eigenvalues --- 1.18802 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.65309 -0.54038 0.15794 -0.15787 0.13499 R3 D46 D2 D59 D10 1 0.12601 -0.12356 -0.11531 -0.11235 0.10990 RFO step: Lambda0=2.225457755D-04 Lambda=-1.77523631D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.11098145 RMS(Int)= 0.00452553 Iteration 2 RMS(Cart)= 0.00646604 RMS(Int)= 0.00183922 Iteration 3 RMS(Cart)= 0.00002869 RMS(Int)= 0.00183912 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00183912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03260 0.00018 0.00000 -0.00158 -0.00158 2.03102 R2 2.02084 0.00024 0.00000 0.00101 0.00101 2.02184 R3 2.59861 0.00148 0.00000 -0.00251 -0.00323 2.59538 R4 4.40854 -0.00717 0.00000 0.03316 0.02700 4.43554 R5 5.41291 0.00247 0.00000 0.07423 0.07312 5.48603 R6 2.03145 0.00028 0.00000 0.00063 0.00063 2.03209 R7 2.02557 0.00015 0.00000 -0.00039 -0.00039 2.02518 R8 4.17143 -0.01000 0.00000 -0.18073 -0.17818 3.99326 R9 2.03895 -0.00340 0.00000 -0.00224 -0.00224 2.03671 R10 2.61719 -0.00239 0.00000 0.00205 0.00312 2.62030 R11 2.58562 0.00540 0.00000 0.00239 0.00393 2.58956 R12 2.02563 0.00063 0.00000 0.00095 0.00095 2.02658 R13 2.58890 0.00163 0.00000 -0.00596 -0.00629 2.58261 R14 2.02641 0.00062 0.00000 0.00084 0.00084 2.02725 R15 2.66740 0.00644 0.00000 -0.00228 -0.00228 2.66512 R16 2.01779 -0.00027 0.00000 -0.00069 -0.00069 2.01710 R17 2.64023 -0.00174 0.00000 -0.01555 -0.01455 2.62568 R18 2.72911 -0.00118 0.00000 -0.00029 0.00328 2.73238 R19 2.73542 0.00294 0.00000 0.00135 0.00135 2.73677 R20 2.03945 0.00038 0.00000 0.00102 0.00102 2.04047 R21 2.04100 -0.00091 0.00000 0.00708 0.01039 2.05138 R22 2.03684 0.00010 0.00000 0.00007 0.00007 2.03690 R23 2.04949 -0.00204 0.00000 0.00065 0.00065 2.05014 R24 2.04873 0.00027 0.00000 0.00012 0.00012 2.04886 R25 2.03791 0.00019 0.00000 0.00038 0.00038 2.03829 A1 1.98966 -0.00017 0.00000 0.01652 0.01671 2.00637 A2 2.00609 0.00205 0.00000 0.02483 0.02436 2.03046 A3 1.60004 -0.00288 0.00000 -0.02817 -0.02763 1.57242 A4 1.79271 -0.00417 0.00000 -0.13078 -0.13092 1.66180 A5 2.14646 0.00028 0.00000 -0.00898 -0.00968 2.13678 A6 1.68706 -0.00137 0.00000 -0.00928 -0.01481 1.67225 A7 0.64621 -0.00112 0.00000 0.03646 0.04304 0.68925 A8 1.90651 0.00010 0.00000 -0.01884 -0.01529 1.89122 A9 2.47336 0.00198 0.00000 0.09872 0.09869 2.57205 A10 1.06682 0.00052 0.00000 -0.00639 -0.00394 1.06288 A11 2.01298 0.00111 0.00000 0.01452 0.01444 2.02742 A12 2.14346 0.00145 0.00000 0.00723 0.00718 2.15063 A13 1.97448 0.00201 0.00000 -0.00107 -0.00685 1.96764 A14 1.97900 -0.00021 0.00000 0.00564 0.00496 1.98396 A15 1.60078 -0.00322 0.00000 0.01010 0.01262 1.61340 A16 1.62660 -0.00344 0.00000 -0.05519 -0.05276 1.57383 A17 2.04922 -0.00288 0.00000 0.01495 0.01502 2.06424 A18 2.00863 0.00184 0.00000 0.00692 0.00623 2.01486 A19 2.20943 0.00088 0.00000 -0.02352 -0.02325 2.18618 A20 2.02735 0.00057 0.00000 0.01696 0.01720 2.04455 A21 2.21022 -0.00001 0.00000 -0.03576 -0.03741 2.17281 A22 2.03708 -0.00072 0.00000 0.01840 0.01964 2.05673 A23 1.83597 -0.00315 0.00000 0.00713 0.00550 1.84146 A24 1.57950 -0.00211 0.00000 -0.01020 -0.00928 1.57022 A25 1.85498 -0.00622 0.00000 -0.06020 -0.05966 1.79533 A26 2.13828 0.00010 0.00000 0.01010 0.01020 2.14848 A27 1.99710 0.00866 0.00000 0.02069 0.02028 2.01738 A28 1.97374 -0.00239 0.00000 0.00543 0.00404 1.97779 A29 1.78703 -0.00193 0.00000 -0.05171 -0.05403 1.73300 A30 1.49067 -0.00180 0.00000 -0.01283 -0.01337 1.47730 A31 1.89122 -0.00031 0.00000 -0.00646 -0.00629 1.88494 A32 2.16821 0.00037 0.00000 -0.01183 -0.01392 2.15430 A33 2.07762 0.00214 0.00000 0.04578 0.04671 2.12433 A34 1.91570 -0.00052 0.00000 0.00118 0.00101 1.91671 A35 2.04585 0.00214 0.00000 0.02201 0.02172 2.06757 A36 1.96908 0.01702 0.00000 0.00350 0.00350 1.97258 A37 1.95219 0.00017 0.00000 0.00148 0.00120 1.95339 A38 1.90484 -0.00005 0.00000 0.00861 0.01035 1.91518 A39 1.86189 -0.00042 0.00000 -0.00639 -0.00703 1.85486 A40 1.90672 0.00023 0.00000 0.00081 -0.00013 1.90659 A41 1.90931 -0.00001 0.00000 -0.00168 -0.00165 1.90766 A42 1.92874 0.00007 0.00000 -0.00301 -0.00295 1.92579 A43 1.99111 -0.00227 0.00000 -0.01236 -0.01606 1.97506 A44 1.92051 0.00432 0.00000 0.00190 0.00190 1.92240 A45 1.93617 -0.00015 0.00000 0.00048 0.00047 1.93665 A46 1.86914 -0.00168 0.00000 -0.00199 -0.00199 1.86715 A47 1.89857 -0.00062 0.00000 0.00025 0.00025 1.89882 A48 1.92515 -0.00158 0.00000 -0.00019 -0.00019 1.92497 A49 1.91440 -0.00031 0.00000 -0.00048 -0.00048 1.91392 D1 -0.01372 0.00037 0.00000 -0.00337 -0.00315 -0.01687 D2 2.53229 0.00458 0.00000 0.04859 0.05005 2.58234 D3 -1.82514 0.00254 0.00000 -0.02332 -0.02278 -1.84792 D4 -2.57546 -0.00366 0.00000 -0.07010 -0.07204 -2.64750 D5 -0.02945 0.00055 0.00000 -0.01814 -0.01884 -0.04830 D6 1.89630 -0.00149 0.00000 -0.09005 -0.09167 1.80463 D7 1.75478 -0.00208 0.00000 -0.03602 -0.03390 1.72088 D8 -1.98239 0.00212 0.00000 0.01595 0.01930 -1.96310 D9 -0.05664 0.00009 0.00000 -0.05597 -0.05353 -0.11017 D10 2.93204 -0.00140 0.00000 -0.08411 -0.08709 2.84495 D11 -0.80513 0.00280 0.00000 -0.03215 -0.03390 -0.83903 D12 1.12062 0.00077 0.00000 -0.10406 -0.10672 1.01390 D13 2.80471 0.00212 0.00000 0.12392 0.12386 2.92857 D14 0.63937 0.00222 0.00000 0.14142 0.14156 0.78093 D15 -1.26851 0.00336 0.00000 0.14453 0.14488 -1.12363 D16 -1.48184 0.00143 0.00000 0.13584 0.13619 -1.34565 D17 2.63600 0.00152 0.00000 0.15334 0.15390 2.78989 D18 0.72812 0.00266 0.00000 0.15645 0.15722 0.88534 D19 0.75929 0.00106 0.00000 0.11257 0.11149 0.87078 D20 -1.40606 0.00116 0.00000 0.13008 0.12920 -1.27686 D21 2.96925 0.00230 0.00000 0.13318 0.13252 3.10177 D22 -1.67012 -0.00111 0.00000 -0.00959 -0.01041 -1.68053 D23 2.44772 -0.00101 0.00000 0.00791 0.00730 2.45501 D24 0.53984 0.00013 0.00000 0.01102 0.01061 0.55046 D25 1.37917 -0.00224 0.00000 0.00397 0.00590 1.38507 D26 -2.92905 0.00346 0.00000 0.19615 0.19067 -2.73838 D27 -1.58055 -0.00094 0.00000 0.07127 0.07516 -1.50539 D28 -0.10131 -0.00139 0.00000 -0.03625 -0.03547 -0.13678 D29 -0.67122 -0.00041 0.00000 -0.01728 -0.01811 -0.68933 D30 1.49319 -0.00162 0.00000 -0.00865 -0.00940 1.48379 D31 -2.79557 -0.00569 0.00000 -0.01475 -0.01506 -2.81063 D32 -2.74078 -0.00058 0.00000 -0.03833 -0.03876 -2.77954 D33 -0.57637 -0.00178 0.00000 -0.02970 -0.03005 -0.60642 D34 1.41806 -0.00586 0.00000 -0.03580 -0.03571 1.38235 D35 1.56070 0.00007 0.00000 -0.04159 -0.04156 1.51914 D36 -2.55807 -0.00114 0.00000 -0.03296 -0.03286 -2.59093 D37 -0.56364 -0.00522 0.00000 -0.03906 -0.03852 -0.60216 D38 -0.06537 -0.00026 0.00000 -0.00201 0.00032 -0.06505 D39 2.93079 -0.00160 0.00000 -0.00346 -0.00228 2.92851 D40 -3.00599 0.00062 0.00000 0.00709 0.01129 -2.99471 D41 -0.00983 -0.00072 0.00000 0.00564 0.00869 -0.00114 D42 -2.06475 0.00259 0.00000 0.08504 0.08652 -1.97823 D43 2.46280 0.00740 0.00000 0.08881 0.09022 2.55301 D44 -0.03566 -0.00244 0.00000 0.02718 0.02783 -0.00782 D45 0.87991 0.00127 0.00000 0.07704 0.07683 0.95674 D46 -0.87573 0.00607 0.00000 0.08080 0.08053 -0.79521 D47 2.90900 -0.00377 0.00000 0.01918 0.01814 2.92714 D48 -0.85469 -0.00059 0.00000 -0.05830 -0.05555 -0.91025 D49 0.76646 -0.00406 0.00000 -0.11297 -0.11124 0.65522 D50 -2.93850 0.00007 0.00000 -0.03657 -0.03093 -2.96943 D51 2.14076 -0.00185 0.00000 -0.05989 -0.05839 2.08237 D52 -2.52127 -0.00532 0.00000 -0.11456 -0.11407 -2.63535 D53 0.05695 -0.00119 0.00000 -0.03816 -0.03376 0.02319 D54 -2.95923 0.00454 0.00000 0.06432 0.06317 -2.89606 D55 1.30588 0.00771 0.00000 0.08313 0.08422 1.39010 D56 -1.25366 -0.00164 0.00000 0.02630 0.02635 -1.22731 D57 -1.12467 -0.00158 0.00000 -0.01614 -0.01433 -1.13900 D58 0.90486 -0.00298 0.00000 -0.05958 -0.06111 0.84375 D59 -2.72508 0.00072 0.00000 0.00017 0.00254 -2.72254 D60 -1.09432 -0.00038 0.00000 -0.02545 -0.02633 -1.12065 D61 1.01762 -0.00002 0.00000 -0.01765 -0.01863 0.99899 D62 3.10178 -0.00020 0.00000 -0.02021 -0.02059 3.08119 D63 -0.92506 -0.00157 0.00000 0.00022 0.00022 -0.92484 D64 1.17675 0.00040 0.00000 0.00209 0.00209 1.17884 D65 -3.01780 -0.00110 0.00000 0.00056 0.00056 -3.01724 D66 -0.36583 0.00195 0.00000 0.04588 0.04542 -0.32041 D67 1.77361 0.00227 0.00000 0.05370 0.05348 1.82709 D68 -2.40806 0.00245 0.00000 0.05025 0.04952 -2.35854 Item Value Threshold Converged? Maximum Force 0.017020 0.000450 NO RMS Force 0.003064 0.000300 NO Maximum Displacement 0.415554 0.001800 NO RMS Displacement 0.112052 0.001200 NO Predicted change in Energy=-1.099208D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506527 2.064314 -1.524693 2 1 0 2.454475 1.771250 -1.111604 3 1 0 1.241923 1.575427 -2.438853 4 6 0 1.070784 3.328901 -1.212889 5 1 0 1.710966 3.905854 -0.569743 6 1 0 0.476643 3.925368 -1.876007 7 6 0 -1.299489 2.268151 -0.141316 8 1 0 -2.284373 2.527758 -0.493767 9 6 0 -0.873127 0.957125 -0.289985 10 1 0 -1.576875 0.256743 -0.695309 11 6 0 -0.499074 3.326229 0.201644 12 1 0 0.218977 3.283773 0.997533 13 6 0 0.415692 0.537784 -0.114352 14 1 0 1.062756 0.926081 0.640553 15 8 0 0.822343 -0.742154 -0.470673 16 8 0 -1.073556 4.603490 0.035582 17 6 0 0.460226 -1.241178 -1.778541 18 1 0 -0.609032 -1.342641 -1.889432 19 1 0 0.837178 -0.570197 -2.544114 20 1 0 0.921535 -2.211037 -1.870184 21 6 0 -1.967796 4.966995 1.115206 22 1 0 -2.710739 4.190270 1.262569 23 1 0 -1.421171 5.107656 2.040906 24 1 0 -2.444751 5.891832 0.831302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074771 0.000000 3 H 1.069913 1.808374 0.000000 4 C 1.373417 2.085938 2.146380 0.000000 5 H 2.084464 2.324425 3.023981 1.075334 0.000000 6 H 2.155830 3.022640 2.534693 1.071682 1.797292 7 C 3.135125 3.909042 3.495328 2.809209 3.453760 8 H 3.955820 4.838461 4.138243 3.523641 4.227015 9 C 2.900539 3.522895 3.077883 3.202478 3.930750 10 H 3.669137 4.326525 3.567141 4.088538 4.913418 11 C 2.931741 3.586925 3.615052 2.113141 2.411489 12 H 3.083260 3.425439 3.971601 2.369299 2.251526 13 C 2.347186 2.583135 2.676316 3.070222 3.637171 14 H 2.486121 2.391912 3.152219 3.034609 3.280859 15 O 3.074952 3.064611 3.069358 4.145612 4.733227 16 O 3.941916 4.667400 4.544605 2.789525 2.933714 17 C 3.476415 3.673766 2.996719 4.645252 5.432999 18 H 4.026906 4.436937 3.499003 5.010270 5.888181 19 H 2.903085 3.185924 2.186001 4.126706 4.969575 20 H 4.328996 4.334046 3.842309 5.580791 6.303229 21 C 5.240758 5.893043 5.868251 4.163694 4.183105 22 H 5.483963 6.178008 6.013440 4.601061 4.794761 23 H 5.526920 6.007542 6.295788 4.467773 4.250894 24 H 5.984413 6.690029 6.551093 4.806903 4.814251 6 7 8 9 10 6 H 0.000000 7 C 2.984990 0.000000 8 H 3.389264 1.077782 0.000000 9 C 3.625990 1.386605 2.121327 0.000000 10 H 4.366897 2.104664 2.387191 1.072420 0.000000 11 C 2.372261 1.370334 2.075679 2.448319 3.374600 12 H 2.955548 2.152720 3.010365 2.874662 3.905600 13 C 3.818752 2.436543 3.375545 1.366656 2.094473 14 H 3.958828 2.827131 3.880119 2.148141 3.033182 15 O 4.886740 3.697646 4.510493 2.407243 2.608545 16 O 2.552869 2.352902 2.460682 3.666353 4.436411 17 C 5.167491 4.253527 4.836150 2.970886 2.750808 18 H 5.378735 4.070683 4.442369 2.813699 2.218261 19 H 4.559217 4.288940 4.852353 3.215424 3.151121 20 H 6.152514 5.290090 5.884603 3.969269 3.703016 21 C 4.000953 3.051105 2.939200 4.387701 5.061350 22 H 4.481097 2.767139 2.455697 4.029946 4.537793 23 H 4.510179 3.583251 3.718274 4.791692 5.571577 24 H 4.441964 3.922841 3.619189 5.298926 5.902371 11 12 13 14 15 11 C 0.000000 12 H 1.072772 0.000000 13 C 2.951622 2.969081 0.000000 14 H 2.897010 2.529449 1.067403 0.000000 15 O 4.330115 4.327559 1.389450 2.018819 0.000000 16 O 1.410320 2.082701 4.332471 4.295714 5.694440 17 C 5.069773 5.314129 2.436435 3.303342 1.445916 18 H 5.116937 5.515785 2.781541 3.787189 2.102926 19 H 4.950444 5.270534 2.703520 3.525881 2.080612 20 H 6.080454 6.237815 3.300734 4.020604 2.031277 21 C 2.384084 2.762075 5.177909 5.073316 6.549373 22 H 2.600690 3.078184 5.001113 5.028031 6.309961 23 H 2.721513 2.665570 5.376145 5.061270 6.749938 24 H 3.280922 3.731628 6.143470 6.082571 7.508583 16 17 18 19 20 16 O 0.000000 17 C 6.309016 0.000000 18 H 6.267212 1.079771 0.000000 19 H 6.088742 1.085546 1.765446 0.000000 20 H 7.351879 1.077883 1.759862 1.775853 0.000000 21 C 1.448236 7.267082 7.119383 7.205485 8.293669 22 H 2.087251 6.985985 6.705624 7.052701 7.999018 23 H 2.096746 7.644313 7.596938 7.639409 8.622538 24 H 2.042834 8.132036 7.944172 7.995143 9.180762 21 22 23 24 21 C 0.000000 22 H 1.084889 0.000000 23 H 1.084207 1.763631 0.000000 24 H 1.078615 1.775403 1.767991 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854423 1.783843 0.099191 2 1 0 -1.323062 2.223709 -0.762220 3 1 0 -1.467017 1.744215 0.975474 4 6 0 0.514573 1.874886 0.161120 5 1 0 0.995137 2.364517 -0.666928 6 1 0 1.056611 1.955413 1.082104 7 6 0 0.710081 -0.920372 0.361033 8 1 0 1.179648 -1.430007 1.186499 9 6 0 -0.648915 -1.108762 0.160249 10 1 0 -1.147165 -1.804539 0.806566 11 6 0 1.474745 0.038118 -0.250849 12 1 0 1.421902 0.246923 -1.301777 13 6 0 -1.418422 -0.356422 -0.682123 14 1 0 -1.075244 0.006765 -1.625347 15 8 0 -2.804090 -0.458366 -0.692408 16 8 0 2.762423 0.228229 0.292055 17 6 0 -3.507836 -0.412368 0.569851 18 1 0 -3.259151 -1.252528 1.200875 19 1 0 -3.267222 0.509430 1.090238 20 1 0 -4.558493 -0.444655 0.331296 21 6 0 3.714993 -0.770710 -0.146260 22 1 0 3.325288 -1.765861 0.040252 23 1 0 3.922991 -0.669896 -1.205542 24 1 0 4.620340 -0.611672 0.418066 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7361588 0.6539923 0.5701760 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 539.9240201973 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.091194946 A.U. after 13 cycles Convg = 0.4538D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007182243 -0.000869100 0.004636163 2 1 -0.001529398 -0.006087301 -0.000154419 3 1 -0.005042792 0.000276641 0.001409350 4 6 0.001453336 0.004466423 -0.000481196 5 1 -0.002523404 0.002525706 0.000234975 6 1 -0.002941105 -0.003354617 -0.000321706 7 6 -0.001484518 -0.003832058 0.000329209 8 1 0.003310194 -0.002249887 -0.002704215 9 6 -0.004601129 0.003730067 0.000791356 10 1 0.001095708 0.000763958 -0.003811975 11 6 -0.003292550 -0.000255763 0.001451350 12 1 0.002434585 -0.004066383 -0.002053484 13 6 0.003268939 -0.001271667 -0.003080692 14 1 0.000512951 0.003859330 -0.002022502 15 8 0.001930915 0.001141580 -0.001421545 16 8 0.000529947 0.001745029 0.003746407 17 6 0.001373005 0.003114535 0.000975740 18 1 -0.000484865 -0.000659003 -0.000070425 19 1 -0.002049517 -0.003971137 0.001260516 20 1 0.000914405 0.000414463 0.000652339 21 6 -0.000132575 0.001514053 0.000388026 22 1 -0.000161957 0.002910763 0.000351126 23 1 0.000108010 0.000063743 0.000116826 24 1 0.000129570 0.000090624 -0.000221223 ------------------------------------------------------------------- Cartesian Forces: Max 0.007182243 RMS 0.002474142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013767082 RMS 0.002134611 Search for a saddle point. Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07187 -0.00177 0.00085 0.00155 0.00499 Eigenvalues --- 0.00555 0.00724 0.00958 0.01261 0.01753 Eigenvalues --- 0.01994 0.02349 0.02497 0.02888 0.03109 Eigenvalues --- 0.03608 0.03825 0.04067 0.04205 0.04453 Eigenvalues --- 0.05223 0.05956 0.06256 0.06820 0.07125 Eigenvalues --- 0.07638 0.08176 0.09604 0.09806 0.10537 Eigenvalues --- 0.10650 0.10875 0.12017 0.12521 0.14052 Eigenvalues --- 0.15041 0.15263 0.16175 0.16771 0.19803 Eigenvalues --- 0.20113 0.22243 0.24787 0.31649 0.33715 Eigenvalues --- 0.36110 0.37602 0.38304 0.38971 0.39511 Eigenvalues --- 0.39834 0.40004 0.40103 0.40246 0.40292 Eigenvalues --- 0.40492 0.40520 0.40695 0.40791 0.41202 Eigenvalues --- 0.42456 0.43702 0.48096 0.51488 0.52078 Eigenvalues --- 1.18826 Eigenvectors required to have negative eigenvalues: R8 R4 D43 D52 D49 1 -0.65803 -0.53492 -0.15936 0.15906 0.13456 R3 D46 D2 D59 D10 1 0.12522 -0.12411 -0.11698 -0.11231 0.11195 RFO step: Lambda0=3.802517164D-05 Lambda=-1.08551195D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.818 Iteration 1 RMS(Cart)= 0.09403689 RMS(Int)= 0.00529985 Iteration 2 RMS(Cart)= 0.00713154 RMS(Int)= 0.00150874 Iteration 3 RMS(Cart)= 0.00004909 RMS(Int)= 0.00150853 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00150853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03102 0.00025 0.00000 -0.00104 -0.00104 2.02998 R2 2.02184 -0.00008 0.00000 -0.00037 -0.00037 2.02148 R3 2.59538 0.00339 0.00000 0.00196 0.00095 2.59633 R4 4.43554 -0.00749 0.00000 -0.17549 -0.17778 4.25776 R5 5.48603 0.00134 0.00000 0.13012 0.12870 5.61473 R6 2.03209 -0.00001 0.00000 -0.00088 -0.00088 2.03120 R7 2.02518 -0.00004 0.00000 -0.00143 -0.00143 2.02375 R8 3.99326 -0.00061 0.00000 0.01880 0.01916 4.01242 R9 2.03671 -0.00268 0.00000 -0.00603 -0.00603 2.03069 R10 2.62030 -0.00306 0.00000 -0.00250 -0.00146 2.61885 R11 2.58956 0.00273 0.00000 -0.02335 -0.02174 2.56782 R12 2.02658 0.00022 0.00000 -0.00123 -0.00123 2.02535 R13 2.58261 0.00306 0.00000 -0.00302 -0.00350 2.57910 R14 2.02725 0.00027 0.00000 0.00033 0.00033 2.02757 R15 2.66512 0.00502 0.00000 -0.01055 -0.01055 2.65457 R16 2.01710 0.00028 0.00000 0.00150 0.00150 2.01860 R17 2.62568 -0.00121 0.00000 -0.00915 -0.00900 2.61668 R18 2.73238 -0.00298 0.00000 -0.01720 -0.01406 2.71833 R19 2.73677 0.00166 0.00000 -0.00545 -0.00545 2.73132 R20 2.04047 0.00055 0.00000 0.00068 0.00068 2.04115 R21 2.05138 -0.00358 0.00000 -0.00940 -0.00729 2.04409 R22 2.03690 -0.00004 0.00000 0.00074 0.00074 2.03764 R23 2.05014 -0.00193 0.00000 -0.00347 -0.00347 2.04667 R24 2.04886 0.00016 0.00000 0.00027 0.00027 2.04912 R25 2.03829 0.00008 0.00000 0.00021 0.00021 2.03849 A1 2.00637 -0.00041 0.00000 -0.00908 -0.01031 1.99607 A2 2.03046 0.00218 0.00000 0.03451 0.03506 2.06552 A3 1.57242 -0.00183 0.00000 -0.02115 -0.02128 1.55114 A4 1.66180 -0.00279 0.00000 0.01748 0.01682 1.67861 A5 2.13678 -0.00052 0.00000 0.00158 0.00016 2.13694 A6 1.67225 -0.00085 0.00000 -0.05800 -0.05937 1.61288 A7 0.68925 0.00003 0.00000 -0.06858 -0.06850 0.62075 A8 1.89122 0.00002 0.00000 0.02210 0.02367 1.91489 A9 2.57205 0.00042 0.00000 -0.04701 -0.04733 2.52472 A10 1.06288 -0.00013 0.00000 -0.00475 -0.00531 1.05757 A11 2.02742 0.00045 0.00000 0.01235 0.01179 2.03921 A12 2.15063 0.00030 0.00000 -0.00578 -0.00516 2.14547 A13 1.96764 0.00019 0.00000 -0.03835 -0.04548 1.92216 A14 1.98396 -0.00003 0.00000 0.01742 0.01686 2.00082 A15 1.61340 -0.00077 0.00000 -0.01794 -0.01444 1.59896 A16 1.57383 -0.00091 0.00000 0.01372 0.01624 1.59007 A17 2.06424 -0.00202 0.00000 0.01454 0.01473 2.07897 A18 2.01486 0.00215 0.00000 0.02521 0.02554 2.04040 A19 2.18618 -0.00031 0.00000 -0.03910 -0.03978 2.14641 A20 2.04455 0.00012 0.00000 0.00881 0.01004 2.05459 A21 2.17281 0.00064 0.00000 -0.02436 -0.02716 2.14565 A22 2.05673 -0.00087 0.00000 0.01661 0.01803 2.07476 A23 1.84146 -0.00178 0.00000 -0.03132 -0.03321 1.80825 A24 1.57022 -0.00035 0.00000 -0.03005 -0.03062 1.53959 A25 1.79533 -0.00339 0.00000 -0.02429 -0.02167 1.77365 A26 2.14848 -0.00099 0.00000 -0.01108 -0.01258 2.13590 A27 2.01738 0.00517 0.00000 0.05345 0.05269 2.07007 A28 1.97779 -0.00150 0.00000 0.00246 0.00111 1.97890 A29 1.73300 -0.00019 0.00000 0.01405 0.01379 1.74680 A30 1.47730 -0.00112 0.00000 -0.03469 -0.03451 1.44279 A31 1.88494 -0.00013 0.00000 -0.00501 -0.00851 1.87643 A32 2.15430 0.00023 0.00000 -0.01778 -0.01874 2.13555 A33 2.12433 0.00043 0.00000 0.02415 0.02599 2.15032 A34 1.91671 -0.00007 0.00000 0.00060 0.00068 1.91739 A35 2.06757 0.00116 0.00000 0.01403 0.01422 2.08179 A36 1.97258 0.01377 0.00000 0.04755 0.04755 2.02013 A37 1.95339 -0.00015 0.00000 0.01066 0.01150 1.96489 A38 1.91518 0.00020 0.00000 0.01233 0.01329 1.92848 A39 1.85486 -0.00057 0.00000 -0.01035 -0.01177 1.84309 A40 1.90659 0.00056 0.00000 -0.00081 -0.00291 1.90368 A41 1.90766 0.00023 0.00000 -0.00576 -0.00569 1.90197 A42 1.92579 -0.00031 0.00000 -0.00651 -0.00496 1.92083 A43 1.97506 -0.00167 0.00000 -0.06550 -0.07009 1.90497 A44 1.92240 0.00312 0.00000 0.00785 0.00782 1.93022 A45 1.93665 -0.00026 0.00000 0.00430 0.00427 1.94091 A46 1.86715 -0.00123 0.00000 -0.01074 -0.01074 1.85641 A47 1.89882 -0.00024 0.00000 0.00670 0.00664 1.90546 A48 1.92497 -0.00124 0.00000 -0.00852 -0.00852 1.91645 A49 1.91392 -0.00018 0.00000 0.00002 0.00001 1.91393 D1 -0.01687 0.00059 0.00000 0.06509 0.06425 0.04738 D2 2.58234 0.00208 0.00000 0.12022 0.12082 2.70316 D3 -1.84792 0.00119 0.00000 0.10430 0.10363 -1.74430 D4 -2.64750 -0.00206 0.00000 0.00865 0.00823 -2.63928 D5 -0.04830 -0.00058 0.00000 0.06378 0.06480 0.01650 D6 1.80463 -0.00147 0.00000 0.04786 0.04760 1.85223 D7 1.72088 -0.00066 0.00000 0.06670 0.06771 1.78859 D8 -1.96310 0.00083 0.00000 0.12183 0.12428 -1.83882 D9 -0.11017 -0.00007 0.00000 0.10591 0.10709 -0.00308 D10 2.84495 -0.00104 0.00000 0.11033 0.10694 2.95189 D11 -0.83903 0.00045 0.00000 0.16546 0.16351 -0.67552 D12 1.01390 -0.00044 0.00000 0.14954 0.14632 1.16022 D13 2.92857 0.00196 0.00000 0.00129 -0.00008 2.92849 D14 0.78093 0.00187 0.00000 0.02404 0.02381 0.80474 D15 -1.12363 0.00229 0.00000 0.03427 0.03339 -1.09024 D16 -1.34565 0.00130 0.00000 -0.01311 -0.01340 -1.35905 D17 2.78989 0.00121 0.00000 0.00964 0.01049 2.80038 D18 0.88534 0.00163 0.00000 0.01987 0.02007 0.90541 D19 0.87078 0.00031 0.00000 -0.03155 -0.03369 0.83709 D20 -1.27686 0.00022 0.00000 -0.00880 -0.00980 -1.28666 D21 3.10177 0.00064 0.00000 0.00143 -0.00022 3.10155 D22 -1.68053 -0.00021 0.00000 0.03342 0.03167 -1.64887 D23 2.45501 -0.00030 0.00000 0.05616 0.05556 2.51057 D24 0.55046 0.00012 0.00000 0.06639 0.06514 0.61559 D25 1.38507 -0.00154 0.00000 -0.14513 -0.14553 1.23953 D26 -2.73838 0.00163 0.00000 -0.13713 -0.13758 -2.87596 D27 -1.50539 -0.00043 0.00000 -0.18949 -0.18723 -1.69262 D28 -0.13678 -0.00099 0.00000 -0.11041 -0.11069 -0.24747 D29 -0.68933 -0.00055 0.00000 -0.15487 -0.15496 -0.84429 D30 1.48379 -0.00205 0.00000 -0.18262 -0.18246 1.30132 D31 -2.81063 -0.00403 0.00000 -0.19003 -0.19006 -3.00069 D32 -2.77954 -0.00073 0.00000 -0.14856 -0.14920 -2.92874 D33 -0.60642 -0.00222 0.00000 -0.17631 -0.17670 -0.78313 D34 1.38235 -0.00420 0.00000 -0.18373 -0.18430 1.19804 D35 1.51914 -0.00064 0.00000 -0.16626 -0.16638 1.35276 D36 -2.59093 -0.00213 0.00000 -0.19402 -0.19389 -2.78482 D37 -0.60216 -0.00411 0.00000 -0.20143 -0.20149 -0.80365 D38 -0.06505 -0.00056 0.00000 0.01038 0.01056 -0.05449 D39 2.92851 -0.00152 0.00000 0.02059 0.01978 2.94829 D40 -2.99471 0.00029 0.00000 0.00315 0.00435 -2.99036 D41 -0.00114 -0.00067 0.00000 0.01336 0.01356 0.01242 D42 -1.97823 0.00157 0.00000 0.04904 0.04858 -1.92965 D43 2.55301 0.00368 0.00000 0.11368 0.11402 2.66703 D44 -0.00782 -0.00109 0.00000 0.02641 0.02593 0.01811 D45 0.95674 0.00030 0.00000 0.05521 0.05372 1.01046 D46 -0.79521 0.00241 0.00000 0.11985 0.11915 -0.67605 D47 2.92714 -0.00235 0.00000 0.03258 0.03107 2.95821 D48 -0.91025 -0.00115 0.00000 -0.05452 -0.05409 -0.96433 D49 0.65522 -0.00259 0.00000 -0.09004 -0.08959 0.56563 D50 -2.96943 -0.00106 0.00000 -0.07155 -0.06824 -3.03767 D51 2.08237 -0.00204 0.00000 -0.04488 -0.04545 2.03692 D52 -2.63535 -0.00348 0.00000 -0.08040 -0.08095 -2.71630 D53 0.02319 -0.00195 0.00000 -0.06192 -0.05960 -0.03641 D54 -2.89606 0.00246 0.00000 -0.10753 -0.10843 -3.00449 D55 1.39010 0.00431 0.00000 -0.07956 -0.07819 1.31192 D56 -1.22731 0.00011 0.00000 -0.15165 -0.15213 -1.37943 D57 -1.13900 -0.00166 0.00000 -0.10319 -0.10393 -1.24292 D58 0.84375 -0.00175 0.00000 -0.07349 -0.07588 0.76787 D59 -2.72254 -0.00035 0.00000 -0.06296 -0.06281 -2.78534 D60 -1.12065 -0.00024 0.00000 -0.03621 -0.03907 -1.15972 D61 0.99899 0.00051 0.00000 -0.02162 -0.02549 0.97349 D62 3.08119 -0.00008 0.00000 -0.02871 -0.03115 3.05004 D63 -0.92484 -0.00145 0.00000 -0.01261 -0.01265 -0.93749 D64 1.17884 0.00014 0.00000 0.00379 0.00383 1.18267 D65 -3.01724 -0.00098 0.00000 -0.00034 -0.00034 -3.01758 D66 -0.32041 0.00082 0.00000 0.09916 0.09646 -0.22396 D67 1.82709 0.00113 0.00000 0.11991 0.11770 1.94479 D68 -2.35854 0.00158 0.00000 0.10825 0.10586 -2.25268 Item Value Threshold Converged? Maximum Force 0.013767 0.000450 NO RMS Force 0.002135 0.000300 NO Maximum Displacement 0.311394 0.001800 NO RMS Displacement 0.096271 0.001200 NO Predicted change in Energy=-7.706869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487320 2.058748 -1.491493 2 1 0 2.406170 1.761721 -1.020923 3 1 0 1.247277 1.509052 -2.377221 4 6 0 1.018927 3.330084 -1.263528 5 1 0 1.631676 3.971397 -0.656409 6 1 0 0.374802 3.844449 -1.947202 7 6 0 -1.329630 2.293395 -0.204451 8 1 0 -2.299943 2.580303 -0.566290 9 6 0 -0.895884 0.991400 -0.397353 10 1 0 -1.574775 0.303167 -0.860091 11 6 0 -0.508146 3.292780 0.211254 12 1 0 0.255154 3.139474 0.949550 13 6 0 0.391289 0.597099 -0.172857 14 1 0 0.999620 1.036805 0.587167 15 8 0 0.859999 -0.670096 -0.475990 16 8 0 -0.980057 4.615018 0.163516 17 6 0 0.503350 -1.269808 -1.733911 18 1 0 -0.552674 -1.484890 -1.806232 19 1 0 0.790097 -0.626572 -2.554929 20 1 0 1.053732 -2.195886 -1.780063 21 6 0 -1.930145 4.979969 1.189767 22 1 0 -2.761141 4.285529 1.203923 23 1 0 -1.463349 4.996793 2.168353 24 1 0 -2.283631 5.967863 0.939248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074219 0.000000 3 H 1.069720 1.801782 0.000000 4 C 1.373920 2.107858 2.146768 0.000000 5 H 2.091992 2.369679 3.028547 1.074866 0.000000 6 H 2.152696 3.053229 2.529864 1.070924 1.806099 7 C 3.105921 3.860765 3.460719 2.777065 3.433553 8 H 3.933368 4.798361 4.124297 3.473213 4.171437 9 C 2.831260 3.447578 2.963272 3.144233 3.916126 10 H 3.585687 4.242779 3.423422 4.006529 4.876343 11 C 2.898977 3.515059 3.600473 2.123283 2.406699 12 H 2.940220 3.226118 3.835360 2.348914 2.272886 13 C 2.253109 2.476955 2.534481 3.008771 3.627432 14 H 2.367075 2.256067 3.011967 2.946961 3.249277 15 O 2.978483 2.932803 2.917764 4.080063 4.708661 16 O 3.919377 4.583746 4.589486 2.771903 2.812058 17 C 3.479403 3.649554 2.947768 4.652535 5.468487 18 H 4.100976 4.462281 3.539709 5.093960 5.988701 19 H 2.971188 3.266315 2.191229 4.168358 5.045191 20 H 4.286395 4.250652 3.757742 5.550169 6.295395 21 C 5.234668 5.835058 5.904802 4.175860 4.136683 22 H 5.502112 6.166089 6.049862 4.614120 4.780832 23 H 5.543738 5.967441 6.338302 4.551639 4.313919 24 H 5.950609 6.597585 6.583865 4.766234 4.675641 6 7 8 9 10 6 H 0.000000 7 C 2.889297 0.000000 8 H 3.264850 1.074594 0.000000 9 C 3.486626 1.385834 2.127096 0.000000 10 H 4.186088 2.109731 2.407807 1.071767 0.000000 11 C 2.396429 1.358829 2.079119 2.411865 3.350114 12 H 2.983702 2.135207 3.023072 2.784466 3.829892 13 C 3.700521 2.416605 3.366098 1.364802 2.103353 14 H 3.833574 2.762442 3.820991 2.136417 3.043073 15 O 4.772944 3.694656 4.534146 2.418652 2.650075 16 O 2.623842 2.376454 2.532741 3.667733 4.471411 17 C 5.120316 4.288994 4.903585 2.976122 2.748893 18 H 5.411279 4.176697 4.595237 2.869625 2.266500 19 H 4.531206 4.306297 4.877200 3.180487 3.054424 20 H 6.080669 5.321336 5.960903 3.983929 3.741747 21 C 4.054967 3.085797 2.996479 4.415578 5.118660 22 H 4.467469 2.828664 2.500831 4.110299 4.639701 23 H 4.652364 3.599506 3.744006 4.790410 5.586950 24 H 4.461809 3.964831 3.707084 5.336434 5.985723 11 12 13 14 15 11 C 0.000000 12 H 1.072945 0.000000 13 C 2.867616 2.782445 0.000000 14 H 2.739360 2.259816 1.068197 0.000000 15 O 4.248354 4.112277 1.384688 2.015765 0.000000 16 O 1.404739 2.078659 4.258803 4.111230 5.632690 17 C 5.062015 5.167623 2.436142 3.309705 1.438478 18 H 5.186363 5.443497 2.809566 3.807483 2.104538 19 H 4.969761 5.172102 2.707524 3.561389 2.080569 20 H 6.044028 6.046039 3.289789 4.007119 2.016476 21 C 2.413747 2.867169 5.143476 4.949262 6.517889 22 H 2.654605 3.236693 5.043595 5.007786 6.363410 23 H 2.765196 2.808624 5.317730 4.924213 6.671141 24 H 3.292171 3.800700 6.102219 5.934563 7.479826 16 17 18 19 20 16 O 0.000000 17 C 6.358608 0.000000 18 H 6.424285 1.080128 0.000000 19 H 6.164223 1.081687 1.760764 0.000000 20 H 7.369003 1.078273 1.756913 1.769935 0.000000 21 C 1.445354 7.316386 7.257261 7.270197 8.319634 22 H 2.088844 7.081634 6.872852 7.132250 8.091117 23 H 2.097307 7.639755 7.657602 7.681773 8.582559 24 H 2.032549 8.203470 8.128801 8.071161 9.229271 21 22 23 24 21 C 0.000000 22 H 1.083052 0.000000 23 H 1.084348 1.766433 0.000000 24 H 1.078725 1.768705 1.768202 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860466 1.738629 0.089065 2 1 0 -1.296956 2.134436 -0.809134 3 1 0 -1.536617 1.669782 0.915128 4 6 0 0.498891 1.847180 0.256456 5 1 0 1.042323 2.367573 -0.511144 6 1 0 0.968081 1.854983 1.219097 7 6 0 0.714280 -0.915479 0.439249 8 1 0 1.192866 -1.401730 1.269470 9 6 0 -0.649576 -1.079803 0.256401 10 1 0 -1.167571 -1.733660 0.929331 11 6 0 1.444685 0.010850 -0.235170 12 1 0 1.271403 0.237230 -1.269547 13 6 0 -1.374876 -0.334624 -0.627529 14 1 0 -0.961929 0.027747 -1.543612 15 8 0 -2.753697 -0.409778 -0.730319 16 8 0 2.765950 0.254300 0.175052 17 6 0 -3.547995 -0.438378 0.468636 18 1 0 -3.396465 -1.339139 1.045130 19 1 0 -3.327852 0.419733 1.089304 20 1 0 -4.573662 -0.402160 0.137925 21 6 0 3.732039 -0.758397 -0.185731 22 1 0 3.407136 -1.733604 0.155458 23 1 0 3.885641 -0.789420 -1.258696 24 1 0 4.653697 -0.487816 0.305165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8361444 0.6546690 0.5742044 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.6465539327 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.096924007 A.U. after 13 cycles Convg = 0.4572D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004709537 -0.002661975 -0.000282194 2 1 0.000758673 -0.000930499 -0.001698388 3 1 -0.003213592 0.001920464 -0.000494674 4 6 0.003355141 0.000333628 0.001135761 5 1 -0.003382993 0.002823711 0.000028009 6 1 -0.000261781 -0.002059466 -0.000953879 7 6 -0.005740596 -0.006543487 -0.002154186 8 1 0.001257007 -0.001468750 -0.002637291 9 6 -0.007450062 -0.000930320 0.001413969 10 1 0.001053936 0.000057875 -0.002776349 11 6 0.005634950 0.008610885 0.006633723 12 1 -0.000345076 -0.002426264 -0.000359030 13 6 0.003450073 0.001417769 0.000871148 14 1 -0.001789563 -0.000714915 0.000997119 15 8 0.002647857 0.001886434 -0.000117699 16 8 -0.000206329 0.001772493 -0.001280875 17 6 0.000721640 -0.001910795 -0.000501944 18 1 -0.001082821 0.000083572 0.001335150 19 1 -0.000688167 -0.001150739 -0.000348220 20 1 0.000414059 0.000293889 -0.000594564 21 6 0.000221734 0.000828501 0.000694651 22 1 -0.000103213 0.000967341 0.000967477 23 1 -0.000185097 -0.000408751 -0.000194082 24 1 0.000224684 0.000209399 0.000316366 ------------------------------------------------------------------- Cartesian Forces: Max 0.008610885 RMS 0.002493891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011328853 RMS 0.001523155 Search for a saddle point. Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07180 -0.00157 0.00069 0.00159 0.00508 Eigenvalues --- 0.00691 0.00718 0.01010 0.01310 0.01782 Eigenvalues --- 0.02000 0.02346 0.02501 0.02872 0.03136 Eigenvalues --- 0.03570 0.03904 0.04058 0.04165 0.04548 Eigenvalues --- 0.05181 0.05932 0.06225 0.06808 0.07125 Eigenvalues --- 0.07590 0.08102 0.09592 0.09782 0.10526 Eigenvalues --- 0.10569 0.10871 0.12003 0.12518 0.14048 Eigenvalues --- 0.15050 0.15264 0.16164 0.16731 0.19714 Eigenvalues --- 0.20013 0.22223 0.24705 0.31644 0.33665 Eigenvalues --- 0.36028 0.37485 0.38323 0.38970 0.39511 Eigenvalues --- 0.39845 0.40003 0.40104 0.40243 0.40286 Eigenvalues --- 0.40489 0.40515 0.40694 0.40790 0.41194 Eigenvalues --- 0.42455 0.43628 0.48178 0.51316 0.52126 Eigenvalues --- 1.18535 Eigenvectors required to have negative eigenvalues: R8 R4 D43 D52 D49 1 0.65602 0.53725 0.16097 -0.16042 -0.13656 D46 R3 D2 D59 D10 1 0.12605 -0.12413 0.11823 0.11145 -0.10925 RFO step: Lambda0=2.907144918D-06 Lambda=-5.59068805D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.10894050 RMS(Int)= 0.00642219 Iteration 2 RMS(Cart)= 0.00697403 RMS(Int)= 0.00263091 Iteration 3 RMS(Cart)= 0.00006034 RMS(Int)= 0.00263040 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00263040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00016 0.00000 0.00029 0.00029 2.03027 R2 2.02148 0.00014 0.00000 0.00206 0.00206 2.02354 R3 2.59633 0.00238 0.00000 0.01594 0.01483 2.61116 R4 4.25776 0.00071 0.00000 -0.13743 -0.14305 4.11471 R5 5.61473 0.00124 0.00000 0.02141 0.01950 5.63423 R6 2.03120 -0.00023 0.00000 -0.00061 -0.00061 2.03059 R7 2.02375 -0.00022 0.00000 -0.00011 -0.00011 2.02364 R8 4.01242 0.00130 0.00000 0.06608 0.06806 4.08049 R9 2.03069 -0.00064 0.00000 0.00039 0.00039 2.03108 R10 2.61885 0.00029 0.00000 -0.01175 -0.01069 2.60816 R11 2.56782 0.01133 0.00000 0.03031 0.03275 2.60056 R12 2.02535 0.00049 0.00000 -0.00146 -0.00146 2.02389 R13 2.57910 0.00506 0.00000 0.01756 0.01618 2.59529 R14 2.02757 -0.00015 0.00000 0.00232 0.00232 2.02989 R15 2.65457 0.00317 0.00000 0.00204 0.00204 2.65661 R16 2.01860 -0.00060 0.00000 0.00099 0.00099 2.01959 R17 2.61668 0.00051 0.00000 0.00158 0.00193 2.61861 R18 2.71833 0.00048 0.00000 0.00701 0.01185 2.73018 R19 2.73132 0.00157 0.00000 0.00406 0.00406 2.73538 R20 2.04115 0.00095 0.00000 0.00092 0.00092 2.04206 R21 2.04409 -0.00009 0.00000 0.00106 0.00548 2.04957 R22 2.03764 -0.00002 0.00000 -0.00013 -0.00013 2.03751 R23 2.04667 -0.00053 0.00000 0.00215 0.00215 2.04882 R24 2.04912 -0.00026 0.00000 -0.00104 -0.00104 2.04808 R25 2.03849 0.00004 0.00000 0.00020 0.00020 2.03869 A1 1.99607 0.00044 0.00000 0.02089 0.02213 2.01820 A2 2.06552 0.00023 0.00000 0.01160 0.01169 2.07721 A3 1.55114 0.00071 0.00000 0.02753 0.02915 1.58030 A4 1.67861 -0.00036 0.00000 -0.12537 -0.12887 1.54974 A5 2.13694 -0.00077 0.00000 -0.03808 -0.03782 2.09913 A6 1.61288 0.00033 0.00000 0.01879 0.00953 1.62241 A7 0.62075 0.00065 0.00000 0.07635 0.08749 0.70824 A8 1.91489 -0.00060 0.00000 -0.02470 -0.02175 1.89314 A9 2.52472 0.00016 0.00000 0.11681 0.12002 2.64474 A10 1.05757 0.00024 0.00000 0.02227 0.02578 1.08335 A11 2.03921 0.00195 0.00000 0.02998 0.02993 2.06914 A12 2.14547 -0.00131 0.00000 -0.01806 -0.01710 2.12838 A13 1.92216 0.00221 0.00000 -0.00286 -0.01074 1.91142 A14 2.00082 -0.00050 0.00000 -0.00840 -0.00869 1.99213 A15 1.59896 -0.00229 0.00000 0.01848 0.02177 1.62073 A16 1.59007 -0.00053 0.00000 -0.02287 -0.02013 1.56995 A17 2.07897 -0.00208 0.00000 0.01180 0.01085 2.08982 A18 2.04040 0.00155 0.00000 0.01012 0.00933 2.04973 A19 2.14641 0.00029 0.00000 -0.02483 -0.02348 2.12293 A20 2.05459 0.00083 0.00000 0.02312 0.02402 2.07861 A21 2.14565 -0.00032 0.00000 -0.03886 -0.04147 2.10419 A22 2.07476 -0.00072 0.00000 0.01431 0.01568 2.09044 A23 1.80825 -0.00258 0.00000 -0.04355 -0.04372 1.76453 A24 1.53959 0.00093 0.00000 0.03302 0.03123 1.57083 A25 1.77365 -0.00057 0.00000 0.02931 0.03010 1.80376 A26 2.13590 -0.00068 0.00000 -0.02856 -0.02760 2.10830 A27 2.07007 0.00233 0.00000 -0.00638 -0.00674 2.06333 A28 1.97890 -0.00067 0.00000 0.02899 0.02820 2.00710 A29 1.74680 0.00016 0.00000 -0.00542 -0.00929 1.73750 A30 1.44279 0.00122 0.00000 0.05037 0.05215 1.49494 A31 1.87643 -0.00122 0.00000 -0.03074 -0.03152 1.84491 A32 2.13555 0.00041 0.00000 -0.01145 -0.01272 2.12283 A33 2.15032 0.00024 0.00000 0.02284 0.02456 2.17488 A34 1.91739 -0.00069 0.00000 -0.01801 -0.01687 1.90052 A35 2.08179 0.00067 0.00000 0.02383 0.02428 2.10607 A36 2.02013 0.00314 0.00000 -0.02017 -0.02017 1.99996 A37 1.96489 -0.00182 0.00000 -0.00352 -0.00261 1.96228 A38 1.92848 -0.00001 0.00000 0.01055 0.01264 1.94111 A39 1.84309 0.00096 0.00000 -0.00326 -0.00530 1.83778 A40 1.90368 0.00116 0.00000 0.00173 0.00092 1.90459 A41 1.90197 0.00041 0.00000 0.00089 0.00094 1.90291 A42 1.92083 -0.00073 0.00000 -0.00689 -0.00716 1.91367 A43 1.90497 -0.00039 0.00000 -0.05432 -0.05809 1.84688 A44 1.93022 0.00200 0.00000 -0.00262 -0.00262 1.92761 A45 1.94091 -0.00058 0.00000 -0.00010 -0.00010 1.94081 A46 1.85641 -0.00003 0.00000 0.00164 0.00164 1.85805 A47 1.90546 -0.00080 0.00000 0.00036 0.00036 1.90582 A48 1.91645 -0.00035 0.00000 0.00119 0.00119 1.91764 A49 1.91393 -0.00022 0.00000 -0.00043 -0.00043 1.91350 D1 0.04738 -0.00067 0.00000 -0.08768 -0.08790 -0.04052 D2 2.70316 -0.00043 0.00000 -0.08093 -0.07980 2.62336 D3 -1.74430 -0.00015 0.00000 -0.12323 -0.12296 -1.86726 D4 -2.63928 -0.00052 0.00000 -0.07934 -0.08397 -2.72325 D5 0.01650 -0.00027 0.00000 -0.07258 -0.07587 -0.05937 D6 1.85223 0.00000 0.00000 -0.11489 -0.11904 1.73320 D7 1.78859 -0.00007 0.00000 -0.06371 -0.06032 1.72827 D8 -1.83882 0.00018 0.00000 -0.05696 -0.05222 -1.89104 D9 -0.00308 0.00046 0.00000 -0.09926 -0.09538 -0.09847 D10 2.95189 -0.00051 0.00000 -0.08453 -0.08627 2.86563 D11 -0.67552 -0.00027 0.00000 -0.07778 -0.07817 -0.75368 D12 1.16022 0.00001 0.00000 -0.12009 -0.12133 1.03889 D13 2.92849 0.00141 0.00000 0.17616 0.17527 3.10375 D14 0.80474 0.00084 0.00000 0.18105 0.18074 0.98548 D15 -1.09024 0.00117 0.00000 0.18444 0.18347 -0.90677 D16 -1.35905 0.00187 0.00000 0.19805 0.19902 -1.16003 D17 2.80038 0.00130 0.00000 0.20294 0.20449 3.00488 D18 0.90541 0.00163 0.00000 0.20633 0.20723 1.11264 D19 0.83709 0.00099 0.00000 0.15711 0.15535 0.99245 D20 -1.28666 0.00042 0.00000 0.16199 0.16083 -1.12583 D21 3.10155 0.00075 0.00000 0.16538 0.16356 -3.01807 D22 -1.64887 0.00057 0.00000 0.01386 0.01136 -1.63751 D23 2.51057 0.00000 0.00000 0.01874 0.01683 2.52740 D24 0.61559 0.00033 0.00000 0.02214 0.01956 0.63516 D25 1.23953 -0.00023 0.00000 0.05152 0.05309 1.29262 D26 -2.87596 0.00065 0.00000 0.23151 0.21740 -2.65855 D27 -1.69262 -0.00040 0.00000 0.04454 0.04914 -1.64348 D28 -0.24747 -0.00129 0.00000 -0.05590 -0.05263 -0.30009 D29 -0.84429 0.00033 0.00000 0.03262 0.03143 -0.81286 D30 1.30132 -0.00043 0.00000 0.00668 0.00553 1.30685 D31 -3.00069 -0.00095 0.00000 0.04491 0.04445 -2.95624 D32 -2.92874 -0.00132 0.00000 -0.00749 -0.00816 -2.93690 D33 -0.78313 -0.00208 0.00000 -0.03343 -0.03406 -0.81719 D34 1.19804 -0.00260 0.00000 0.00480 0.00486 1.20291 D35 1.35276 -0.00072 0.00000 0.00119 0.00088 1.35364 D36 -2.78482 -0.00148 0.00000 -0.02475 -0.02502 -2.80983 D37 -0.80365 -0.00201 0.00000 0.01348 0.01390 -0.78974 D38 -0.05449 0.00008 0.00000 -0.03274 -0.03203 -0.08652 D39 2.94829 -0.00178 0.00000 -0.04341 -0.04466 2.90363 D40 -2.99036 0.00133 0.00000 -0.01711 -0.01495 -3.00531 D41 0.01242 -0.00053 0.00000 -0.02778 -0.02759 -0.01517 D42 -1.92965 0.00118 0.00000 0.05039 0.04951 -1.88014 D43 2.66703 0.00198 0.00000 0.04800 0.04798 2.71501 D44 0.01811 -0.00018 0.00000 0.05382 0.05402 0.07212 D45 1.01046 -0.00044 0.00000 0.03539 0.03309 1.04355 D46 -0.67605 0.00035 0.00000 0.03300 0.03156 -0.64449 D47 2.95821 -0.00180 0.00000 0.03882 0.03760 2.99581 D48 -0.96433 -0.00046 0.00000 -0.08980 -0.08797 -1.05230 D49 0.56563 0.00116 0.00000 -0.03482 -0.03375 0.53188 D50 -3.03767 0.00089 0.00000 -0.05747 -0.05181 -3.08948 D51 2.03692 -0.00222 0.00000 -0.09998 -0.10010 1.93682 D52 -2.71630 -0.00059 0.00000 -0.04500 -0.04589 -2.76218 D53 -0.03641 -0.00087 0.00000 -0.06765 -0.06394 -0.10035 D54 -3.00449 0.00077 0.00000 0.04930 0.04923 -2.95526 D55 1.31192 0.00327 0.00000 0.08568 0.08562 1.39754 D56 -1.37943 0.00140 0.00000 0.10573 0.10586 -1.27357 D57 -1.24292 -0.00097 0.00000 -0.04676 -0.04292 -1.28584 D58 0.76787 -0.00166 0.00000 -0.06595 -0.06757 0.70030 D59 -2.78534 -0.00168 0.00000 -0.08615 -0.08432 -2.86966 D60 -1.15972 -0.00009 0.00000 -0.01239 -0.01389 -1.17361 D61 0.97349 0.00012 0.00000 -0.00496 -0.00530 0.96820 D62 3.05004 -0.00020 0.00000 -0.00951 -0.01031 3.03973 D63 -0.93749 -0.00028 0.00000 -0.07653 -0.07653 -1.01403 D64 1.18267 -0.00033 0.00000 -0.07794 -0.07794 1.10473 D65 -3.01758 -0.00094 0.00000 -0.07751 -0.07751 -3.09509 D66 -0.22396 0.00123 0.00000 0.04984 0.04624 -0.17771 D67 1.94479 -0.00027 0.00000 0.05369 0.05217 1.99696 D68 -2.25268 0.00050 0.00000 0.05168 0.04958 -2.20310 Item Value Threshold Converged? Maximum Force 0.011329 0.000450 NO RMS Force 0.001523 0.000300 NO Maximum Displacement 0.367891 0.001800 NO RMS Displacement 0.110512 0.001200 NO Predicted change in Energy=-4.081194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424840 2.022806 -1.550914 2 1 0 2.363971 1.660477 -1.175372 3 1 0 1.056569 1.532222 -2.428606 4 6 0 1.045691 3.320992 -1.267647 5 1 0 1.686529 3.919244 -0.646303 6 1 0 0.425941 3.888028 -1.931825 7 6 0 -1.371670 2.339431 -0.322414 8 1 0 -2.297200 2.665415 -0.760970 9 6 0 -0.940314 1.043134 -0.518460 10 1 0 -1.575419 0.356142 -1.039722 11 6 0 -0.540921 3.305837 0.196938 12 1 0 0.170316 3.064839 0.964989 13 6 0 0.349356 0.682692 -0.213552 14 1 0 0.894142 1.160815 0.571794 15 8 0 0.887291 -0.575661 -0.431181 16 8 0 -0.991462 4.637499 0.201128 17 6 0 0.580051 -1.309999 -1.636853 18 1 0 -0.456804 -1.610796 -1.683501 19 1 0 0.822267 -0.731148 -2.521495 20 1 0 1.200344 -2.191098 -1.599137 21 6 0 -1.901914 4.961937 1.278663 22 1 0 -2.773597 4.318132 1.244708 23 1 0 -1.419758 4.858310 2.243757 24 1 0 -2.198212 5.988546 1.129805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074375 0.000000 3 H 1.070812 1.815584 0.000000 4 C 1.381767 2.122189 2.132520 0.000000 5 H 2.117375 2.416789 3.044885 1.074545 0.000000 6 H 2.149871 3.047977 2.488836 1.070865 1.800728 7 C 3.070820 3.891469 3.314208 2.774989 3.457354 8 H 3.858826 4.786245 3.913170 3.444042 4.177958 9 C 2.760376 3.425047 2.806316 3.113541 3.897263 10 H 3.469963 4.151925 3.199925 3.963900 4.846729 11 C 2.926666 3.609549 3.548403 2.159300 2.459442 12 H 2.998239 3.371276 3.827642 2.411754 2.371745 13 C 2.177409 2.437177 2.475543 2.925171 3.528537 14 H 2.351715 2.337231 3.027660 2.841280 3.117782 15 O 2.880068 2.781136 2.908871 3.988568 4.570474 16 O 3.967970 4.692158 4.555511 2.835575 2.899253 17 C 3.439280 3.495578 2.988673 4.668963 5.436034 18 H 4.094048 4.349276 3.567078 5.172327 6.020880 19 H 2.981507 3.147820 2.277361 4.247575 5.088166 20 H 4.220156 4.045768 3.817303 5.524214 6.203269 21 C 5.264247 5.926188 5.853154 4.226674 4.203526 22 H 5.541742 6.270129 5.993722 4.679015 4.860840 23 H 5.525518 6.019400 6.247082 4.557603 4.345493 24 H 6.003320 6.697726 6.566179 4.835962 4.746344 6 7 8 9 10 6 H 0.000000 7 C 2.867012 0.000000 8 H 3.206428 1.074803 0.000000 9 C 3.457988 1.380178 2.128790 0.000000 10 H 4.156382 2.118840 2.435449 1.070995 0.000000 11 C 2.409439 1.376159 2.100534 2.406478 3.361580 12 H 3.022336 2.135731 3.037616 2.742519 3.795194 13 C 3.637651 2.391352 3.351881 1.373366 2.119894 14 H 3.731623 2.706039 3.771570 2.137225 3.056667 15 O 4.731733 3.689512 4.555690 2.443001 2.702502 16 O 2.668375 2.387419 2.553371 3.666045 4.495635 17 C 5.208670 4.342270 4.984943 3.016546 2.789022 18 H 5.574762 4.277129 4.745956 2.938443 2.352572 19 H 4.673497 4.367811 4.936310 3.204203 3.021051 20 H 6.137276 5.363859 6.043265 4.026231 3.808706 21 C 4.108458 3.118036 3.096833 4.417165 5.166707 22 H 4.529061 2.887305 2.642191 4.146722 4.727750 23 H 4.667283 3.596150 3.821921 4.734478 5.574494 24 H 4.546639 4.013496 3.824661 5.362479 6.067841 11 12 13 14 15 11 C 0.000000 12 H 1.074170 0.000000 13 C 2.800355 2.663764 0.000000 14 H 2.607881 2.074568 1.068720 0.000000 15 O 4.183342 3.964415 1.385709 2.005332 0.000000 16 O 1.405819 2.099160 4.196457 3.972433 5.577326 17 C 5.091691 5.106532 2.459639 3.328919 1.444747 18 H 5.264638 5.410115 2.840903 3.820110 2.108649 19 H 5.054247 5.195202 2.747578 3.626724 2.097097 20 H 6.039387 5.938062 3.301923 4.005250 2.017860 21 C 2.401062 2.826926 5.060322 4.771385 6.431814 22 H 2.665972 3.211793 5.009569 4.886079 6.337185 23 H 2.715142 2.716638 5.157899 4.671302 6.481189 24 H 3.288431 3.766318 6.037118 5.760296 7.419287 16 17 18 19 20 16 O 0.000000 17 C 6.420324 0.000000 18 H 6.548197 1.080613 0.000000 19 H 6.286864 1.084587 1.764097 0.000000 20 H 7.394235 1.078203 1.757842 1.767806 0.000000 21 C 1.447503 7.348304 7.352794 7.367061 8.310936 22 H 2.089751 7.157249 7.006720 7.253258 8.139394 23 H 2.098696 7.556878 7.628891 7.679606 8.445527 24 H 2.035685 8.285041 8.288377 8.222504 9.268435 21 22 23 24 21 C 0.000000 22 H 1.084191 0.000000 23 H 1.083798 1.767137 0.000000 24 H 1.078831 1.770467 1.767572 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920082 1.685271 0.144307 2 1 0 -1.453361 2.094497 -0.693803 3 1 0 -1.496935 1.541276 1.034893 4 6 0 0.447487 1.866933 0.221990 5 1 0 0.943646 2.381466 -0.580337 6 1 0 0.959205 1.923081 1.161003 7 6 0 0.725908 -0.872259 0.568209 8 1 0 1.202692 -1.261043 1.449529 9 6 0 -0.631196 -1.048974 0.389516 10 1 0 -1.176535 -1.641998 1.095178 11 6 0 1.448468 0.003057 -0.209956 12 1 0 1.224719 0.124693 -1.253499 13 6 0 -1.308135 -0.335135 -0.568775 14 1 0 -0.833144 -0.020014 -1.472791 15 8 0 -2.675963 -0.401995 -0.780355 16 8 0 2.783783 0.261835 0.145423 17 6 0 -3.591610 -0.472328 0.334964 18 1 0 -3.506876 -1.401546 0.880030 19 1 0 -3.441385 0.355850 1.018982 20 1 0 -4.575870 -0.408757 -0.100598 21 6 0 3.726097 -0.754286 -0.272676 22 1 0 3.453889 -1.717563 0.143822 23 1 0 3.765577 -0.831479 -1.353000 24 1 0 4.690198 -0.450854 0.104569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8612301 0.6548238 0.5781143 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 543.1795214287 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.098867584 A.U. after 13 cycles Convg = 0.9255D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001418222 -0.001174354 0.003337766 2 1 -0.000576539 -0.001668327 -0.001146980 3 1 0.002018891 0.002021008 -0.001447010 4 6 -0.003618184 0.002263329 0.005459838 5 1 -0.000451446 0.000987551 -0.000218795 6 1 -0.000471586 -0.001280266 -0.000667886 7 6 0.000529731 0.001893030 0.000992999 8 1 0.000910925 -0.000940562 0.000137506 9 6 -0.004546033 -0.002219450 0.003057870 10 1 0.000830813 -0.000195963 -0.002214963 11 6 -0.000199495 -0.000972272 -0.007564896 12 1 -0.000391592 0.002294065 -0.000125518 13 6 0.008161583 -0.000278478 -0.004845991 14 1 -0.002483215 -0.002191072 0.001668623 15 8 0.000061300 -0.001521892 -0.003168127 16 8 0.002222967 -0.001008714 0.001027144 17 6 0.000922416 0.002063491 0.001631204 18 1 -0.001186093 0.000566667 0.001536597 19 1 -0.000823070 -0.000646245 0.002127179 20 1 0.000156500 0.000163478 -0.000290422 21 6 -0.000645400 0.001051227 -0.000492690 22 1 0.000715400 0.001079340 0.001033955 23 1 0.000042813 -0.000335804 0.000118939 24 1 0.000237538 0.000050213 0.000053657 ------------------------------------------------------------------- Cartesian Forces: Max 0.008161583 RMS 0.002164072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005679853 RMS 0.001324865 Search for a saddle point. Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07149 -0.00172 0.00113 0.00175 0.00582 Eigenvalues --- 0.00714 0.00942 0.01040 0.01414 0.01730 Eigenvalues --- 0.01986 0.02367 0.02520 0.02858 0.03123 Eigenvalues --- 0.03616 0.03906 0.04048 0.04194 0.04552 Eigenvalues --- 0.05159 0.05885 0.06170 0.06775 0.07054 Eigenvalues --- 0.07586 0.08110 0.09532 0.09776 0.10479 Eigenvalues --- 0.10553 0.10870 0.11916 0.12504 0.14006 Eigenvalues --- 0.15024 0.15225 0.16163 0.16581 0.19580 Eigenvalues --- 0.19995 0.22229 0.24734 0.31652 0.33575 Eigenvalues --- 0.35783 0.37414 0.38301 0.38968 0.39510 Eigenvalues --- 0.39841 0.40001 0.40102 0.40239 0.40283 Eigenvalues --- 0.40482 0.40512 0.40699 0.40786 0.41177 Eigenvalues --- 0.42474 0.43578 0.48156 0.51042 0.52100 Eigenvalues --- 1.18700 Eigenvectors required to have negative eigenvalues: R8 R4 D43 D52 D49 1 -0.64690 -0.54892 -0.15635 0.15496 0.12920 D2 R3 D46 D59 D10 1 -0.12711 0.12425 -0.12125 -0.11839 0.10211 RFO step: Lambda0=3.903581795D-04 Lambda=-2.45998208D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.06507278 RMS(Int)= 0.01042684 Iteration 2 RMS(Cart)= 0.01210645 RMS(Int)= 0.00194165 Iteration 3 RMS(Cart)= 0.00014335 RMS(Int)= 0.00193659 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00193659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03027 -0.00034 0.00000 0.00005 0.00005 2.03032 R2 2.02354 -0.00043 0.00000 0.00065 0.00065 2.02419 R3 2.61116 0.00193 0.00000 -0.00565 -0.00614 2.60503 R4 4.11471 -0.00122 0.00000 0.12163 0.11922 4.23392 R5 5.63423 -0.00006 0.00000 0.11411 0.11339 5.74762 R6 2.03059 0.00015 0.00000 -0.00110 -0.00110 2.02949 R7 2.02364 0.00001 0.00000 0.00016 0.00016 2.02380 R8 4.08049 -0.00568 0.00000 -0.06419 -0.06341 4.01707 R9 2.03108 -0.00113 0.00000 0.00134 0.00134 2.03243 R10 2.60816 0.00308 0.00000 0.01123 0.01176 2.61991 R11 2.60056 0.00066 0.00000 -0.00021 0.00120 2.60177 R12 2.02389 0.00071 0.00000 0.00007 0.00007 2.02396 R13 2.59529 0.00320 0.00000 0.00321 0.00233 2.59761 R14 2.02989 -0.00086 0.00000 -0.00211 -0.00211 2.02777 R15 2.65661 -0.00003 0.00000 -0.00354 -0.00354 2.65308 R16 2.01959 -0.00102 0.00000 -0.00153 -0.00153 2.01806 R17 2.61861 -0.00107 0.00000 -0.01673 -0.01728 2.60134 R18 2.73018 -0.00445 0.00000 -0.01204 -0.00979 2.72039 R19 2.73538 0.00072 0.00000 0.00200 0.00200 2.73738 R20 2.04206 0.00091 0.00000 -0.00069 -0.00069 2.04138 R21 2.04957 -0.00129 0.00000 -0.00259 -0.00015 2.04942 R22 2.03751 -0.00005 0.00000 0.00037 0.00037 2.03788 R23 2.04882 -0.00125 0.00000 0.00013 0.00013 2.04895 R24 2.04808 0.00016 0.00000 0.00015 0.00015 2.04823 R25 2.03869 -0.00002 0.00000 -0.00011 -0.00011 2.03859 A1 2.01820 -0.00031 0.00000 -0.00361 -0.00280 2.01540 A2 2.07721 0.00165 0.00000 0.02002 0.01941 2.09662 A3 1.58030 -0.00120 0.00000 0.01423 0.01619 1.59648 A4 1.54974 -0.00055 0.00000 0.12756 0.12416 1.67390 A5 2.09913 -0.00175 0.00000 -0.01896 -0.01826 2.08086 A6 1.62241 0.00059 0.00000 -0.01885 -0.02372 1.59869 A7 0.70824 0.00144 0.00000 -0.05890 -0.04855 0.65969 A8 1.89314 0.00146 0.00000 0.01039 0.01064 1.90378 A9 2.64474 -0.00112 0.00000 -0.15089 -0.14696 2.49778 A10 1.08335 -0.00167 0.00000 -0.05975 -0.05958 1.02377 A11 2.06914 0.00079 0.00000 0.02240 0.02179 2.09093 A12 2.12838 -0.00105 0.00000 -0.02032 -0.01932 2.10906 A13 1.91142 0.00084 0.00000 -0.00229 -0.00580 1.90562 A14 1.99213 0.00018 0.00000 0.00537 0.00520 1.99734 A15 1.62073 -0.00038 0.00000 -0.02500 -0.02237 1.59837 A16 1.56995 -0.00034 0.00000 0.01052 0.01113 1.58108 A17 2.08982 -0.00149 0.00000 -0.00201 -0.00287 2.08695 A18 2.04973 -0.00015 0.00000 -0.00632 -0.00737 2.04236 A19 2.12293 0.00141 0.00000 0.00390 0.00538 2.12832 A20 2.07861 0.00029 0.00000 -0.00587 -0.00600 2.07261 A21 2.10419 0.00022 0.00000 -0.00102 -0.00194 2.10225 A22 2.09044 -0.00077 0.00000 0.00212 0.00248 2.09292 A23 1.76453 0.00017 0.00000 0.01369 0.01234 1.77686 A24 1.57083 -0.00035 0.00000 -0.00582 -0.00576 1.56507 A25 1.80376 -0.00219 0.00000 -0.02084 -0.01989 1.78387 A26 2.10830 0.00017 0.00000 0.00248 0.00334 2.11164 A27 2.06333 0.00304 0.00000 0.00953 0.00906 2.07239 A28 2.00710 -0.00225 0.00000 -0.00670 -0.00699 2.00011 A29 1.73750 -0.00131 0.00000 -0.00421 -0.00505 1.73245 A30 1.49494 0.00108 0.00000 0.00464 0.00612 1.50106 A31 1.84491 0.00188 0.00000 -0.01469 -0.01679 1.82812 A32 2.12283 -0.00035 0.00000 -0.01151 -0.01230 2.11053 A33 2.17488 -0.00020 0.00000 0.01730 0.01791 2.19278 A34 1.90052 -0.00008 0.00000 -0.00076 0.00010 1.90062 A35 2.10607 -0.00117 0.00000 -0.00502 -0.00857 2.09750 A36 1.99996 0.00495 0.00000 -0.00609 -0.00609 1.99387 A37 1.96228 -0.00130 0.00000 0.00498 0.00750 1.96977 A38 1.94111 0.00027 0.00000 -0.00918 -0.01303 1.92808 A39 1.83778 -0.00026 0.00000 -0.00118 -0.00174 1.83604 A40 1.90459 0.00104 0.00000 0.00292 0.00421 1.90881 A41 1.90291 0.00053 0.00000 -0.00259 -0.00264 1.90028 A42 1.91367 -0.00033 0.00000 0.00508 0.00571 1.91938 A43 1.84688 0.00025 0.00000 0.02124 0.01311 1.85998 A44 1.92761 0.00173 0.00000 -0.00136 -0.00137 1.92624 A45 1.94081 -0.00054 0.00000 -0.00179 -0.00179 1.93902 A46 1.85805 -0.00028 0.00000 0.00243 0.00243 1.86048 A47 1.90582 -0.00071 0.00000 -0.00307 -0.00307 1.90274 A48 1.91764 -0.00016 0.00000 0.00418 0.00417 1.92181 A49 1.91350 -0.00002 0.00000 -0.00014 -0.00014 1.91336 D1 -0.04052 -0.00021 0.00000 0.03928 0.03866 -0.00185 D2 2.62336 -0.00032 0.00000 0.05897 0.05908 2.68244 D3 -1.86726 -0.00068 0.00000 0.06056 0.05955 -1.80771 D4 -2.72325 0.00087 0.00000 0.04630 0.04337 -2.67987 D5 -0.05937 0.00076 0.00000 0.06599 0.06380 0.00442 D6 1.73320 0.00040 0.00000 0.06759 0.06426 1.79746 D7 1.72827 -0.00001 0.00000 0.07240 0.07493 1.80321 D8 -1.89104 -0.00012 0.00000 0.09209 0.09536 -1.79568 D9 -0.09847 -0.00048 0.00000 0.09368 0.09582 -0.00265 D10 2.86563 -0.00032 0.00000 0.03652 0.03480 2.90043 D11 -0.75368 -0.00044 0.00000 0.05620 0.05522 -0.69846 D12 1.03889 -0.00080 0.00000 0.05780 0.05569 1.09457 D13 3.10375 0.00042 0.00000 -0.05841 -0.05874 3.04501 D14 0.98548 0.00063 0.00000 -0.04738 -0.04712 0.93836 D15 -0.90677 0.00039 0.00000 -0.04765 -0.04859 -0.95536 D16 -1.16003 0.00006 0.00000 -0.06181 -0.06161 -1.22164 D17 3.00488 0.00027 0.00000 -0.05079 -0.04998 2.95490 D18 1.11264 0.00003 0.00000 -0.05106 -0.05146 1.06118 D19 0.99245 -0.00118 0.00000 -0.08775 -0.08885 0.90359 D20 -1.12583 -0.00097 0.00000 -0.07673 -0.07723 -1.20306 D21 -3.01807 -0.00121 0.00000 -0.07700 -0.07870 -3.09678 D22 -1.63751 0.00039 0.00000 0.07697 0.07522 -1.56228 D23 2.52740 0.00060 0.00000 0.08799 0.08685 2.61425 D24 0.63516 0.00037 0.00000 0.08772 0.08538 0.72053 D25 1.29262 -0.00054 0.00000 -0.21575 -0.21807 1.07455 D26 -2.65855 -0.00188 0.00000 -0.36370 -0.37020 -3.02875 D27 -1.64348 -0.00063 0.00000 -0.21622 -0.21596 -1.85944 D28 -0.30009 0.00047 0.00000 -0.16612 -0.16336 -0.46345 D29 -0.81286 0.00124 0.00000 -0.08145 -0.08280 -0.89566 D30 1.30685 0.00136 0.00000 -0.07861 -0.07924 1.22762 D31 -2.95624 -0.00132 0.00000 -0.08946 -0.08996 -3.04620 D32 -2.93690 0.00031 0.00000 -0.09419 -0.09526 -3.03216 D33 -0.81719 0.00043 0.00000 -0.09135 -0.09169 -0.90888 D34 1.20291 -0.00224 0.00000 -0.10220 -0.10242 1.10049 D35 1.35364 0.00015 0.00000 -0.09960 -0.10045 1.25318 D36 -2.80983 0.00027 0.00000 -0.09676 -0.09689 -2.90672 D37 -0.78974 -0.00240 0.00000 -0.10761 -0.10762 -0.89736 D38 -0.08652 0.00104 0.00000 0.03419 0.03482 -0.05170 D39 2.90363 -0.00096 0.00000 -0.00174 -0.00159 2.90204 D40 -3.00531 0.00226 0.00000 0.05851 0.06022 -2.94509 D41 -0.01517 0.00025 0.00000 0.02258 0.02382 0.00865 D42 -1.88014 0.00039 0.00000 0.04857 0.04857 -1.83157 D43 2.71501 0.00065 0.00000 0.04633 0.04682 2.76182 D44 0.07212 -0.00087 0.00000 0.03636 0.03646 0.10859 D45 1.04355 -0.00097 0.00000 0.02528 0.02428 1.06783 D46 -0.64449 -0.00070 0.00000 0.02304 0.02253 -0.62196 D47 2.99581 -0.00223 0.00000 0.01307 0.01218 3.00799 D48 -1.05230 0.00204 0.00000 0.03116 0.03111 -1.02119 D49 0.53188 0.00245 0.00000 0.03203 0.03313 0.56500 D50 -3.08948 0.00076 0.00000 0.04501 0.04835 -3.04112 D51 1.93682 0.00011 0.00000 -0.00571 -0.00645 1.93037 D52 -2.76218 0.00053 0.00000 -0.00483 -0.00444 -2.76662 D53 -0.10035 -0.00116 0.00000 0.00814 0.01079 -0.08956 D54 -2.95526 0.00228 0.00000 0.01880 0.01809 -2.93718 D55 1.39754 0.00214 0.00000 0.01153 0.01219 1.40973 D56 -1.27357 0.00013 0.00000 -0.00012 -0.00007 -1.27364 D57 -1.28584 -0.00067 0.00000 -0.09008 -0.08594 -1.37178 D58 0.70030 -0.00091 0.00000 -0.09814 -0.09690 0.60340 D59 -2.86966 -0.00248 0.00000 -0.08986 -0.08684 -2.95650 D60 -1.17361 -0.00053 0.00000 -0.10581 -0.10588 -1.27949 D61 0.96820 0.00009 0.00000 -0.10518 -0.10466 0.86354 D62 3.03973 -0.00031 0.00000 -0.10462 -0.10564 2.93409 D63 -1.01403 0.00002 0.00000 0.01031 0.01031 -1.00372 D64 1.10473 -0.00006 0.00000 0.00429 0.00430 1.10903 D65 -3.09509 -0.00056 0.00000 0.00461 0.00461 -3.09048 D66 -0.17771 -0.00106 0.00000 0.15963 0.15613 -0.02158 D67 1.99696 -0.00179 0.00000 0.16173 0.15967 2.15663 D68 -2.20310 -0.00071 0.00000 0.16338 0.16246 -2.04063 Item Value Threshold Converged? Maximum Force 0.005680 0.000450 NO RMS Force 0.001325 0.000300 NO Maximum Displacement 0.353904 0.001800 NO RMS Displacement 0.068626 0.001200 NO Predicted change in Energy=-1.789818D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.475497 2.063198 -1.493753 2 1 0 2.407087 1.742390 -1.065318 3 1 0 1.173309 1.544124 -2.380667 4 6 0 1.018853 3.345495 -1.275785 5 1 0 1.596330 4.022788 -0.674797 6 1 0 0.366108 3.822631 -1.978067 7 6 0 -1.372595 2.331105 -0.346254 8 1 0 -2.281724 2.669372 -0.810786 9 6 0 -0.953406 1.023130 -0.534883 10 1 0 -1.573264 0.360462 -1.103882 11 6 0 -0.537866 3.296154 0.170926 12 1 0 0.182500 3.055093 0.928818 13 6 0 0.324109 0.645317 -0.196164 14 1 0 0.831963 1.101870 0.624860 15 8 0 0.886909 -0.587298 -0.438764 16 8 0 -0.974447 4.630443 0.182887 17 6 0 0.545136 -1.316684 -1.631887 18 1 0 -0.449223 -1.737302 -1.596247 19 1 0 0.634990 -0.679444 -2.504817 20 1 0 1.262147 -2.120297 -1.687097 21 6 0 -1.863932 4.955352 1.279052 22 1 0 -2.734819 4.309679 1.262385 23 1 0 -1.362277 4.847222 2.233743 24 1 0 -2.161348 5.982997 1.140329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074399 0.000000 3 H 1.071154 1.814294 0.000000 4 C 1.378521 2.131064 2.118857 0.000000 5 H 2.127272 2.451540 3.038538 1.073961 0.000000 6 H 2.135629 3.053868 2.450562 1.070951 1.803336 7 C 3.082232 3.892253 3.352581 2.758992 3.432819 8 H 3.866600 4.786337 3.958277 3.401055 4.109687 9 C 2.810826 3.477299 2.863786 3.135621 3.939376 10 H 3.513723 4.213597 3.251907 3.957151 4.862414 11 C 2.888766 3.551792 3.536715 2.125743 2.407911 12 H 2.919683 3.263212 3.770600 2.375731 2.346685 13 C 2.240495 2.509540 2.510189 2.989851 3.640734 14 H 2.413878 2.397494 3.057008 2.946393 3.287116 15 O 2.912827 2.851483 2.897580 4.023042 4.670319 16 O 3.924805 4.618835 4.550827 2.784252 2.777365 17 C 3.508312 3.625713 3.023160 4.699694 5.525486 18 H 4.261320 4.533062 3.743753 5.300261 6.181585 19 H 3.041511 3.328328 2.291170 4.225873 5.136549 20 H 4.193391 4.076500 3.730539 5.486643 6.234896 21 C 5.215821 5.836162 5.852764 4.174839 4.081741 22 H 5.510874 6.200674 6.016110 4.632711 4.753297 23 H 5.449585 5.893376 6.215499 4.499083 4.229970 24 H 5.960692 6.611975 6.574263 4.786199 4.610558 6 7 8 9 10 6 H 0.000000 7 C 2.812570 0.000000 8 H 3.115055 1.075514 0.000000 9 C 3.414836 1.386398 2.133229 0.000000 10 H 4.063494 2.120779 2.432876 1.071033 0.000000 11 C 2.390088 1.376795 2.097058 2.416088 3.363848 12 H 3.012111 2.137355 3.040954 2.749833 3.804683 13 C 3.643112 2.396500 3.356326 1.374598 2.122526 14 H 3.794047 2.704469 3.770038 2.130433 3.053416 15 O 4.699804 3.692017 4.559005 2.447340 2.719021 16 O 2.668215 2.392794 2.557764 3.678090 4.499677 17 C 5.154071 4.317049 4.955198 2.987269 2.753039 18 H 5.632354 4.355116 4.836712 3.000113 2.430330 19 H 4.540754 4.213454 4.753055 3.049983 2.814322 20 H 6.017138 5.343661 6.022282 4.014649 3.812330 21 C 4.106697 3.125652 3.125328 4.425131 5.184195 22 H 4.511485 2.891042 2.682152 4.147892 4.748131 23 H 4.666524 3.603794 3.854552 4.738792 5.596005 24 H 4.558466 4.020992 3.847266 5.372685 6.082370 11 12 13 14 15 11 C 0.000000 12 H 1.073051 0.000000 13 C 2.811529 2.663204 0.000000 14 H 2.626284 2.080690 1.067912 0.000000 15 O 4.181256 3.953920 1.376567 1.996898 0.000000 16 O 1.403949 2.092048 4.208462 3.988644 5.574577 17 C 5.069645 5.079483 2.441230 3.320328 1.439568 18 H 5.335395 5.453630 2.869695 3.825657 2.108915 19 H 4.933617 5.093267 2.679836 3.606488 2.083393 20 H 6.002520 5.898586 3.278936 3.989056 2.012269 21 C 2.395690 2.814521 5.053730 4.748172 6.421758 22 H 2.654264 3.193118 4.991187 4.839257 6.323859 23 H 2.709368 2.702016 5.138516 4.629347 6.460273 24 H 3.285507 3.756459 6.037759 5.749002 7.413108 16 17 18 19 20 16 O 0.000000 17 C 6.400848 0.000000 18 H 6.632447 1.080250 0.000000 19 H 6.165139 1.084507 1.766375 0.000000 20 H 7.353345 1.078401 1.756054 1.771454 0.000000 21 C 1.448560 7.322268 7.420267 7.232786 8.284638 22 H 2.089764 7.126771 7.068359 7.102026 8.125255 23 H 2.098431 7.521639 7.671926 7.548977 8.414684 24 H 2.038340 8.264114 8.367989 8.092881 9.240024 21 22 23 24 21 C 0.000000 22 H 1.084258 0.000000 23 H 1.083875 1.765322 0.000000 24 H 1.078775 1.773065 1.767499 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859678 1.729079 0.090527 2 1 0 -1.332079 2.144246 -0.780569 3 1 0 -1.489174 1.626098 0.951050 4 6 0 0.502377 1.851933 0.263826 5 1 0 1.090592 2.362572 -0.475528 6 1 0 0.934302 1.841367 1.243756 7 6 0 0.704464 -0.881633 0.578173 8 1 0 1.173625 -1.256190 1.470543 9 6 0 -0.658592 -1.057836 0.396161 10 1 0 -1.209511 -1.608756 1.131067 11 6 0 1.434575 -0.003591 -0.190949 12 1 0 1.206252 0.143185 -1.229103 13 6 0 -1.327484 -0.357192 -0.579134 14 1 0 -0.844086 -0.092099 -1.493731 15 8 0 -2.689280 -0.363534 -0.780158 16 8 0 2.772810 0.244113 0.153784 17 6 0 -3.585890 -0.464779 0.341534 18 1 0 -3.608360 -1.454965 0.772771 19 1 0 -3.318136 0.254988 1.107300 20 1 0 -4.561955 -0.234711 -0.055094 21 6 0 3.701706 -0.769903 -0.301464 22 1 0 3.421052 -1.741524 0.089433 23 1 0 3.726608 -0.818435 -1.383966 24 1 0 4.673766 -0.486880 0.071032 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8251401 0.6574811 0.5798760 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 543.1575656558 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.099959669 A.U. after 12 cycles Convg = 0.9944D-08 -V/T = 2.0025 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 -0.000350815 0.000627227 -0.000687298 2 1 -0.001274470 -0.001054860 0.000408105 3 1 0.001348446 -0.000430804 0.000124634 4 6 -0.001894370 -0.001181557 0.003038152 5 1 -0.000328352 0.000289329 0.000029914 6 1 0.000864089 0.000233282 -0.000665027 7 6 0.001737823 0.003954146 0.001576464 8 1 0.000782276 -0.001536041 0.000932130 9 6 0.001973058 -0.000330870 0.000076615 10 1 0.000465060 -0.000690554 -0.001466959 11 6 -0.003810105 -0.004477604 -0.004162913 12 1 -0.000592133 0.001415889 0.000753805 13 6 0.001620795 0.003964858 -0.000772335 14 1 -0.000018983 0.000160629 -0.000074293 15 8 -0.001137267 -0.003249931 -0.001471251 16 8 -0.000227668 -0.000170250 0.001338555 17 6 0.003280049 0.000912840 -0.001154302 18 1 -0.001970602 0.001369141 0.002403830 19 1 -0.000933552 -0.002013332 0.000772601 20 1 -0.000059813 0.000127238 -0.001205394 21 6 -0.000379574 0.000792597 -0.000454130 22 1 0.000595905 0.001499770 0.000701548 23 1 0.000183560 -0.000169155 0.000102981 24 1 0.000126644 -0.000041986 -0.000145432 ------------------------------------------------------------------- Cartesian Forces: Max 0.004477604 RMS 0.001575534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006586286 RMS 0.001103876 Search for a saddle point. Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07120 -0.00057 0.00115 0.00174 0.00584 Eigenvalues --- 0.00722 0.00983 0.01072 0.01461 0.01775 Eigenvalues --- 0.01997 0.02379 0.02506 0.02859 0.03158 Eigenvalues --- 0.03641 0.03907 0.04048 0.04175 0.04551 Eigenvalues --- 0.05232 0.05893 0.06221 0.06793 0.07092 Eigenvalues --- 0.07581 0.08097 0.09576 0.09773 0.10525 Eigenvalues --- 0.10574 0.10871 0.11908 0.12513 0.13995 Eigenvalues --- 0.14990 0.15170 0.16154 0.16602 0.19509 Eigenvalues --- 0.19946 0.22223 0.24711 0.31651 0.33517 Eigenvalues --- 0.35845 0.37159 0.38308 0.38968 0.39511 Eigenvalues --- 0.39843 0.39999 0.40100 0.40239 0.40282 Eigenvalues --- 0.40483 0.40511 0.40700 0.40785 0.41169 Eigenvalues --- 0.42484 0.43574 0.48147 0.51079 0.52129 Eigenvalues --- 1.18662 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.64666 -0.54952 0.15597 -0.15489 0.13166 D2 R3 D59 D46 A43 1 -0.12558 0.12394 -0.12147 -0.12032 -0.10036 RFO step: Lambda0=2.966813280D-05 Lambda=-1.63544096D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.05077142 RMS(Int)= 0.00672639 Iteration 2 RMS(Cart)= 0.00664984 RMS(Int)= 0.00200273 Iteration 3 RMS(Cart)= 0.00005195 RMS(Int)= 0.00200208 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00200208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03032 -0.00063 0.00000 -0.00189 -0.00189 2.02843 R2 2.02419 -0.00027 0.00000 -0.00158 -0.00158 2.02260 R3 2.60503 0.00048 0.00000 -0.01180 -0.01279 2.59223 R4 4.23392 -0.00330 0.00000 -0.07083 -0.07522 4.15870 R5 5.74762 0.00079 0.00000 0.17461 0.17291 5.92053 R6 2.02949 0.00002 0.00000 -0.00129 -0.00129 2.02820 R7 2.02380 0.00001 0.00000 -0.00020 -0.00020 2.02360 R8 4.01707 -0.00031 0.00000 0.05270 0.05468 4.07175 R9 2.03243 -0.00155 0.00000 -0.00022 -0.00022 2.03220 R10 2.61991 0.00149 0.00000 0.00657 0.00760 2.62751 R11 2.60177 -0.00334 0.00000 -0.00633 -0.00457 2.59720 R12 2.02396 0.00094 0.00000 0.00121 0.00121 2.02516 R13 2.59761 -0.00150 0.00000 -0.00962 -0.01027 2.58735 R14 2.02777 -0.00018 0.00000 -0.00110 -0.00110 2.02667 R15 2.65308 0.00174 0.00000 0.00016 0.00016 2.65324 R16 2.01806 0.00000 0.00000 -0.00123 -0.00123 2.01683 R17 2.60134 0.00180 0.00000 0.00765 0.00761 2.60895 R18 2.72039 -0.00141 0.00000 0.00375 0.00737 2.72776 R19 2.73738 0.00030 0.00000 -0.00061 -0.00061 2.73677 R20 2.04138 0.00136 0.00000 0.00145 0.00145 2.04282 R21 2.04942 -0.00138 0.00000 -0.00125 0.00236 2.05178 R22 2.03788 -0.00007 0.00000 -0.00006 -0.00006 2.03782 R23 2.04895 -0.00138 0.00000 -0.00026 -0.00026 2.04869 R24 2.04823 0.00019 0.00000 0.00014 0.00014 2.04837 R25 2.03859 -0.00006 0.00000 -0.00009 -0.00009 2.03850 A1 2.01540 -0.00036 0.00000 -0.00449 -0.00270 2.01270 A2 2.09662 0.00113 0.00000 0.00186 0.00167 2.09829 A3 1.59648 -0.00103 0.00000 -0.00757 -0.00654 1.58994 A4 1.67390 -0.00014 0.00000 0.11324 0.11002 1.78392 A5 2.08086 -0.00047 0.00000 0.01389 0.01257 2.09343 A6 1.59869 0.00048 0.00000 -0.02771 -0.03277 1.56592 A7 0.65969 0.00010 0.00000 -0.07741 -0.06999 0.58970 A8 1.90378 -0.00019 0.00000 0.00770 0.01034 1.91412 A9 2.49778 -0.00112 0.00000 -0.11602 -0.11276 2.38502 A10 1.02377 -0.00009 0.00000 -0.01679 -0.01604 1.00773 A11 2.09093 0.00027 0.00000 0.01556 0.01534 2.10627 A12 2.10906 -0.00039 0.00000 0.00370 0.00421 2.11326 A13 1.90562 0.00092 0.00000 0.00792 0.00308 1.90870 A14 1.99734 -0.00007 0.00000 -0.00977 -0.01001 1.98732 A15 1.59837 -0.00021 0.00000 -0.04651 -0.04370 1.55467 A16 1.58108 -0.00033 0.00000 0.01312 0.01469 1.59577 A17 2.08695 -0.00123 0.00000 -0.01160 -0.01189 2.07506 A18 2.04236 0.00109 0.00000 0.00159 0.00072 2.04307 A19 2.12832 0.00007 0.00000 0.00714 0.00798 2.13630 A20 2.07261 0.00015 0.00000 -0.00646 -0.00627 2.06633 A21 2.10225 0.00127 0.00000 0.01063 0.00918 2.11143 A22 2.09292 -0.00148 0.00000 -0.00461 -0.00352 2.08940 A23 1.77686 -0.00073 0.00000 -0.01358 -0.01431 1.76255 A24 1.56507 0.00015 0.00000 -0.01716 -0.01684 1.54823 A25 1.78387 -0.00117 0.00000 0.02071 0.02100 1.80487 A26 2.11164 -0.00010 0.00000 0.00309 0.00323 2.11487 A27 2.07239 0.00233 0.00000 0.00032 0.00021 2.07260 A28 2.00011 -0.00153 0.00000 0.00158 0.00159 2.00170 A29 1.73245 -0.00053 0.00000 0.03434 0.03380 1.76625 A30 1.50106 0.00020 0.00000 -0.02129 -0.02089 1.48017 A31 1.82812 0.00068 0.00000 -0.02554 -0.02866 1.79946 A32 2.11053 0.00029 0.00000 0.00696 0.00634 2.11687 A33 2.19278 -0.00081 0.00000 -0.00123 0.00031 2.19310 A34 1.90062 0.00049 0.00000 -0.00265 -0.00236 1.89826 A35 2.09750 -0.00078 0.00000 0.00082 0.00100 2.09850 A36 1.99387 0.00659 0.00000 0.00133 0.00133 1.99520 A37 1.96977 -0.00261 0.00000 -0.01335 -0.01170 1.95808 A38 1.92808 0.00096 0.00000 0.02716 0.02777 1.95586 A39 1.83604 0.00066 0.00000 0.00189 -0.00014 1.83590 A40 1.90881 0.00084 0.00000 -0.01589 -0.01715 1.89165 A41 1.90028 0.00109 0.00000 0.00307 0.00310 1.90337 A42 1.91938 -0.00096 0.00000 -0.00227 -0.00136 1.91802 A43 1.85998 -0.00073 0.00000 -0.08120 -0.08500 1.77498 A44 1.92624 0.00176 0.00000 0.00048 0.00048 1.92672 A45 1.93902 -0.00045 0.00000 0.00006 0.00006 1.93908 A46 1.86048 -0.00059 0.00000 -0.00103 -0.00103 1.85945 A47 1.90274 -0.00031 0.00000 0.00044 0.00044 1.90318 A48 1.92181 -0.00048 0.00000 -0.00060 -0.00060 1.92121 A49 1.91336 0.00006 0.00000 0.00062 0.00062 1.91398 D1 -0.00185 0.00056 0.00000 0.03721 0.03707 0.03521 D2 2.68244 0.00005 0.00000 0.05863 0.05947 2.74192 D3 -1.80771 0.00007 0.00000 0.08251 0.08240 -1.72531 D4 -2.67987 -0.00006 0.00000 0.01115 0.00871 -2.67116 D5 0.00442 -0.00057 0.00000 0.03257 0.03112 0.03555 D6 1.79746 -0.00055 0.00000 0.05645 0.05405 1.85150 D7 1.80321 -0.00031 0.00000 0.03384 0.03671 1.83992 D8 -1.79568 -0.00082 0.00000 0.05526 0.05912 -1.73656 D9 -0.00265 -0.00080 0.00000 0.07914 0.08204 0.07939 D10 2.90043 -0.00038 0.00000 0.04974 0.04676 2.94719 D11 -0.69846 -0.00089 0.00000 0.07115 0.06917 -0.62929 D12 1.09457 -0.00087 0.00000 0.09503 0.09209 1.18666 D13 3.04501 0.00042 0.00000 -0.08493 -0.08554 2.95947 D14 0.93836 0.00010 0.00000 -0.08936 -0.08907 0.84929 D15 -0.95536 -0.00046 0.00000 -0.08085 -0.08181 -1.03717 D16 -1.22164 0.00003 0.00000 -0.09091 -0.08938 -1.31102 D17 2.95490 -0.00029 0.00000 -0.09534 -0.09291 2.86199 D18 1.06118 -0.00085 0.00000 -0.08682 -0.08566 0.97552 D19 0.90359 -0.00032 0.00000 -0.08567 -0.08715 0.81645 D20 -1.20306 -0.00064 0.00000 -0.09010 -0.09067 -1.29373 D21 -3.09678 -0.00120 0.00000 -0.08159 -0.08342 3.10299 D22 -1.56228 0.00089 0.00000 0.05298 0.04977 -1.51251 D23 2.61425 0.00057 0.00000 0.04855 0.04624 2.66049 D24 0.72053 0.00001 0.00000 0.05707 0.05349 0.77403 D25 1.07455 -0.00103 0.00000 -0.18370 -0.18221 0.89234 D26 -3.02875 -0.00156 0.00000 -0.30178 -0.30947 2.94496 D27 -1.85944 -0.00037 0.00000 -0.19227 -0.18720 -2.04665 D28 -0.46345 0.00010 0.00000 -0.10333 -0.10131 -0.56476 D29 -0.89566 0.00092 0.00000 -0.04457 -0.04518 -0.94084 D30 1.22762 0.00076 0.00000 -0.04720 -0.04725 1.18037 D31 -3.04620 -0.00088 0.00000 -0.04766 -0.04782 -3.09402 D32 -3.03216 0.00049 0.00000 -0.04354 -0.04426 -3.07642 D33 -0.90888 0.00033 0.00000 -0.04617 -0.04633 -0.95521 D34 1.10049 -0.00132 0.00000 -0.04663 -0.04690 1.05359 D35 1.25318 0.00057 0.00000 -0.03312 -0.03349 1.21969 D36 -2.90672 0.00042 0.00000 -0.03575 -0.03556 -2.94228 D37 -0.89736 -0.00123 0.00000 -0.03621 -0.03613 -0.93349 D38 -0.05170 0.00006 0.00000 0.01017 0.01167 -0.04003 D39 2.90204 -0.00046 0.00000 0.00698 0.00757 2.90961 D40 -2.94509 0.00028 0.00000 0.02371 0.02641 -2.91868 D41 0.00865 -0.00024 0.00000 0.02052 0.02231 0.03096 D42 -1.83157 -0.00035 0.00000 -0.02827 -0.02753 -1.85910 D43 2.76182 -0.00004 0.00000 0.00000 0.00076 2.76258 D44 0.10859 -0.00125 0.00000 -0.01192 -0.01141 0.09718 D45 1.06783 -0.00087 0.00000 -0.04329 -0.04375 1.02408 D46 -0.62196 -0.00056 0.00000 -0.01502 -0.01546 -0.63742 D47 3.00799 -0.00178 0.00000 -0.02694 -0.02762 2.98036 D48 -1.02119 -0.00019 0.00000 0.00384 0.00488 -1.01631 D49 0.56500 -0.00023 0.00000 0.00061 0.00185 0.56685 D50 -3.04112 -0.00020 0.00000 0.00864 0.01348 -3.02764 D51 1.93037 -0.00054 0.00000 0.00044 0.00045 1.93082 D52 -2.76662 -0.00057 0.00000 -0.00279 -0.00258 -2.76920 D53 -0.08956 -0.00055 0.00000 0.00524 0.00906 -0.08050 D54 -2.93718 0.00140 0.00000 -0.02237 -0.02277 -2.95995 D55 1.40973 0.00205 0.00000 -0.01978 -0.01945 1.39028 D56 -1.27364 0.00061 0.00000 -0.03140 -0.03133 -1.30497 D57 -1.37178 -0.00001 0.00000 -0.09435 -0.09255 -1.46433 D58 0.60340 -0.00062 0.00000 -0.07096 -0.07187 0.53153 D59 -2.95650 -0.00060 0.00000 -0.06159 -0.05955 -3.01605 D60 -1.27949 -0.00010 0.00000 -0.02173 -0.02421 -1.30370 D61 0.86354 -0.00017 0.00000 -0.03178 -0.03451 0.82903 D62 2.93409 -0.00043 0.00000 -0.01944 -0.02161 2.91248 D63 -1.00372 -0.00041 0.00000 -0.00281 -0.00281 -1.00653 D64 1.10903 0.00008 0.00000 -0.00189 -0.00189 1.10714 D65 -3.09048 -0.00046 0.00000 -0.00173 -0.00173 -3.09221 D66 -0.02158 -0.00079 0.00000 0.07719 0.07315 0.05157 D67 2.15663 -0.00286 0.00000 0.06781 0.06510 2.22173 D68 -2.04063 -0.00159 0.00000 0.06039 0.05764 -1.98299 Item Value Threshold Converged? Maximum Force 0.006586 0.000450 NO RMS Force 0.001104 0.000300 NO Maximum Displacement 0.295311 0.001800 NO RMS Displacement 0.054698 0.001200 NO Predicted change in Energy=-1.083808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523960 2.050721 -1.443118 2 1 0 2.429685 1.762156 -0.944545 3 1 0 1.279381 1.479746 -2.314752 4 6 0 1.029920 3.321984 -1.296439 5 1 0 1.557243 4.050209 -0.710311 6 1 0 0.372721 3.747400 -2.027064 7 6 0 -1.361013 2.334564 -0.312185 8 1 0 -2.284237 2.654934 -0.761071 9 6 0 -0.926934 1.031034 -0.525842 10 1 0 -1.548069 0.375155 -1.102463 11 6 0 -0.534665 3.313789 0.184994 12 1 0 0.204625 3.091139 0.929349 13 6 0 0.351204 0.653567 -0.212003 14 1 0 0.872671 1.091917 0.609560 15 8 0 0.922002 -0.570530 -0.498037 16 8 0 -0.987715 4.642719 0.187508 17 6 0 0.508800 -1.309858 -1.666910 18 1 0 -0.462305 -1.767112 -1.538580 19 1 0 0.478718 -0.685606 -2.554757 20 1 0 1.249399 -2.084311 -1.787778 21 6 0 -1.889751 4.963199 1.274254 22 1 0 -2.754415 4.309589 1.252732 23 1 0 -1.395384 4.864256 2.233816 24 1 0 -2.195804 5.987134 1.127477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073398 0.000000 3 H 1.070316 1.811194 0.000000 4 C 1.371751 2.125143 2.119677 0.000000 5 H 2.129805 2.459920 3.042814 1.073279 0.000000 6 H 2.131916 3.056819 2.459075 1.070842 1.796837 7 C 3.111695 3.885475 3.422377 2.767727 3.408542 8 H 3.915689 4.801226 4.061325 3.422749 4.087338 9 C 2.808564 3.460742 2.875650 3.109911 3.914151 10 H 3.515811 4.215594 3.268675 3.920135 4.827294 11 C 2.912735 3.531401 3.592103 2.154679 2.391645 12 H 2.907183 3.198212 3.778343 2.385065 2.331925 13 C 2.200690 2.466915 2.442465 2.959241 3.638683 14 H 2.357322 2.299729 2.977822 2.937815 3.310919 15 O 2.850699 2.813165 2.762572 3.975017 4.669028 16 O 3.960543 4.610618 4.626599 2.831482 2.762961 17 C 3.517687 3.694439 2.965701 4.675764 5.544784 18 H 4.304673 4.601327 3.765368 5.308885 6.213359 19 H 3.133010 3.520027 2.321080 4.236503 5.195492 20 H 4.158445 4.110891 3.602930 5.433011 6.236028 21 C 5.245957 5.816121 5.921047 4.222148 4.080908 22 H 5.538464 6.179994 6.083293 4.668493 4.744597 23 H 5.473426 5.861412 6.268871 4.552297 4.248360 24 H 5.994994 6.598398 6.651496 4.835669 4.605920 6 7 8 9 10 6 H 0.000000 7 C 2.818288 0.000000 8 H 3.139370 1.075396 0.000000 9 C 3.364731 1.390419 2.129473 0.000000 10 H 3.989532 2.121041 2.419894 1.071671 0.000000 11 C 2.429932 1.374380 2.095264 2.422836 3.364536 12 H 3.033037 2.136595 3.040104 2.764424 3.817954 13 C 3.587020 2.401557 3.354474 1.369165 2.116051 14 H 3.775358 2.717191 3.779910 2.128714 3.050370 15 O 4.613476 3.699497 4.555522 2.446292 2.713099 16 O 2.748947 2.390945 2.555789 3.681960 4.493342 17 C 5.071892 4.314312 4.933677 2.973742 2.718194 18 H 5.598726 4.374411 4.845457 3.011833 2.440981 19 H 4.465561 4.187501 4.691528 3.006526 2.709656 20 H 5.902091 5.340233 6.000097 4.004283 3.787408 21 C 4.182780 3.115457 3.102620 4.430495 5.178386 22 H 4.566410 2.879454 2.648462 4.153545 4.741517 23 H 4.746437 3.589240 3.826292 4.746446 5.595186 24 H 4.643798 4.013823 3.831187 5.376470 6.073427 11 12 13 14 15 11 C 0.000000 12 H 1.072468 0.000000 13 C 2.831810 2.695538 0.000000 14 H 2.664125 2.132003 1.067260 0.000000 15 O 4.204325 3.994982 1.380594 1.998233 0.000000 16 O 1.404035 2.092702 4.226777 4.030800 5.594189 17 C 5.088858 5.118775 2.448801 3.329150 1.443470 18 H 5.365771 5.489816 2.877724 3.817161 2.104957 19 H 4.952609 5.145670 2.701507 3.650710 2.107092 20 H 6.017824 5.937981 3.284174 3.997197 2.015479 21 C 2.396518 2.830190 5.079740 4.802042 6.455163 22 H 2.656872 3.216382 5.015656 4.891097 6.355847 23 H 2.709697 2.721325 5.173248 4.691782 6.509240 24 H 3.285488 3.766710 6.060396 5.800597 7.440832 16 17 18 19 20 16 O 0.000000 17 C 6.411832 0.000000 18 H 6.658931 1.081015 0.000000 19 H 6.169398 1.085757 1.757212 0.000000 20 H 7.359305 1.078367 1.758592 1.771604 0.000000 21 C 1.448238 7.331761 7.432814 7.223570 8.300464 22 H 2.089714 7.123977 7.069051 7.064140 8.133707 23 H 2.098250 7.547268 7.686134 7.565953 8.452851 24 H 2.037272 8.268590 8.381004 8.076966 9.247506 21 22 23 24 21 C 0.000000 22 H 1.084118 0.000000 23 H 1.083950 1.765544 0.000000 24 H 1.078729 1.772539 1.767912 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885176 1.725446 0.061324 2 1 0 -1.298564 2.124721 -0.845248 3 1 0 -1.577683 1.613300 0.869676 4 6 0 0.456294 1.847203 0.320809 5 1 0 1.100752 2.368951 -0.360646 6 1 0 0.832141 1.799925 1.322411 7 6 0 0.718794 -0.900542 0.524049 8 1 0 1.181896 -1.318941 1.399809 9 6 0 -0.651358 -1.058637 0.348107 10 1 0 -1.196347 -1.626529 1.075406 11 6 0 1.453869 0.009129 -0.197811 12 1 0 1.233217 0.208481 -1.228228 13 6 0 -1.330125 -0.328817 -0.590643 14 1 0 -0.866513 -0.035246 -1.506024 15 8 0 -2.699996 -0.313086 -0.761659 16 8 0 2.787119 0.246364 0.172969 17 6 0 -3.575814 -0.519807 0.366975 18 1 0 -3.603682 -1.554754 0.677944 19 1 0 -3.290503 0.086808 1.221073 20 1 0 -4.555221 -0.229508 0.021483 21 6 0 3.722565 -0.757540 -0.290186 22 1 0 3.437333 -1.737252 0.076037 23 1 0 3.763417 -0.782839 -1.373070 24 1 0 4.688479 -0.481946 0.103154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8419850 0.6545311 0.5770054 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.9413266095 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.100149875 A.U. after 12 cycles Convg = 0.5810D-08 -V/T = 2.0025 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 0.000063319 0.000350525 -0.002243076 2 1 0.000013324 -0.000517334 -0.000427420 3 1 0.001358740 0.000378112 -0.000891438 4 6 -0.001204090 0.004866136 0.001948339 5 1 0.001119040 -0.000295569 0.000057126 6 1 0.000081215 -0.000559146 -0.000866519 7 6 0.003429450 0.002686770 -0.001373113 8 1 0.000923579 -0.000851816 0.000610967 9 6 -0.001905353 -0.000011506 0.000441935 10 1 0.000341084 -0.000396763 -0.000921301 11 6 -0.006269443 -0.006669694 -0.002385195 12 1 0.000056315 0.001229757 0.000484197 13 6 0.003471486 -0.000539200 0.002282400 14 1 -0.001086770 -0.000210852 0.001332703 15 8 -0.002348182 -0.002134945 -0.004850046 16 8 0.000903817 -0.001011729 0.000815095 17 6 0.000627540 0.000286183 0.000599749 18 1 -0.001126675 0.000449077 0.002726901 19 1 0.001403664 0.000392310 0.002991310 20 1 -0.000255289 0.000186663 -0.000988054 21 6 -0.000389863 0.001090653 -0.000074885 22 1 0.000606465 0.001407427 0.000719596 23 1 0.000074809 -0.000124160 0.000058309 24 1 0.000111818 -0.000000900 -0.000047583 ------------------------------------------------------------------- Cartesian Forces: Max 0.006669694 RMS 0.001831523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006715864 RMS 0.001174801 Search for a saddle point. Step number 12 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07117 -0.00066 0.00139 0.00177 0.00585 Eigenvalues --- 0.00742 0.01014 0.01138 0.01658 0.01813 Eigenvalues --- 0.02016 0.02395 0.02509 0.02862 0.03160 Eigenvalues --- 0.03712 0.03908 0.04085 0.04180 0.04556 Eigenvalues --- 0.05305 0.05905 0.06228 0.06788 0.07109 Eigenvalues --- 0.07591 0.08080 0.09586 0.09786 0.10530 Eigenvalues --- 0.10591 0.10871 0.11914 0.12523 0.13993 Eigenvalues --- 0.14981 0.15138 0.16151 0.16621 0.19423 Eigenvalues --- 0.19922 0.22221 0.24703 0.31654 0.33470 Eigenvalues --- 0.35815 0.37043 0.38305 0.38969 0.39512 Eigenvalues --- 0.39843 0.40000 0.40100 0.40239 0.40283 Eigenvalues --- 0.40488 0.40513 0.40702 0.40789 0.41160 Eigenvalues --- 0.42485 0.43582 0.48128 0.51152 0.52162 Eigenvalues --- 1.18687 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.64673 -0.54724 0.15565 -0.15448 0.13259 D2 R3 D46 D59 D4 1 -0.12867 0.12476 -0.12005 -0.11694 0.10132 RFO step: Lambda0=2.614074827D-05 Lambda=-2.15151320D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.07574802 RMS(Int)= 0.02122545 Iteration 2 RMS(Cart)= 0.02474605 RMS(Int)= 0.00271370 Iteration 3 RMS(Cart)= 0.00064328 RMS(Int)= 0.00264177 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00264177 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00264177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02843 -0.00005 0.00000 -0.00028 -0.00028 2.02815 R2 2.02260 0.00021 0.00000 0.00246 0.00246 2.02506 R3 2.59223 0.00214 0.00000 0.01498 0.01527 2.60750 R4 4.15870 0.00164 0.00000 0.09813 0.09808 4.25679 R5 5.92053 -0.00034 0.00000 0.10973 0.10889 6.02942 R6 2.02820 0.00038 0.00000 0.00088 0.00088 2.02908 R7 2.02360 0.00032 0.00000 0.00207 0.00207 2.02567 R8 4.07175 0.00073 0.00000 -0.09582 -0.09563 3.97612 R9 2.03220 -0.00130 0.00000 -0.00272 -0.00272 2.02948 R10 2.62751 -0.00029 0.00000 -0.00474 -0.00495 2.62257 R11 2.59720 -0.00328 0.00000 -0.01429 -0.01366 2.58354 R12 2.02516 0.00054 0.00000 0.00097 0.00097 2.02614 R13 2.58735 0.00079 0.00000 0.01312 0.01226 2.59961 R14 2.02667 0.00012 0.00000 0.00201 0.00201 2.02868 R15 2.65324 0.00087 0.00000 -0.00545 -0.00545 2.64779 R16 2.01683 0.00041 0.00000 0.00232 0.00232 2.01915 R17 2.60895 0.00022 0.00000 -0.00123 -0.00287 2.60607 R18 2.72776 -0.00401 0.00000 -0.00741 -0.00580 2.72196 R19 2.73677 0.00077 0.00000 -0.00559 -0.00559 2.73118 R20 2.04282 0.00115 0.00000 0.00123 0.00123 2.04406 R21 2.05178 -0.00082 0.00000 0.00056 0.00287 2.05466 R22 2.03782 -0.00020 0.00000 -0.00056 -0.00056 2.03726 R23 2.04869 -0.00135 0.00000 -0.00410 -0.00410 2.04459 R24 2.04837 0.00010 0.00000 0.00143 0.00143 2.04980 R25 2.03850 -0.00003 0.00000 -0.00062 -0.00062 2.03788 A1 2.01270 -0.00016 0.00000 -0.00029 -0.00340 2.00930 A2 2.09829 0.00050 0.00000 0.00243 0.00102 2.09931 A3 1.58994 -0.00062 0.00000 -0.01259 -0.00785 1.58209 A4 1.78392 -0.00026 0.00000 0.09378 0.08872 1.87264 A5 2.09343 -0.00054 0.00000 -0.00405 0.00101 2.09444 A6 1.56592 0.00022 0.00000 -0.00115 -0.00519 1.56073 A7 0.58970 0.00136 0.00000 0.03480 0.04940 0.63910 A8 1.91412 0.00081 0.00000 0.01723 0.01469 1.92881 A9 2.38502 -0.00040 0.00000 -0.11087 -0.10877 2.27625 A10 1.00773 -0.00137 0.00000 -0.08123 -0.08318 0.92455 A11 2.10627 -0.00072 0.00000 -0.00471 -0.00518 2.10109 A12 2.11326 0.00009 0.00000 -0.02295 -0.02214 2.09113 A13 1.90870 -0.00154 0.00000 -0.03625 -0.03530 1.87340 A14 1.98732 0.00053 0.00000 0.01978 0.01904 2.00636 A15 1.55467 0.00186 0.00000 0.03270 0.03340 1.58807 A16 1.59577 0.00018 0.00000 0.03105 0.02888 1.62465 A17 2.07506 -0.00067 0.00000 0.01340 0.01300 2.08807 A18 2.04307 0.00017 0.00000 0.01315 0.01229 2.05536 A19 2.13630 0.00057 0.00000 -0.01941 -0.01865 2.11765 A20 2.06633 0.00037 0.00000 -0.00062 -0.00060 2.06573 A21 2.11143 0.00014 0.00000 -0.00025 -0.00089 2.11054 A22 2.08940 -0.00060 0.00000 -0.00270 -0.00220 2.08720 A23 1.76255 0.00054 0.00000 0.03323 0.03179 1.79434 A24 1.54823 0.00047 0.00000 0.01952 0.01982 1.56805 A25 1.80487 -0.00320 0.00000 -0.07200 -0.07160 1.73327 A26 2.11487 0.00000 0.00000 0.00142 0.00165 2.11652 A27 2.07260 0.00250 0.00000 0.03009 0.03024 2.10284 A28 2.00170 -0.00167 0.00000 -0.02536 -0.02566 1.97603 A29 1.76625 -0.00116 0.00000 -0.02246 -0.02169 1.74456 A30 1.48017 0.00084 0.00000 0.03198 0.03344 1.51362 A31 1.79946 0.00132 0.00000 -0.00296 -0.00574 1.79372 A32 2.11687 0.00021 0.00000 -0.02009 -0.02076 2.09611 A33 2.19310 -0.00120 0.00000 -0.00331 -0.00408 2.18902 A34 1.89826 0.00077 0.00000 0.02345 0.02505 1.92331 A35 2.09850 -0.00019 0.00000 -0.01536 -0.02158 2.07692 A36 1.99520 0.00672 0.00000 0.02972 0.02972 2.02492 A37 1.95808 -0.00214 0.00000 -0.00179 0.00229 1.96036 A38 1.95586 -0.00070 0.00000 -0.05066 -0.05612 1.89974 A39 1.83590 0.00087 0.00000 0.01366 0.01227 1.84816 A40 1.89165 0.00203 0.00000 0.02659 0.02826 1.91991 A41 1.90337 0.00055 0.00000 0.00643 0.00617 1.90954 A42 1.91802 -0.00065 0.00000 0.00637 0.00700 1.92502 A43 1.77498 0.00154 0.00000 0.02616 0.01559 1.79057 A44 1.92672 0.00166 0.00000 0.01197 0.01197 1.93869 A45 1.93908 -0.00036 0.00000 -0.00398 -0.00398 1.93510 A46 1.85945 -0.00045 0.00000 -0.00264 -0.00265 1.85680 A47 1.90318 -0.00038 0.00000 -0.00578 -0.00578 1.89741 A48 1.92121 -0.00044 0.00000 0.00034 0.00034 1.92155 A49 1.91398 -0.00004 0.00000 0.00021 0.00021 1.91419 D1 0.03521 0.00000 0.00000 0.03790 0.03688 0.07209 D2 2.74192 -0.00014 0.00000 0.02132 0.01994 2.76186 D3 -1.72531 -0.00096 0.00000 0.02343 0.02115 -1.70416 D4 -2.67116 0.00058 0.00000 0.04300 0.04128 -2.62988 D5 0.03555 0.00043 0.00000 0.02642 0.02434 0.05989 D6 1.85150 -0.00039 0.00000 0.02853 0.02555 1.87705 D7 1.83992 0.00003 0.00000 0.03501 0.03754 1.87746 D8 -1.73656 -0.00012 0.00000 0.01843 0.02060 -1.71596 D9 0.07939 -0.00094 0.00000 0.02054 0.02181 0.10121 D10 2.94719 -0.00111 0.00000 -0.05207 -0.05271 2.89448 D11 -0.62929 -0.00126 0.00000 -0.06865 -0.06965 -0.69894 D12 1.18666 -0.00208 0.00000 -0.06654 -0.06844 1.11822 D13 2.95947 0.00063 0.00000 -0.02119 -0.02180 2.93767 D14 0.84929 0.00028 0.00000 -0.00606 -0.00594 0.84335 D15 -1.03717 -0.00067 0.00000 -0.03709 -0.03891 -1.07608 D16 -1.31102 0.00047 0.00000 -0.02155 -0.02526 -1.33628 D17 2.86199 0.00012 0.00000 -0.00642 -0.00940 2.85258 D18 0.97552 -0.00083 0.00000 -0.03745 -0.04238 0.93315 D19 0.81645 0.00015 0.00000 -0.02269 -0.02316 0.79329 D20 -1.29373 -0.00020 0.00000 -0.00756 -0.00730 -1.30103 D21 3.10299 -0.00115 0.00000 -0.03859 -0.04027 3.06272 D22 -1.51251 0.00091 0.00000 0.10952 0.11023 -1.40229 D23 2.66049 0.00056 0.00000 0.12465 0.12609 2.78658 D24 0.77403 -0.00039 0.00000 0.09362 0.09312 0.86714 D25 0.89234 -0.00042 0.00000 -0.30200 -0.31067 0.58167 D26 2.94496 -0.00105 0.00000 -0.46879 -0.45984 2.48512 D27 -2.04665 0.00049 0.00000 -0.21906 -0.22550 -2.27214 D28 -0.56476 0.00056 0.00000 -0.20123 -0.20250 -0.76726 D29 -0.94084 0.00023 0.00000 -0.04856 -0.05020 -0.99104 D30 1.18037 0.00039 0.00000 -0.03985 -0.04006 1.14031 D31 -3.09402 -0.00149 0.00000 -0.06733 -0.06758 3.12159 D32 -3.07642 0.00057 0.00000 -0.04936 -0.05032 -3.12674 D33 -0.95521 0.00072 0.00000 -0.04066 -0.04018 -0.99539 D34 1.05359 -0.00115 0.00000 -0.06814 -0.06770 0.98589 D35 1.21969 0.00000 0.00000 -0.06960 -0.07137 1.14832 D36 -2.94228 0.00016 0.00000 -0.06090 -0.06123 -3.00352 D37 -0.93349 -0.00172 0.00000 -0.08838 -0.08875 -1.02224 D38 -0.04003 0.00055 0.00000 0.03844 0.03916 -0.00087 D39 2.90961 -0.00002 0.00000 0.01704 0.01823 2.92784 D40 -2.91868 0.00023 0.00000 0.00428 0.00561 -2.91307 D41 0.03096 -0.00033 0.00000 -0.01712 -0.01532 0.01564 D42 -1.85910 0.00114 0.00000 0.03180 0.03259 -1.82651 D43 2.76258 0.00024 0.00000 -0.01265 -0.01186 2.75072 D44 0.09718 -0.00132 0.00000 -0.02071 -0.02048 0.07670 D45 1.02408 0.00133 0.00000 0.06552 0.06575 1.08984 D46 -0.63742 0.00043 0.00000 0.02107 0.02130 -0.61612 D47 2.98036 -0.00113 0.00000 0.01301 0.01268 2.99304 D48 -1.01631 0.00019 0.00000 0.03962 0.03815 -0.97816 D49 0.56685 0.00052 0.00000 0.05978 0.06047 0.62732 D50 -3.02764 0.00010 0.00000 0.06538 0.06684 -2.96080 D51 1.93082 -0.00028 0.00000 0.01817 0.01713 1.94796 D52 -2.76920 0.00006 0.00000 0.03834 0.03946 -2.72974 D53 -0.08050 -0.00036 0.00000 0.04393 0.04583 -0.03468 D54 -2.95995 0.00191 0.00000 -0.03321 -0.03512 -2.99507 D55 1.39028 0.00226 0.00000 -0.03930 -0.03819 1.35209 D56 -1.30497 0.00044 0.00000 -0.05277 -0.05196 -1.35693 D57 -1.46433 -0.00013 0.00000 -0.07992 -0.07558 -1.53990 D58 0.53153 -0.00123 0.00000 -0.11505 -0.11216 0.41937 D59 -3.01605 -0.00166 0.00000 -0.11878 -0.11561 -3.13166 D60 -1.30370 -0.00049 0.00000 -0.17106 -0.17140 -1.47511 D61 0.82903 0.00008 0.00000 -0.17498 -0.17373 0.65530 D62 2.91248 -0.00055 0.00000 -0.18619 -0.18772 2.72476 D63 -1.00653 -0.00033 0.00000 0.07423 0.07424 -0.93229 D64 1.10714 0.00007 0.00000 0.07235 0.07234 1.17948 D65 -3.09221 -0.00045 0.00000 0.06878 0.06878 -3.02343 D66 0.05157 -0.00066 0.00000 0.18778 0.18192 0.23349 D67 2.22173 -0.00241 0.00000 0.17016 0.16650 2.38823 D68 -1.98299 -0.00090 0.00000 0.19759 0.19595 -1.78704 Item Value Threshold Converged? Maximum Force 0.006716 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.517356 0.001800 NO RMS Displacement 0.085364 0.001200 NO Predicted change in Energy=-1.874394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537031 2.102769 -1.401379 2 1 0 2.434632 1.834470 -0.877742 3 1 0 1.335722 1.528200 -2.283259 4 6 0 1.004451 3.368456 -1.266019 5 1 0 1.517833 4.114901 -0.689663 6 1 0 0.345309 3.752622 -2.019013 7 6 0 -1.355086 2.298499 -0.338995 8 1 0 -2.275905 2.623723 -0.785877 9 6 0 -0.922584 0.993779 -0.530418 10 1 0 -1.527742 0.338828 -1.125736 11 6 0 -0.524205 3.254661 0.175292 12 1 0 0.205075 3.014140 0.925472 13 6 0 0.355589 0.615592 -0.190314 14 1 0 0.827139 1.035434 0.671685 15 8 0 0.948187 -0.585291 -0.519786 16 8 0 -0.915934 4.599766 0.196892 17 6 0 0.464836 -1.311200 -1.666162 18 1 0 -0.389898 -1.930519 -1.429777 19 1 0 0.204945 -0.601176 -2.447503 20 1 0 1.282763 -1.936436 -1.986031 21 6 0 -1.853731 4.970453 1.232246 22 1 0 -2.726426 4.331173 1.213852 23 1 0 -1.393811 4.903398 2.212332 24 1 0 -2.138150 5.991552 1.033736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073251 0.000000 3 H 1.071618 1.810216 0.000000 4 C 1.379829 2.132906 2.128629 0.000000 5 H 2.134382 2.465007 3.043638 1.073744 0.000000 6 H 2.126896 3.057298 2.449244 1.071938 1.809207 7 C 3.087282 3.855844 3.407927 2.751653 3.417008 8 H 3.897271 4.777083 4.060317 3.397926 4.077416 9 C 2.835161 3.478261 2.908265 3.145420 3.965148 10 H 3.546872 4.242506 3.309667 3.950991 4.870772 11 C 2.839268 3.446816 3.533337 2.104071 2.378671 12 H 2.831774 3.100665 3.712457 2.359486 2.354500 13 C 2.252594 2.506121 2.484741 3.025959 3.720931 14 H 2.437364 2.371332 3.038613 3.037948 3.437069 15 O 2.889569 2.862323 2.779724 4.023946 4.737632 16 O 3.847922 4.475264 4.544845 2.710002 2.635203 17 C 3.588160 3.794330 3.033388 4.727630 5.612925 18 H 4.470041 4.738972 3.958401 5.481803 6.382344 19 H 3.190634 3.656231 2.416583 4.218186 5.201448 20 H 4.089210 4.095710 3.477765 5.360760 6.193101 21 C 5.163028 5.716335 5.863488 4.120306 3.974059 22 H 5.475609 6.102853 6.048760 4.582143 4.656595 23 H 5.430679 5.798608 6.249212 4.495179 4.185806 24 H 5.878722 6.468803 6.556809 4.695258 4.456246 6 7 8 9 10 6 H 0.000000 7 C 2.797905 0.000000 8 H 3.108987 1.073957 0.000000 9 C 3.381520 1.387802 2.133882 0.000000 10 H 3.995029 2.118746 2.428167 1.072185 0.000000 11 C 2.412259 1.367151 2.095325 2.401733 3.346917 12 H 3.038917 2.131929 3.039146 2.733695 3.790437 13 C 3.631144 2.404306 3.363339 1.375654 2.120978 14 H 3.854235 2.716415 3.778363 2.123280 3.043263 15 O 4.629107 3.695131 4.556681 2.448134 2.711346 16 O 2.686749 2.403302 2.592317 3.678609 4.503249 17 C 5.077507 4.254811 4.875467 2.920236 2.642919 18 H 5.760713 4.472805 4.971192 3.105499 2.556768 19 H 4.377083 3.909938 4.394950 2.736863 2.373369 20 H 5.765872 5.254107 5.907582 3.945697 3.716970 21 C 4.109693 3.139552 3.123811 4.448365 5.207524 22 H 4.496854 2.902357 2.667822 4.175467 4.780099 23 H 4.717320 3.646405 3.868368 4.798943 5.656495 24 H 4.527654 4.016992 3.830436 5.376050 6.081876 11 12 13 14 15 11 C 0.000000 12 H 1.073531 0.000000 13 C 2.805778 2.649654 0.000000 14 H 2.645279 2.089652 1.068489 0.000000 15 O 4.170887 3.949289 1.379073 2.015193 0.000000 16 O 1.401152 2.074054 4.200041 3.996022 5.556383 17 C 5.021578 5.049021 2.429525 3.332189 1.440400 18 H 5.429584 5.509160 2.928259 3.833302 2.104328 19 H 4.719978 4.944438 2.568681 3.577003 2.066097 20 H 5.906263 5.843497 3.255318 4.012862 2.021734 21 C 2.414277 2.856563 5.086215 4.794336 6.464259 22 H 2.662192 3.226676 5.027529 4.876850 6.378080 23 H 2.761173 2.789577 5.217125 4.718830 6.563164 24 H 3.291248 3.790436 6.051279 5.786806 7.429251 16 17 18 19 20 16 O 0.000000 17 C 6.349568 0.000000 18 H 6.750362 1.081667 0.000000 19 H 5.941296 1.087277 1.776727 0.000000 20 H 7.233350 1.078072 1.762739 1.776954 0.000000 21 C 1.445279 7.296279 7.540065 6.987256 8.240146 22 H 2.093856 7.093308 7.187276 6.806360 8.099122 23 H 2.093456 7.557679 7.808663 7.387179 8.460120 24 H 2.032532 8.209456 8.478472 7.814933 9.147383 21 22 23 24 21 C 0.000000 22 H 1.081949 0.000000 23 H 1.084708 1.760757 0.000000 24 H 1.078399 1.770697 1.768391 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791080 1.751878 0.064053 2 1 0 -1.169059 2.168181 -0.850108 3 1 0 -1.506511 1.672574 0.857926 4 6 0 0.556434 1.817416 0.353605 5 1 0 1.227441 2.342371 -0.299922 6 1 0 0.887935 1.733344 1.369524 7 6 0 0.673175 -0.926245 0.527655 8 1 0 1.133171 -1.365869 1.392824 9 6 0 -0.692957 -1.069123 0.329504 10 1 0 -1.257604 -1.621877 1.054223 11 6 0 1.406296 -0.027283 -0.195880 12 1 0 1.178623 0.177670 -1.224776 13 6 0 -1.352032 -0.320439 -0.617869 14 1 0 -0.870739 -0.080523 -1.541160 15 8 0 -2.721262 -0.234973 -0.758400 16 8 0 2.742799 0.231022 0.136183 17 6 0 -3.558659 -0.509760 0.380903 18 1 0 -3.753450 -1.566812 0.502151 19 1 0 -3.078412 -0.115345 1.273075 20 1 0 -4.486821 0.006713 0.196482 21 6 0 3.703235 -0.766186 -0.278508 22 1 0 3.418556 -1.749723 0.071101 23 1 0 3.790479 -0.792812 -1.359374 24 1 0 4.647626 -0.477828 0.154988 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8362557 0.6613861 0.5826089 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 544.1772426815 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.099130778 A.U. after 14 cycles Convg = 0.6523D-08 -V/T = 2.0025 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 0.000217376 0.000937604 -0.001418872 2 1 0.000509537 -0.000188665 -0.000425426 3 1 0.000459327 -0.000131275 0.000589478 4 6 -0.000210795 -0.008679753 0.001169830 5 1 -0.001477175 -0.000288139 0.000604855 6 1 0.000999650 0.001395141 0.000588264 7 6 -0.003054174 -0.001031777 0.002034140 8 1 0.000644757 -0.000993189 -0.000744808 9 6 0.002124783 -0.002174881 -0.003048944 10 1 0.000236066 0.000068167 -0.000429352 11 6 0.004191154 0.005703082 0.003075799 12 1 -0.000747235 -0.000664391 -0.000218013 13 6 -0.000903244 0.003732279 -0.000412607 14 1 0.003125986 -0.000480131 -0.001792994 15 8 -0.003180511 -0.002205039 0.003228343 16 8 -0.005261831 0.001889827 -0.001800366 17 6 0.003246377 0.006748403 -0.002790104 18 1 -0.001002994 0.002125298 0.001863755 19 1 -0.000121494 -0.006493421 -0.001204294 20 1 -0.000462251 -0.000347440 -0.000724366 21 6 0.001686749 0.000353921 0.002248504 22 1 -0.000716281 0.000316314 -0.000545900 23 1 -0.000208828 0.000224690 -0.000090412 24 1 -0.000094949 0.000183374 0.000243489 ------------------------------------------------------------------- Cartesian Forces: Max 0.008679753 RMS 0.002348347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004591207 RMS 0.001341151 Search for a saddle point. Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07096 -0.00048 0.00134 0.00191 0.00602 Eigenvalues --- 0.00742 0.01051 0.01169 0.01739 0.01852 Eigenvalues --- 0.02064 0.02418 0.02525 0.02905 0.03189 Eigenvalues --- 0.03817 0.03921 0.04138 0.04214 0.04546 Eigenvalues --- 0.05435 0.05936 0.06234 0.06787 0.07077 Eigenvalues --- 0.07568 0.08093 0.09593 0.09777 0.10536 Eigenvalues --- 0.10771 0.10871 0.11833 0.12534 0.13982 Eigenvalues --- 0.14977 0.15170 0.16152 0.16579 0.19165 Eigenvalues --- 0.19858 0.22208 0.24661 0.31676 0.33287 Eigenvalues --- 0.35643 0.36671 0.38302 0.38969 0.39512 Eigenvalues --- 0.39841 0.39996 0.40094 0.40239 0.40282 Eigenvalues --- 0.40491 0.40511 0.40698 0.40786 0.41147 Eigenvalues --- 0.42477 0.43568 0.48157 0.51142 0.52167 Eigenvalues --- 1.18537 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.64474 -0.54854 0.15528 -0.15419 0.13257 D2 R3 D46 D59 D4 1 -0.12692 0.12294 -0.11985 -0.11877 0.10305 RFO step: Lambda0=5.331196699D-07 Lambda=-3.15561780D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.05702440 RMS(Int)= 0.00792951 Iteration 2 RMS(Cart)= 0.00941160 RMS(Int)= 0.00153844 Iteration 3 RMS(Cart)= 0.00008426 RMS(Int)= 0.00153631 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00153631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02815 0.00027 0.00000 0.00122 0.00122 2.02937 R2 2.02506 -0.00050 0.00000 -0.00005 -0.00005 2.02501 R3 2.60750 -0.00163 0.00000 -0.00901 -0.00894 2.59856 R4 4.25679 -0.00346 0.00000 -0.07692 -0.07777 4.17902 R5 6.02942 0.00102 0.00000 0.17477 0.17312 6.20255 R6 2.02908 -0.00058 0.00000 -0.00156 -0.00156 2.02753 R7 2.02567 -0.00053 0.00000 -0.00056 -0.00056 2.02511 R8 3.97612 0.00157 0.00000 0.04896 0.05045 4.02657 R9 2.02948 -0.00054 0.00000 0.00208 0.00208 2.03156 R10 2.62257 0.00249 0.00000 0.00500 0.00496 2.62753 R11 2.58354 0.00358 0.00000 0.01143 0.01207 2.59562 R12 2.02614 0.00006 0.00000 -0.00087 -0.00087 2.02527 R13 2.59961 -0.00057 0.00000 -0.00670 -0.00736 2.59225 R14 2.02868 -0.00051 0.00000 -0.00226 -0.00226 2.02642 R15 2.64779 0.00413 0.00000 0.00974 0.00974 2.65753 R16 2.01915 -0.00026 0.00000 -0.00224 -0.00224 2.01691 R17 2.60607 -0.00135 0.00000 -0.00701 -0.00823 2.59784 R18 2.72196 -0.00048 0.00000 0.00217 0.00432 2.72629 R19 2.73118 0.00117 0.00000 0.00693 0.00693 2.73811 R20 2.04406 -0.00002 0.00000 0.00078 0.00078 2.04483 R21 2.05466 -0.00357 0.00000 -0.00502 -0.00257 2.05209 R22 2.03726 0.00007 0.00000 0.00015 0.00015 2.03741 R23 2.04459 0.00040 0.00000 0.00514 0.00514 2.04972 R24 2.04980 -0.00018 0.00000 -0.00164 -0.00164 2.04816 R25 2.03788 0.00015 0.00000 0.00082 0.00082 2.03870 A1 2.00930 -0.00038 0.00000 -0.00136 -0.00294 2.00636 A2 2.09931 0.00066 0.00000 -0.00932 -0.00988 2.08943 A3 1.58209 0.00068 0.00000 0.00853 0.01055 1.59263 A4 1.87264 0.00047 0.00000 0.07922 0.07732 1.94997 A5 2.09444 0.00001 0.00000 0.00936 0.01197 2.10641 A6 1.56073 0.00073 0.00000 0.00928 0.00675 1.56747 A7 0.63910 0.00001 0.00000 0.02488 0.03164 0.67074 A8 1.92881 -0.00204 0.00000 -0.01370 -0.01457 1.91424 A9 2.27625 -0.00132 0.00000 -0.08215 -0.08147 2.19478 A10 0.92455 0.00070 0.00000 -0.02490 -0.02691 0.89764 A11 2.10109 0.00061 0.00000 0.01285 0.01314 2.11423 A12 2.09113 -0.00041 0.00000 0.01007 0.01015 2.10127 A13 1.87340 0.00459 0.00000 0.04156 0.04093 1.91434 A14 2.00636 -0.00039 0.00000 -0.01843 -0.01891 1.98745 A15 1.58807 -0.00288 0.00000 -0.05507 -0.05450 1.53356 A16 1.62465 -0.00167 0.00000 -0.00332 -0.00410 1.62055 A17 2.08807 -0.00137 0.00000 -0.01574 -0.01584 2.07223 A18 2.05536 0.00103 0.00000 -0.01536 -0.01601 2.03935 A19 2.11765 0.00020 0.00000 0.02521 0.02547 2.14312 A20 2.06573 -0.00023 0.00000 -0.00800 -0.00796 2.05777 A21 2.11054 0.00119 0.00000 0.01168 0.01080 2.12134 A22 2.08720 -0.00088 0.00000 -0.00336 -0.00260 2.08461 A23 1.79434 -0.00356 0.00000 -0.03598 -0.03591 1.75843 A24 1.56805 -0.00027 0.00000 -0.01159 -0.01202 1.55603 A25 1.73327 0.00429 0.00000 0.07816 0.07786 1.81113 A26 2.11652 -0.00037 0.00000 -0.00515 -0.00527 2.11124 A27 2.10284 -0.00027 0.00000 -0.03218 -0.03185 2.07099 A28 1.97603 0.00059 0.00000 0.02709 0.02652 2.00255 A29 1.74456 0.00029 0.00000 0.02085 0.02218 1.76674 A30 1.51362 -0.00035 0.00000 -0.01696 -0.01751 1.49611 A31 1.79372 -0.00032 0.00000 -0.02762 -0.03037 1.76335 A32 2.09611 0.00135 0.00000 0.01932 0.01903 2.11513 A33 2.18902 -0.00051 0.00000 0.00131 0.00101 2.19003 A34 1.92331 -0.00065 0.00000 -0.01196 -0.01102 1.91229 A35 2.07692 -0.00051 0.00000 0.00293 -0.00037 2.07655 A36 2.02492 0.00140 0.00000 -0.03612 -0.03612 1.98880 A37 1.96036 -0.00314 0.00000 -0.01292 -0.01039 1.94997 A38 1.89974 0.00390 0.00000 0.03251 0.03152 1.93126 A39 1.84816 0.00023 0.00000 -0.00166 -0.00385 1.84431 A40 1.91991 -0.00140 0.00000 -0.02592 -0.02741 1.89249 A41 1.90954 0.00115 0.00000 0.00247 0.00250 1.91204 A42 1.92502 -0.00067 0.00000 0.00700 0.00892 1.93394 A43 1.79057 -0.00335 0.00000 -0.10600 -0.10861 1.68196 A44 1.93869 -0.00003 0.00000 -0.01371 -0.01371 1.92498 A45 1.93510 0.00045 0.00000 0.00458 0.00458 1.93968 A46 1.85680 0.00008 0.00000 0.00353 0.00352 1.86032 A47 1.89741 0.00034 0.00000 0.00743 0.00744 1.90485 A48 1.92155 -0.00051 0.00000 -0.00116 -0.00117 1.92038 A49 1.91419 -0.00035 0.00000 -0.00081 -0.00083 1.91337 D1 0.07209 0.00040 0.00000 0.00289 0.00268 0.07477 D2 2.76186 -0.00016 0.00000 0.00956 0.00926 2.77112 D3 -1.70416 0.00065 0.00000 0.03793 0.03739 -1.66677 D4 -2.62988 -0.00024 0.00000 0.00663 0.00564 -2.62424 D5 0.05989 -0.00080 0.00000 0.01330 0.01222 0.07211 D6 1.87705 0.00001 0.00000 0.04168 0.04035 1.91740 D7 1.87746 0.00021 0.00000 -0.00060 0.00102 1.87848 D8 -1.71596 -0.00036 0.00000 0.00606 0.00760 -1.70836 D9 0.10121 0.00045 0.00000 0.03444 0.03573 0.13694 D10 2.89448 -0.00033 0.00000 -0.03681 -0.03766 2.85682 D11 -0.69894 -0.00089 0.00000 -0.03015 -0.03108 -0.73002 D12 1.11822 -0.00008 0.00000 -0.00177 -0.00295 1.11527 D13 2.93767 0.00066 0.00000 -0.05129 -0.05143 2.88624 D14 0.84335 -0.00067 0.00000 -0.06878 -0.06843 0.77493 D15 -1.07608 0.00008 0.00000 -0.05219 -0.05351 -1.12960 D16 -1.33628 0.00028 0.00000 -0.05263 -0.05427 -1.39055 D17 2.85258 -0.00105 0.00000 -0.07011 -0.07126 2.78132 D18 0.93315 -0.00030 0.00000 -0.05352 -0.05635 0.87680 D19 0.79329 0.00014 0.00000 -0.04143 -0.04162 0.75168 D20 -1.30103 -0.00118 0.00000 -0.05891 -0.05861 -1.35964 D21 3.06272 -0.00043 0.00000 -0.04232 -0.04370 3.01902 D22 -1.40229 0.00051 0.00000 0.05059 0.04977 -1.35252 D23 2.78658 -0.00081 0.00000 0.03310 0.03277 2.81935 D24 0.86714 -0.00006 0.00000 0.04970 0.04769 0.91483 D25 0.58167 0.00119 0.00000 -0.18697 -0.18958 0.39209 D26 2.48512 -0.00007 0.00000 -0.29688 -0.29166 2.19346 D27 -2.27214 0.00178 0.00000 -0.14250 -0.14218 -2.41432 D28 -0.76726 0.00033 0.00000 -0.11944 -0.11966 -0.88692 D29 -0.99104 0.00107 0.00000 0.01078 0.00951 -0.98153 D30 1.14031 0.00012 0.00000 -0.00266 -0.00306 1.13725 D31 3.12159 0.00096 0.00000 0.02814 0.02794 -3.13366 D32 -3.12674 0.00051 0.00000 0.00892 0.00846 -3.11828 D33 -0.99539 -0.00044 0.00000 -0.00453 -0.00412 -0.99950 D34 0.98589 0.00040 0.00000 0.02628 0.02688 1.01277 D35 1.14832 0.00117 0.00000 0.03126 0.03031 1.17862 D36 -3.00352 0.00022 0.00000 0.01782 0.01773 -2.98578 D37 -1.02224 0.00106 0.00000 0.04862 0.04873 -0.97351 D38 -0.00087 -0.00105 0.00000 -0.01953 -0.01837 -0.01924 D39 2.92784 -0.00074 0.00000 -0.01828 -0.01747 2.91036 D40 -2.91307 -0.00049 0.00000 0.01268 0.01464 -2.89843 D41 0.01564 -0.00018 0.00000 0.01393 0.01553 0.03117 D42 -1.82651 -0.00197 0.00000 -0.02945 -0.02863 -1.85514 D43 2.75072 0.00076 0.00000 0.00935 0.00998 2.76070 D44 0.07670 0.00075 0.00000 0.02815 0.02862 0.10532 D45 1.08984 -0.00282 0.00000 -0.06125 -0.06117 1.02867 D46 -0.61612 -0.00009 0.00000 -0.02246 -0.02256 -0.63868 D47 2.99304 -0.00010 0.00000 -0.00366 -0.00392 2.98912 D48 -0.97816 -0.00130 0.00000 -0.01003 -0.00964 -0.98780 D49 0.62732 -0.00128 0.00000 -0.01391 -0.01309 0.61423 D50 -2.96080 -0.00087 0.00000 0.00815 0.01126 -2.94954 D51 1.94796 -0.00091 0.00000 -0.00929 -0.00934 1.93862 D52 -2.72974 -0.00089 0.00000 -0.01317 -0.01279 -2.74254 D53 -0.03468 -0.00047 0.00000 0.00889 0.01155 -0.02312 D54 -2.99507 0.00006 0.00000 0.06890 0.06761 -2.92746 D55 1.35209 0.00156 0.00000 0.07180 0.07227 1.42436 D56 -1.35693 0.00177 0.00000 0.09580 0.09660 -1.26033 D57 -1.53990 0.00102 0.00000 -0.06820 -0.06827 -1.60817 D58 0.41937 0.00085 0.00000 -0.06337 -0.06418 0.35519 D59 -3.13166 0.00168 0.00000 -0.03660 -0.03592 3.11561 D60 -1.47511 0.00028 0.00000 -0.07520 -0.07834 -1.55345 D61 0.65530 -0.00084 0.00000 -0.09384 -0.09820 0.55709 D62 2.72476 0.00049 0.00000 -0.06994 -0.07326 2.65150 D63 -0.93229 -0.00096 0.00000 -0.07918 -0.07916 -1.01145 D64 1.17948 -0.00025 0.00000 -0.07592 -0.07594 1.10354 D65 -3.02343 -0.00038 0.00000 -0.07226 -0.07226 -3.09570 D66 0.23349 0.00010 0.00000 0.09258 0.08786 0.32135 D67 2.38823 -0.00214 0.00000 0.08115 0.07743 2.46566 D68 -1.78704 -0.00205 0.00000 0.07196 0.06854 -1.71850 Item Value Threshold Converged? Maximum Force 0.004591 0.000450 NO RMS Force 0.001341 0.000300 NO Maximum Displacement 0.347556 0.001800 NO RMS Displacement 0.060003 0.001200 NO Predicted change in Energy=-1.683380D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.583832 2.063486 -1.378503 2 1 0 2.463291 1.819537 -0.812560 3 1 0 1.430810 1.467245 -2.255649 4 6 0 1.038002 3.321864 -1.281282 5 1 0 1.513208 4.089438 -0.701483 6 1 0 0.397536 3.696289 -2.054607 7 6 0 -1.338681 2.325528 -0.344627 8 1 0 -2.253757 2.638971 -0.813817 9 6 0 -0.899364 1.021098 -0.541477 10 1 0 -1.505461 0.373102 -1.142599 11 6 0 -0.530468 3.314366 0.160948 12 1 0 0.192815 3.099942 0.923040 13 6 0 0.372593 0.633637 -0.204236 14 1 0 0.866062 1.040507 0.650210 15 8 0 0.962221 -0.558469 -0.552187 16 8 0 -1.000144 4.639890 0.151595 17 6 0 0.429798 -1.302169 -1.667886 18 1 0 -0.350705 -1.984742 -1.358363 19 1 0 0.021026 -0.629811 -2.416255 20 1 0 1.260257 -1.861259 -2.068093 21 6 0 -1.886515 4.957620 1.252885 22 1 0 -2.743380 4.292580 1.250050 23 1 0 -1.373947 4.872741 2.204085 24 1 0 -2.208990 5.976402 1.104644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073895 0.000000 3 H 1.071590 1.809042 0.000000 4 C 1.375099 2.123237 2.131502 0.000000 5 H 2.137247 2.463219 3.049282 1.072921 0.000000 6 H 2.128487 3.054868 2.465098 1.071645 1.797285 7 C 3.111053 3.863933 3.472569 2.742012 3.372239 8 H 3.921369 4.787694 4.126482 3.394192 4.038130 9 C 2.820186 3.466762 2.926969 3.097454 3.906510 10 H 3.529416 4.236990 3.325315 3.896618 4.808128 11 C 2.899116 3.484942 3.619172 2.130770 2.349710 12 H 2.882060 3.131582 3.781851 2.371207 2.315516 13 C 2.211441 2.479402 2.454185 2.971424 3.672985 14 H 2.382720 2.301679 2.990830 2.994130 3.397330 15 O 2.818484 2.824167 2.687914 3.948963 4.682833 16 O 3.956765 4.569395 4.665838 2.818576 2.710660 17 C 3.569758 3.822528 3.002856 4.679856 5.583650 18 H 4.486757 4.763298 3.986870 5.485846 6.387592 19 H 3.282246 3.812584 2.531982 4.235344 5.238164 20 H 3.997982 4.070861 3.338144 5.247211 6.110843 21 C 5.229103 5.747560 5.957951 4.201250 4.016392 22 H 5.531990 6.122068 6.139732 4.652825 4.687033 23 H 5.429116 5.757308 6.273220 4.513369 4.170317 24 H 5.988524 6.541055 6.698672 4.825160 4.547250 6 7 8 9 10 6 H 0.000000 7 C 2.795974 0.000000 8 H 3.112368 1.075058 0.000000 9 C 3.335890 1.390427 2.127455 0.000000 10 H 3.936588 2.115784 2.408777 1.071727 0.000000 11 C 2.432230 1.373541 2.091900 2.426636 3.361677 12 H 3.043669 2.133584 3.035603 2.767537 3.819249 13 C 3.578314 2.410532 3.360159 1.371761 2.115535 14 H 3.819520 2.738955 3.798912 2.130075 3.046918 15 O 4.547429 3.695223 4.542531 2.441443 2.702936 16 O 2.776909 2.391049 2.550930 3.685942 4.487289 17 C 5.013500 4.247202 4.843913 2.903969 2.612985 18 H 5.772238 4.536759 5.029598 3.162815 2.634283 19 H 4.357487 3.856744 4.292713 2.662219 2.226701 20 H 5.624127 5.220536 5.845817 3.911840 3.673977 21 C 4.212761 3.127312 3.127661 4.437388 5.186651 22 H 4.598008 2.895767 2.689554 4.160837 4.755998 23 H 4.760110 3.603536 3.856362 4.753787 5.609308 24 H 4.687618 4.023270 3.849798 5.383296 6.077995 11 12 13 14 15 11 C 0.000000 12 H 1.072335 0.000000 13 C 2.852224 2.717670 0.000000 14 H 2.712952 2.183797 1.067302 0.000000 15 O 4.211358 4.018987 1.374718 2.002930 0.000000 16 O 1.406307 2.095166 4.249834 4.084961 5.600815 17 C 5.057582 5.113477 2.427528 3.324459 1.442688 18 H 5.515538 5.599484 2.951453 3.829754 2.099511 19 H 4.743696 5.009138 2.571562 3.592667 2.089423 20 H 5.912902 5.890655 3.238273 3.995598 2.020905 21 C 2.394050 2.807736 5.091522 4.825316 6.465356 22 H 2.653305 3.185995 5.021165 4.895289 6.364921 23 H 2.704515 2.690471 5.178842 4.702997 6.523247 24 H 3.285489 3.751755 6.076419 5.833139 7.450249 16 17 18 19 20 16 O 0.000000 17 C 6.376780 0.000000 18 H 6.825503 1.082079 0.000000 19 H 5.950327 1.085917 1.758737 0.000000 20 H 7.231968 1.078150 1.764699 1.781397 0.000000 21 C 1.448947 7.285683 7.574545 6.951309 8.211466 22 H 2.089521 7.062905 7.206489 6.731543 8.056607 23 H 2.099206 7.508340 7.795071 7.319260 8.398648 24 H 2.038596 8.223608 8.538117 7.811002 9.139522 21 22 23 24 21 C 0.000000 22 H 1.084667 0.000000 23 H 1.083841 1.766951 0.000000 24 H 1.078833 1.772560 1.767522 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860291 1.749276 0.039753 2 1 0 -1.203660 2.157723 -0.892191 3 1 0 -1.607678 1.676512 0.804228 4 6 0 0.473212 1.824539 0.366866 5 1 0 1.170036 2.345027 -0.261375 6 1 0 0.786150 1.744942 1.388705 7 6 0 0.695030 -0.905142 0.502014 8 1 0 1.142167 -1.346963 1.374145 9 6 0 -0.673543 -1.052159 0.305335 10 1 0 -1.225965 -1.619253 1.027715 11 6 0 1.450824 0.013414 -0.184750 12 1 0 1.247887 0.235950 -1.213922 13 6 0 -1.349634 -0.302769 -0.623667 14 1 0 -0.894099 -0.026571 -1.548511 15 8 0 -2.716895 -0.222066 -0.741709 16 8 0 2.784794 0.219444 0.209934 17 6 0 -3.538541 -0.585125 0.387199 18 1 0 -3.780285 -1.639849 0.383919 19 1 0 -3.033197 -0.351603 1.319567 20 1 0 -4.443211 -0.007290 0.286765 21 6 0 3.711293 -0.764774 -0.311947 22 1 0 3.414770 -1.761409 -0.003248 23 1 0 3.754042 -0.725975 -1.394250 24 1 0 4.679746 -0.523837 0.097845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8326657 0.6580328 0.5797789 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 543.6778061502 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.099021570 A.U. after 12 cycles Convg = 0.7655D-08 -V/T = 2.0025 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 -0.000110475 0.001925148 0.001008991 2 1 0.000354228 -0.000559165 -0.000929095 3 1 -0.000614623 0.000528869 0.000424420 4 6 -0.001190597 0.003253401 -0.000217246 5 1 0.001967081 -0.000345802 -0.000339946 6 1 0.000470345 0.000103097 -0.000459503 7 6 0.001162539 -0.000023494 -0.000137741 8 1 0.000564655 -0.000925182 0.000547331 9 6 -0.002411199 0.001358527 -0.000420617 10 1 -0.000245975 0.000053389 0.000039564 11 6 -0.004741797 -0.006268042 -0.002289571 12 1 0.000159467 0.001385025 0.001030371 13 6 0.003045829 0.005590046 0.001302329 14 1 0.000277510 0.000533740 0.000370444 15 8 -0.004553637 -0.006576620 -0.001079952 16 8 0.001377777 -0.002387242 0.001475506 17 6 0.001163917 0.002240423 -0.000749600 18 1 -0.000001794 0.001009198 0.002782622 19 1 0.004126407 -0.002937880 -0.000841578 20 1 -0.001176458 -0.000332637 -0.001562051 21 6 -0.000870831 0.001070174 -0.000820279 22 1 0.000904350 0.001596867 0.000905454 23 1 0.000125696 -0.000282121 0.000080908 24 1 0.000217585 -0.000009717 -0.000120761 ------------------------------------------------------------------- Cartesian Forces: Max 0.006576620 RMS 0.001953684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007367250 RMS 0.001242306 Search for a saddle point. Step number 14 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07068 -0.00070 0.00180 0.00244 0.00590 Eigenvalues --- 0.00735 0.01073 0.01142 0.01767 0.01877 Eigenvalues --- 0.02069 0.02421 0.02548 0.02880 0.03236 Eigenvalues --- 0.03824 0.03909 0.04173 0.04337 0.04547 Eigenvalues --- 0.05591 0.06017 0.06214 0.06740 0.07064 Eigenvalues --- 0.07573 0.08143 0.09580 0.09838 0.10533 Eigenvalues --- 0.10855 0.10872 0.11993 0.12601 0.13966 Eigenvalues --- 0.14974 0.15123 0.16151 0.16547 0.18911 Eigenvalues --- 0.19895 0.22218 0.24710 0.31761 0.33131 Eigenvalues --- 0.35270 0.36543 0.38306 0.38971 0.39513 Eigenvalues --- 0.39841 0.39994 0.40091 0.40238 0.40284 Eigenvalues --- 0.40501 0.40511 0.40697 0.40786 0.41130 Eigenvalues --- 0.42476 0.43568 0.48233 0.51223 0.52170 Eigenvalues --- 1.18857 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 0.64587 0.54471 -0.15600 0.15402 -0.13451 D2 R3 D46 D59 D4 1 0.12752 -0.12443 0.11994 0.11548 -0.10479 RFO step: Lambda0=9.692033659D-06 Lambda=-2.49352829D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.748 Iteration 1 RMS(Cart)= 0.05860614 RMS(Int)= 0.01369471 Iteration 2 RMS(Cart)= 0.01511380 RMS(Int)= 0.00226611 Iteration 3 RMS(Cart)= 0.00022809 RMS(Int)= 0.00225485 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00225485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02937 -0.00007 0.00000 -0.00031 -0.00031 2.02906 R2 2.02501 -0.00055 0.00000 -0.00046 -0.00046 2.02455 R3 2.59856 0.00025 0.00000 -0.00463 -0.00462 2.59394 R4 4.17902 0.00048 0.00000 0.00712 0.00614 4.18515 R5 6.20255 0.00125 0.00000 -0.20230 -0.20420 5.99834 R6 2.02753 0.00044 0.00000 0.00027 0.00027 2.02779 R7 2.02511 0.00009 0.00000 -0.00068 -0.00068 2.02444 R8 4.02657 0.00148 0.00000 0.02533 0.02639 4.05296 R9 2.03156 -0.00099 0.00000 -0.00070 -0.00070 2.03086 R10 2.62753 -0.00290 0.00000 0.00304 0.00310 2.63063 R11 2.59562 -0.00199 0.00000 -0.00379 -0.00257 2.59304 R12 2.02527 0.00008 0.00000 0.00020 0.00020 2.02547 R13 2.59225 0.00134 0.00000 0.00124 0.00008 2.59234 R14 2.02642 0.00056 0.00000 0.00000 0.00000 2.02642 R15 2.65753 -0.00061 0.00000 -0.00280 -0.00280 2.65474 R16 2.01691 0.00063 0.00000 -0.00025 -0.00025 2.01666 R17 2.59784 0.00359 0.00000 0.00166 -0.00024 2.59760 R18 2.72629 -0.00219 0.00000 -0.01098 -0.00782 2.71846 R19 2.73811 0.00032 0.00000 -0.00180 -0.00180 2.73631 R20 2.04483 0.00016 0.00000 -0.00121 -0.00121 2.04363 R21 2.05209 -0.00146 0.00000 -0.00795 -0.00440 2.04769 R22 2.03741 -0.00015 0.00000 0.00015 0.00015 2.03756 R23 2.04972 -0.00170 0.00000 -0.00183 -0.00183 2.04790 R24 2.04816 0.00015 0.00000 0.00039 0.00039 2.04855 R25 2.03870 -0.00006 0.00000 -0.00015 -0.00015 2.03855 A1 2.00636 -0.00030 0.00000 0.00679 0.00497 2.01133 A2 2.08943 0.00002 0.00000 0.01167 0.01088 2.10030 A3 1.59263 -0.00026 0.00000 -0.02373 -0.01943 1.57321 A4 1.94997 -0.00093 0.00000 -0.11286 -0.11674 1.83323 A5 2.10641 0.00026 0.00000 -0.01966 -0.01643 2.08998 A6 1.56747 0.00001 0.00000 0.02948 0.02546 1.59293 A7 0.67074 -0.00011 0.00000 -0.03059 -0.01761 0.65313 A8 1.91424 0.00023 0.00000 -0.00167 -0.00340 1.91084 A9 2.19478 0.00098 0.00000 0.11694 0.11959 2.31437 A10 0.89764 0.00009 0.00000 0.05262 0.05147 0.94911 A11 2.11423 -0.00155 0.00000 0.00309 0.00235 2.11658 A12 2.10127 0.00098 0.00000 -0.00015 0.00077 2.10205 A13 1.91434 -0.00216 0.00000 0.01220 0.01003 1.92437 A14 1.98745 0.00038 0.00000 -0.00057 -0.00062 1.98683 A15 1.53356 0.00231 0.00000 0.01051 0.01226 1.54582 A16 1.62055 0.00054 0.00000 -0.02940 -0.02934 1.59121 A17 2.07223 -0.00025 0.00000 -0.00468 -0.00498 2.06724 A18 2.03935 0.00110 0.00000 0.00445 0.00393 2.04328 A19 2.14312 -0.00085 0.00000 -0.00065 -0.00004 2.14308 A20 2.05777 0.00023 0.00000 -0.00076 -0.00022 2.05755 A21 2.12134 -0.00073 0.00000 0.00482 0.00302 2.12436 A22 2.08461 0.00054 0.00000 -0.00461 -0.00351 2.08110 A23 1.75843 0.00200 0.00000 0.00835 0.00726 1.76569 A24 1.55603 0.00002 0.00000 -0.01118 -0.01110 1.54494 A25 1.81113 -0.00378 0.00000 -0.00711 -0.00633 1.80479 A26 2.11124 0.00027 0.00000 -0.00780 -0.00702 2.10422 A27 2.07099 0.00189 0.00000 0.01162 0.01111 2.08210 A28 2.00255 -0.00150 0.00000 -0.00030 -0.00046 2.00209 A29 1.76674 0.00070 0.00000 -0.01235 -0.01148 1.75526 A30 1.49611 -0.00007 0.00000 -0.00311 -0.00241 1.49370 A31 1.76335 0.00062 0.00000 0.02779 0.02408 1.78743 A32 2.11513 0.00014 0.00000 -0.00030 -0.00121 2.11393 A33 2.19003 -0.00146 0.00000 0.00178 0.00174 2.19177 A34 1.91229 0.00090 0.00000 -0.00622 -0.00447 1.90782 A35 2.07655 0.00078 0.00000 0.01081 0.00676 2.08331 A36 1.98880 0.00737 0.00000 0.01448 0.01448 2.00328 A37 1.94997 -0.00262 0.00000 0.00312 0.00655 1.95652 A38 1.93126 0.00016 0.00000 0.00005 -0.00148 1.92977 A39 1.84431 0.00174 0.00000 -0.00035 -0.00310 1.84121 A40 1.89249 0.00137 0.00000 0.00869 0.00745 1.89994 A41 1.91204 0.00051 0.00000 -0.00358 -0.00351 1.90854 A42 1.93394 -0.00122 0.00000 -0.00850 -0.00647 1.92746 A43 1.68196 0.00088 0.00000 0.08500 0.07914 1.76110 A44 1.92498 0.00191 0.00000 0.00557 0.00557 1.93054 A45 1.93968 -0.00054 0.00000 -0.00192 -0.00192 1.93776 A46 1.86032 -0.00058 0.00000 -0.00171 -0.00172 1.85860 A47 1.90485 -0.00053 0.00000 -0.00224 -0.00224 1.90260 A48 1.92038 -0.00033 0.00000 0.00033 0.00033 1.92071 A49 1.91337 0.00007 0.00000 0.00002 0.00002 1.91338 D1 0.07477 0.00013 0.00000 -0.04592 -0.04677 0.02799 D2 2.77112 -0.00028 0.00000 -0.03983 -0.04029 2.73082 D3 -1.66677 -0.00059 0.00000 -0.06882 -0.07025 -1.73703 D4 -2.62424 0.00026 0.00000 -0.04458 -0.04649 -2.67073 D5 0.07211 -0.00015 0.00000 -0.03849 -0.04001 0.03210 D6 1.91740 -0.00046 0.00000 -0.06748 -0.06997 1.84743 D7 1.87848 -0.00004 0.00000 -0.07099 -0.06809 1.81038 D8 -1.70836 -0.00045 0.00000 -0.06490 -0.06161 -1.76997 D9 0.13694 -0.00076 0.00000 -0.09389 -0.09157 0.04536 D10 2.85682 0.00016 0.00000 -0.01340 -0.01542 2.84140 D11 -0.73002 -0.00025 0.00000 -0.00731 -0.00894 -0.73896 D12 1.11527 -0.00056 0.00000 -0.03630 -0.03890 1.07638 D13 2.88624 0.00046 0.00000 0.08145 0.08117 2.96741 D14 0.77493 0.00030 0.00000 0.08274 0.08313 0.85806 D15 -1.12960 -0.00059 0.00000 0.08995 0.08839 -1.04121 D16 -1.39055 0.00015 0.00000 0.08876 0.08628 -1.30428 D17 2.78132 0.00000 0.00000 0.09004 0.08824 2.86956 D18 0.87680 -0.00090 0.00000 0.09726 0.09350 0.97029 D19 0.75168 0.00050 0.00000 0.07950 0.07848 0.83016 D20 -1.35964 0.00034 0.00000 0.08078 0.08045 -1.27919 D21 3.01902 -0.00056 0.00000 0.08800 0.08570 3.10473 D22 -1.35252 -0.00059 0.00000 -0.06847 -0.06946 -1.42198 D23 2.81935 -0.00075 0.00000 -0.06719 -0.06749 2.75186 D24 0.91483 -0.00164 0.00000 -0.05997 -0.06224 0.85259 D25 0.39209 0.00096 0.00000 0.25881 0.25244 0.64453 D26 2.19346 0.00157 0.00000 0.40184 0.40683 2.60029 D27 -2.41432 0.00080 0.00000 0.21069 0.20945 -2.20487 D28 -0.88692 0.00039 0.00000 0.15096 0.15120 -0.73572 D29 -0.98153 -0.00066 0.00000 0.07906 0.07788 -0.90365 D30 1.13725 -0.00018 0.00000 0.06951 0.06900 1.20625 D31 -3.13366 -0.00210 0.00000 0.06554 0.06509 -3.06857 D32 -3.11828 0.00048 0.00000 0.06928 0.06832 -3.04996 D33 -0.99950 0.00096 0.00000 0.05974 0.05944 -0.94006 D34 1.01277 -0.00096 0.00000 0.05577 0.05553 1.06830 D35 1.17862 0.00003 0.00000 0.06890 0.06809 1.24672 D36 -2.98578 0.00051 0.00000 0.05936 0.05922 -2.92657 D37 -0.97351 -0.00142 0.00000 0.05539 0.05530 -0.91820 D38 -0.01924 -0.00019 0.00000 -0.01650 -0.01577 -0.03501 D39 2.91036 0.00011 0.00000 -0.02006 -0.01998 2.89038 D40 -2.89843 -0.00035 0.00000 -0.01320 -0.01146 -2.90989 D41 0.03117 -0.00005 0.00000 -0.01676 -0.01567 0.01550 D42 -1.85514 0.00106 0.00000 -0.00076 -0.00069 -1.85582 D43 2.76070 -0.00028 0.00000 0.00933 0.00980 2.77050 D44 0.10532 -0.00141 0.00000 0.00117 0.00135 0.10667 D45 1.02867 0.00103 0.00000 -0.00526 -0.00619 1.02248 D46 -0.63868 -0.00031 0.00000 0.00483 0.00430 -0.63438 D47 2.98912 -0.00143 0.00000 -0.00334 -0.00415 2.98497 D48 -0.98780 -0.00029 0.00000 -0.01124 -0.01156 -0.99936 D49 0.61423 0.00010 0.00000 -0.02256 -0.02167 0.59256 D50 -2.94954 -0.00097 0.00000 -0.03854 -0.03467 -2.98421 D51 1.93862 -0.00003 0.00000 -0.01437 -0.01542 1.92320 D52 -2.74254 0.00035 0.00000 -0.02569 -0.02553 -2.76807 D53 -0.02312 -0.00071 0.00000 -0.04168 -0.03853 -0.06165 D54 -2.92746 0.00240 0.00000 -0.02306 -0.02357 -2.95102 D55 1.42436 0.00162 0.00000 -0.03397 -0.03343 1.39093 D56 -1.26033 0.00015 0.00000 -0.03934 -0.03938 -1.29970 D57 -1.60817 0.00107 0.00000 0.07892 0.08027 -1.52790 D58 0.35519 0.00179 0.00000 0.08711 0.08656 0.44175 D59 3.11561 0.00075 0.00000 0.07365 0.07532 -3.09225 D60 -1.55345 -0.00019 0.00000 0.11406 0.11061 -1.44284 D61 0.55709 -0.00011 0.00000 0.12726 0.12357 0.68066 D62 2.65150 -0.00045 0.00000 0.11690 0.11320 2.76469 D63 -1.01145 -0.00023 0.00000 0.04947 0.04947 -0.96198 D64 1.10354 0.00002 0.00000 0.04912 0.04912 1.15266 D65 -3.09570 -0.00054 0.00000 0.04702 0.04702 -3.04867 D66 0.32135 -0.00048 0.00000 -0.10882 -0.11592 0.20543 D67 2.46566 -0.00273 0.00000 -0.09913 -0.10370 2.36195 D68 -1.71850 -0.00198 0.00000 -0.10319 -0.10726 -1.82575 Item Value Threshold Converged? Maximum Force 0.007367 0.000450 NO RMS Force 0.001242 0.000300 NO Maximum Displacement 0.382048 0.001800 NO RMS Displacement 0.065702 0.001200 NO Predicted change in Energy=-1.870092D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.545973 2.056081 -1.437104 2 1 0 2.447497 1.749515 -0.940951 3 1 0 1.309494 1.514491 -2.330714 4 6 0 1.054071 3.325212 -1.259585 5 1 0 1.567892 4.041178 -0.647342 6 1 0 0.411730 3.766093 -1.994892 7 6 0 -1.341141 2.323073 -0.320804 8 1 0 -2.256386 2.632022 -0.791791 9 6 0 -0.900219 1.017919 -0.520833 10 1 0 -1.513033 0.366716 -1.111779 11 6 0 -0.533302 3.311426 0.182614 12 1 0 0.193432 3.089108 0.939145 13 6 0 0.378230 0.632426 -0.206485 14 1 0 0.893453 1.057235 0.625942 15 8 0 0.951326 -0.574988 -0.527753 16 8 0 -0.988861 4.640330 0.178311 17 6 0 0.460714 -1.308697 -1.663709 18 1 0 -0.418756 -1.890348 -1.423437 19 1 0 0.223197 -0.634902 -2.478420 20 1 0 1.262098 -1.972641 -1.945735 21 6 0 -1.905223 4.971233 1.249513 22 1 0 -2.750921 4.293590 1.251085 23 1 0 -1.411207 4.921670 2.213176 24 1 0 -2.240021 5.980054 1.065383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073730 0.000000 3 H 1.071345 1.811554 0.000000 4 C 1.372653 2.127437 2.119262 0.000000 5 H 2.136543 2.472171 3.047073 1.073061 0.000000 6 H 2.126447 3.053150 2.447135 1.071286 1.796739 7 C 3.106902 3.881666 3.423363 2.760911 3.394257 8 H 3.899497 4.788276 4.041369 3.414450 4.078197 9 C 2.810906 3.452381 2.899153 3.112653 3.904827 10 H 3.509603 4.198466 3.281746 3.919767 4.817621 11 C 2.919378 3.547835 3.597457 2.144734 2.374107 12 H 2.922854 3.226466 3.796972 2.372943 2.304890 13 C 2.214688 2.463574 2.481460 2.969323 3.637202 14 H 2.383199 2.312889 3.020594 2.953765 3.313613 15 O 2.846586 2.795098 2.782962 3.969597 4.658696 16 O 3.964000 4.627971 4.620445 2.823234 2.752757 17 C 3.542721 3.717842 3.022535 4.689190 5.556978 18 H 4.408474 4.657982 3.924656 5.422004 6.303339 19 H 3.174187 3.605103 2.412830 4.225922 5.198728 20 H 4.070613 4.033510 3.508638 5.346150 6.159979 21 C 5.256118 5.841556 5.924652 4.214544 4.065168 22 H 5.540406 6.188771 6.086020 4.660384 4.724392 23 H 5.502823 5.907679 6.297461 4.548224 4.222897 24 H 5.999480 6.625380 6.638809 4.827494 4.603571 6 7 8 9 10 6 H 0.000000 7 C 2.820892 0.000000 8 H 3.138856 1.074687 0.000000 9 C 3.383271 1.392068 2.125544 0.000000 10 H 4.005043 2.117196 2.405531 1.071832 0.000000 11 C 2.416887 1.372179 2.092862 2.426859 3.362536 12 H 3.019029 2.128190 3.034250 2.759970 3.811788 13 C 3.608239 2.414040 3.358894 1.371805 2.113536 14 H 3.799834 2.737167 3.796235 2.129295 3.047567 15 O 4.613962 3.700945 4.543573 2.442462 2.702029 16 O 2.729241 2.396434 2.565349 3.690328 4.494760 17 C 5.085821 4.270811 4.865403 2.927703 2.647133 18 H 5.745571 4.451911 4.922164 3.082939 2.527630 19 H 4.431490 3.981466 4.434619 2.797504 2.425993 20 H 5.801604 5.279243 5.908828 3.955933 3.724168 21 C 4.164949 3.129990 3.124442 4.446667 5.189517 22 H 4.562563 2.888122 2.679312 4.158703 4.747191 23 H 4.729302 3.630244 3.871258 4.793244 5.640328 24 H 4.615051 4.012855 3.828665 5.379027 6.064496 11 12 13 14 15 11 C 0.000000 12 H 1.072337 0.000000 13 C 2.856454 2.716966 0.000000 14 H 2.704357 2.171781 1.067170 0.000000 15 O 4.220541 4.018930 1.374592 1.999629 0.000000 16 O 1.404826 2.093555 4.252093 4.072105 5.609135 17 C 5.073709 5.117321 2.428634 3.320753 1.438549 18 H 5.445271 5.545408 2.912138 3.822315 2.099891 19 H 4.819430 5.054590 2.606116 3.598560 2.082993 20 H 5.972830 5.923334 3.254625 3.991187 2.015114 21 C 2.403206 2.836031 5.114619 4.851887 6.486842 22 H 2.650303 3.196450 5.031919 4.913883 6.369768 23 H 2.736198 2.748873 5.239700 4.771228 6.580844 24 H 3.288425 3.780898 6.088514 5.852000 7.462664 16 17 18 19 20 16 O 0.000000 17 C 6.394156 0.000000 18 H 6.748360 1.081441 0.000000 19 H 6.029542 1.083591 1.761033 0.000000 20 H 7.301354 1.078228 1.762055 1.775560 0.000000 21 C 1.447995 7.315876 7.512359 7.060907 8.273990 22 H 2.091872 7.084930 7.129737 6.858907 8.098742 23 H 2.097189 7.573097 7.785467 7.453713 8.483786 24 H 2.036457 8.238192 8.453074 7.898330 9.196577 21 22 23 24 21 C 0.000000 22 H 1.083700 0.000000 23 H 1.084046 1.764918 0.000000 24 H 1.078755 1.771910 1.767636 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876601 1.739356 0.084102 2 1 0 -1.305774 2.147335 -0.811588 3 1 0 -1.551581 1.640618 0.910198 4 6 0 0.472545 1.841690 0.315423 5 1 0 1.119048 2.349231 -0.374429 6 1 0 0.857102 1.793988 1.314169 7 6 0 0.702775 -0.903231 0.502609 8 1 0 1.146594 -1.330730 1.383075 9 6 0 -0.667652 -1.054607 0.310598 10 1 0 -1.216001 -1.621485 1.036399 11 6 0 1.455328 0.005720 -0.197640 12 1 0 1.241820 0.211782 -1.228105 13 6 0 -1.353233 -0.307811 -0.613589 14 1 0 -0.896919 -0.012178 -1.531866 15 8 0 -2.720282 -0.262637 -0.750115 16 8 0 2.788539 0.232595 0.182638 17 6 0 -3.552780 -0.562589 0.384081 18 1 0 -3.689897 -1.626908 0.518016 19 1 0 -3.126289 -0.147685 1.289691 20 1 0 -4.505062 -0.103594 0.171812 21 6 0 3.730008 -0.765204 -0.280744 22 1 0 3.422236 -1.755440 0.034081 23 1 0 3.814076 -0.748443 -1.361396 24 1 0 4.682252 -0.516091 0.160715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8392327 0.6542554 0.5761165 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.9978396974 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.100298312 A.U. after 12 cycles Convg = 0.7101D-08 -V/T = 2.0025 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 0.001128499 0.002490252 -0.000189043 2 1 -0.000255259 -0.000356016 -0.000449350 3 1 0.000239697 -0.000520687 0.000414159 4 6 -0.000886008 0.004074872 -0.001174413 5 1 0.002028236 -0.000760691 -0.000288498 6 1 0.000191693 0.000139464 -0.000434476 7 6 0.002041589 0.001311261 -0.001111153 8 1 0.000089537 -0.000581288 0.000728310 9 6 -0.000366693 0.000016490 -0.001176900 10 1 -0.000159617 -0.000330846 -0.000381973 11 6 -0.005228238 -0.007485411 0.001015970 12 1 0.000375911 0.001583512 0.000883991 13 6 -0.000457130 0.004830454 0.003286048 14 1 0.000210881 0.000505971 0.000477833 15 8 -0.002135651 -0.003787937 -0.000347521 16 8 0.000772896 -0.002285214 -0.000901957 17 6 0.001774779 0.000539138 -0.001212100 18 1 -0.000762327 0.000915881 0.002499857 19 1 0.001374108 -0.001773915 -0.000939343 20 1 -0.000843106 -0.000250176 -0.001428939 21 6 0.000265164 0.000765850 0.000474393 22 1 0.000387920 0.001156326 0.000258322 23 1 0.000003083 -0.000202301 0.000032524 24 1 0.000210037 0.000005012 -0.000035741 ------------------------------------------------------------------- Cartesian Forces: Max 0.007485411 RMS 0.001724775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004648842 RMS 0.001068481 Search for a saddle point. Step number 15 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07111 -0.00085 0.00187 0.00254 0.00529 Eigenvalues --- 0.00716 0.01049 0.01144 0.01749 0.01844 Eigenvalues --- 0.02052 0.02410 0.02527 0.02917 0.03237 Eigenvalues --- 0.03818 0.03906 0.04188 0.04465 0.04588 Eigenvalues --- 0.05706 0.06035 0.06237 0.06762 0.07124 Eigenvalues --- 0.07599 0.08250 0.09591 0.09933 0.10537 Eigenvalues --- 0.10863 0.10881 0.12304 0.12896 0.13981 Eigenvalues --- 0.14983 0.15115 0.16153 0.16596 0.19243 Eigenvalues --- 0.19918 0.22222 0.24726 0.31806 0.33329 Eigenvalues --- 0.35621 0.36772 0.38310 0.38972 0.39514 Eigenvalues --- 0.39843 0.39997 0.40095 0.40244 0.40288 Eigenvalues --- 0.40506 0.40519 0.40701 0.40789 0.41162 Eigenvalues --- 0.42488 0.43599 0.48407 0.51224 0.52163 Eigenvalues --- 1.18928 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.65425 -0.53752 0.15906 -0.15617 0.13594 R3 D2 D59 D46 D4 1 0.12552 -0.12416 -0.11981 -0.11734 0.10720 RFO step: Lambda0=7.379383515D-05 Lambda=-2.43864887D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.07940202 RMS(Int)= 0.01070323 Iteration 2 RMS(Cart)= 0.01970660 RMS(Int)= 0.00127828 Iteration 3 RMS(Cart)= 0.00061652 RMS(Int)= 0.00113772 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00113772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02906 -0.00032 0.00000 -0.00237 -0.00237 2.02668 R2 2.02455 -0.00014 0.00000 0.00051 0.00051 2.02506 R3 2.59394 0.00036 0.00000 0.00646 0.00606 2.60000 R4 4.18515 0.00147 0.00000 -0.00428 -0.00668 4.17848 R5 5.99834 0.00136 0.00000 0.13280 0.13233 6.13067 R6 2.02779 0.00030 0.00000 0.00313 0.00313 2.03093 R7 2.02444 0.00024 0.00000 0.00023 0.00023 2.02467 R8 4.05296 0.00222 0.00000 -0.00290 -0.00191 4.05105 R9 2.03086 -0.00056 0.00000 0.00357 0.00357 2.03443 R10 2.63063 -0.00262 0.00000 -0.01048 -0.01007 2.62056 R11 2.59304 -0.00286 0.00000 -0.00744 -0.00703 2.58602 R12 2.02547 0.00050 0.00000 -0.00097 -0.00097 2.02450 R13 2.59234 -0.00082 0.00000 0.00103 0.00108 2.59342 R14 2.02642 0.00055 0.00000 0.00029 0.00029 2.02671 R15 2.65474 -0.00106 0.00000 -0.00269 -0.00269 2.65204 R16 2.01666 0.00068 0.00000 0.00159 0.00159 2.01825 R17 2.59760 0.00257 0.00000 0.01549 0.01614 2.61374 R18 2.71846 -0.00055 0.00000 -0.00578 -0.00452 2.71395 R19 2.73631 0.00039 0.00000 0.00567 0.00567 2.74198 R20 2.04363 0.00068 0.00000 0.00138 0.00138 2.04501 R21 2.04769 -0.00029 0.00000 -0.00159 -0.00038 2.04731 R22 2.03756 -0.00010 0.00000 0.00025 0.00025 2.03781 R23 2.04790 -0.00103 0.00000 0.00709 0.00709 2.05499 R24 2.04855 0.00004 0.00000 -0.00113 -0.00113 2.04742 R25 2.03855 -0.00005 0.00000 0.00003 0.00003 2.03859 A1 2.01133 -0.00031 0.00000 -0.02130 -0.02062 1.99071 A2 2.10030 -0.00009 0.00000 0.01113 0.01078 2.11108 A3 1.57321 -0.00014 0.00000 -0.06418 -0.06329 1.50991 A4 1.83323 -0.00015 0.00000 -0.12924 -0.12899 1.70424 A5 2.08998 0.00051 0.00000 0.02039 0.01984 2.10982 A6 1.59293 -0.00007 0.00000 0.01602 0.01325 1.60618 A7 0.65313 -0.00018 0.00000 0.03805 0.03936 0.69249 A8 1.91084 -0.00011 0.00000 0.01784 0.01847 1.92931 A9 2.31437 0.00018 0.00000 0.10725 0.10729 2.42166 A10 0.94911 0.00008 0.00000 -0.00846 -0.00773 0.94138 A11 2.11658 -0.00165 0.00000 -0.03807 -0.03752 2.07906 A12 2.10205 0.00105 0.00000 0.00692 0.00760 2.10965 A13 1.92437 -0.00268 0.00000 -0.04339 -0.04777 1.87660 A14 1.98683 0.00048 0.00000 0.02169 0.02046 2.00729 A15 1.54582 0.00248 0.00000 0.06125 0.06202 1.60784 A16 1.59121 0.00081 0.00000 0.01388 0.01642 1.60763 A17 2.06724 0.00022 0.00000 0.02112 0.02010 2.08735 A18 2.04328 0.00085 0.00000 -0.01464 -0.01513 2.02816 A19 2.14308 -0.00099 0.00000 -0.01412 -0.01338 2.12970 A20 2.05755 0.00073 0.00000 0.00964 0.00895 2.06649 A21 2.12436 -0.00109 0.00000 -0.02889 -0.02817 2.09619 A22 2.08110 0.00042 0.00000 0.01841 0.01808 2.09918 A23 1.76569 0.00195 0.00000 0.07096 0.06985 1.83554 A24 1.54494 0.00019 0.00000 -0.00471 -0.00835 1.53659 A25 1.80479 -0.00391 0.00000 -0.05082 -0.04916 1.75563 A26 2.10422 0.00072 0.00000 0.05676 0.05595 2.16017 A27 2.08210 0.00125 0.00000 -0.03719 -0.03633 2.04577 A28 2.00209 -0.00126 0.00000 -0.02566 -0.02587 1.97622 A29 1.75526 0.00084 0.00000 0.00443 0.00166 1.75692 A30 1.49370 0.00011 0.00000 -0.01034 -0.00981 1.48389 A31 1.78743 0.00000 0.00000 0.01397 0.01469 1.80212 A32 2.11393 0.00068 0.00000 0.00106 0.00148 2.11541 A33 2.19177 -0.00160 0.00000 -0.00285 -0.00256 2.18921 A34 1.90782 0.00064 0.00000 -0.00197 -0.00197 1.90585 A35 2.08331 -0.00013 0.00000 0.00091 0.00143 2.08474 A36 2.00328 0.00465 0.00000 -0.05507 -0.05507 1.94821 A37 1.95652 -0.00242 0.00000 -0.00944 -0.00952 1.94700 A38 1.92977 0.00042 0.00000 0.02940 0.02991 1.95969 A39 1.84121 0.00146 0.00000 0.00422 0.00397 1.84518 A40 1.89994 0.00107 0.00000 -0.01639 -0.01683 1.88311 A41 1.90854 0.00058 0.00000 -0.00450 -0.00455 1.90398 A42 1.92746 -0.00115 0.00000 -0.00287 -0.00287 1.92459 A43 1.76110 0.00029 0.00000 -0.03529 -0.03559 1.72551 A44 1.93054 0.00102 0.00000 -0.02276 -0.02277 1.90777 A45 1.93776 -0.00016 0.00000 0.00776 0.00775 1.94550 A46 1.85860 -0.00044 0.00000 0.00611 0.00607 1.86467 A47 1.90260 -0.00017 0.00000 0.00698 0.00699 1.90959 A48 1.92071 -0.00029 0.00000 -0.00061 -0.00064 1.92008 A49 1.91338 0.00003 0.00000 0.00250 0.00245 1.91583 D1 0.02799 0.00027 0.00000 -0.02855 -0.02825 -0.00025 D2 2.73082 0.00008 0.00000 -0.04855 -0.04756 2.68327 D3 -1.73703 -0.00020 0.00000 -0.05750 -0.05617 -1.79320 D4 -2.67073 0.00008 0.00000 -0.04954 -0.05012 -2.72085 D5 0.03210 -0.00012 0.00000 -0.06954 -0.06943 -0.03733 D6 1.84743 -0.00040 0.00000 -0.07849 -0.07804 1.76939 D7 1.81038 -0.00002 0.00000 -0.09176 -0.09030 1.72009 D8 -1.76997 -0.00021 0.00000 -0.11176 -0.10961 -1.87958 D9 0.04536 -0.00050 0.00000 -0.12071 -0.11822 -0.07286 D10 2.84140 -0.00003 0.00000 -0.10282 -0.10460 2.73680 D11 -0.73896 -0.00022 0.00000 -0.12283 -0.12391 -0.86287 D12 1.07638 -0.00051 0.00000 -0.13177 -0.13252 0.94385 D13 2.96741 0.00094 0.00000 0.10526 0.10593 3.07334 D14 0.85806 0.00021 0.00000 0.10586 0.10606 0.96412 D15 -1.04121 -0.00046 0.00000 0.11010 0.11031 -0.93091 D16 -1.30428 0.00062 0.00000 0.08253 0.08388 -1.22040 D17 2.86956 -0.00011 0.00000 0.08312 0.08401 2.95357 D18 0.97029 -0.00078 0.00000 0.08736 0.08826 1.05855 D19 0.83016 0.00112 0.00000 0.11613 0.11675 0.94690 D20 -1.27919 0.00039 0.00000 0.11672 0.11687 -1.16231 D21 3.10473 -0.00028 0.00000 0.12097 0.12112 -3.05734 D22 -1.42198 0.00084 0.00000 -0.00621 -0.00624 -1.42821 D23 2.75186 0.00011 0.00000 -0.00561 -0.00611 2.74575 D24 0.85259 -0.00057 0.00000 -0.00137 -0.00186 0.85073 D25 0.64453 0.00015 0.00000 0.02375 0.02583 0.67036 D26 2.60029 -0.00013 0.00000 0.14739 0.14431 2.74460 D27 -2.20487 0.00042 0.00000 0.07696 0.08116 -2.12372 D28 -0.73572 0.00018 0.00000 0.00949 0.00987 -0.72585 D29 -0.90365 -0.00111 0.00000 0.09712 0.09582 -0.80782 D30 1.20625 -0.00017 0.00000 0.16042 0.15954 1.36579 D31 -3.06857 -0.00175 0.00000 0.12855 0.12813 -2.94044 D32 -3.04996 0.00019 0.00000 0.12162 0.12169 -2.92827 D33 -0.94006 0.00113 0.00000 0.18492 0.18541 -0.75466 D34 1.06830 -0.00045 0.00000 0.15306 0.15400 1.22230 D35 1.24672 -0.00030 0.00000 0.09949 0.09876 1.34547 D36 -2.92657 0.00064 0.00000 0.16279 0.16247 -2.76409 D37 -0.91820 -0.00094 0.00000 0.13092 0.13106 -0.78714 D38 -0.03501 0.00010 0.00000 -0.00879 -0.00876 -0.04377 D39 2.89038 0.00048 0.00000 -0.01073 -0.01227 2.87811 D40 -2.90989 -0.00037 0.00000 0.02694 0.02829 -2.88160 D41 0.01550 0.00001 0.00000 0.02501 0.02479 0.04029 D42 -1.85582 0.00133 0.00000 0.00928 0.00915 -1.84667 D43 2.77050 -0.00026 0.00000 -0.04252 -0.04388 2.72662 D44 0.10667 -0.00159 0.00000 -0.02093 -0.02120 0.08547 D45 1.02248 0.00171 0.00000 -0.02087 -0.02167 1.00081 D46 -0.63438 0.00012 0.00000 -0.07268 -0.07470 -0.70908 D47 2.98497 -0.00120 0.00000 -0.05108 -0.05202 2.93296 D48 -0.99936 -0.00092 0.00000 -0.02400 -0.02191 -1.02127 D49 0.59256 -0.00014 0.00000 -0.03334 -0.03224 0.56033 D50 -2.98421 -0.00081 0.00000 -0.04498 -0.04164 -3.02584 D51 1.92320 -0.00050 0.00000 -0.02712 -0.02672 1.89648 D52 -2.76807 0.00028 0.00000 -0.03646 -0.03705 -2.80511 D53 -0.06165 -0.00039 0.00000 -0.04810 -0.04645 -0.10810 D54 -2.95102 0.00215 0.00000 0.17320 0.17395 -2.77707 D55 1.39093 0.00186 0.00000 0.13807 0.13780 1.52873 D56 -1.29970 0.00013 0.00000 0.13632 0.13583 -1.16387 D57 -1.52790 0.00051 0.00000 -0.01602 -0.01424 -1.54214 D58 0.44175 0.00077 0.00000 0.00053 -0.00058 0.44117 D59 -3.09225 0.00025 0.00000 -0.00928 -0.00827 -3.10053 D60 -1.44284 0.00010 0.00000 0.01041 0.00999 -1.43285 D61 0.68066 0.00011 0.00000 0.00371 0.00283 0.68348 D62 2.76469 -0.00019 0.00000 0.01834 0.01817 2.78286 D63 -0.96198 -0.00059 0.00000 -0.26199 -0.26196 -1.22394 D64 1.15266 -0.00022 0.00000 -0.26335 -0.26339 0.88926 D65 -3.04867 -0.00054 0.00000 -0.25231 -0.25229 2.98222 D66 0.20543 -0.00036 0.00000 -0.01425 -0.01409 0.19134 D67 2.36195 -0.00238 0.00000 -0.01781 -0.01803 2.34393 D68 -1.82575 -0.00171 0.00000 -0.03539 -0.03563 -1.86139 Item Value Threshold Converged? Maximum Force 0.004649 0.000450 NO RMS Force 0.001068 0.000300 NO Maximum Displacement 0.415904 0.001800 NO RMS Displacement 0.087337 0.001200 NO Predicted change in Energy=-2.091752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486209 2.103241 -1.470065 2 1 0 2.369477 1.713663 -1.002874 3 1 0 1.209683 1.596365 -2.372823 4 6 0 1.064776 3.389846 -1.225054 5 1 0 1.633603 4.007790 -0.554530 6 1 0 0.479848 3.923619 -1.946760 7 6 0 -1.390755 2.292985 -0.347145 8 1 0 -2.300744 2.617383 -0.822223 9 6 0 -0.931743 1.001252 -0.556374 10 1 0 -1.522919 0.341764 -1.159124 11 6 0 -0.580663 3.280197 0.144638 12 1 0 0.132242 3.129531 0.931593 13 6 0 0.357242 0.666624 -0.224767 14 1 0 0.855280 1.131080 0.597962 15 8 0 0.968518 -0.542606 -0.502542 16 8 0 -1.060587 4.597263 0.077210 17 6 0 0.503123 -1.331310 -1.608845 18 1 0 -0.366016 -1.917867 -1.341177 19 1 0 0.242731 -0.722685 -2.466463 20 1 0 1.315218 -1.996526 -1.855535 21 6 0 -1.854801 4.937316 1.242959 22 1 0 -2.793484 4.389228 1.210851 23 1 0 -1.331435 4.701583 2.161862 24 1 0 -2.044764 5.998059 1.193061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072475 0.000000 3 H 1.071616 1.798789 0.000000 4 C 1.375859 2.135696 2.134232 0.000000 5 H 2.118310 2.450620 3.049732 1.074720 0.000000 6 H 2.133957 3.057045 2.475944 1.071408 1.810121 7 C 3.094168 3.860692 3.369114 2.829039 3.482859 8 H 3.876216 4.760285 3.971138 3.476449 4.181385 9 C 2.809929 3.406603 2.870427 3.184117 3.952250 10 H 3.500620 4.130045 3.242561 3.998914 4.875338 11 C 2.874795 3.531874 3.518272 2.143723 2.433352 12 H 2.941846 3.279034 3.798768 2.364003 2.287791 13 C 2.211155 2.398089 2.491027 2.986154 3.591829 14 H 2.370634 2.279226 3.027813 2.910205 3.195228 15 O 2.864370 2.702549 2.851545 3.999434 4.599038 16 O 3.885920 4.609454 4.490231 2.769642 2.829352 17 C 3.575173 3.622478 3.107116 4.769913 5.558378 18 H 4.429070 4.559098 3.987097 5.498405 6.303229 19 H 3.244212 3.549780 2.514311 4.373759 5.288423 20 H 4.121398 3.950190 3.631472 5.428925 6.151894 21 C 5.153137 5.768902 5.798870 4.124279 4.032859 22 H 5.543358 6.222169 6.055423 4.671035 4.781335 23 H 5.280283 5.713140 6.055000 4.351285 4.080636 24 H 5.893184 6.531746 6.533136 4.724330 4.532729 6 7 8 9 10 6 H 0.000000 7 C 2.952439 0.000000 8 H 3.271472 1.076575 0.000000 9 C 3.530721 1.386739 2.134648 0.000000 10 H 4.178652 2.117555 2.428365 1.071318 0.000000 11 C 2.431588 1.368461 2.081543 2.410034 3.349930 12 H 3.006048 2.157429 3.042628 2.806364 3.857758 13 C 3.686233 2.390716 3.350718 1.372378 2.124515 14 H 3.796687 2.699616 3.766499 2.131384 3.060425 15 O 4.719294 3.692005 4.558048 2.448956 2.724054 16 O 2.631196 2.366175 2.503377 3.653673 4.455507 17 C 5.265834 4.279507 4.906386 2.933834 2.665760 18 H 5.933395 4.446287 4.957921 3.075259 2.545093 19 H 4.681289 4.031632 4.508752 2.828390 2.441251 20 H 5.979489 5.291261 5.952401 3.965265 3.742675 21 C 4.080745 3.120297 3.137822 4.425182 5.196079 22 H 4.571871 2.964664 2.741463 4.250593 4.859329 23 H 4.557055 3.478501 3.766724 4.608796 5.483943 24 H 4.531605 4.065407 3.944093 5.409937 6.148070 11 12 13 14 15 11 C 0.000000 12 H 1.072489 0.000000 13 C 2.801231 2.730147 0.000000 14 H 2.624145 2.151255 1.068009 0.000000 15 O 4.175240 4.029974 1.383132 2.006280 0.000000 16 O 1.403402 2.075343 4.189434 3.994515 5.556225 17 C 5.051267 5.146891 2.434891 3.325264 1.436159 18 H 5.410507 5.557874 2.906727 3.814171 2.091800 19 H 4.849628 5.137953 2.639791 3.633506 2.101471 20 H 5.953055 5.953484 3.266419 4.001639 2.016104 21 C 2.361309 2.704325 5.028535 4.716777 6.406828 22 H 2.695058 3.197607 5.083882 4.929973 6.435166 23 H 2.579378 2.475330 4.982823 4.469451 6.315881 24 H 3.260300 3.610564 6.016982 5.696655 7.398327 16 17 18 19 20 16 O 0.000000 17 C 6.358927 0.000000 18 H 6.703817 1.082172 0.000000 19 H 6.039103 1.083391 1.750799 0.000000 20 H 7.270352 1.078363 1.759915 1.773734 0.000000 21 C 1.450994 7.279304 7.475812 7.084847 8.229693 22 H 2.081191 7.179336 7.223911 6.990915 8.189140 23 H 2.104760 7.347083 7.551187 7.302196 8.246752 24 H 2.043516 8.249974 8.479531 7.987062 9.192215 21 22 23 24 21 C 0.000000 22 H 1.087454 0.000000 23 H 1.083450 1.771884 0.000000 24 H 1.078774 1.774609 1.768690 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814289 1.734325 0.136103 2 1 0 -1.326159 2.102187 -0.731577 3 1 0 -1.439757 1.627094 0.999614 4 6 0 0.548951 1.869365 0.263890 5 1 0 1.102664 2.351284 -0.521080 6 1 0 1.009771 1.904223 1.230504 7 6 0 0.684849 -0.944290 0.525311 8 1 0 1.145624 -1.359759 1.405132 9 6 0 -0.685227 -1.064632 0.347965 10 1 0 -1.247876 -1.608801 1.079420 11 6 0 1.430090 -0.034974 -0.175009 12 1 0 1.285294 0.179211 -1.215870 13 6 0 -1.329026 -0.291439 -0.585373 14 1 0 -0.841792 0.007269 -1.487604 15 8 0 -2.698867 -0.225544 -0.764949 16 8 0 2.747107 0.184439 0.257264 17 6 0 -3.570641 -0.533994 0.333879 18 1 0 -3.711810 -1.601471 0.441865 19 1 0 -3.196090 -0.150812 1.275484 20 1 0 -4.516753 -0.075617 0.093820 21 6 0 3.672970 -0.751781 -0.352370 22 1 0 3.500309 -1.745114 0.055103 23 1 0 3.557520 -0.779276 -1.429301 24 1 0 4.667065 -0.417056 -0.100403 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8119999 0.6636559 0.5833514 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 544.1557161062 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.099080515 A.U. after 13 cycles Convg = 0.4452D-08 -V/T = 2.0024 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 0.002927271 -0.001719620 -0.001748117 2 1 0.001562674 0.001624679 -0.000297245 3 1 -0.000762172 0.001680699 -0.000727804 4 6 0.000056562 -0.007020602 0.000478737 5 1 -0.001527527 0.000710567 -0.000516254 6 1 -0.001613438 -0.000234638 0.001550472 7 6 0.002845744 0.001999719 -0.005347861 8 1 0.001472525 -0.002293680 0.001200177 9 6 0.002912132 -0.001140413 0.000301382 10 1 0.000239578 -0.001556346 0.000649565 11 6 -0.002228402 0.005052773 -0.004785363 12 1 -0.000684248 -0.003669898 -0.000032375 13 6 0.000614613 -0.002928212 0.000927180 14 1 -0.001154552 -0.000940943 0.000445837 15 8 -0.002109913 0.003545220 -0.001439608 16 8 -0.000579385 0.002719328 0.010352589 17 6 -0.001535821 -0.003832924 -0.000926431 18 1 -0.000513592 0.000289672 0.002424546 19 1 0.003203733 0.001437789 0.000387059 20 1 -0.000420744 0.000117506 -0.001257357 21 6 -0.005640516 0.003811055 -0.004865624 22 1 0.002788118 0.002180813 0.003015591 23 1 0.000476286 0.000005378 0.000035708 24 1 -0.000328927 0.000162077 0.000175195 ------------------------------------------------------------------- Cartesian Forces: Max 0.010352589 RMS 0.002602602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018556084 RMS 0.002374591 Search for a saddle point. Step number 16 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07109 -0.00161 0.00234 0.00288 0.00670 Eigenvalues --- 0.00715 0.01088 0.01157 0.01784 0.01854 Eigenvalues --- 0.02124 0.02421 0.02525 0.02912 0.03240 Eigenvalues --- 0.03827 0.03910 0.04223 0.04447 0.04659 Eigenvalues --- 0.05794 0.06039 0.06252 0.06823 0.07128 Eigenvalues --- 0.07599 0.08369 0.09562 0.09947 0.10547 Eigenvalues --- 0.10862 0.10889 0.12339 0.12935 0.13961 Eigenvalues --- 0.14929 0.15060 0.16144 0.16605 0.19184 Eigenvalues --- 0.19929 0.22228 0.24732 0.31810 0.33280 Eigenvalues --- 0.35482 0.36746 0.38328 0.38972 0.39514 Eigenvalues --- 0.39844 0.39997 0.40094 0.40247 0.40290 Eigenvalues --- 0.40506 0.40526 0.40699 0.40788 0.41162 Eigenvalues --- 0.42502 0.43610 0.48535 0.51152 0.52155 Eigenvalues --- 1.19520 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.65562 -0.53797 0.15865 -0.15762 0.13367 D2 R3 D59 D46 D4 1 -0.12432 0.12356 -0.12048 -0.11721 0.10501 RFO step: Lambda0=1.020490435D-05 Lambda=-4.48539654D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09088754 RMS(Int)= 0.00975513 Iteration 2 RMS(Cart)= 0.01443800 RMS(Int)= 0.00250340 Iteration 3 RMS(Cart)= 0.00015864 RMS(Int)= 0.00249952 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00249952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02668 0.00057 0.00000 0.00064 0.00064 2.02732 R2 2.02506 0.00001 0.00000 0.00210 0.00210 2.02716 R3 2.60000 -0.00034 0.00000 -0.01058 -0.01262 2.58737 R4 4.17848 -0.00026 0.00000 0.03977 0.03459 4.21307 R5 6.13067 -0.00045 0.00000 -0.05934 -0.06160 6.06908 R6 2.03093 -0.00072 0.00000 -0.00272 -0.00272 2.02820 R7 2.02467 -0.00028 0.00000 -0.00185 -0.00185 2.02282 R8 4.05105 0.00064 0.00000 -0.00556 -0.00390 4.04715 R9 2.03443 -0.00247 0.00000 -0.00535 -0.00535 2.02908 R10 2.62056 0.00529 0.00000 0.01546 0.01732 2.63787 R11 2.58602 0.00248 0.00000 0.00463 0.00814 2.59415 R12 2.02450 0.00046 0.00000 0.00252 0.00252 2.02702 R13 2.59342 -0.00168 0.00000 -0.00042 -0.00201 2.59141 R14 2.02671 0.00004 0.00000 0.00355 0.00355 2.03026 R15 2.65204 0.00904 0.00000 0.00531 0.00531 2.65735 R16 2.01825 -0.00060 0.00000 -0.00230 -0.00230 2.01594 R17 2.61374 -0.00164 0.00000 -0.01985 -0.01894 2.59480 R18 2.71395 0.00126 0.00000 0.01581 0.02050 2.73445 R19 2.74198 0.00161 0.00000 -0.01395 -0.01395 2.72803 R20 2.04501 0.00086 0.00000 -0.00157 -0.00157 2.04344 R21 2.04731 0.00055 0.00000 0.00507 0.00945 2.05676 R22 2.03781 -0.00010 0.00000 -0.00098 -0.00098 2.03683 R23 2.05499 -0.00359 0.00000 -0.00927 -0.00927 2.04572 R24 2.04742 0.00026 0.00000 0.00303 0.00303 2.05046 R25 2.03859 0.00021 0.00000 -0.00022 -0.00022 2.03836 A1 1.99071 0.00070 0.00000 0.03354 0.03466 2.02537 A2 2.11108 0.00016 0.00000 0.00047 0.00269 2.11377 A3 1.50991 0.00142 0.00000 0.02120 0.02078 1.53069 A4 1.70424 0.00113 0.00000 -0.09606 -0.09837 1.60587 A5 2.10982 -0.00105 0.00000 -0.03890 -0.04182 2.06799 A6 1.60618 0.00093 0.00000 0.05241 0.04602 1.65220 A7 0.69249 0.00100 0.00000 0.08806 0.09365 0.78614 A8 1.92931 -0.00154 0.00000 -0.04825 -0.04385 1.88546 A9 2.42166 -0.00149 0.00000 0.08494 0.08469 2.50635 A10 0.94138 -0.00002 0.00000 0.00715 0.01089 0.95227 A11 2.07906 -0.00014 0.00000 0.02169 0.02068 2.09975 A12 2.10965 0.00043 0.00000 0.01640 0.01931 2.12896 A13 1.87660 0.00568 0.00000 0.06874 0.05886 1.93546 A14 2.00729 -0.00028 0.00000 -0.02387 -0.02591 1.98138 A15 1.60784 -0.00226 0.00000 -0.00643 -0.00247 1.60537 A16 1.60763 -0.00391 0.00000 -0.10378 -0.10087 1.50676 A17 2.08735 -0.00250 0.00000 -0.01986 -0.02119 2.06616 A18 2.02816 0.00090 0.00000 0.01834 0.01667 2.04483 A19 2.12970 0.00193 0.00000 0.01500 0.01646 2.14616 A20 2.06649 0.00000 0.00000 -0.00375 -0.00261 2.06389 A21 2.09619 0.00261 0.00000 0.02730 0.02386 2.12006 A22 2.09918 -0.00262 0.00000 -0.02229 -0.02019 2.07899 A23 1.83554 -0.00622 0.00000 -0.03946 -0.04203 1.79351 A24 1.53659 0.00187 0.00000 0.02652 0.02552 1.56211 A25 1.75563 0.00240 0.00000 0.02941 0.03060 1.78623 A26 2.16017 -0.00283 0.00000 -0.06949 -0.06852 2.09165 A27 2.04577 0.00475 0.00000 0.03795 0.03795 2.08373 A28 1.97622 -0.00102 0.00000 0.02414 0.02344 1.99967 A29 1.75692 -0.00236 0.00000 -0.04307 -0.04559 1.71133 A30 1.48389 0.00135 0.00000 0.01662 0.01759 1.50148 A31 1.80212 0.00072 0.00000 0.01451 0.01321 1.81534 A32 2.11541 -0.00032 0.00000 -0.01979 -0.02169 2.09372 A33 2.18921 0.00027 0.00000 0.01603 0.01805 2.20726 A34 1.90585 0.00031 0.00000 0.00989 0.01065 1.91649 A35 2.08474 0.00123 0.00000 0.01077 0.01209 2.09683 A36 1.94821 0.01856 0.00000 0.07197 0.07197 2.02018 A37 1.94700 -0.00183 0.00000 -0.00063 -0.00016 1.94684 A38 1.95969 -0.00173 0.00000 -0.03128 -0.02876 1.93093 A39 1.84518 0.00173 0.00000 0.00230 0.00039 1.84557 A40 1.88311 0.00193 0.00000 0.02384 0.02324 1.90634 A41 1.90398 0.00046 0.00000 0.00911 0.00908 1.91307 A42 1.92459 -0.00056 0.00000 -0.00322 -0.00416 1.92043 A43 1.72551 0.00121 0.00000 0.05007 0.04679 1.77230 A44 1.90777 0.00445 0.00000 0.02840 0.02838 1.93615 A45 1.94550 -0.00171 0.00000 -0.00720 -0.00721 1.93829 A46 1.86467 0.00007 0.00000 -0.00390 -0.00396 1.86071 A47 1.90959 -0.00159 0.00000 -0.01584 -0.01583 1.89376 A48 1.92008 -0.00079 0.00000 0.00149 0.00141 1.92149 A49 1.91583 -0.00037 0.00000 -0.00232 -0.00237 1.91347 D1 -0.00025 -0.00004 0.00000 -0.08972 -0.09016 -0.09042 D2 2.68327 -0.00007 0.00000 -0.06057 -0.05957 2.62370 D3 -1.79320 -0.00085 0.00000 -0.13573 -0.13723 -1.93043 D4 -2.72085 0.00031 0.00000 -0.08379 -0.08599 -2.80684 D5 -0.03733 0.00028 0.00000 -0.05464 -0.05539 -0.09272 D6 1.76939 -0.00050 0.00000 -0.12980 -0.13306 1.63633 D7 1.72009 0.00081 0.00000 -0.09484 -0.09200 1.62809 D8 -1.87958 0.00078 0.00000 -0.06569 -0.06140 -1.94098 D9 -0.07286 0.00000 0.00000 -0.14084 -0.13907 -0.21193 D10 2.73680 -0.00052 0.00000 -0.15986 -0.16418 2.57262 D11 -0.86287 -0.00056 0.00000 -0.13070 -0.13358 -0.99645 D12 0.94385 -0.00134 0.00000 -0.20586 -0.21125 0.73261 D13 3.07334 -0.00034 0.00000 0.11254 0.11032 -3.09953 D14 0.96412 -0.00021 0.00000 0.13037 0.13001 1.09413 D15 -0.93091 -0.00082 0.00000 0.11675 0.11501 -0.81590 D16 -1.22040 0.00033 0.00000 0.14372 0.14461 -1.07579 D17 2.95357 0.00046 0.00000 0.16155 0.16430 3.11787 D18 1.05855 -0.00015 0.00000 0.14792 0.14930 1.20785 D19 0.94690 -0.00084 0.00000 0.11125 0.10648 1.05339 D20 -1.16231 -0.00072 0.00000 0.12907 0.12617 -1.03614 D21 -3.05734 -0.00133 0.00000 0.11545 0.11117 -2.94617 D22 -1.42821 0.00001 0.00000 -0.02575 -0.02883 -1.45704 D23 2.74575 0.00014 0.00000 -0.00793 -0.00913 2.73662 D24 0.85073 -0.00047 0.00000 -0.02155 -0.02414 0.82659 D25 0.67036 0.00137 0.00000 0.15055 0.15247 0.82283 D26 2.74460 0.00054 0.00000 0.28593 0.27494 3.01953 D27 -2.12372 0.00180 0.00000 0.20511 0.21048 -1.91323 D28 -0.72585 0.00043 0.00000 0.04852 0.05216 -0.67369 D29 -0.80782 0.00188 0.00000 0.12990 0.12896 -0.67886 D30 1.36579 -0.00141 0.00000 0.05958 0.05933 1.42512 D31 -2.94044 -0.00199 0.00000 0.09044 0.09080 -2.84963 D32 -2.92827 0.00157 0.00000 0.09282 0.09185 -2.83642 D33 -0.75466 -0.00172 0.00000 0.02250 0.02221 -0.73244 D34 1.22230 -0.00231 0.00000 0.05336 0.05369 1.27599 D35 1.34547 0.00221 0.00000 0.12316 0.12117 1.46665 D36 -2.76409 -0.00108 0.00000 0.05284 0.05153 -2.71256 D37 -0.78714 -0.00167 0.00000 0.08370 0.08301 -0.70413 D38 -0.04377 0.00013 0.00000 -0.00558 -0.00456 -0.04833 D39 2.87811 -0.00022 0.00000 -0.00209 -0.00168 2.87643 D40 -2.88160 -0.00131 0.00000 -0.06106 -0.05795 -2.93955 D41 0.04029 -0.00165 0.00000 -0.05758 -0.05508 -0.01479 D42 -1.84667 -0.00196 0.00000 -0.04697 -0.04582 -1.89249 D43 2.72662 0.00116 0.00000 -0.02666 -0.02666 2.69995 D44 0.08547 -0.00077 0.00000 -0.01832 -0.01833 0.06714 D45 1.00081 -0.00114 0.00000 0.00050 0.00078 1.00159 D46 -0.70908 0.00198 0.00000 0.02081 0.01993 -0.68915 D47 2.93296 0.00005 0.00000 0.02914 0.02826 2.96122 D48 -1.02127 -0.00004 0.00000 -0.00134 -0.00044 -1.02171 D49 0.56033 0.00006 0.00000 -0.01166 -0.01043 0.54990 D50 -3.02584 0.00090 0.00000 0.00814 0.01241 -3.01343 D51 1.89648 -0.00005 0.00000 0.00472 0.00475 1.90123 D52 -2.80511 0.00006 0.00000 -0.00560 -0.00524 -2.81035 D53 -0.10810 0.00090 0.00000 0.01420 0.01760 -0.09050 D54 -2.77707 -0.00092 0.00000 -0.12304 -0.12376 -2.90082 D55 1.52873 0.00300 0.00000 -0.11057 -0.10994 1.41880 D56 -1.16387 0.00199 0.00000 -0.07584 -0.07575 -1.23962 D57 -1.54214 0.00047 0.00000 0.02541 0.02928 -1.51286 D58 0.44117 -0.00193 0.00000 -0.01096 -0.01075 0.43043 D59 -3.10053 -0.00131 0.00000 0.00009 0.00286 -3.09766 D60 -1.43285 -0.00025 0.00000 0.02934 0.02841 -1.40444 D61 0.68348 -0.00030 0.00000 0.03749 0.03789 0.72138 D62 2.78286 -0.00086 0.00000 0.01736 0.01734 2.80020 D63 -1.22394 0.00146 0.00000 0.04040 0.04048 -1.18346 D64 0.88926 0.00134 0.00000 0.03493 0.03488 0.92414 D65 2.98222 -0.00005 0.00000 0.02550 0.02547 3.00768 D66 0.19134 0.00018 0.00000 -0.03344 -0.03578 0.15556 D67 2.34393 -0.00191 0.00000 -0.03800 -0.03890 2.30502 D68 -1.86139 -0.00052 0.00000 -0.01447 -0.01602 -1.87741 Item Value Threshold Converged? Maximum Force 0.018556 0.000450 NO RMS Force 0.002375 0.000300 NO Maximum Displacement 0.457336 0.001800 NO RMS Displacement 0.090900 0.001200 NO Predicted change in Energy=-3.591079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452311 2.091219 -1.562007 2 1 0 2.377063 1.649407 -1.244886 3 1 0 1.029473 1.700273 -2.467053 4 6 0 1.100894 3.355046 -1.169713 5 1 0 1.709836 3.893600 -0.468943 6 1 0 0.488516 3.987859 -1.778283 7 6 0 -1.339337 2.304605 -0.326029 8 1 0 -2.258609 2.602028 -0.794430 9 6 0 -0.882642 1.001215 -0.528873 10 1 0 -1.491310 0.334282 -1.107932 11 6 0 -0.549967 3.300329 0.193506 12 1 0 0.131001 3.079558 0.994633 13 6 0 0.406367 0.639882 -0.231550 14 1 0 0.921934 1.117530 0.571001 15 8 0 1.003320 -0.563154 -0.517514 16 8 0 -1.007751 4.629627 0.164742 17 6 0 0.514311 -1.375195 -1.610806 18 1 0 -0.361503 -1.941057 -1.324370 19 1 0 0.274133 -0.754526 -2.472015 20 1 0 1.317631 -2.050971 -1.855249 21 6 0 -1.927562 4.998980 1.214284 22 1 0 -2.873098 4.484691 1.098605 23 1 0 -1.521588 4.757742 2.191184 24 1 0 -2.073384 6.064827 1.135528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072813 0.000000 3 H 1.072725 1.819967 0.000000 4 C 1.369178 2.131540 2.103917 0.000000 5 H 2.123602 2.466512 3.044014 1.073280 0.000000 6 H 2.138439 3.052782 2.449508 1.070428 1.793008 7 C 3.060470 3.883968 3.249687 2.787465 3.441335 8 H 3.823745 4.753929 3.797672 3.463255 4.186007 9 C 2.776235 3.399780 2.810944 3.144139 3.884640 10 H 3.458022 4.088107 3.172931 3.980999 4.829533 11 C 2.924533 3.655409 3.483301 2.141659 2.428481 12 H 3.042874 3.479306 3.833139 2.387673 2.301617 13 C 2.229460 2.435083 2.551502 2.955442 3.513128 14 H 2.403974 2.386994 3.095308 2.840527 3.067384 15 O 2.887603 2.704009 2.987389 3.973308 4.512670 16 O 3.934093 4.725011 4.433706 2.802091 2.885927 17 C 3.591413 3.570989 3.233737 4.786839 5.522077 18 H 4.427826 4.516359 4.061998 5.496475 6.250235 19 H 3.211617 3.421558 2.568385 4.389546 5.261048 20 H 4.154740 3.897145 3.811715 5.453619 6.116665 21 C 5.252276 5.983054 5.760014 4.190167 4.157617 22 H 5.613977 6.410536 5.974694 4.713171 4.879537 23 H 5.480955 6.055394 6.128231 4.487828 4.273771 24 H 5.957918 6.705876 6.454118 4.767923 4.647721 6 7 8 9 10 6 H 0.000000 7 C 2.878095 0.000000 8 H 3.230354 1.073741 0.000000 9 C 3.515841 1.395901 2.127535 0.000000 10 H 4.209240 2.125239 2.414477 1.072653 0.000000 11 C 2.332186 1.372767 2.093586 2.432783 3.373026 12 H 2.939709 2.122874 3.023081 2.769125 3.819583 13 C 3.688913 2.414066 3.356925 1.371316 2.112490 14 H 3.734404 2.706872 3.766163 2.116541 3.042374 15 O 4.750398 3.707931 4.553596 2.450354 2.716093 16 O 2.534961 2.399277 2.568232 3.696231 4.505942 17 C 5.365730 4.315969 4.916691 2.961314 2.682854 18 H 6.006714 4.469731 4.951714 3.092146 2.549603 19 H 4.797649 4.070236 4.527198 2.862963 2.482542 20 H 6.095967 5.326259 5.963658 3.989525 3.760061 21 C 3.976839 3.158833 3.144821 4.484704 5.228997 22 H 4.452390 3.022380 2.739635 4.329573 4.899392 23 H 4.515518 3.519583 3.755556 4.681716 5.518341 24 H 4.400843 4.100517 3.968630 5.461525 6.181510 11 12 13 14 15 11 C 0.000000 12 H 1.074366 0.000000 13 C 2.858886 2.744335 0.000000 14 H 2.659625 2.157451 1.066792 0.000000 15 O 4.224305 4.039416 1.373107 2.004043 0.000000 16 O 1.406210 2.094800 4.251452 4.027848 5.610246 17 C 5.123354 5.174946 2.444286 3.337681 1.447007 18 H 5.460000 5.552199 2.906050 3.820288 2.100566 19 H 4.921991 5.170913 2.642261 3.631004 2.094854 20 H 6.026751 5.987675 3.272229 4.010319 2.025321 21 C 2.413538 2.823137 5.151640 4.857889 6.521236 22 H 2.760228 3.318105 5.225588 5.100824 6.566521 23 H 2.656844 2.641796 5.152032 4.674071 6.482603 24 H 3.294033 3.713622 6.119485 5.810883 7.491915 16 17 18 19 20 16 O 0.000000 17 C 6.444155 0.000000 18 H 6.768233 1.081340 0.000000 19 H 6.130646 1.088392 1.768892 0.000000 20 H 7.356504 1.077844 1.764484 1.774840 0.000000 21 C 1.443610 7.387420 7.553901 7.179073 8.345963 22 H 2.091083 7.290659 7.312261 7.078403 8.306765 23 H 2.094495 7.497529 7.653681 7.440104 8.413879 24 H 2.034158 8.342208 8.548439 8.064042 9.290312 21 22 23 24 21 C 0.000000 22 H 1.082550 0.000000 23 H 1.085055 1.759223 0.000000 24 H 1.078655 1.771365 1.768434 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845681 1.724540 0.233061 2 1 0 -1.464029 2.152023 -0.532336 3 1 0 -1.318890 1.554665 1.180666 4 6 0 0.516658 1.856590 0.197776 5 1 0 0.994154 2.321199 -0.643690 6 1 0 1.107406 1.878678 1.090157 7 6 0 0.690553 -0.908385 0.505397 8 1 0 1.133138 -1.338161 1.384221 9 6 0 -0.686270 -1.045722 0.320905 10 1 0 -1.240934 -1.614267 1.041800 11 6 0 1.455907 -0.023764 -0.213052 12 1 0 1.265034 0.120366 -1.260456 13 6 0 -1.366177 -0.280374 -0.591496 14 1 0 -0.879377 0.042522 -1.484138 15 8 0 -2.728005 -0.227608 -0.759022 16 8 0 2.786033 0.213054 0.176958 17 6 0 -3.608660 -0.567457 0.337690 18 1 0 -3.718736 -1.638163 0.441464 19 1 0 -3.234840 -0.153361 1.272238 20 1 0 -4.562109 -0.127687 0.094208 21 6 0 3.751788 -0.766613 -0.260743 22 1 0 3.590129 -1.716437 0.232830 23 1 0 3.691781 -0.921129 -1.333062 24 1 0 4.724339 -0.376690 -0.004616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8642107 0.6468629 0.5701596 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 541.8673171115 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.099641720 A.U. after 15 cycles Convg = 0.4903D-08 -V/T = 2.0025 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 0.000991806 0.001635319 -0.002468098 2 1 -0.000911307 -0.000902555 0.000645095 3 1 0.002243199 -0.002092287 0.000483646 4 6 -0.000704258 0.006618217 0.000931543 5 1 0.002424145 -0.000173666 -0.000409932 6 1 0.000185014 -0.000949351 -0.002080197 7 6 0.001618755 0.000167450 -0.000347324 8 1 0.000054855 -0.000358942 -0.000795918 9 6 -0.000945057 0.000270288 -0.001546843 10 1 -0.000485790 0.000476574 -0.000144010 11 6 -0.008943538 -0.009352385 0.004739918 12 1 0.001748457 0.002485947 -0.001024470 13 6 -0.002648493 0.006459512 0.002542124 14 1 0.002642768 -0.000830271 0.000098493 15 8 -0.002040351 -0.005960908 -0.003927943 16 8 0.003339400 -0.002159195 -0.002538037 17 6 0.000721410 0.006531048 -0.000166103 18 1 -0.000600710 0.000880347 0.001456318 19 1 0.001412082 -0.003088866 0.002525830 20 1 -0.000318344 -0.000094617 -0.000103029 21 6 0.000375850 -0.000533107 0.002971888 22 1 -0.000070343 0.000136677 -0.000362796 23 1 0.000169576 0.000949322 -0.000089629 24 1 -0.000259128 -0.000114551 -0.000390528 ------------------------------------------------------------------- Cartesian Forces: Max 0.009352385 RMS 0.002637561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005109847 RMS 0.001363581 Search for a saddle point. Step number 17 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07082 -0.00057 0.00248 0.00319 0.00662 Eigenvalues --- 0.00708 0.01134 0.01176 0.01769 0.01831 Eigenvalues --- 0.02182 0.02438 0.02525 0.02906 0.03280 Eigenvalues --- 0.03805 0.03912 0.04220 0.04434 0.04692 Eigenvalues --- 0.05857 0.05967 0.06258 0.06888 0.07104 Eigenvalues --- 0.07589 0.08560 0.09543 0.09927 0.10555 Eigenvalues --- 0.10804 0.10873 0.12379 0.13045 0.13964 Eigenvalues --- 0.14994 0.15153 0.16164 0.16539 0.19114 Eigenvalues --- 0.19962 0.22239 0.24766 0.31820 0.33201 Eigenvalues --- 0.35699 0.36793 0.38340 0.38973 0.39514 Eigenvalues --- 0.39845 0.39997 0.40096 0.40245 0.40289 Eigenvalues --- 0.40507 0.40540 0.40700 0.40789 0.41161 Eigenvalues --- 0.42505 0.43581 0.48540 0.51038 0.52087 Eigenvalues --- 1.19667 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.65547 -0.53733 0.15864 -0.15491 0.13379 R3 D2 D59 D46 D10 1 0.12594 -0.12198 -0.12195 -0.11791 0.11065 RFO step: Lambda0=1.808150753D-04 Lambda=-2.63200606D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09081136 RMS(Int)= 0.02052303 Iteration 2 RMS(Cart)= 0.03753722 RMS(Int)= 0.00242022 Iteration 3 RMS(Cart)= 0.00237395 RMS(Int)= 0.00096337 Iteration 4 RMS(Cart)= 0.00000791 RMS(Int)= 0.00096335 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02732 -0.00022 0.00000 -0.00121 -0.00121 2.02611 R2 2.02716 -0.00053 0.00000 -0.00214 -0.00214 2.02502 R3 2.58737 0.00202 0.00000 0.02150 0.02154 2.60892 R4 4.21307 0.00074 0.00000 -0.10355 -0.10450 4.10857 R5 6.06908 -0.00029 0.00000 -0.07115 -0.07117 5.99790 R6 2.02820 0.00102 0.00000 0.00409 0.00409 2.03229 R7 2.02282 0.00052 0.00000 0.00204 0.00204 2.02486 R8 4.04715 0.00414 0.00000 0.03942 0.03968 4.08682 R9 2.02908 0.00020 0.00000 0.00445 0.00445 2.03352 R10 2.63787 -0.00502 0.00000 -0.02286 -0.02283 2.61504 R11 2.59415 -0.00308 0.00000 0.00187 0.00175 2.59591 R12 2.02702 0.00006 0.00000 -0.00120 -0.00120 2.02582 R13 2.59141 -0.00075 0.00000 0.00272 0.00286 2.59427 R14 2.03026 -0.00017 0.00000 -0.00245 -0.00245 2.02780 R15 2.65735 -0.00278 0.00000 -0.01148 -0.01148 2.64587 R16 2.01594 0.00098 0.00000 0.00231 0.00231 2.01825 R17 2.59480 0.00143 0.00000 0.02086 0.02035 2.61514 R18 2.73445 -0.00511 0.00000 -0.00471 -0.00408 2.73037 R19 2.72803 0.00152 0.00000 0.00933 0.00933 2.73736 R20 2.04344 0.00041 0.00000 0.00058 0.00058 2.04401 R21 2.05676 -0.00375 0.00000 -0.00512 -0.00396 2.05280 R22 2.03683 -0.00015 0.00000 0.00080 0.00080 2.03763 R23 2.04572 0.00004 0.00000 -0.00128 -0.00128 2.04444 R24 2.05046 -0.00023 0.00000 -0.00073 -0.00073 2.04972 R25 2.03836 -0.00005 0.00000 -0.00044 -0.00044 2.03792 A1 2.02537 -0.00089 0.00000 -0.01343 -0.01402 2.01135 A2 2.11377 0.00045 0.00000 0.00226 0.00168 2.11545 A3 1.53069 -0.00029 0.00000 -0.02156 -0.01925 1.51144 A4 1.60587 0.00000 0.00000 -0.10394 -0.10494 1.50093 A5 2.06799 0.00082 0.00000 0.01637 0.01752 2.08551 A6 1.65220 -0.00076 0.00000 0.00565 0.00296 1.65516 A7 0.78614 -0.00051 0.00000 0.00756 0.01222 0.79836 A8 1.88546 -0.00008 0.00000 0.00004 -0.00014 1.88533 A9 2.50635 -0.00081 0.00000 0.10985 0.11151 2.61786 A10 0.95227 -0.00081 0.00000 0.04818 0.04894 1.00121 A11 2.09975 -0.00087 0.00000 -0.02906 -0.02857 2.07117 A12 2.12896 -0.00034 0.00000 -0.01150 -0.01072 2.11824 A13 1.93546 -0.00395 0.00000 -0.05148 -0.05307 1.88239 A14 1.98138 0.00100 0.00000 0.02675 0.02472 2.00611 A15 1.60537 0.00265 0.00000 0.05999 0.05987 1.66524 A16 1.50676 0.00248 0.00000 0.03860 0.03912 1.54588 A17 2.06616 0.00004 0.00000 0.02365 0.02319 2.08935 A18 2.04483 0.00100 0.00000 -0.00024 -0.00061 2.04422 A19 2.14616 -0.00103 0.00000 -0.02245 -0.02173 2.12443 A20 2.06389 0.00006 0.00000 0.01927 0.01863 2.08252 A21 2.12006 -0.00116 0.00000 -0.03611 -0.03522 2.08484 A22 2.07899 0.00122 0.00000 0.01922 0.01883 2.09782 A23 1.79351 0.00288 0.00000 0.03324 0.03259 1.82610 A24 1.56211 -0.00139 0.00000 -0.03535 -0.03619 1.52592 A25 1.78623 -0.00353 0.00000 -0.02656 -0.02577 1.76046 A26 2.09165 0.00191 0.00000 0.04079 0.04132 2.13298 A27 2.08373 0.00007 0.00000 -0.01688 -0.01691 2.06682 A28 1.99967 -0.00108 0.00000 -0.00997 -0.01083 1.98884 A29 1.71133 0.00183 0.00000 0.02517 0.02339 1.73472 A30 1.50148 -0.00049 0.00000 0.02116 0.02119 1.52267 A31 1.81534 -0.00007 0.00000 -0.02033 -0.01984 1.79550 A32 2.09372 0.00186 0.00000 0.03278 0.03241 2.12613 A33 2.20726 -0.00242 0.00000 -0.01782 -0.01797 2.18929 A34 1.91649 0.00018 0.00000 -0.02329 -0.02279 1.89371 A35 2.09683 -0.00111 0.00000 -0.00217 -0.00324 2.09359 A36 2.02018 0.00003 0.00000 -0.00965 -0.00965 2.01053 A37 1.94684 -0.00167 0.00000 -0.00187 -0.00083 1.94601 A38 1.93093 0.00200 0.00000 0.04324 0.04208 1.97301 A39 1.84557 -0.00049 0.00000 -0.00848 -0.00903 1.83654 A40 1.90634 0.00035 0.00000 -0.02246 -0.02177 1.88458 A41 1.91307 0.00052 0.00000 -0.00685 -0.00700 1.90606 A42 1.92043 -0.00076 0.00000 -0.00321 -0.00363 1.91680 A43 1.77230 -0.00043 0.00000 -0.03462 -0.03674 1.73555 A44 1.93615 -0.00022 0.00000 -0.00268 -0.00269 1.93346 A45 1.93829 0.00057 0.00000 -0.00848 -0.00849 1.92980 A46 1.86071 -0.00053 0.00000 0.00265 0.00264 1.86335 A47 1.89376 0.00062 0.00000 0.00234 0.00232 1.89608 A48 1.92149 -0.00027 0.00000 0.00815 0.00814 1.92963 A49 1.91347 -0.00021 0.00000 -0.00188 -0.00189 1.91157 D1 -0.09042 0.00086 0.00000 -0.03177 -0.03210 -0.12252 D2 2.62370 0.00049 0.00000 -0.06400 -0.06430 2.55940 D3 -1.93043 0.00076 0.00000 -0.05605 -0.05610 -1.98653 D4 -2.80684 0.00005 0.00000 -0.04244 -0.04298 -2.84982 D5 -0.09272 -0.00032 0.00000 -0.07467 -0.07518 -0.16790 D6 1.63633 -0.00005 0.00000 -0.06672 -0.06698 1.56935 D7 1.62809 0.00064 0.00000 -0.05755 -0.05535 1.57274 D8 -1.94098 0.00027 0.00000 -0.08978 -0.08755 -2.02853 D9 -0.21193 0.00053 0.00000 -0.08183 -0.07935 -0.29128 D10 2.57262 -0.00044 0.00000 -0.03530 -0.03636 2.53626 D11 -0.99645 -0.00081 0.00000 -0.06753 -0.06856 -1.06500 D12 0.73261 -0.00055 0.00000 -0.05958 -0.06036 0.67225 D13 -3.09953 0.00122 0.00000 0.09958 0.10032 -2.99920 D14 1.09413 -0.00060 0.00000 0.06384 0.06394 1.15807 D15 -0.81590 -0.00067 0.00000 0.08306 0.08283 -0.73306 D16 -1.07579 0.00031 0.00000 0.08453 0.08490 -0.99089 D17 3.11787 -0.00151 0.00000 0.04880 0.04851 -3.11681 D18 1.20785 -0.00157 0.00000 0.06802 0.06741 1.27525 D19 1.05339 0.00085 0.00000 0.10490 0.10534 1.15873 D20 -1.03614 -0.00097 0.00000 0.06917 0.06896 -0.96719 D21 -2.94617 -0.00103 0.00000 0.08838 0.08785 -2.85831 D22 -1.45704 0.00150 0.00000 -0.01731 -0.01638 -1.47341 D23 2.73662 -0.00031 0.00000 -0.05304 -0.05276 2.68386 D24 0.82659 -0.00038 0.00000 -0.03383 -0.03387 0.79273 D25 0.82283 -0.00020 0.00000 0.13149 0.12823 0.95106 D26 3.01953 -0.00125 0.00000 0.23073 0.22990 -3.03375 D27 -1.91323 0.00076 0.00000 0.13226 0.13210 -1.78113 D28 -0.67369 0.00023 0.00000 0.07932 0.07975 -0.59393 D29 -0.67886 -0.00145 0.00000 0.05206 0.05129 -0.62757 D30 1.42512 0.00052 0.00000 0.08918 0.08821 1.51333 D31 -2.84963 -0.00124 0.00000 0.06807 0.06775 -2.78188 D32 -2.83642 -0.00059 0.00000 0.07065 0.07142 -2.76500 D33 -0.73244 0.00138 0.00000 0.10777 0.10834 -0.62410 D34 1.27599 -0.00038 0.00000 0.08666 0.08789 1.36388 D35 1.46665 -0.00147 0.00000 0.04676 0.04581 1.51245 D36 -2.71256 0.00050 0.00000 0.08388 0.08273 -2.62983 D37 -0.70413 -0.00126 0.00000 0.06276 0.06227 -0.64185 D38 -0.04833 -0.00030 0.00000 -0.02528 -0.02507 -0.07340 D39 2.87643 0.00044 0.00000 -0.01008 -0.01056 2.86588 D40 -2.93955 -0.00054 0.00000 -0.03009 -0.02926 -2.96881 D41 -0.01479 0.00020 0.00000 -0.01489 -0.01474 -0.02953 D42 -1.89249 0.00146 0.00000 -0.00766 -0.00790 -1.90039 D43 2.69995 0.00080 0.00000 0.00219 0.00219 2.70214 D44 0.06714 -0.00087 0.00000 -0.02536 -0.02548 0.04166 D45 1.00159 0.00157 0.00000 0.00035 -0.00052 1.00107 D46 -0.68915 0.00091 0.00000 0.01020 0.00957 -0.67958 D47 2.96122 -0.00076 0.00000 -0.01735 -0.01810 2.94312 D48 -1.02171 -0.00113 0.00000 -0.02602 -0.02555 -1.04725 D49 0.54990 -0.00039 0.00000 0.01775 0.01891 0.56881 D50 -3.01343 -0.00145 0.00000 -0.01220 -0.01058 -3.02401 D51 1.90123 -0.00052 0.00000 -0.01077 -0.01100 1.89022 D52 -2.81035 0.00022 0.00000 0.03300 0.03345 -2.77690 D53 -0.09050 -0.00084 0.00000 0.00305 0.00396 -0.08654 D54 -2.90082 0.00292 0.00000 0.12339 0.12333 -2.77749 D55 1.41880 0.00178 0.00000 0.10870 0.10864 1.52744 D56 -1.23962 -0.00062 0.00000 0.06812 0.06823 -1.17140 D57 -1.51286 -0.00031 0.00000 0.01152 0.01395 -1.49891 D58 0.43043 0.00076 0.00000 0.01778 0.01844 0.44886 D59 -3.09766 0.00020 0.00000 0.00171 0.00351 -3.09416 D60 -1.40444 0.00018 0.00000 0.09575 0.09597 -1.30848 D61 0.72138 0.00088 0.00000 0.09598 0.09725 0.81863 D62 2.80020 0.00075 0.00000 0.11017 0.11023 2.91043 D63 -1.18346 0.00008 0.00000 0.32756 0.32755 -0.85591 D64 0.92414 0.00111 0.00000 0.32299 0.32300 1.24715 D65 3.00768 0.00085 0.00000 0.31759 0.31759 -2.95791 D66 0.15556 -0.00092 0.00000 -0.08794 -0.08946 0.06610 D67 2.30502 -0.00145 0.00000 -0.07686 -0.07768 2.22735 D68 -1.87741 -0.00105 0.00000 -0.10135 -0.10162 -1.97903 Item Value Threshold Converged? Maximum Force 0.005110 0.000450 NO RMS Force 0.001364 0.000300 NO Maximum Displacement 0.618875 0.001800 NO RMS Displacement 0.118613 0.001200 NO Predicted change in Energy=-1.741888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408371 2.076399 -1.550277 2 1 0 2.310164 1.575168 -1.258578 3 1 0 0.954186 1.712990 -2.450258 4 6 0 1.130371 3.357804 -1.118173 5 1 0 1.779419 3.808498 -0.388660 6 1 0 0.594380 4.050547 -1.735387 7 6 0 -1.391852 2.285418 -0.374530 8 1 0 -2.300286 2.606504 -0.853729 9 6 0 -0.929711 0.996417 -0.574164 10 1 0 -1.518941 0.310844 -1.150380 11 6 0 -0.597411 3.259931 0.178848 12 1 0 0.080035 3.055813 0.985618 13 6 0 0.366086 0.685246 -0.244401 14 1 0 0.867902 1.156217 0.572311 15 8 0 0.995040 -0.518246 -0.511108 16 8 0 -1.039652 4.587492 0.130043 17 6 0 0.549494 -1.335787 -1.615962 18 1 0 -0.379700 -1.839767 -1.386699 19 1 0 0.407126 -0.770747 -2.532750 20 1 0 1.326331 -2.070344 -1.756020 21 6 0 -1.887027 4.996058 1.231549 22 1 0 -2.679524 4.277531 1.393137 23 1 0 -1.308482 5.085237 2.144695 24 1 0 -2.296280 5.958567 0.968709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072172 0.000000 3 H 1.071595 1.810462 0.000000 4 C 1.380578 2.142292 2.123889 0.000000 5 H 2.118300 2.454833 3.053252 1.075443 0.000000 6 H 2.143386 3.049387 2.470764 1.071509 1.810132 7 C 3.044228 3.871811 3.184371 2.839829 3.518087 8 H 3.810555 4.741709 3.733479 3.521902 4.278443 9 C 2.754231 3.361572 2.753593 3.180571 3.909168 10 H 3.441839 4.033890 3.126028 4.037804 4.867543 11 C 2.900652 3.654944 3.422379 2.162654 2.504459 12 H 3.025639 3.493164 3.791115 2.370725 2.311510 13 C 2.174161 2.366423 2.503582 2.913791 3.431184 14 H 2.375757 2.368078 3.074632 2.788120 2.964612 15 O 2.825403 2.582759 2.956414 3.925635 4.398972 16 O 3.888686 4.714195 4.346965 2.789118 2.970362 17 C 3.519234 3.420724 3.186671 4.755525 5.429794 18 H 4.308168 4.348973 3.941128 5.419148 6.128684 19 H 3.173954 3.278473 2.544607 4.423691 5.239255 20 H 4.152655 3.808562 3.864463 5.469008 6.052747 21 C 5.207938 5.959835 5.692691 4.160500 4.180695 22 H 5.497232 6.263493 5.878130 4.654877 4.824622 23 H 5.485181 6.082553 6.132317 4.424741 4.193219 24 H 5.927981 6.737531 6.346636 4.781316 4.803809 6 7 8 9 10 6 H 0.000000 7 C 2.985419 0.000000 8 H 3.352860 1.076094 0.000000 9 C 3.605412 1.383818 2.132841 0.000000 10 H 4.335174 2.125333 2.443063 1.072020 0.000000 11 C 2.389505 1.373695 2.095940 2.408515 3.363507 12 H 2.942432 2.147082 3.041546 2.773738 3.828063 13 C 3.687872 2.380721 3.342461 1.372830 2.124688 14 H 3.711795 2.697794 3.764882 2.138073 3.062570 15 O 4.746920 3.684622 4.554187 2.450071 2.723262 16 O 2.537361 2.382894 2.545844 3.661122 4.489868 17 C 5.387845 4.292215 4.923810 2.951706 2.684508 18 H 5.980486 4.366474 4.872579 3.001111 2.445168 19 H 4.890370 4.151432 4.642738 2.957374 2.605863 20 H 6.164535 5.316926 5.986601 3.986419 3.759312 21 C 3.981718 3.189397 3.198302 4.491568 5.268805 22 H 4.534052 2.958253 2.825697 4.206879 4.852942 23 H 4.443703 3.767284 4.014765 4.924846 5.804881 24 H 4.394154 4.014262 3.815446 5.373165 6.082070 11 12 13 14 15 11 C 0.000000 12 H 1.073068 0.000000 13 C 2.781451 2.685956 0.000000 14 H 2.593755 2.097623 1.068013 0.000000 15 O 4.157711 3.981371 1.383875 1.998446 0.000000 16 O 1.400135 2.081285 4.164592 3.950698 5.533499 17 C 5.065310 5.125892 2.449366 3.331668 1.444849 18 H 5.339031 5.459482 2.869971 3.790798 2.098330 19 H 4.960668 5.208499 2.712590 3.683328 2.120481 20 H 5.988016 5.945362 3.286388 4.005244 2.017070 21 C 2.405291 2.773872 5.083114 4.771646 6.461479 22 H 2.616334 3.045297 4.986159 4.795893 6.334670 23 H 2.775233 2.718455 5.279382 4.758806 6.615022 24 H 3.285221 3.751419 6.030567 5.764698 7.414294 16 17 18 19 20 16 O 0.000000 17 C 6.376454 0.000000 18 H 6.636694 1.081646 0.000000 19 H 6.155840 1.086297 1.753663 0.000000 20 H 7.313132 1.078270 1.760711 1.771214 0.000000 21 C 1.448546 7.357800 7.473671 7.258728 8.317769 22 H 2.093003 7.140769 7.101973 7.101065 8.140000 23 H 2.092568 7.669692 7.828733 7.688586 8.565055 24 H 2.040177 8.245397 8.368706 8.053092 9.220135 21 22 23 24 21 C 0.000000 22 H 1.081870 0.000000 23 H 1.084668 1.759825 0.000000 24 H 1.078423 1.775640 1.766748 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850855 1.674684 0.273528 2 1 0 -1.521299 2.083177 -0.456671 3 1 0 -1.288971 1.462791 1.228238 4 6 0 0.512990 1.867137 0.179264 5 1 0 0.907734 2.338852 -0.702915 6 1 0 1.124802 1.960776 1.053934 7 6 0 0.676759 -0.945266 0.537309 8 1 0 1.132653 -1.372758 1.413316 9 6 0 -0.687143 -1.073827 0.341874 10 1 0 -1.263720 -1.656989 1.032314 11 6 0 1.430025 -0.056290 -0.190257 12 1 0 1.259066 0.117101 -1.235333 13 6 0 -1.315950 -0.271225 -0.577415 14 1 0 -0.824888 0.057798 -1.466940 15 8 0 -2.683262 -0.200818 -0.778935 16 8 0 2.744915 0.195004 0.219979 17 6 0 -3.589055 -0.535921 0.295697 18 1 0 -3.638794 -1.604853 0.453392 19 1 0 -3.320145 -0.069931 1.239402 20 1 0 -4.554474 -0.179486 -0.026153 21 6 0 3.741324 -0.710427 -0.314484 22 1 0 3.433044 -1.739473 -0.186148 23 1 0 3.897193 -0.524534 -1.371675 24 1 0 4.656011 -0.519152 0.223807 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8790729 0.6568690 0.5802110 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 543.9140212126 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.098870481 A.U. after 15 cycles Convg = 0.7803D-08 -V/T = 2.0025 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 -0.000707245 0.001446167 0.002734517 2 1 0.000423945 0.000268856 0.000399161 3 1 0.002194252 0.001025155 -0.001708214 4 6 -0.002639909 -0.005451958 -0.001031772 5 1 -0.000795803 0.001194911 -0.000734740 6 1 -0.001640421 -0.000787918 0.001503264 7 6 -0.000801652 0.004569167 0.000621366 8 1 0.001758545 -0.001213688 0.000640005 9 6 -0.000133622 -0.000340549 0.001159619 10 1 0.000965959 0.000375644 -0.000772915 11 6 0.001599005 0.002190101 -0.002971543 12 1 -0.000619338 -0.001732876 0.000282294 13 6 0.007599432 -0.004193510 -0.003775221 14 1 -0.001583038 -0.000214392 0.000327235 15 8 -0.004122350 -0.002982751 -0.005398805 16 8 -0.004782844 0.003545463 0.001066838 17 6 -0.000431048 -0.000596201 0.001926581 18 1 -0.000536532 -0.000150348 0.002210789 19 1 0.002899216 0.002238917 0.003782126 20 1 -0.000387876 0.000024977 -0.000844395 21 6 0.003931889 -0.000055097 0.001496560 22 1 -0.001753087 0.000884573 -0.000791899 23 1 -0.000248235 0.000119712 0.000165915 24 1 -0.000189243 -0.000164355 -0.000286764 ------------------------------------------------------------------- Cartesian Forces: Max 0.007599432 RMS 0.002233634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005436403 RMS 0.001479750 Search for a saddle point. Step number 18 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07098 -0.00017 0.00242 0.00335 0.00674 Eigenvalues --- 0.00802 0.01128 0.01199 0.01737 0.01826 Eigenvalues --- 0.02173 0.02429 0.02524 0.02943 0.03258 Eigenvalues --- 0.03835 0.03978 0.04257 0.04401 0.04797 Eigenvalues --- 0.05880 0.05898 0.06256 0.06961 0.07070 Eigenvalues --- 0.07579 0.08662 0.09508 0.10085 0.10561 Eigenvalues --- 0.10792 0.10874 0.12412 0.13009 0.13982 Eigenvalues --- 0.14999 0.15165 0.16166 0.16550 0.19192 Eigenvalues --- 0.19956 0.22239 0.24749 0.31836 0.33232 Eigenvalues --- 0.35636 0.37001 0.38371 0.38977 0.39514 Eigenvalues --- 0.39854 0.39998 0.40099 0.40245 0.40289 Eigenvalues --- 0.40507 0.40545 0.40707 0.40790 0.41162 Eigenvalues --- 0.42530 0.43618 0.48626 0.50911 0.52076 Eigenvalues --- 1.19658 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.65567 -0.53846 0.15865 -0.15652 0.13174 R3 D2 D59 D46 D10 1 0.12448 -0.12277 -0.12148 -0.11817 0.11179 RFO step: Lambda0=1.358746881D-05 Lambda=-3.24572049D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.08206883 RMS(Int)= 0.00976774 Iteration 2 RMS(Cart)= 0.01194563 RMS(Int)= 0.00268861 Iteration 3 RMS(Cart)= 0.00014277 RMS(Int)= 0.00268640 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00268640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02611 0.00034 0.00000 0.00110 0.00110 2.02721 R2 2.02502 0.00016 0.00000 0.00020 0.00020 2.02522 R3 2.60892 -0.00129 0.00000 -0.00473 -0.00585 2.60307 R4 4.10857 -0.00130 0.00000 0.05620 0.05050 4.15907 R5 5.99790 -0.00080 0.00000 0.10660 0.10420 6.10210 R6 2.03229 -0.00048 0.00000 -0.00208 -0.00208 2.03021 R7 2.02486 -0.00055 0.00000 -0.00042 -0.00042 2.02444 R8 4.08682 -0.00166 0.00000 -0.02760 -0.02530 4.06153 R9 2.03352 -0.00213 0.00000 -0.00214 -0.00214 2.03138 R10 2.61504 0.00544 0.00000 0.00508 0.00623 2.62127 R11 2.59591 -0.00058 0.00000 -0.00774 -0.00557 2.59033 R12 2.02582 -0.00036 0.00000 -0.00003 -0.00003 2.02579 R13 2.59427 0.00182 0.00000 0.00175 0.00072 2.59500 R14 2.02780 0.00015 0.00000 0.00053 0.00053 2.02834 R15 2.64587 0.00501 0.00000 0.00333 0.00333 2.64920 R16 2.01825 -0.00059 0.00000 -0.00055 -0.00055 2.01770 R17 2.61514 -0.00008 0.00000 -0.00679 -0.00606 2.60908 R18 2.73037 -0.00506 0.00000 -0.01353 -0.00848 2.72189 R19 2.73736 -0.00035 0.00000 -0.00312 -0.00312 2.73423 R20 2.04401 0.00100 0.00000 0.00042 0.00042 2.04444 R21 2.05280 -0.00068 0.00000 -0.01012 -0.00507 2.04773 R22 2.03763 -0.00019 0.00000 -0.00018 -0.00018 2.03746 R23 2.04444 0.00058 0.00000 0.00105 0.00105 2.04549 R24 2.04972 0.00002 0.00000 -0.00014 -0.00014 2.04959 R25 2.03792 0.00000 0.00000 0.00020 0.00020 2.03812 A1 2.01135 0.00007 0.00000 -0.00501 -0.00390 2.00745 A2 2.11545 0.00141 0.00000 -0.00479 -0.00437 2.11108 A3 1.51144 -0.00046 0.00000 0.01812 0.02065 1.53209 A4 1.50093 0.00019 0.00000 0.15916 0.15613 1.65706 A5 2.08551 -0.00180 0.00000 0.00613 0.00494 2.09045 A6 1.65516 0.00038 0.00000 -0.01745 -0.02511 1.63005 A7 0.79836 0.00161 0.00000 -0.07667 -0.06766 0.73069 A8 1.88533 0.00100 0.00000 0.00722 0.01141 1.89674 A9 2.61786 -0.00181 0.00000 -0.15550 -0.15149 2.46637 A10 1.00121 -0.00209 0.00000 -0.04858 -0.04465 0.95656 A11 2.07117 -0.00006 0.00000 0.01778 0.01768 2.08885 A12 2.11824 0.00041 0.00000 -0.00646 -0.00517 2.11307 A13 1.88239 0.00356 0.00000 0.03389 0.02540 1.90780 A14 2.00611 -0.00027 0.00000 -0.00790 -0.00842 1.99768 A15 1.66524 -0.00129 0.00000 -0.05844 -0.05406 1.61118 A16 1.54588 -0.00276 0.00000 0.01169 0.01473 1.56060 A17 2.08935 -0.00152 0.00000 -0.00682 -0.00821 2.08114 A18 2.04422 -0.00016 0.00000 0.00503 0.00323 2.04745 A19 2.12443 0.00163 0.00000 0.00167 0.00440 2.12883 A20 2.08252 -0.00077 0.00000 -0.01123 -0.01180 2.07072 A21 2.08484 0.00239 0.00000 0.01987 0.01922 2.10406 A22 2.09782 -0.00168 0.00000 -0.00950 -0.00864 2.08917 A23 1.82610 -0.00366 0.00000 -0.01305 -0.01524 1.81086 A24 1.52592 0.00078 0.00000 0.01293 0.01281 1.53873 A25 1.76046 0.00239 0.00000 0.00347 0.00538 1.76584 A26 2.13298 -0.00094 0.00000 -0.01831 -0.01697 2.11601 A27 2.06682 0.00161 0.00000 0.01498 0.01413 2.08095 A28 1.98884 -0.00043 0.00000 0.00139 0.00121 1.99005 A29 1.73472 -0.00301 0.00000 0.01781 0.01477 1.74949 A30 1.52267 0.00074 0.00000 -0.01748 -0.01634 1.50633 A31 1.79550 0.00324 0.00000 0.00331 0.00226 1.79776 A32 2.12613 -0.00138 0.00000 -0.00494 -0.00545 2.12069 A33 2.18929 0.00014 0.00000 -0.00515 -0.00452 2.18478 A34 1.89371 0.00098 0.00000 0.00730 0.00857 1.90228 A35 2.09359 0.00030 0.00000 -0.00288 -0.00301 2.09058 A36 2.01053 0.00325 0.00000 0.00294 0.00294 2.01347 A37 1.94601 -0.00076 0.00000 -0.00331 -0.00212 1.94389 A38 1.97301 -0.00251 0.00000 -0.01540 -0.01448 1.95853 A39 1.83654 0.00099 0.00000 0.00814 0.00643 1.84297 A40 1.88458 0.00211 0.00000 0.00543 0.00507 1.88965 A41 1.90606 0.00007 0.00000 0.00241 0.00243 1.90850 A42 1.91680 0.00010 0.00000 0.00321 0.00305 1.91985 A43 1.73555 0.00297 0.00000 -0.00053 -0.00596 1.72959 A44 1.93346 0.00071 0.00000 0.00027 0.00026 1.93372 A45 1.92980 0.00097 0.00000 0.00504 0.00503 1.93483 A46 1.86335 -0.00099 0.00000 -0.00277 -0.00278 1.86057 A47 1.89608 0.00058 0.00000 0.00137 0.00136 1.89745 A48 1.92963 -0.00132 0.00000 -0.00521 -0.00522 1.92441 A49 1.91157 0.00001 0.00000 0.00126 0.00126 1.91284 D1 -0.12252 -0.00001 0.00000 0.06606 0.06501 -0.05751 D2 2.55940 0.00012 0.00000 0.07267 0.07327 2.63267 D3 -1.98653 -0.00075 0.00000 0.10725 0.10664 -1.87990 D4 -2.84982 0.00089 0.00000 0.07741 0.07505 -2.77477 D5 -0.16790 0.00103 0.00000 0.08401 0.08330 -0.08460 D6 1.56935 0.00015 0.00000 0.11860 0.11667 1.68602 D7 1.57274 0.00064 0.00000 0.09124 0.09628 1.66902 D8 -2.02853 0.00077 0.00000 0.09785 0.10454 -1.92399 D9 -0.29128 -0.00010 0.00000 0.13244 0.13791 -0.15337 D10 2.53626 -0.00051 0.00000 0.12560 0.11975 2.65602 D11 -1.06500 -0.00038 0.00000 0.13220 0.12801 -0.93699 D12 0.67225 -0.00125 0.00000 0.16679 0.16138 0.83363 D13 -2.99920 -0.00141 0.00000 -0.13864 -0.13885 -3.13806 D14 1.15807 0.00000 0.00000 -0.13156 -0.13116 1.02690 D15 -0.73306 -0.00125 0.00000 -0.13521 -0.13635 -0.86941 D16 -0.99089 -0.00138 0.00000 -0.14202 -0.14108 -1.13197 D17 -3.11681 0.00003 0.00000 -0.13495 -0.13339 3.03299 D18 1.27525 -0.00122 0.00000 -0.13860 -0.13857 1.13668 D19 1.15873 -0.00287 0.00000 -0.14078 -0.14334 1.01539 D20 -0.96719 -0.00146 0.00000 -0.13370 -0.13565 -1.10283 D21 -2.85831 -0.00272 0.00000 -0.13735 -0.14083 -2.99915 D22 -1.47341 -0.00083 0.00000 0.04034 0.03937 -1.43405 D23 2.68386 0.00059 0.00000 0.04742 0.04706 2.73091 D24 0.79273 -0.00067 0.00000 0.04377 0.04187 0.83460 D25 0.95106 0.00052 0.00000 -0.17673 -0.17885 0.77221 D26 -3.03375 -0.00117 0.00000 -0.32910 -0.33652 2.91291 D27 -1.78113 0.00056 0.00000 -0.22959 -0.22286 -2.00399 D28 -0.59393 0.00108 0.00000 -0.09920 -0.09592 -0.68985 D29 -0.62757 0.00053 0.00000 -0.11248 -0.11517 -0.74274 D30 1.51333 -0.00064 0.00000 -0.12938 -0.13100 1.38234 D31 -2.78188 -0.00084 0.00000 -0.12537 -0.12701 -2.90889 D32 -2.76500 0.00004 0.00000 -0.11692 -0.11813 -2.88313 D33 -0.62410 -0.00114 0.00000 -0.13381 -0.13396 -0.75806 D34 1.36388 -0.00133 0.00000 -0.12981 -0.12997 1.23391 D35 1.51245 0.00058 0.00000 -0.10910 -0.11003 1.40243 D36 -2.62983 -0.00059 0.00000 -0.12599 -0.12586 -2.75568 D37 -0.64185 -0.00079 0.00000 -0.12199 -0.12187 -0.76372 D38 -0.07340 0.00018 0.00000 0.01555 0.01732 -0.05608 D39 2.86588 -0.00033 0.00000 0.00967 0.00959 2.87546 D40 -2.96881 0.00049 0.00000 0.01544 0.01967 -2.94914 D41 -0.02953 -0.00002 0.00000 0.00956 0.01193 -0.01760 D42 -1.90039 -0.00105 0.00000 0.01846 0.01852 -1.88187 D43 2.70214 0.00072 0.00000 0.01732 0.01828 2.72042 D44 0.04166 0.00021 0.00000 0.02120 0.02156 0.06322 D45 1.00107 -0.00154 0.00000 0.01698 0.01467 1.01574 D46 -0.67958 0.00023 0.00000 0.01584 0.01443 -0.66515 D47 2.94312 -0.00028 0.00000 0.01972 0.01771 2.96083 D48 -1.04725 0.00104 0.00000 0.02576 0.02880 -1.01845 D49 0.56881 -0.00024 0.00000 0.01515 0.01748 0.58629 D50 -3.02401 -0.00077 0.00000 0.00883 0.01552 -3.00849 D51 1.89022 0.00063 0.00000 0.01967 0.02066 1.91089 D52 -2.77690 -0.00064 0.00000 0.00906 0.00934 -2.76757 D53 -0.08654 -0.00117 0.00000 0.00273 0.00738 -0.07915 D54 -2.77749 -0.00048 0.00000 -0.09033 -0.09116 -2.86865 D55 1.52744 0.00166 0.00000 -0.08337 -0.08245 1.44499 D56 -1.17140 0.00138 0.00000 -0.07408 -0.07417 -1.24556 D57 -1.49891 -0.00023 0.00000 -0.04543 -0.04044 -1.53935 D58 0.44886 -0.00140 0.00000 -0.02151 -0.02116 0.42771 D59 -3.09416 -0.00237 0.00000 -0.02939 -0.02555 -3.11971 D60 -1.30848 -0.00096 0.00000 -0.08339 -0.08456 -1.39303 D61 0.81863 -0.00060 0.00000 -0.08998 -0.08994 0.72870 D62 2.91043 -0.00124 0.00000 -0.08938 -0.09018 2.82025 D63 -0.85591 -0.00222 0.00000 -0.13321 -0.13321 -0.98913 D64 1.24715 -0.00039 0.00000 -0.12798 -0.12798 1.11917 D65 -2.95791 -0.00042 0.00000 -0.12533 -0.12534 -3.08325 D66 0.06610 -0.00114 0.00000 0.09252 0.08901 0.15510 D67 2.22735 -0.00228 0.00000 0.08183 0.08025 2.30759 D68 -1.97903 -0.00088 0.00000 0.08979 0.08798 -1.89105 Item Value Threshold Converged? Maximum Force 0.005436 0.000450 NO RMS Force 0.001480 0.000300 NO Maximum Displacement 0.318346 0.001800 NO RMS Displacement 0.085493 0.001200 NO Predicted change in Energy=-2.045568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481487 2.085736 -1.512096 2 1 0 2.391165 1.663759 -1.131022 3 1 0 1.122647 1.644218 -2.420303 4 6 0 1.098747 3.365554 -1.175886 5 1 0 1.690396 3.932593 -0.481173 6 1 0 0.508437 3.959589 -1.843952 7 6 0 -1.365013 2.295970 -0.348160 8 1 0 -2.281450 2.606023 -0.816724 9 6 0 -0.905954 1.002300 -0.547579 10 1 0 -1.506688 0.326996 -1.124008 11 6 0 -0.566003 3.276258 0.180575 12 1 0 0.131358 3.061610 0.967782 13 6 0 0.388074 0.664894 -0.235554 14 1 0 0.899683 1.115835 0.585989 15 8 0 0.988293 -0.543046 -0.530279 16 8 0 -1.007749 4.606519 0.156504 17 6 0 0.495815 -1.338215 -1.625640 18 1 0 -0.388582 -1.893701 -1.343299 19 1 0 0.255810 -0.735792 -2.493798 20 1 0 1.289949 -2.027649 -1.863327 21 6 0 -1.903834 4.981518 1.228842 22 1 0 -2.773371 4.337116 1.246066 23 1 0 -1.404403 4.917856 2.189500 24 1 0 -2.198779 6.001855 1.041377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072752 0.000000 3 H 1.071702 1.808802 0.000000 4 C 1.377483 2.137397 2.124181 0.000000 5 H 2.125400 2.461908 3.052741 1.074340 0.000000 6 H 2.137352 3.053484 2.463814 1.071287 1.804140 7 C 3.082452 3.888630 3.302577 2.810561 3.468682 8 H 3.861856 4.777026 3.883866 3.483047 4.200946 9 C 2.793564 3.413052 2.834498 3.162051 3.915617 10 H 3.488978 4.120709 3.213854 4.002976 4.861575 11 C 2.911133 3.614594 3.504236 2.149268 2.441316 12 H 2.987469 3.386103 3.804047 2.371399 2.299713 13 C 2.200887 2.410802 2.504357 2.946667 3.526220 14 H 2.383519 2.339416 3.060505 2.864448 3.114191 15 O 2.849158 2.683082 2.893849 3.963100 4.530640 16 O 3.915976 4.676557 4.466963 2.784346 2.853208 17 C 3.564811 3.584528 3.149493 4.763533 5.524331 18 H 4.400179 4.519688 3.995075 5.468084 6.245888 19 H 3.229093 3.489232 2.534019 4.389587 5.282283 20 H 4.132795 3.921153 3.717636 5.440200 6.131492 21 C 5.230554 5.918066 5.797709 4.172475 4.116174 22 H 5.547971 6.282501 5.989401 4.669377 4.803354 23 H 5.481886 6.001779 6.192978 4.472273 4.204881 24 H 5.949838 6.678771 6.481058 4.768649 4.661082 6 7 8 9 10 6 H 0.000000 7 C 2.918020 0.000000 8 H 3.266621 1.074960 0.000000 9 C 3.525144 1.387114 2.129872 0.000000 10 H 4.216015 2.121054 2.426653 1.072002 0.000000 11 C 2.391668 1.370746 2.094416 2.411776 3.359312 12 H 2.975635 2.134722 3.035402 2.759184 3.812728 13 C 3.668303 2.397166 3.351432 1.373212 2.119823 14 H 3.760933 2.719228 3.782574 2.134992 3.055647 15 O 4.714840 3.692050 4.548616 2.444702 2.708213 16 O 2.592136 2.391853 2.563489 3.673757 4.494772 17 C 5.302314 4.278076 4.891273 2.933459 2.652278 18 H 5.942752 4.415548 4.909964 3.047567 2.495946 19 H 4.746864 4.052458 4.518627 2.856296 2.472295 20 H 6.038059 5.295115 5.943163 3.966582 3.729896 21 C 4.038002 3.160607 3.157517 4.470528 5.230508 22 H 4.523384 2.948101 2.737475 4.222014 4.827297 23 H 4.565739 3.649049 3.892450 4.803294 5.662667 24 H 4.452527 4.044696 3.871828 5.402938 6.113257 11 12 13 14 15 11 C 0.000000 12 H 1.073350 0.000000 13 C 2.811166 2.694099 0.000000 14 H 2.641973 2.126530 1.067719 0.000000 15 O 4.184284 3.996507 1.380668 2.001448 0.000000 16 O 1.401896 2.083862 4.199815 4.000953 5.565418 17 C 5.067863 5.120266 2.440572 3.328179 1.440363 18 H 5.392787 5.492408 2.894253 3.799880 2.093098 19 H 4.891237 5.139872 2.660654 3.650778 2.104540 20 H 5.979426 5.937851 3.273043 4.004117 2.017935 21 C 2.407606 2.810019 5.102014 4.818347 6.479176 22 H 2.670798 3.184620 5.067065 4.929875 6.412604 23 H 2.726451 2.701260 5.213593 4.726036 6.553140 24 H 3.291780 3.752332 6.066756 5.803536 7.447366 16 17 18 19 20 16 O 0.000000 17 C 6.385656 0.000000 18 H 6.699675 1.081869 0.000000 19 H 6.095980 1.083611 1.754892 0.000000 20 H 7.305568 1.078176 1.762339 1.770828 0.000000 21 C 1.446893 7.337943 7.495368 7.156099 8.300012 22 H 2.092162 7.151479 7.156473 6.992633 8.166341 23 H 2.094597 7.569976 7.740147 7.526840 8.480860 24 H 2.036790 8.261383 8.444129 7.994896 9.223962 21 22 23 24 21 C 0.000000 22 H 1.082426 0.000000 23 H 1.084596 1.761079 0.000000 24 H 1.078528 1.772967 1.767562 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.849341 1.724574 0.199623 2 1 0 -1.422430 2.139211 -0.606877 3 1 0 -1.394383 1.567131 1.108845 4 6 0 0.520881 1.860437 0.238281 5 1 0 1.030894 2.342184 -0.575361 6 1 0 1.047602 1.888468 1.170716 7 6 0 0.682160 -0.931673 0.516427 8 1 0 1.131586 -1.369760 1.389145 9 6 0 -0.684918 -1.061519 0.320662 10 1 0 -1.251479 -1.642349 1.021256 11 6 0 1.435552 -0.035326 -0.196248 12 1 0 1.244411 0.149804 -1.236090 13 6 0 -1.337682 -0.270056 -0.592134 14 1 0 -0.863899 0.048054 -1.494553 15 8 0 -2.707006 -0.211474 -0.758759 16 8 0 2.760553 0.206852 0.192384 17 6 0 -3.576432 -0.567379 0.333063 18 1 0 -3.675107 -1.640826 0.424792 19 1 0 -3.225244 -0.176335 1.280673 20 1 0 -4.536074 -0.139859 0.090620 21 6 0 3.732720 -0.750010 -0.290119 22 1 0 3.468829 -1.753924 0.016744 23 1 0 3.797285 -0.722578 -1.372444 24 1 0 4.681989 -0.466530 0.136202 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8456031 0.6560871 0.5770504 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 543.2397310748 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.100730112 A.U. after 13 cycles Convg = 0.6825D-08 -V/T = 2.0025 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 -0.000703623 0.001428319 0.001304629 2 1 0.000050767 0.000251299 0.000336157 3 1 0.000995493 0.000495203 -0.000659920 4 6 -0.001201669 -0.002345974 -0.000622988 5 1 0.000295463 0.000233201 -0.000800936 6 1 -0.000769057 -0.000421429 0.000605141 7 6 -0.000067072 0.002632721 -0.000508179 8 1 0.000843073 -0.000869766 0.000162517 9 6 0.000932983 -0.000546173 -0.000588790 10 1 0.000512863 0.000088165 -0.000524170 11 6 -0.000550194 -0.000426384 0.000937173 12 1 -0.000138254 -0.000315979 0.000074243 13 6 0.002159977 -0.001450031 -0.000516003 14 1 -0.000455431 0.000198844 -0.000032018 15 8 -0.002135800 -0.001263437 -0.002602571 16 8 -0.002158657 0.001626869 -0.000553619 17 6 -0.000371823 -0.001240812 0.000991791 18 1 -0.000424621 0.000042665 0.001764476 19 1 0.002417588 0.001406968 0.000936847 20 1 -0.000473065 -0.000167693 -0.000700449 21 6 0.002022941 -0.000159026 0.001480803 22 1 -0.000641026 0.000655770 -0.000316650 23 1 -0.000087942 0.000239483 0.000087667 24 1 -0.000052916 -0.000092803 -0.000255151 ------------------------------------------------------------------- Cartesian Forces: Max 0.002632721 RMS 0.001042212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002547415 RMS 0.000764015 Search for a saddle point. Step number 19 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07085 -0.00016 0.00157 0.00278 0.00685 Eigenvalues --- 0.00896 0.01112 0.01199 0.01780 0.01876 Eigenvalues --- 0.02171 0.02436 0.02523 0.02958 0.03267 Eigenvalues --- 0.03842 0.04027 0.04284 0.04440 0.04848 Eigenvalues --- 0.05887 0.06026 0.06263 0.06970 0.07130 Eigenvalues --- 0.07593 0.08721 0.09567 0.10231 0.10565 Eigenvalues --- 0.10848 0.10880 0.12401 0.13076 0.14002 Eigenvalues --- 0.14998 0.15147 0.16163 0.16621 0.19186 Eigenvalues --- 0.19944 0.22238 0.24749 0.31839 0.33268 Eigenvalues --- 0.35683 0.36860 0.38383 0.38978 0.39516 Eigenvalues --- 0.39858 0.39998 0.40099 0.40247 0.40290 Eigenvalues --- 0.40508 0.40552 0.40708 0.40792 0.41164 Eigenvalues --- 0.42545 0.43671 0.48638 0.51108 0.52139 Eigenvalues --- 1.19697 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.65517 -0.54110 0.15817 -0.15481 0.13247 R3 D2 D59 D46 D4 1 0.12440 -0.12215 -0.12180 -0.11742 0.10898 RFO step: Lambda0=1.789324736D-06 Lambda=-2.27374759D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14115062 RMS(Int)= 0.02825173 Iteration 2 RMS(Cart)= 0.05416901 RMS(Int)= 0.00455503 Iteration 3 RMS(Cart)= 0.00462837 RMS(Int)= 0.00178680 Iteration 4 RMS(Cart)= 0.00003240 RMS(Int)= 0.00178668 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00178668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02721 0.00006 0.00000 0.00051 0.00051 2.02771 R2 2.02522 0.00002 0.00000 0.00204 0.00204 2.02727 R3 2.60307 -0.00114 0.00000 -0.00001 -0.00116 2.60191 R4 4.15907 -0.00044 0.00000 0.03584 0.03200 4.19108 R5 6.10210 -0.00020 0.00000 -0.05833 -0.05914 6.04297 R6 2.03021 -0.00023 0.00000 -0.00156 -0.00156 2.02865 R7 2.02444 -0.00019 0.00000 -0.00094 -0.00094 2.02350 R8 4.06153 -0.00020 0.00000 -0.04689 -0.04477 4.01676 R9 2.03138 -0.00104 0.00000 0.00233 0.00233 2.03371 R10 2.62127 0.00255 0.00000 0.00305 0.00419 2.62545 R11 2.59033 -0.00012 0.00000 0.00363 0.00394 2.59427 R12 2.02579 -0.00006 0.00000 -0.00068 -0.00068 2.02511 R13 2.59500 -0.00003 0.00000 -0.00019 0.00094 2.59594 R14 2.02834 0.00003 0.00000 -0.00104 -0.00104 2.02729 R15 2.64920 0.00244 0.00000 0.01697 0.01697 2.66617 R16 2.01770 -0.00016 0.00000 -0.00042 -0.00042 2.01728 R17 2.60908 0.00032 0.00000 -0.00659 -0.00678 2.60231 R18 2.72189 -0.00215 0.00000 -0.00692 -0.00503 2.71687 R19 2.73423 0.00014 0.00000 0.00634 0.00634 2.74057 R20 2.04444 0.00079 0.00000 0.00042 0.00042 2.04486 R21 2.04773 0.00022 0.00000 -0.00065 0.00131 2.04904 R22 2.03746 -0.00009 0.00000 -0.00127 -0.00127 2.03619 R23 2.04549 0.00012 0.00000 0.00788 0.00788 2.05337 R24 2.04959 0.00002 0.00000 -0.00100 -0.00100 2.04859 R25 2.03812 -0.00003 0.00000 0.00060 0.00060 2.03872 A1 2.00745 0.00006 0.00000 -0.00151 -0.00149 2.00596 A2 2.11108 0.00031 0.00000 0.00797 0.00785 2.11893 A3 1.53209 -0.00006 0.00000 0.01537 0.01704 1.54912 A4 1.65706 0.00010 0.00000 0.03623 0.03643 1.69349 A5 2.09045 -0.00053 0.00000 -0.01388 -0.01373 2.07671 A6 1.63005 -0.00004 0.00000 -0.01752 -0.01921 1.61084 A7 0.73069 0.00073 0.00000 -0.02552 -0.02503 0.70566 A8 1.89674 0.00050 0.00000 0.02010 0.01931 1.91604 A9 2.46637 -0.00050 0.00000 -0.03073 -0.03222 2.43416 A10 0.95656 -0.00095 0.00000 -0.00377 -0.00531 0.95125 A11 2.08885 -0.00044 0.00000 0.00075 0.00207 2.09092 A12 2.11307 0.00030 0.00000 -0.00300 -0.00349 2.10959 A13 1.90780 0.00147 0.00000 0.02165 0.01503 1.92283 A14 1.99768 0.00005 0.00000 -0.00287 -0.00323 1.99445 A15 1.61118 -0.00027 0.00000 -0.01915 -0.01717 1.59402 A16 1.56060 -0.00110 0.00000 0.00744 0.01122 1.57182 A17 2.08114 -0.00094 0.00000 0.00439 0.00540 2.08654 A18 2.04745 0.00033 0.00000 -0.02528 -0.02488 2.02256 A19 2.12883 0.00060 0.00000 0.01973 0.01800 2.14683 A20 2.07072 -0.00015 0.00000 -0.00982 -0.01073 2.05999 A21 2.10406 0.00105 0.00000 0.02216 0.02120 2.12526 A22 2.08917 -0.00088 0.00000 -0.00099 -0.00104 2.08814 A23 1.81086 -0.00214 0.00000 -0.06174 -0.06291 1.74795 A24 1.53873 0.00046 0.00000 0.04012 0.04033 1.57907 A25 1.76584 0.00054 0.00000 0.05422 0.05251 1.81835 A26 2.11601 -0.00010 0.00000 0.02271 0.02292 2.13892 A27 2.08095 0.00121 0.00000 -0.05777 -0.05594 2.02500 A28 1.99005 -0.00058 0.00000 0.02678 0.02471 2.01476 A29 1.74949 -0.00169 0.00000 -0.06196 -0.06301 1.68648 A30 1.50633 0.00037 0.00000 0.00175 -0.00102 1.50531 A31 1.79776 0.00174 0.00000 0.07578 0.07302 1.87078 A32 2.12069 -0.00031 0.00000 -0.04913 -0.05006 2.07063 A33 2.18478 -0.00024 0.00000 0.00655 0.00867 2.19345 A34 1.90228 0.00048 0.00000 0.03789 0.03784 1.94012 A35 2.09058 0.00031 0.00000 0.00426 0.00156 2.09214 A36 2.01347 0.00199 0.00000 -0.05822 -0.05822 1.95525 A37 1.94389 -0.00086 0.00000 -0.00075 0.00108 1.94496 A38 1.95853 -0.00162 0.00000 -0.05431 -0.05627 1.90225 A39 1.84297 0.00097 0.00000 0.01602 0.01505 1.85802 A40 1.88965 0.00151 0.00000 0.03978 0.03787 1.92751 A41 1.90850 0.00010 0.00000 0.00537 0.00522 1.91372 A42 1.91985 -0.00010 0.00000 -0.00645 -0.00378 1.91607 A43 1.72959 0.00180 0.00000 0.10408 0.09939 1.82899 A44 1.93372 0.00051 0.00000 -0.01446 -0.01447 1.91925 A45 1.93483 0.00053 0.00000 -0.00044 -0.00045 1.93439 A46 1.86057 -0.00070 0.00000 0.00398 0.00397 1.86454 A47 1.89745 0.00031 0.00000 0.00952 0.00952 1.90696 A48 1.92441 -0.00063 0.00000 0.00094 0.00094 1.92535 A49 1.91284 -0.00004 0.00000 0.00032 0.00031 1.91315 D1 -0.05751 0.00026 0.00000 0.09788 0.09802 0.04052 D2 2.63267 0.00006 0.00000 0.08410 0.08552 2.71819 D3 -1.87990 -0.00017 0.00000 0.10690 0.10840 -1.77150 D4 -2.77477 0.00069 0.00000 0.11845 0.11801 -2.65676 D5 -0.08460 0.00049 0.00000 0.10467 0.10551 0.02091 D6 1.68602 0.00025 0.00000 0.12747 0.12838 1.81441 D7 1.66902 0.00066 0.00000 0.13376 0.13611 1.80513 D8 -1.92399 0.00046 0.00000 0.11998 0.12360 -1.80039 D9 -0.15337 0.00022 0.00000 0.14278 0.14648 -0.00689 D10 2.65602 -0.00007 0.00000 0.16602 0.16259 2.81861 D11 -0.93699 -0.00027 0.00000 0.15224 0.15009 -0.78690 D12 0.83363 -0.00050 0.00000 0.17505 0.17297 1.00659 D13 -3.13806 -0.00038 0.00000 -0.09321 -0.09244 3.05269 D14 1.02690 -0.00008 0.00000 -0.04142 -0.04102 0.98589 D15 -0.86941 -0.00067 0.00000 -0.08145 -0.08204 -0.95145 D16 -1.13197 -0.00032 0.00000 -0.09373 -0.09304 -1.22501 D17 3.03299 -0.00002 0.00000 -0.04194 -0.04162 2.99138 D18 1.13668 -0.00061 0.00000 -0.08197 -0.08264 1.05404 D19 1.01539 -0.00077 0.00000 -0.11082 -0.11121 0.90418 D20 -1.10283 -0.00046 0.00000 -0.05903 -0.05979 -1.16262 D21 -2.99915 -0.00105 0.00000 -0.09905 -0.10081 -3.09996 D22 -1.43405 -0.00010 0.00000 -0.05913 -0.05906 -1.49311 D23 2.73091 0.00021 0.00000 -0.00734 -0.00764 2.72327 D24 0.83460 -0.00038 0.00000 -0.04737 -0.04866 0.78593 D25 0.77221 0.00034 0.00000 0.12106 0.12288 0.89509 D26 2.91291 -0.00013 0.00000 0.08824 0.08840 3.00132 D27 -2.00399 0.00055 0.00000 0.06329 0.06822 -1.93577 D28 -0.68985 0.00063 0.00000 0.12875 0.12916 -0.56069 D29 -0.74274 -0.00007 0.00000 -0.13200 -0.13099 -0.87373 D30 1.38234 -0.00030 0.00000 -0.10475 -0.10517 1.27717 D31 -2.90889 -0.00077 0.00000 -0.06642 -0.06501 -2.97389 D32 -2.88313 0.00013 0.00000 -0.13025 -0.12961 -3.01274 D33 -0.75806 -0.00010 0.00000 -0.10301 -0.10379 -0.86184 D34 1.23391 -0.00057 0.00000 -0.06467 -0.06363 1.17028 D35 1.40243 0.00012 0.00000 -0.12754 -0.12658 1.27584 D36 -2.75568 -0.00010 0.00000 -0.10029 -0.10076 -2.85645 D37 -0.76372 -0.00058 0.00000 -0.06196 -0.06060 -0.82432 D38 -0.05608 0.00001 0.00000 0.02457 0.02639 -0.02969 D39 2.87546 0.00001 0.00000 0.08555 0.08586 2.96132 D40 -2.94914 -0.00001 0.00000 0.03367 0.03696 -2.91218 D41 -0.01760 -0.00001 0.00000 0.09465 0.09642 0.07883 D42 -1.88187 -0.00014 0.00000 0.00608 0.00550 -1.87637 D43 2.72042 0.00069 0.00000 -0.01026 -0.00898 2.71145 D44 0.06322 -0.00039 0.00000 0.00256 0.00422 0.06744 D45 1.01574 -0.00030 0.00000 0.00101 -0.00087 1.01487 D46 -0.66515 0.00053 0.00000 -0.01533 -0.01535 -0.68050 D47 2.96083 -0.00054 0.00000 -0.00251 -0.00215 2.95868 D48 -1.01845 0.00001 0.00000 -0.05473 -0.05325 -1.07170 D49 0.58629 -0.00066 0.00000 -0.10093 -0.09879 0.48749 D50 -3.00849 -0.00073 0.00000 -0.10578 -0.10037 -3.10886 D51 1.91089 0.00010 0.00000 0.00588 0.00605 1.91694 D52 -2.76757 -0.00057 0.00000 -0.04032 -0.03949 -2.80706 D53 -0.07915 -0.00064 0.00000 -0.04517 -0.04107 -0.12022 D54 -2.86865 0.00040 0.00000 0.16077 0.15921 -2.70944 D55 1.44499 0.00212 0.00000 0.22535 0.22623 1.67122 D56 -1.24556 0.00104 0.00000 0.23626 0.23694 -1.00862 D57 -1.53935 -0.00009 0.00000 0.04876 0.04916 -1.49019 D58 0.42771 -0.00098 0.00000 0.03456 0.03277 0.46048 D59 -3.11971 -0.00120 0.00000 0.01174 0.01243 -3.10728 D60 -1.39303 -0.00036 0.00000 0.06707 0.06403 -1.32900 D61 0.72870 -0.00018 0.00000 0.07938 0.07393 0.80262 D62 2.82025 -0.00059 0.00000 0.05146 0.04800 2.86825 D63 -0.98913 -0.00098 0.00000 0.33270 0.33269 -0.65643 D64 1.11917 0.00010 0.00000 0.33473 0.33474 1.45390 D65 -3.08325 -0.00008 0.00000 0.33727 0.33727 -2.74598 D66 0.15510 -0.00068 0.00000 -0.10847 -0.11021 0.04490 D67 2.30759 -0.00178 0.00000 -0.11739 -0.12056 2.18703 D68 -1.89105 -0.00082 0.00000 -0.09060 -0.09287 -1.98392 Item Value Threshold Converged? Maximum Force 0.002547 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.819250 0.001800 NO RMS Displacement 0.174898 0.001200 NO Predicted change in Energy=-2.229155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519200 2.091090 -1.433758 2 1 0 2.405390 1.731248 -0.947392 3 1 0 1.279871 1.601370 -2.357748 4 6 0 1.045541 3.364656 -1.211376 5 1 0 1.588111 4.030864 -0.567777 6 1 0 0.431169 3.856890 -1.937218 7 6 0 -1.361165 2.338150 -0.446331 8 1 0 -2.256660 2.679021 -0.936314 9 6 0 -0.900473 1.048518 -0.680529 10 1 0 -1.475525 0.418368 -1.329101 11 6 0 -0.592454 3.311470 0.142222 12 1 0 0.075394 3.105938 0.956243 13 6 0 0.336951 0.633573 -0.251950 14 1 0 0.760949 1.096172 0.611634 15 8 0 0.887428 -0.609585 -0.470781 16 8 0 -1.115615 4.621190 0.103476 17 6 0 0.480527 -1.381848 -1.613161 18 1 0 -0.494469 -1.826546 -1.463004 19 1 0 0.473831 -0.741193 -2.487939 20 1 0 1.217847 -2.158039 -1.735227 21 6 0 -1.830307 4.957617 1.319721 22 1 0 -2.378569 4.091247 1.679594 23 1 0 -1.144576 5.292072 2.089861 24 1 0 -2.512359 5.755549 1.070687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073019 0.000000 3 H 1.072783 1.809078 0.000000 4 C 1.376872 2.141704 2.116189 0.000000 5 H 2.125416 2.469876 3.033389 1.073514 0.000000 6 H 2.134322 3.065233 2.446326 1.070792 1.801152 7 C 3.054922 3.847899 3.342369 2.726030 3.402683 8 H 3.853599 4.757426 3.960916 3.383827 4.092133 9 C 2.740279 3.386158 2.805817 3.071362 3.885891 10 H 3.431811 4.114712 3.170144 3.879465 4.797458 11 C 2.903811 3.559695 3.560884 2.125579 2.403433 12 H 2.970959 3.307942 3.833670 2.388869 2.338042 13 C 2.217823 2.442738 2.502022 2.980170 3.634107 14 H 2.397589 2.353310 3.056426 2.924103 3.269193 15 O 2.936002 2.830347 2.933084 4.045747 4.694052 16 O 3.963174 4.674780 4.573324 2.824591 2.847666 17 C 3.629370 3.720176 3.176940 4.796871 5.622901 18 H 4.404951 4.618759 3.962254 5.420657 6.280750 19 H 3.197800 3.495307 2.480777 4.337564 5.263190 20 H 4.270457 4.142161 3.811107 5.550160 6.308927 21 C 5.197867 5.787088 5.870382 4.149034 4.013365 22 H 5.374587 5.946168 5.990309 4.539843 4.559481 23 H 5.455078 5.874234 6.267412 4.405645 4.015129 24 H 5.996163 6.667226 6.587289 4.856216 4.740565 6 7 8 9 10 6 H 0.000000 7 C 2.782405 0.000000 8 H 3.100582 1.076191 0.000000 9 C 3.352535 1.389329 2.136167 0.000000 10 H 3.978533 2.116110 2.423841 1.071643 0.000000 11 C 2.381042 1.372830 2.081541 2.427498 3.363725 12 H 3.010419 2.149515 3.033563 2.804339 3.853722 13 C 3.638513 2.413910 3.373282 1.373710 2.119348 14 H 3.771865 2.676783 3.742662 2.105299 3.037711 15 O 4.723135 3.707547 4.573504 2.447425 2.716054 16 O 2.672290 2.361113 2.480961 3.664006 4.454832 17 C 5.248983 4.311810 4.943781 2.946802 2.673501 18 H 5.777813 4.373726 4.866503 3.007175 2.453577 19 H 4.631143 4.125254 4.643381 2.891108 2.547052 20 H 6.069517 5.341187 6.008961 3.985183 3.749276 21 C 4.115037 3.193844 3.234729 4.488501 5.267533 22 H 4.585944 2.937349 2.975268 4.124700 4.832988 23 H 4.556324 3.899338 4.150000 5.073697 5.962534 24 H 4.617007 3.912187 3.682181 5.274569 5.943022 11 12 13 14 15 11 C 0.000000 12 H 1.072797 0.000000 13 C 2.861869 2.764187 0.000000 14 H 2.638103 2.151255 1.067497 0.000000 15 O 4.235621 4.062130 1.377081 2.024160 0.000000 16 O 1.410875 2.107535 4.258799 4.025602 5.630538 17 C 5.124440 5.187117 2.436274 3.341995 1.437703 18 H 5.383824 5.523305 2.865327 3.797694 2.091684 19 H 4.947604 5.178953 2.628377 3.614651 2.063326 20 H 6.059499 6.021517 3.281644 4.038119 2.026256 21 C 2.372464 2.681889 5.085716 4.703908 6.448698 22 H 2.482292 2.741533 4.802127 4.468510 6.114627 23 H 2.832123 2.748199 5.420388 4.839603 6.746516 24 H 3.243703 3.705402 6.008542 5.712711 7.378997 16 17 18 19 20 16 O 0.000000 17 C 6.444453 0.000000 18 H 6.664307 1.082091 0.000000 19 H 6.164165 1.084307 1.779350 0.000000 20 H 7.401610 1.077504 1.765225 1.768499 0.000000 21 C 1.450248 7.357347 7.453381 7.230751 8.322050 22 H 2.088071 6.997959 6.960318 6.989778 7.978019 23 H 2.096818 7.803495 7.982494 7.744403 8.701523 24 H 2.042831 8.191632 8.244976 7.986789 9.187626 21 22 23 24 21 C 0.000000 22 H 1.086598 0.000000 23 H 1.084068 1.770039 0.000000 24 H 1.078846 1.777236 1.767585 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815397 1.754508 0.076496 2 1 0 -1.287096 2.134700 -0.809126 3 1 0 -1.451668 1.696084 0.938243 4 6 0 0.546775 1.841158 0.257481 5 1 0 1.153057 2.330447 -0.481066 6 1 0 0.972191 1.831389 1.240090 7 6 0 0.675064 -0.860159 0.600511 8 1 0 1.131892 -1.254861 1.491413 9 6 0 -0.700644 -0.959920 0.434044 10 1 0 -1.265354 -1.458021 1.196550 11 6 0 1.462153 -0.031279 -0.159826 12 1 0 1.301007 0.114020 -1.210451 13 6 0 -1.357344 -0.295602 -0.573183 14 1 0 -0.825805 -0.075580 -1.472408 15 8 0 -2.717221 -0.307683 -0.789841 16 8 0 2.793971 0.130007 0.276999 17 6 0 -3.615131 -0.543368 0.307976 18 1 0 -3.637361 -1.589657 0.583122 19 1 0 -3.307401 0.063669 1.152090 20 1 0 -4.592411 -0.235607 -0.025523 21 6 0 3.703789 -0.767238 -0.408860 22 1 0 3.225604 -1.729822 -0.568442 23 1 0 4.004564 -0.354455 -1.365075 24 1 0 4.569186 -0.879507 0.225484 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8383808 0.6475695 0.5758326 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.6050542515 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.097926644 A.U. after 14 cycles Convg = 0.9578D-08 -V/T = 2.0025 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 0.000696414 -0.003552931 -0.003446995 2 1 0.001434953 0.002177701 -0.000463141 3 1 0.001197986 -0.000724603 0.001009633 4 6 0.000054750 0.002968481 0.004421417 5 1 0.000355922 0.000542708 0.000222744 6 1 0.001810340 0.000117674 -0.001526601 7 6 0.000967879 -0.005202722 -0.001965268 8 1 0.002261220 -0.002160287 -0.000331530 9 6 -0.007738167 -0.002568522 0.003866474 10 1 -0.000132097 -0.000681889 -0.000425621 11 6 -0.002238063 -0.001635467 -0.009372052 12 1 0.000420643 0.001154671 0.000011355 13 6 -0.005733524 0.008804392 -0.000449061 14 1 0.004181765 -0.004286596 0.000920149 15 8 0.003228252 0.002213986 0.003151999 16 8 0.003496176 -0.005721637 0.007033159 17 6 0.000834429 0.005859945 -0.001913218 18 1 -0.000278120 0.001180479 -0.000729155 19 1 -0.002607252 -0.004435450 -0.001927251 20 1 0.000264876 -0.000141191 0.000935652 21 6 -0.001283883 0.002146658 0.000684958 22 1 -0.001089485 0.004376235 -0.000173134 23 1 -0.000036682 -0.000778923 -0.000191709 24 1 -0.000068333 0.000347288 0.000657195 ------------------------------------------------------------------- Cartesian Forces: Max 0.009372052 RMS 0.003021792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018980821 RMS 0.002416445 Search for a saddle point. Step number 20 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07106 -0.00099 0.00180 0.00427 0.00689 Eigenvalues --- 0.01032 0.01186 0.01255 0.01791 0.01880 Eigenvalues --- 0.02211 0.02439 0.02559 0.03012 0.03309 Eigenvalues --- 0.03851 0.04107 0.04299 0.04517 0.04906 Eigenvalues --- 0.05884 0.06064 0.06292 0.07039 0.07167 Eigenvalues --- 0.07670 0.08759 0.09613 0.10480 0.10575 Eigenvalues --- 0.10867 0.10941 0.12416 0.13119 0.14062 Eigenvalues --- 0.15024 0.15205 0.16165 0.16727 0.19379 Eigenvalues --- 0.19950 0.22243 0.24771 0.31902 0.33489 Eigenvalues --- 0.36029 0.37095 0.38415 0.38978 0.39517 Eigenvalues --- 0.39865 0.40002 0.40104 0.40247 0.40290 Eigenvalues --- 0.40509 0.40557 0.40711 0.40796 0.41188 Eigenvalues --- 0.42546 0.43649 0.48561 0.51084 0.52204 Eigenvalues --- 1.20156 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.65556 -0.53952 0.15776 -0.15456 0.13399 R3 D59 D2 D46 D4 1 0.12620 -0.12488 -0.12159 -0.11812 0.11020 RFO step: Lambda0=3.557354282D-08 Lambda=-6.17269940D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.08765212 RMS(Int)= 0.00520792 Iteration 2 RMS(Cart)= 0.00854653 RMS(Int)= 0.00154589 Iteration 3 RMS(Cart)= 0.00004830 RMS(Int)= 0.00154566 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00154566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02771 0.00024 0.00000 0.00202 0.00202 2.02973 R2 2.02727 -0.00081 0.00000 -0.00307 -0.00307 2.02419 R3 2.60191 0.00069 0.00000 0.00777 0.00620 2.60811 R4 4.19108 0.00119 0.00000 0.03674 0.03371 4.22479 R5 6.04297 -0.00017 0.00000 -0.00774 -0.00801 6.03496 R6 2.02865 0.00065 0.00000 -0.00031 -0.00031 2.02834 R7 2.02350 0.00005 0.00000 0.00114 0.00114 2.02464 R8 4.01676 0.00128 0.00000 -0.05123 -0.05081 3.96595 R9 2.03371 -0.00241 0.00000 -0.00427 -0.00427 2.02944 R10 2.62545 -0.00591 0.00000 -0.00594 -0.00420 2.62125 R11 2.59427 0.00307 0.00000 0.00456 0.00670 2.60097 R12 2.02511 0.00073 0.00000 0.00114 0.00114 2.02625 R13 2.59594 0.00020 0.00000 -0.00623 -0.00662 2.58932 R14 2.02729 0.00005 0.00000 0.00205 0.00205 2.02934 R15 2.66617 -0.00025 0.00000 -0.01285 -0.01285 2.65332 R16 2.01728 0.00055 0.00000 -0.00008 -0.00008 2.01719 R17 2.60231 -0.00243 0.00000 -0.00211 -0.00090 2.60140 R18 2.71687 0.00173 0.00000 0.01634 0.01714 2.73401 R19 2.74057 0.00345 0.00000 -0.00394 -0.00394 2.73663 R20 2.04486 -0.00034 0.00000 -0.00128 -0.00128 2.04357 R21 2.04904 -0.00203 0.00000 0.00730 0.00846 2.05750 R22 2.03619 0.00018 0.00000 0.00101 0.00101 2.03720 R23 2.05337 -0.00300 0.00000 -0.00286 -0.00286 2.05051 R24 2.04859 -0.00040 0.00000 -0.00159 -0.00159 2.04700 R25 2.03872 0.00015 0.00000 0.00061 0.00061 2.03934 A1 2.00596 0.00004 0.00000 0.00725 0.00913 2.01510 A2 2.11893 -0.00114 0.00000 -0.02740 -0.02632 2.09261 A3 1.54912 0.00121 0.00000 0.06953 0.06809 1.61721 A4 1.69349 0.00161 0.00000 0.10318 0.10160 1.79509 A5 2.07671 0.00100 0.00000 0.01498 0.01220 2.08891 A6 1.61084 0.00098 0.00000 -0.02460 -0.02421 1.58664 A7 0.70566 -0.00068 0.00000 -0.09301 -0.09308 0.61259 A8 1.91604 -0.00182 0.00000 -0.02984 -0.02876 1.88729 A9 2.43416 -0.00052 0.00000 -0.05482 -0.05683 2.37732 A10 0.95125 0.00146 0.00000 0.05481 0.05569 1.00694 A11 2.09092 -0.00048 0.00000 0.01244 0.01206 2.10298 A12 2.10959 0.00022 0.00000 -0.00869 -0.00760 2.10198 A13 1.92283 -0.00194 0.00000 -0.01402 -0.01916 1.90367 A14 1.99445 0.00004 0.00000 -0.00441 -0.00467 1.98978 A15 1.59402 0.00158 0.00000 -0.01132 -0.00715 1.58687 A16 1.57182 0.00106 0.00000 0.02696 0.02746 1.59928 A17 2.08654 -0.00149 0.00000 0.01346 0.01281 2.09934 A18 2.02256 0.00228 0.00000 0.02208 0.02059 2.04316 A19 2.14683 -0.00085 0.00000 -0.03078 -0.02901 2.11782 A20 2.05999 0.00176 0.00000 0.02808 0.02728 2.08727 A21 2.12526 -0.00310 0.00000 -0.04078 -0.04183 2.08344 A22 2.08814 0.00107 0.00000 0.00522 0.00555 2.09368 A23 1.74795 0.00387 0.00000 0.03055 0.02727 1.77522 A24 1.57907 -0.00095 0.00000 -0.00006 0.00163 1.58069 A25 1.81835 -0.00484 0.00000 -0.04339 -0.04279 1.77556 A26 2.13892 -0.00112 0.00000 -0.02529 -0.02446 2.11446 A27 2.02500 0.00411 0.00000 0.04143 0.04195 2.06695 A28 2.01476 -0.00242 0.00000 -0.01350 -0.01424 2.00052 A29 1.68648 0.00498 0.00000 0.07914 0.07754 1.76402 A30 1.50531 -0.00074 0.00000 -0.01958 -0.02272 1.48259 A31 1.87078 -0.00331 0.00000 -0.07765 -0.07817 1.79261 A32 2.07063 0.00318 0.00000 0.06640 0.06498 2.13560 A33 2.19345 -0.00170 0.00000 -0.01112 -0.00772 2.18573 A34 1.94012 -0.00182 0.00000 -0.04715 -0.04935 1.89077 A35 2.09214 -0.00166 0.00000 -0.00967 -0.00849 2.08365 A36 1.95525 0.01898 0.00000 0.05054 0.05054 2.00579 A37 1.94496 -0.00108 0.00000 -0.00694 -0.00630 1.93866 A38 1.90225 0.00481 0.00000 0.06851 0.06652 1.96877 A39 1.85802 -0.00178 0.00000 -0.01533 -0.01505 1.84297 A40 1.92751 -0.00150 0.00000 -0.03783 -0.03636 1.89115 A41 1.91372 0.00060 0.00000 -0.00399 -0.00437 1.90935 A42 1.91607 -0.00104 0.00000 -0.00302 -0.00396 1.91211 A43 1.82899 -0.00448 0.00000 -0.07225 -0.07566 1.75333 A44 1.91925 0.00400 0.00000 0.01203 0.01200 1.93125 A45 1.93439 -0.00085 0.00000 0.00256 0.00252 1.93690 A46 1.86454 0.00000 0.00000 -0.00422 -0.00422 1.86032 A47 1.90696 -0.00050 0.00000 0.00564 0.00557 1.91254 A48 1.92535 -0.00227 0.00000 -0.01669 -0.01669 1.90867 A49 1.91315 -0.00041 0.00000 0.00024 0.00023 1.91338 D1 0.04052 -0.00036 0.00000 0.05280 0.05286 0.09337 D2 2.71819 -0.00090 0.00000 0.05008 0.05117 2.76936 D3 -1.77150 -0.00079 0.00000 0.07018 0.06886 -1.70264 D4 -2.65676 -0.00012 0.00000 0.06404 0.06303 -2.59373 D5 0.02091 -0.00066 0.00000 0.06133 0.06134 0.08225 D6 1.81441 -0.00054 0.00000 0.08143 0.07903 1.89344 D7 1.80513 -0.00065 0.00000 0.10700 0.10617 1.91129 D8 -1.80039 -0.00119 0.00000 0.10428 0.10448 -1.69590 D9 -0.00689 -0.00108 0.00000 0.12438 0.12217 0.11528 D10 2.81861 -0.00031 0.00000 0.17527 0.17301 2.99162 D11 -0.78690 -0.00085 0.00000 0.17256 0.17133 -0.61558 D12 1.00659 -0.00073 0.00000 0.19265 0.18901 1.19561 D13 3.05269 0.00107 0.00000 -0.09489 -0.09598 2.95671 D14 0.98589 -0.00200 0.00000 -0.15893 -0.15884 0.82704 D15 -0.95145 0.00030 0.00000 -0.09977 -0.10094 -1.05238 D16 -1.22501 0.00114 0.00000 -0.08513 -0.08499 -1.30999 D17 2.99138 -0.00192 0.00000 -0.14917 -0.14785 2.84353 D18 1.05404 0.00037 0.00000 -0.09001 -0.08994 0.96410 D19 0.90418 0.00218 0.00000 -0.08786 -0.08904 0.81514 D20 -1.16262 -0.00089 0.00000 -0.15190 -0.15190 -1.31452 D21 -3.09996 0.00141 0.00000 -0.09274 -0.09399 3.08924 D22 -1.49311 0.00198 0.00000 -0.02563 -0.02632 -1.51943 D23 2.72327 -0.00109 0.00000 -0.08967 -0.08918 2.63409 D24 0.78593 0.00121 0.00000 -0.03050 -0.03127 0.75467 D25 0.89509 0.00019 0.00000 0.10956 0.11257 1.00766 D26 3.00132 -0.00146 0.00000 0.03961 0.03512 3.03644 D27 -1.93577 0.00042 0.00000 0.01562 0.01776 -1.91801 D28 -0.56069 -0.00044 0.00000 0.08719 0.08561 -0.47507 D29 -0.87373 0.00089 0.00000 -0.13357 -0.13463 -1.00835 D30 1.27717 0.00003 0.00000 -0.15559 -0.15571 1.12146 D31 -2.97389 -0.00342 0.00000 -0.17549 -0.17522 3.13408 D32 -3.01274 0.00122 0.00000 -0.13845 -0.13984 3.13061 D33 -0.86184 0.00036 0.00000 -0.16046 -0.16092 -1.02277 D34 1.17028 -0.00309 0.00000 -0.18037 -0.18043 0.98985 D35 1.27584 0.00114 0.00000 -0.13460 -0.13576 1.14008 D36 -2.85645 0.00027 0.00000 -0.15661 -0.15684 -3.01329 D37 -0.82432 -0.00317 0.00000 -0.17652 -0.17635 -1.00067 D38 -0.02969 0.00021 0.00000 0.03342 0.03508 0.00539 D39 2.96132 -0.00172 0.00000 -0.02307 -0.02145 2.93986 D40 -2.91218 0.00017 0.00000 0.00777 0.01078 -2.90140 D41 0.07883 -0.00176 0.00000 -0.04872 -0.04575 0.03308 D42 -1.87637 0.00109 0.00000 0.03750 0.03838 -1.83799 D43 2.71145 -0.00003 0.00000 0.02382 0.02540 2.73685 D44 0.06744 -0.00072 0.00000 0.02047 0.02118 0.08862 D45 1.01487 0.00064 0.00000 0.06146 0.06116 1.07603 D46 -0.68050 -0.00049 0.00000 0.04778 0.04818 -0.63232 D47 2.95868 -0.00118 0.00000 0.04443 0.04396 3.00264 D48 -1.07170 0.00093 0.00000 0.05195 0.05217 -1.01953 D49 0.48749 0.00314 0.00000 0.07995 0.08150 0.56899 D50 -3.10886 0.00186 0.00000 0.09211 0.09318 -3.01568 D51 1.91694 -0.00099 0.00000 -0.00360 -0.00276 1.91418 D52 -2.80706 0.00123 0.00000 0.02440 0.02656 -2.78049 D53 -0.12022 -0.00006 0.00000 0.03656 0.03825 -0.08197 D54 -2.70944 0.00316 0.00000 -0.12234 -0.12485 -2.83429 D55 1.67122 -0.00034 0.00000 -0.15070 -0.14874 1.52247 D56 -1.00862 -0.00119 0.00000 -0.14893 -0.14838 -1.15700 D57 -1.49019 -0.00062 0.00000 -0.02125 -0.01753 -1.50772 D58 0.46048 0.00223 0.00000 0.01131 0.01442 0.47490 D59 -3.10728 0.00214 0.00000 0.04735 0.04918 -3.05811 D60 -1.32900 0.00142 0.00000 0.17411 0.17557 -1.15343 D61 0.80262 0.00210 0.00000 0.16860 0.17113 0.97376 D62 2.86825 0.00240 0.00000 0.19232 0.19335 3.06160 D63 -0.65643 -0.00269 0.00000 -0.00300 -0.00306 -0.65949 D64 1.45390 -0.00123 0.00000 0.01368 0.01373 1.46763 D65 -2.74598 -0.00220 0.00000 0.01284 0.01285 -2.73312 D66 0.04490 0.00012 0.00000 -0.10249 -0.10178 -0.05689 D67 2.18703 0.00099 0.00000 -0.09018 -0.09014 2.09689 D68 -1.98392 0.00009 0.00000 -0.12147 -0.12041 -2.10433 Item Value Threshold Converged? Maximum Force 0.018981 0.000450 NO RMS Force 0.002416 0.000300 NO Maximum Displacement 0.347871 0.001800 NO RMS Displacement 0.089329 0.001200 NO Predicted change in Energy=-4.666623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543929 2.085424 -1.393232 2 1 0 2.435997 1.832271 -0.851206 3 1 0 1.374965 1.524032 -2.289708 4 6 0 0.991699 3.343256 -1.260135 5 1 0 1.492160 4.099869 -0.686416 6 1 0 0.335168 3.730204 -2.013209 7 6 0 -1.394377 2.313390 -0.412970 8 1 0 -2.297037 2.663429 -0.877733 9 6 0 -0.963898 1.010222 -0.614217 10 1 0 -1.535479 0.354653 -1.241306 11 6 0 -0.567213 3.262852 0.142661 12 1 0 0.129797 3.006878 0.918468 13 6 0 0.297076 0.650086 -0.217078 14 1 0 0.772762 1.081882 0.635406 15 8 0 0.897700 -0.560031 -0.481473 16 8 0 -1.001540 4.597900 0.163645 17 6 0 0.505190 -1.305401 -1.657702 18 1 0 -0.519451 -1.642460 -1.580538 19 1 0 0.608507 -0.729684 -2.576027 20 1 0 1.161594 -2.159884 -1.691721 21 6 0 -1.801463 4.961387 1.314806 22 1 0 -2.461048 4.146680 1.595169 23 1 0 -1.172528 5.225290 2.156338 24 1 0 -2.392472 5.815547 1.022011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074087 0.000000 3 H 1.071158 1.813860 0.000000 4 C 1.380150 2.129858 2.125204 0.000000 5 H 2.135476 2.461703 3.036317 1.073349 0.000000 6 H 2.133255 3.060373 2.454552 1.071393 1.798795 7 C 3.105886 3.885266 3.437221 2.733436 3.405639 8 H 3.918272 4.805532 4.095791 3.379968 4.056844 9 C 2.837625 3.505882 2.922593 3.112012 3.947576 10 H 3.535732 4.255367 3.307155 3.913915 4.847798 11 C 2.863953 3.471830 3.565385 2.098691 2.372547 12 H 2.862307 3.135283 3.747221 2.366925 2.371985 13 C 2.235660 2.524810 2.494278 2.970460 3.680965 14 H 2.391060 2.353604 3.019013 2.958855 3.372387 15 O 2.871820 2.868130 2.800146 3.981307 4.702133 16 O 3.900745 4.527172 4.595148 2.752141 2.681264 17 C 3.556208 3.771397 3.026818 4.690923 5.579825 18 H 4.264943 4.619562 3.757447 5.219540 6.149827 19 H 3.193564 3.588640 2.397638 4.297353 5.260803 20 H 4.272928 4.274092 3.738228 5.522651 6.348576 21 C 5.176513 5.695528 5.907421 4.129215 3.949057 22 H 5.405475 5.943256 6.056860 4.551891 4.564611 23 H 5.462357 5.794769 6.321104 4.460742 4.055661 24 H 5.936537 6.533723 6.601376 4.772109 4.577406 6 7 8 9 10 6 H 0.000000 7 C 2.749446 0.000000 8 H 3.058729 1.073931 0.000000 9 C 3.323109 1.387106 2.140046 0.000000 10 H 3.935670 2.131361 2.458171 1.072248 0.000000 11 C 2.383376 1.376373 2.095902 2.409267 3.363112 12 H 3.026567 2.139336 3.038720 2.744436 3.804216 13 C 3.565763 2.380329 3.349543 1.370208 2.120042 14 H 3.770977 2.704108 3.770219 2.140720 3.062497 15 O 4.590074 3.676256 4.555663 2.439029 2.708201 16 O 2.697847 2.388679 2.550482 3.671229 4.501568 17 C 5.051001 4.272396 4.920614 2.934142 2.663362 18 H 5.457390 4.216333 4.711097 2.857976 2.266242 19 H 4.503563 4.236822 4.779080 3.057520 2.748444 20 H 5.956465 5.308331 5.990748 3.965892 3.714832 21 C 4.142063 3.187917 3.214566 4.475975 5.275079 22 H 4.583958 2.920849 2.888283 4.118279 4.825115 23 H 4.679055 3.889694 4.127135 5.048396 5.949691 24 H 4.582710 3.914137 3.681573 5.273445 5.973140 11 12 13 14 15 11 C 0.000000 12 H 1.073882 0.000000 13 C 2.775420 2.621434 0.000000 14 H 2.606715 2.049180 1.067453 0.000000 15 O 4.141250 3.907985 1.376604 1.989700 0.000000 16 O 1.404077 2.093091 4.173318 3.966496 5.534216 17 C 5.025962 5.037194 2.437753 3.321003 1.446774 18 H 5.199402 5.318167 2.789535 3.741960 2.094735 19 H 4.971310 5.138341 2.750526 3.690807 2.121220 20 H 5.979950 5.879891 3.289057 4.009458 2.023331 21 C 2.404645 2.776141 5.033672 4.705187 6.402981 22 H 2.545102 2.910250 4.808083 4.557594 6.143839 23 H 2.876189 2.854773 5.359602 4.823403 6.686840 24 H 3.259000 3.776399 5.954074 5.707518 7.330327 16 17 18 19 20 16 O 0.000000 17 C 6.358970 0.000000 18 H 6.497436 1.081413 0.000000 19 H 6.203322 1.088782 1.759673 0.000000 20 H 7.334110 1.078037 1.762386 1.770134 0.000000 21 C 1.448161 7.309520 7.323754 7.303070 8.278370 22 H 2.093567 7.007491 6.882519 7.113366 7.981224 23 H 2.096111 7.746713 7.845811 7.812111 8.648496 24 H 2.038173 8.141573 8.118087 8.049335 9.143480 21 22 23 24 21 C 0.000000 22 H 1.085083 0.000000 23 H 1.083227 1.771608 0.000000 24 H 1.079171 1.765879 1.767305 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823372 1.753068 0.038530 2 1 0 -1.178443 2.165548 -0.887455 3 1 0 -1.545589 1.705073 0.828136 4 6 0 0.521384 1.806190 0.344514 5 1 0 1.205028 2.331731 -0.294639 6 1 0 0.850390 1.723988 1.360821 7 6 0 0.671542 -0.911354 0.597644 8 1 0 1.140404 -1.318869 1.473674 9 6 0 -0.693929 -1.058116 0.402681 10 1 0 -1.280576 -1.577141 1.134920 11 6 0 1.411278 -0.027702 -0.154921 12 1 0 1.192183 0.136608 -1.193296 13 6 0 -1.313142 -0.337404 -0.584548 14 1 0 -0.822779 -0.079753 -1.497026 15 8 0 -2.672744 -0.280724 -0.792650 16 8 0 2.750067 0.197684 0.203236 17 6 0 -3.570818 -0.486881 0.322751 18 1 0 -3.502379 -1.499872 0.695066 19 1 0 -3.380682 0.195791 1.149342 20 1 0 -4.561129 -0.314773 -0.066900 21 6 0 3.701127 -0.727307 -0.377323 22 1 0 3.286026 -1.729112 -0.415820 23 1 0 3.987428 -0.414438 -1.374081 24 1 0 4.567124 -0.723422 0.266605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8310365 0.6615331 0.5860883 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 544.3690658192 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.098860964 A.U. after 13 cycles Convg = 0.7919D-08 -V/T = 2.0025 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 -0.003259797 0.000307220 0.000327015 2 1 -0.000247056 -0.000815691 -0.000603913 3 1 0.000324017 -0.000978455 0.000783423 4 6 -0.003321712 -0.000260466 0.002341148 5 1 -0.000283677 -0.000287231 0.001243374 6 1 0.002474396 0.000581900 -0.001781997 7 6 -0.000962811 0.000322106 0.002150282 8 1 0.000740524 -0.001224993 -0.000687889 9 6 -0.000422061 0.005202090 -0.000115468 10 1 -0.000177456 0.001277404 0.000641984 11 6 -0.000126894 0.000182617 -0.002852052 12 1 -0.000735478 0.001375359 0.000102118 13 6 0.011456848 -0.000428679 -0.003796888 14 1 -0.002620042 0.000789776 0.000841798 15 8 -0.001249872 -0.007715312 -0.008874673 16 8 -0.001775463 -0.001542442 0.000846717 17 6 -0.000415276 0.000403532 0.001990233 18 1 -0.000091981 -0.001395083 0.000692522 19 1 0.001085905 0.001202232 0.005997164 20 1 0.000054875 0.000293049 0.000071465 21 6 -0.002001279 0.001044252 -0.000289139 22 1 0.000583462 0.001831845 0.000198389 23 1 0.000144983 -0.001150869 0.000169724 24 1 0.000825847 0.000985839 0.000604661 ------------------------------------------------------------------- Cartesian Forces: Max 0.011456848 RMS 0.002493134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006949979 RMS 0.001670984 Search for a saddle point. Step number 21 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07112 -0.00030 0.00202 0.00407 0.00692 Eigenvalues --- 0.01012 0.01171 0.01243 0.01794 0.01899 Eigenvalues --- 0.02252 0.02441 0.02554 0.03076 0.03412 Eigenvalues --- 0.03855 0.04207 0.04361 0.04589 0.04986 Eigenvalues --- 0.05893 0.06103 0.06299 0.07110 0.07185 Eigenvalues --- 0.07674 0.08754 0.09623 0.10567 0.10832 Eigenvalues --- 0.10868 0.11107 0.12443 0.13161 0.14160 Eigenvalues --- 0.15050 0.15182 0.16161 0.16801 0.19477 Eigenvalues --- 0.19908 0.22231 0.24736 0.31902 0.33680 Eigenvalues --- 0.36188 0.37400 0.38415 0.38980 0.39518 Eigenvalues --- 0.39863 0.40008 0.40112 0.40246 0.40288 Eigenvalues --- 0.40509 0.40562 0.40717 0.40806 0.41194 Eigenvalues --- 0.42553 0.43730 0.48531 0.51187 0.52283 Eigenvalues --- 1.20047 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.65651 -0.54187 0.16214 -0.15084 0.13861 R3 D59 D2 D10 D4 1 0.12435 -0.11875 -0.11689 0.11614 0.11434 RFO step: Lambda0=1.316218314D-04 Lambda=-3.72301032D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10550639 RMS(Int)= 0.00926884 Iteration 2 RMS(Cart)= 0.01171068 RMS(Int)= 0.00227105 Iteration 3 RMS(Cart)= 0.00012454 RMS(Int)= 0.00226948 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00226948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02973 -0.00032 0.00000 -0.00145 -0.00145 2.02828 R2 2.02419 -0.00019 0.00000 -0.00179 -0.00179 2.02240 R3 2.60811 0.00206 0.00000 -0.01189 -0.01429 2.59382 R4 4.22479 -0.00488 0.00000 -0.05341 -0.05878 4.16601 R5 6.03496 0.00007 0.00000 0.06277 0.06136 6.09632 R6 2.02834 0.00033 0.00000 0.00015 0.00015 2.02849 R7 2.02464 -0.00005 0.00000 0.00118 0.00118 2.02582 R8 3.96595 -0.00024 0.00000 0.07379 0.07538 4.04133 R9 2.02944 -0.00072 0.00000 0.00079 0.00079 2.03023 R10 2.62125 0.00144 0.00000 0.01484 0.01712 2.63837 R11 2.60097 -0.00061 0.00000 -0.01783 -0.01626 2.58471 R12 2.02625 -0.00106 0.00000 -0.00208 -0.00208 2.02418 R13 2.58932 0.00432 0.00000 0.01236 0.01328 2.60260 R14 2.02934 -0.00073 0.00000 -0.00549 -0.00549 2.02386 R15 2.65332 0.00182 0.00000 -0.01302 -0.01302 2.64030 R16 2.01719 -0.00018 0.00000 0.00140 0.00140 2.01859 R17 2.60140 0.00512 0.00000 0.03073 0.03286 2.63426 R18 2.73401 -0.00633 0.00000 -0.01575 -0.01312 2.72089 R19 2.73663 0.00147 0.00000 0.00413 0.00413 2.74075 R20 2.04357 0.00057 0.00000 0.00122 0.00122 2.04479 R21 2.05750 -0.00211 0.00000 -0.00703 -0.00432 2.05318 R22 2.03720 -0.00020 0.00000 -0.00019 -0.00019 2.03700 R23 2.05051 -0.00168 0.00000 -0.00495 -0.00495 2.04556 R24 2.04700 -0.00006 0.00000 -0.00006 -0.00006 2.04694 R25 2.03934 0.00016 0.00000 -0.00054 -0.00054 2.03880 A1 2.01510 -0.00049 0.00000 -0.01669 -0.01458 2.00052 A2 2.09261 0.00107 0.00000 0.00685 0.00654 2.09915 A3 1.61721 -0.00136 0.00000 -0.01349 -0.01268 1.60453 A4 1.79509 -0.00157 0.00000 0.08237 0.07977 1.87485 A5 2.08891 -0.00062 0.00000 0.01761 0.01593 2.10485 A6 1.58664 -0.00088 0.00000 -0.07443 -0.07883 1.50781 A7 0.61259 0.00092 0.00000 -0.09751 -0.09418 0.51841 A8 1.88729 0.00210 0.00000 0.06231 0.06425 1.95153 A9 2.37732 0.00047 0.00000 -0.07824 -0.07708 2.30024 A10 1.00694 -0.00182 0.00000 -0.01389 -0.01113 0.99581 A11 2.10298 0.00041 0.00000 0.00775 0.00799 2.11098 A12 2.10198 -0.00115 0.00000 -0.01916 -0.01898 2.08300 A13 1.90367 0.00146 0.00000 -0.03004 -0.03810 1.86556 A14 1.98978 0.00030 0.00000 0.00696 0.00714 1.99692 A15 1.58687 -0.00059 0.00000 -0.03817 -0.03504 1.55183 A16 1.59928 0.00009 0.00000 0.08263 0.08668 1.68597 A17 2.09934 -0.00183 0.00000 -0.02728 -0.02676 2.07258 A18 2.04316 0.00097 0.00000 0.00910 0.00907 2.05222 A19 2.11782 0.00069 0.00000 0.01056 0.00935 2.12717 A20 2.08727 -0.00288 0.00000 -0.04192 -0.04150 2.04576 A21 2.08344 0.00401 0.00000 0.05724 0.05560 2.13904 A22 2.09368 -0.00110 0.00000 -0.01631 -0.01523 2.07845 A23 1.77522 -0.00227 0.00000 -0.05135 -0.05169 1.72352 A24 1.58069 0.00031 0.00000 -0.03242 -0.03252 1.54817 A25 1.77556 0.00071 0.00000 0.03364 0.03385 1.80941 A26 2.11446 -0.00032 0.00000 -0.00340 -0.00636 2.10811 A27 2.06695 0.00210 0.00000 0.03549 0.03679 2.10374 A28 2.00052 -0.00124 0.00000 -0.00888 -0.00875 1.99178 A29 1.76402 -0.00333 0.00000 -0.02028 -0.02403 1.73999 A30 1.48259 0.00099 0.00000 0.01601 0.01717 1.49975 A31 1.79261 0.00309 0.00000 0.05956 0.05823 1.85084 A32 2.13560 -0.00220 0.00000 -0.03683 -0.03772 2.09789 A33 2.18573 0.00050 0.00000 -0.01547 -0.01274 2.17299 A34 1.89077 0.00154 0.00000 0.03218 0.03014 1.92091 A35 2.08365 0.00086 0.00000 0.01761 0.02053 2.10417 A36 2.00579 0.00695 0.00000 0.01849 0.01849 2.02428 A37 1.93866 0.00130 0.00000 0.01449 0.01454 1.95320 A38 1.96877 -0.00338 0.00000 -0.04160 -0.04108 1.92770 A39 1.84297 -0.00001 0.00000 0.00405 0.00364 1.84660 A40 1.89115 0.00144 0.00000 0.02775 0.02759 1.91874 A41 1.90935 -0.00054 0.00000 -0.00330 -0.00338 1.90597 A42 1.91211 0.00119 0.00000 -0.00191 -0.00214 1.90997 A43 1.75333 0.00347 0.00000 0.03669 0.03316 1.78648 A44 1.93125 0.00157 0.00000 0.00152 0.00151 1.93276 A45 1.93690 -0.00103 0.00000 -0.00262 -0.00263 1.93428 A46 1.86032 0.00043 0.00000 -0.00050 -0.00050 1.85982 A47 1.91254 -0.00084 0.00000 -0.00685 -0.00686 1.90568 A48 1.90867 0.00017 0.00000 0.00977 0.00976 1.91843 A49 1.91338 -0.00026 0.00000 -0.00088 -0.00089 1.91249 D1 0.09337 -0.00035 0.00000 0.03932 0.03939 0.13276 D2 2.76936 -0.00135 0.00000 0.03007 0.03177 2.80112 D3 -1.70264 -0.00081 0.00000 0.10413 0.10498 -1.59767 D4 -2.59373 -0.00011 0.00000 0.02434 0.02283 -2.57090 D5 0.08225 -0.00111 0.00000 0.01508 0.01521 0.09746 D6 1.89344 -0.00057 0.00000 0.08914 0.08842 1.98186 D7 1.91129 -0.00011 0.00000 0.06785 0.07159 1.98289 D8 -1.69590 -0.00111 0.00000 0.05860 0.06397 -1.63194 D9 0.11528 -0.00057 0.00000 0.13266 0.13718 0.25246 D10 2.99162 -0.00073 0.00000 0.12495 0.11990 3.11153 D11 -0.61558 -0.00173 0.00000 0.11569 0.11228 -0.50330 D12 1.19561 -0.00118 0.00000 0.18975 0.18549 1.38110 D13 2.95671 -0.00136 0.00000 -0.14458 -0.14517 2.81154 D14 0.82704 0.00078 0.00000 -0.10949 -0.10926 0.71779 D15 -1.05238 -0.00095 0.00000 -0.14458 -0.14472 -1.19711 D16 -1.30999 -0.00195 0.00000 -0.16623 -0.16231 -1.47230 D17 2.84353 0.00018 0.00000 -0.13113 -0.12639 2.71714 D18 0.96410 -0.00155 0.00000 -0.16623 -0.16186 0.80224 D19 0.81514 -0.00250 0.00000 -0.16290 -0.16495 0.65019 D20 -1.31452 -0.00037 0.00000 -0.12781 -0.12903 -1.44356 D21 3.08924 -0.00210 0.00000 -0.16290 -0.16450 2.92473 D22 -1.51943 -0.00216 0.00000 -0.03667 -0.03972 -1.55915 D23 2.63409 -0.00003 0.00000 -0.00157 -0.00381 2.63029 D24 0.75467 -0.00176 0.00000 -0.03666 -0.03927 0.71539 D25 1.00766 -0.00086 0.00000 -0.01468 -0.01111 0.99656 D26 3.03644 0.00016 0.00000 -0.12246 -0.13155 2.90489 D27 -1.91801 -0.00075 0.00000 -0.08707 -0.07976 -1.99777 D28 -0.47507 0.00028 0.00000 0.05965 0.06276 -0.41231 D29 -1.00835 0.00161 0.00000 -0.09531 -0.09335 -1.10171 D30 1.12146 0.00104 0.00000 -0.11421 -0.11194 1.00952 D31 3.13408 -0.00009 0.00000 -0.12725 -0.12563 3.00845 D32 3.13061 0.00106 0.00000 -0.08034 -0.08066 3.04995 D33 -1.02277 0.00048 0.00000 -0.09923 -0.09925 -1.12201 D34 0.98985 -0.00064 0.00000 -0.11228 -0.11294 0.87692 D35 1.14008 0.00077 0.00000 -0.08835 -0.08776 1.05233 D36 -3.01329 0.00020 0.00000 -0.10724 -0.10634 -3.11963 D37 -1.00067 -0.00092 0.00000 -0.12029 -0.12003 -1.12070 D38 0.00539 -0.00090 0.00000 -0.03089 -0.02951 -0.02413 D39 2.93986 -0.00086 0.00000 -0.03823 -0.03778 2.90209 D40 -2.90140 -0.00017 0.00000 0.00650 0.00800 -2.89340 D41 0.03308 -0.00012 0.00000 -0.00084 -0.00027 0.03281 D42 -1.83799 -0.00068 0.00000 0.03944 0.04043 -1.79756 D43 2.73685 0.00049 0.00000 0.11230 0.11287 2.84972 D44 0.08862 -0.00042 0.00000 0.06162 0.06195 0.15057 D45 1.07603 -0.00176 0.00000 -0.00152 -0.00129 1.07474 D46 -0.63232 -0.00059 0.00000 0.07134 0.07115 -0.56116 D47 3.00264 -0.00149 0.00000 0.02067 0.02023 3.02287 D48 -1.01953 0.00098 0.00000 0.04418 0.04488 -0.97465 D49 0.56899 -0.00041 0.00000 0.04288 0.04326 0.61225 D50 -3.01568 -0.00054 0.00000 -0.00959 -0.00514 -3.02082 D51 1.91418 0.00081 0.00000 0.03377 0.03353 1.94770 D52 -2.78049 -0.00058 0.00000 0.03247 0.03191 -2.74858 D53 -0.08197 -0.00071 0.00000 -0.02000 -0.01650 -0.09847 D54 -2.83429 -0.00003 0.00000 -0.16719 -0.16677 -3.00106 D55 1.52247 0.00138 0.00000 -0.14192 -0.14244 1.38003 D56 -1.15700 0.00035 0.00000 -0.18986 -0.18976 -1.34676 D57 -1.50772 -0.00041 0.00000 0.01235 0.01700 -1.49071 D58 0.47490 -0.00192 0.00000 0.02828 0.02796 0.50286 D59 -3.05811 -0.00282 0.00000 -0.03139 -0.02980 -3.08790 D60 -1.15343 -0.00170 0.00000 0.00172 0.00156 -1.15187 D61 0.97376 -0.00128 0.00000 0.01868 0.01822 0.99197 D62 3.06160 -0.00173 0.00000 -0.00436 -0.00437 3.05723 D63 -0.65949 -0.00106 0.00000 -0.16925 -0.16924 -0.82873 D64 1.46763 -0.00175 0.00000 -0.17869 -0.17869 1.28895 D65 -2.73312 -0.00237 0.00000 -0.18152 -0.18152 -2.91464 D66 -0.05689 -0.00133 0.00000 -0.05814 -0.05789 -0.11478 D67 2.09689 -0.00090 0.00000 -0.04765 -0.04784 2.04905 D68 -2.10433 -0.00001 0.00000 -0.03628 -0.03656 -2.14089 Item Value Threshold Converged? Maximum Force 0.006950 0.000450 NO RMS Force 0.001671 0.000300 NO Maximum Displacement 0.417483 0.001800 NO RMS Displacement 0.104533 0.001200 NO Predicted change in Energy=-2.188637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.552224 2.100654 -1.353908 2 1 0 2.425069 1.918338 -0.756482 3 1 0 1.438846 1.442484 -2.190151 4 6 0 0.960146 3.338977 -1.354104 5 1 0 1.422333 4.171953 -0.859344 6 1 0 0.307330 3.609083 -2.160390 7 6 0 -1.347560 2.343238 -0.345474 8 1 0 -2.255027 2.659449 -0.825834 9 6 0 -0.898374 1.037484 -0.551661 10 1 0 -1.502266 0.403397 -1.168594 11 6 0 -0.535151 3.312933 0.174600 12 1 0 0.228625 3.065976 0.883581 13 6 0 0.372459 0.628707 -0.213035 14 1 0 0.852647 1.028804 0.653209 15 8 0 0.909462 -0.619604 -0.523771 16 8 0 -0.965533 4.640657 0.238230 17 6 0 0.470360 -1.334772 -1.693745 18 1 0 -0.566058 -1.636202 -1.617420 19 1 0 0.615738 -0.730424 -2.584871 20 1 0 1.091918 -2.213590 -1.751080 21 6 0 -1.865677 4.965288 1.328117 22 1 0 -2.660371 4.233810 1.399736 23 1 0 -1.331866 5.004368 2.269831 24 1 0 -2.279234 5.936786 1.106392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073320 0.000000 3 H 1.070208 1.804018 0.000000 4 C 1.372589 2.126351 2.127161 0.000000 5 H 2.133482 2.468773 3.036662 1.073430 0.000000 6 H 2.115546 3.051950 2.444456 1.072019 1.803545 7 C 3.079697 3.818665 3.460961 2.708198 3.358655 8 H 3.884105 4.738919 4.121536 3.328387 3.976401 9 C 2.789151 3.444290 2.882928 3.065107 3.912191 10 H 3.499276 4.229520 3.282289 3.836081 4.780264 11 C 2.857113 3.402163 3.603789 2.138581 2.374595 12 H 2.773106 2.971741 3.680786 2.369996 2.384514 13 C 2.204555 2.484289 2.389226 2.998830 3.751605 14 H 2.380501 2.291508 2.932483 3.062313 3.534366 15 O 2.915831 2.965192 2.703567 4.045044 4.830596 16 O 3.914795 4.460567 4.680426 2.817470 2.669504 17 C 3.617743 3.909229 2.982873 4.711600 5.650353 18 H 4.303562 4.724702 3.718328 5.210666 6.185712 19 H 3.226031 3.692239 2.356871 4.265376 5.259405 20 H 4.356871 4.454138 3.698651 5.568299 6.455968 21 C 5.203982 5.660385 5.975636 4.221903 4.028073 22 H 5.466156 5.989356 6.122284 4.636000 4.666448 23 H 5.466353 5.726842 6.344706 4.599972 4.250913 24 H 5.953910 6.461322 6.700004 4.826616 4.547565 6 7 8 9 10 6 H 0.000000 7 C 2.763140 0.000000 8 H 3.041137 1.074351 0.000000 9 C 3.264177 1.396164 2.132240 0.000000 10 H 3.812443 2.112923 2.402895 1.071148 0.000000 11 C 2.499932 1.367770 2.094250 2.415999 3.347369 12 H 3.093044 2.125391 3.042349 2.728521 3.781102 13 C 3.560769 2.432206 3.376851 1.377238 2.116235 14 H 3.856365 2.750640 3.808439 2.125526 3.042321 15 O 4.574153 3.728857 4.566993 2.452548 2.697917 16 O 2.904773 2.400998 2.592337 3.689349 4.496845 17 C 4.968504 4.318614 4.912718 2.967388 2.681094 18 H 5.345151 4.250239 4.683144 2.897391 2.288644 19 H 4.371112 4.279817 4.777734 3.090628 2.788786 20 H 5.889536 5.356441 5.983697 3.996167 3.730643 21 C 4.327925 3.153490 3.179306 4.460592 5.213107 22 H 4.676754 2.888510 2.756098 4.138729 4.754954 23 H 4.925509 3.731177 3.991743 4.887217 5.746367 24 H 4.772879 3.986165 3.804605 5.353416 6.033045 11 12 13 14 15 11 C 0.000000 12 H 1.070979 0.000000 13 C 2.859911 2.676479 0.000000 14 H 2.715197 2.143023 1.068193 0.000000 15 O 4.247290 4.003458 1.393990 2.026267 0.000000 16 O 1.397186 2.078969 4.253188 4.064907 5.636187 17 C 5.109102 5.105646 2.461165 3.352734 1.439831 18 H 5.263670 5.384886 2.825406 3.777662 2.099214 19 H 5.028714 5.156808 2.744454 3.692719 2.084871 20 H 6.074376 5.963265 3.310869 4.043633 2.019992 21 C 2.414783 2.862010 5.117650 4.831221 6.505528 22 H 2.620216 3.158568 4.979544 4.813591 6.324493 23 H 2.808149 2.848541 5.311851 4.815670 6.667595 24 H 3.285523 3.818448 6.078492 5.839720 7.470706 16 17 18 19 20 16 O 0.000000 17 C 6.442054 0.000000 18 H 6.557589 1.082057 0.000000 19 H 6.270473 1.086497 1.775679 0.000000 20 H 7.427729 1.077934 1.760717 1.766843 0.000000 21 C 1.450344 7.367460 7.344716 7.342345 8.352551 22 H 2.094540 7.097901 6.924335 7.159162 8.097918 23 H 2.096160 7.690425 7.732680 7.762031 8.610538 24 H 2.039476 8.262964 8.228260 8.152176 9.271377 21 22 23 24 21 C 0.000000 22 H 1.082463 0.000000 23 H 1.083193 1.765148 0.000000 24 H 1.078888 1.769588 1.766493 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806604 1.742659 -0.037940 2 1 0 -1.072638 2.121833 -1.006169 3 1 0 -1.616936 1.692519 0.659336 4 6 0 0.490853 1.820570 0.403123 5 1 0 1.231041 2.364476 -0.152340 6 1 0 0.694771 1.740227 1.452497 7 6 0 0.701933 -0.874824 0.560083 8 1 0 1.135417 -1.268806 1.460694 9 6 0 -0.672619 -1.014796 0.359361 10 1 0 -1.227398 -1.534724 1.113849 11 6 0 1.453745 0.000451 -0.174401 12 1 0 1.202301 0.218871 -1.192273 13 6 0 -1.355149 -0.314398 -0.610371 14 1 0 -0.887526 -0.097486 -1.545953 15 8 0 -2.741319 -0.316647 -0.757805 16 8 0 2.796375 0.222238 0.142279 17 6 0 -3.598342 -0.519768 0.381216 18 1 0 -3.493375 -1.514822 0.793158 19 1 0 -3.392932 0.222156 1.147917 20 1 0 -4.604968 -0.390799 0.017877 21 6 0 3.731586 -0.789497 -0.310791 22 1 0 3.372327 -1.780779 -0.065803 23 1 0 3.884788 -0.720740 -1.380888 24 1 0 4.662268 -0.599041 0.200634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8405438 0.6469294 0.5736816 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 541.9359665597 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.097919265 A.U. after 14 cycles Convg = 0.6889D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004893818 -0.006056148 -0.003560405 2 1 0.001605698 0.000978303 -0.000957939 3 1 0.001436425 0.001463804 -0.001697176 4 6 0.001035955 0.001982727 0.001381534 5 1 -0.000601585 -0.000522754 0.001569358 6 1 -0.001214453 0.001074228 0.001389653 7 6 0.001857898 -0.008413603 -0.001888275 8 1 -0.000514975 -0.000885820 0.001978398 9 6 -0.001958746 0.002346936 -0.000900998 10 1 -0.000018937 -0.000944594 -0.000857007 11 6 0.002801948 -0.002205736 -0.000160300 12 1 -0.000118060 0.000429102 0.002186057 13 6 -0.007698812 -0.000870523 -0.000379376 14 1 0.002181119 -0.002393198 -0.000205178 15 8 -0.000927760 0.008350623 0.003839342 16 8 -0.003681582 0.002667670 -0.002634176 17 6 0.000930783 0.004380837 -0.000758219 18 1 0.000216134 0.000645815 -0.000169507 19 1 -0.002726480 -0.002019126 0.001323604 20 1 0.000440626 0.000146176 0.000541740 21 6 0.001523007 -0.000087157 -0.000190911 22 1 -0.000291264 0.000524560 -0.000010694 23 1 0.000109993 -0.000578863 0.000383362 24 1 0.000719251 -0.000013262 -0.000222887 ------------------------------------------------------------------- Cartesian Forces: Max 0.008413603 RMS 0.002455186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008844625 RMS 0.001645702 Search for a saddle point. Step number 22 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07114 -0.00095 0.00220 0.00364 0.00693 Eigenvalues --- 0.01143 0.01150 0.01345 0.01802 0.01934 Eigenvalues --- 0.02257 0.02445 0.02558 0.03074 0.03517 Eigenvalues --- 0.03859 0.04221 0.04424 0.04805 0.05084 Eigenvalues --- 0.05834 0.06139 0.06308 0.07115 0.07201 Eigenvalues --- 0.07670 0.08728 0.09643 0.10567 0.10867 Eigenvalues --- 0.10888 0.11356 0.12438 0.13149 0.14196 Eigenvalues --- 0.15030 0.15145 0.16147 0.16874 0.19566 Eigenvalues --- 0.19889 0.22221 0.24685 0.31899 0.33983 Eigenvalues --- 0.36374 0.37508 0.38417 0.38983 0.39519 Eigenvalues --- 0.39864 0.40012 0.40117 0.40247 0.40299 Eigenvalues --- 0.40510 0.40569 0.40719 0.40813 0.41215 Eigenvalues --- 0.42556 0.43773 0.48347 0.51347 0.52424 Eigenvalues --- 1.19813 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 0.65365 0.54324 -0.16080 0.15133 -0.13966 R3 D59 D4 D2 D10 1 -0.12584 0.12045 -0.11622 0.11590 -0.11456 RFO step: Lambda0=1.704771930D-06 Lambda=-4.15395351D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08109445 RMS(Int)= 0.00549482 Iteration 2 RMS(Cart)= 0.00842531 RMS(Int)= 0.00255512 Iteration 3 RMS(Cart)= 0.00004113 RMS(Int)= 0.00255494 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00255494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02828 0.00061 0.00000 0.00025 0.00025 2.02853 R2 2.02240 0.00027 0.00000 0.00160 0.00160 2.02400 R3 2.59382 0.00176 0.00000 0.01194 0.00902 2.60283 R4 4.16601 0.00270 0.00000 0.02379 0.01792 4.18393 R5 6.09632 -0.00216 0.00000 -0.04065 -0.04204 6.05428 R6 2.02849 0.00006 0.00000 0.00076 0.00076 2.02925 R7 2.02582 -0.00003 0.00000 -0.00089 -0.00089 2.02493 R8 4.04133 -0.00004 0.00000 -0.01386 -0.01261 4.02872 R9 2.03023 -0.00071 0.00000 -0.00007 -0.00007 2.03016 R10 2.63837 -0.00764 0.00000 -0.01567 -0.01268 2.62568 R11 2.58471 0.00319 0.00000 -0.00120 0.00127 2.58598 R12 2.02418 0.00106 0.00000 0.00089 0.00089 2.02507 R13 2.60260 -0.00292 0.00000 -0.00466 -0.00398 2.59862 R14 2.02386 0.00126 0.00000 0.00279 0.00279 2.02664 R15 2.64030 0.00277 0.00000 0.00658 0.00658 2.64688 R16 2.01859 -0.00008 0.00000 -0.00042 -0.00042 2.01817 R17 2.63426 -0.00884 0.00000 -0.01855 -0.01671 2.61755 R18 2.72089 -0.00004 0.00000 -0.00487 -0.00186 2.71903 R19 2.74075 -0.00134 0.00000 -0.00282 -0.00282 2.73793 R20 2.04479 -0.00040 0.00000 -0.00058 -0.00058 2.04422 R21 2.05318 -0.00225 0.00000 -0.00934 -0.00614 2.04704 R22 2.03700 0.00011 0.00000 0.00014 0.00014 2.03714 R23 2.04556 -0.00014 0.00000 0.00166 0.00166 2.04722 R24 2.04694 0.00037 0.00000 0.00059 0.00059 2.04752 R25 2.03880 -0.00024 0.00000 0.00003 0.00003 2.03883 A1 2.00052 0.00034 0.00000 -0.00251 0.00110 2.00162 A2 2.09915 -0.00016 0.00000 0.00481 0.00498 2.10413 A3 1.60453 0.00219 0.00000 -0.02253 -0.02194 1.58259 A4 1.87485 0.00146 0.00000 -0.10808 -0.10993 1.76492 A5 2.10485 -0.00037 0.00000 -0.00486 -0.00777 2.09708 A6 1.50781 0.00192 0.00000 0.06770 0.06425 1.57206 A7 0.51841 0.00173 0.00000 0.09207 0.09473 0.61314 A8 1.95153 -0.00329 0.00000 -0.03568 -0.03465 1.91688 A9 2.30024 -0.00154 0.00000 0.09443 0.09408 2.39433 A10 0.99581 0.00017 0.00000 -0.00870 -0.00545 0.99036 A11 2.11098 0.00001 0.00000 -0.01150 -0.01110 2.09987 A12 2.08300 0.00095 0.00000 0.01093 0.01230 2.09530 A13 1.86556 -0.00065 0.00000 0.05217 0.04005 1.90561 A14 1.99692 -0.00037 0.00000 0.00061 -0.00008 1.99684 A15 1.55183 0.00042 0.00000 0.01778 0.02332 1.57515 A16 1.68597 -0.00117 0.00000 -0.07456 -0.06939 1.61658 A17 2.07258 -0.00041 0.00000 0.00814 0.00848 2.08106 A18 2.05222 0.00042 0.00000 -0.00485 -0.00497 2.04726 A19 2.12717 0.00005 0.00000 0.00084 0.00019 2.12736 A20 2.04576 0.00169 0.00000 0.01350 0.01411 2.05988 A21 2.13904 -0.00222 0.00000 -0.01378 -0.01617 2.12287 A22 2.07845 0.00052 0.00000 0.00047 0.00200 2.08045 A23 1.72352 0.00215 0.00000 0.04513 0.04266 1.76619 A24 1.54817 0.00010 0.00000 -0.00235 -0.00187 1.54630 A25 1.80941 -0.00247 0.00000 -0.01909 -0.01766 1.79175 A26 2.10811 -0.00003 0.00000 0.00422 0.00329 2.11139 A27 2.10374 -0.00004 0.00000 -0.01908 -0.01787 2.08587 A28 1.99178 0.00012 0.00000 0.00466 0.00432 1.99610 A29 1.73999 0.00396 0.00000 0.01437 0.00997 1.74996 A30 1.49975 -0.00071 0.00000 -0.00312 -0.00145 1.49830 A31 1.85084 -0.00262 0.00000 -0.01673 -0.01757 1.83327 A32 2.09789 0.00206 0.00000 0.01547 0.01412 2.11201 A33 2.17299 -0.00081 0.00000 -0.00409 -0.00088 2.17211 A34 1.92091 -0.00162 0.00000 -0.00875 -0.00912 1.91179 A35 2.10417 -0.00011 0.00000 -0.01269 -0.01028 2.09389 A36 2.02428 0.00090 0.00000 -0.00858 -0.00858 2.01570 A37 1.95320 -0.00167 0.00000 -0.00399 -0.00400 1.94920 A38 1.92770 0.00333 0.00000 0.00874 0.00953 1.93723 A39 1.84660 -0.00059 0.00000 -0.00020 -0.00062 1.84598 A40 1.91874 -0.00054 0.00000 -0.00732 -0.00753 1.91121 A41 1.90597 0.00050 0.00000 0.00163 0.00164 1.90761 A42 1.90997 -0.00105 0.00000 0.00154 0.00134 1.91131 A43 1.78648 -0.00346 0.00000 0.00219 -0.00107 1.78542 A44 1.93276 0.00071 0.00000 -0.00007 -0.00007 1.93269 A45 1.93428 -0.00002 0.00000 0.00085 0.00085 1.93513 A46 1.85982 -0.00096 0.00000 -0.00025 -0.00025 1.85957 A47 1.90568 -0.00014 0.00000 0.00100 0.00100 1.90668 A48 1.91843 0.00010 0.00000 -0.00197 -0.00197 1.91646 A49 1.91249 0.00031 0.00000 0.00037 0.00037 1.91286 D1 0.13276 -0.00050 0.00000 -0.08047 -0.08031 0.05246 D2 2.80112 0.00083 0.00000 -0.08010 -0.07758 2.72355 D3 -1.59767 -0.00060 0.00000 -0.13200 -0.13098 -1.72864 D4 -2.57090 -0.00007 0.00000 -0.07309 -0.07613 -2.64703 D5 0.09746 0.00127 0.00000 -0.07273 -0.07340 0.02406 D6 1.98186 -0.00017 0.00000 -0.12463 -0.12680 1.85505 D7 1.98289 -0.00013 0.00000 -0.13263 -0.13016 1.85273 D8 -1.63194 0.00120 0.00000 -0.13227 -0.12743 -1.75937 D9 0.25246 -0.00023 0.00000 -0.18416 -0.18083 0.07162 D10 3.11153 -0.00256 0.00000 -0.17097 -0.17564 2.93588 D11 -0.50330 -0.00123 0.00000 -0.17061 -0.17292 -0.67622 D12 1.38110 -0.00266 0.00000 -0.22251 -0.22632 1.15478 D13 2.81154 0.00132 0.00000 0.15013 0.14965 2.96119 D14 0.71779 -0.00072 0.00000 0.13469 0.13535 0.85313 D15 -1.19711 0.00124 0.00000 0.14513 0.14559 -1.05152 D16 -1.47230 0.00156 0.00000 0.14940 0.15197 -1.32033 D17 2.71714 -0.00048 0.00000 0.13395 0.13766 2.85480 D18 0.80224 0.00147 0.00000 0.14440 0.14791 0.95015 D19 0.65019 0.00142 0.00000 0.16713 0.16411 0.81431 D20 -1.44356 -0.00062 0.00000 0.15169 0.14981 -1.29375 D21 2.92473 0.00133 0.00000 0.16213 0.16005 3.08478 D22 -1.55915 0.00157 0.00000 0.03655 0.03280 -1.52634 D23 2.63029 -0.00047 0.00000 0.02110 0.01850 2.64879 D24 0.71539 0.00148 0.00000 0.03155 0.02874 0.74413 D25 0.99656 0.00075 0.00000 -0.01383 -0.00855 0.98801 D26 2.90489 -0.00159 0.00000 0.14392 0.13215 3.03704 D27 -1.99777 0.00269 0.00000 0.06244 0.07016 -1.92761 D28 -0.41231 -0.00106 0.00000 -0.05817 -0.05567 -0.46799 D29 -1.10171 0.00026 0.00000 0.15090 0.15296 -0.94875 D30 1.00952 0.00038 0.00000 0.15777 0.15931 1.16882 D31 3.00845 0.00032 0.00000 0.16033 0.16187 -3.11287 D32 3.04995 0.00021 0.00000 0.14813 0.14808 -3.08516 D33 -1.12201 0.00034 0.00000 0.15500 0.15443 -0.96758 D34 0.87692 0.00027 0.00000 0.15756 0.15699 1.03391 D35 1.05233 0.00057 0.00000 0.14778 0.14817 1.20049 D36 -3.11963 0.00070 0.00000 0.15465 0.15451 -2.96512 D37 -1.12070 0.00063 0.00000 0.15721 0.15707 -0.96363 D38 -0.02413 0.00057 0.00000 -0.01190 -0.01055 -0.03467 D39 2.90209 0.00063 0.00000 -0.01068 -0.01043 2.89166 D40 -2.89340 0.00025 0.00000 -0.02881 -0.02622 -2.91962 D41 0.03281 0.00031 0.00000 -0.02759 -0.02610 0.00671 D42 -1.79756 0.00013 0.00000 -0.03679 -0.03649 -1.83405 D43 2.84972 -0.00128 0.00000 -0.06223 -0.06118 2.78854 D44 0.15057 -0.00143 0.00000 -0.03647 -0.03617 0.11440 D45 1.07474 0.00033 0.00000 -0.01814 -0.01912 1.05562 D46 -0.56116 -0.00108 0.00000 -0.04359 -0.04381 -0.60498 D47 3.02287 -0.00123 0.00000 -0.01782 -0.01880 3.00407 D48 -0.97465 -0.00098 0.00000 -0.02235 -0.02073 -0.99538 D49 0.61225 0.00088 0.00000 -0.01482 -0.01385 0.59840 D50 -3.02082 -0.00045 0.00000 -0.01022 -0.00545 -3.02627 D51 1.94770 -0.00079 0.00000 -0.01962 -0.01922 1.92848 D52 -2.74858 0.00107 0.00000 -0.01208 -0.01234 -2.76092 D53 -0.09847 -0.00026 0.00000 -0.00749 -0.00394 -0.10241 D54 -3.00106 0.00159 0.00000 0.10412 0.10323 -2.89783 D55 1.38003 0.00067 0.00000 0.07005 0.07076 1.45080 D56 -1.34676 0.00057 0.00000 0.09381 0.09399 -1.25278 D57 -1.49071 -0.00128 0.00000 -0.01246 -0.00807 -1.49878 D58 0.50286 0.00130 0.00000 -0.01019 -0.01047 0.49239 D59 -3.08790 0.00096 0.00000 -0.00017 0.00256 -3.08534 D60 -1.15187 0.00108 0.00000 -0.04083 -0.04106 -1.19294 D61 0.99197 0.00161 0.00000 -0.04677 -0.04675 0.94522 D62 3.05723 0.00176 0.00000 -0.04049 -0.04049 3.01674 D63 -0.82873 -0.00107 0.00000 0.03653 0.03653 -0.79221 D64 1.28895 -0.00078 0.00000 0.03832 0.03832 1.32727 D65 -2.91464 -0.00100 0.00000 0.03908 0.03908 -2.87556 D66 -0.11478 0.00176 0.00000 0.05464 0.05417 -0.06060 D67 2.04905 0.00155 0.00000 0.05050 0.05038 2.09943 D68 -2.14089 0.00118 0.00000 0.04895 0.04860 -2.09229 Item Value Threshold Converged? Maximum Force 0.008845 0.000450 NO RMS Force 0.001646 0.000300 NO Maximum Displacement 0.355344 0.001800 NO RMS Displacement 0.080951 0.001200 NO Predicted change in Energy=-2.846521D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539400 2.091334 -1.424662 2 1 0 2.440310 1.804292 -0.916463 3 1 0 1.327562 1.529230 -2.311410 4 6 0 1.019341 3.356960 -1.267017 5 1 0 1.536855 4.085263 -0.671304 6 1 0 0.383172 3.773573 -2.021956 7 6 0 -1.360750 2.320188 -0.366598 8 1 0 -2.267936 2.637912 -0.846407 9 6 0 -0.908168 1.021273 -0.562979 10 1 0 -1.503963 0.366409 -1.166759 11 6 0 -0.558312 3.292646 0.165430 12 1 0 0.169417 3.057498 0.917275 13 6 0 0.370175 0.644059 -0.224544 14 1 0 0.862559 1.067604 0.623235 15 8 0 0.924507 -0.592264 -0.512381 16 8 0 -1.005681 4.619737 0.189162 17 6 0 0.473183 -1.332617 -1.660625 18 1 0 -0.543492 -1.680941 -1.537215 19 1 0 0.543642 -0.733949 -2.560658 20 1 0 1.133327 -2.181149 -1.740047 21 6 0 -1.870259 4.966560 1.298843 22 1 0 -2.626432 4.205333 1.448394 23 1 0 -1.298265 5.085871 2.211293 24 1 0 -2.340157 5.902971 1.041226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073451 0.000000 3 H 1.071055 1.805476 0.000000 4 C 1.377360 2.133733 2.127523 0.000000 5 H 2.131503 2.465596 3.044184 1.073834 0.000000 6 H 2.126864 3.054832 2.452087 1.071546 1.803439 7 C 3.095601 3.875120 3.411001 2.747814 3.406530 8 H 3.889593 4.781988 4.037699 3.391185 4.074545 9 C 2.806798 3.456931 2.883317 3.109082 3.921467 10 H 3.507698 4.205645 3.268013 3.914143 4.829278 11 C 2.893430 3.518157 3.577834 2.131908 2.391252 12 H 2.880103 3.176488 3.755171 2.362875 2.334474 13 C 2.214040 2.471913 2.460716 2.977918 3.660959 14 H 2.387472 2.324367 3.006903 2.973009 3.352129 15 O 2.900353 2.864337 2.810639 4.021795 4.720115 16 O 3.933788 4.585193 4.609568 2.795672 2.736888 17 C 3.593875 3.776714 3.056739 4.737652 5.609241 18 H 4.310588 4.629823 3.795447 5.281657 6.190861 19 H 3.203786 3.569789 2.408035 4.316866 5.270762 20 H 4.303310 4.274370 3.759135 5.559442 6.369691 21 C 5.225914 5.786928 5.922434 4.186197 4.033186 22 H 5.484305 6.085181 6.077147 4.624376 4.673381 23 H 5.499069 5.876101 6.324516 4.523170 4.165151 24 H 5.971611 6.594284 6.619814 4.805870 4.611728 6 7 8 9 10 6 H 0.000000 7 C 2.809590 0.000000 8 H 3.114485 1.074314 0.000000 9 C 3.372139 1.389451 2.131389 0.000000 10 H 3.987657 2.116133 2.417852 1.071620 0.000000 11 C 2.429473 1.368443 2.091723 2.410833 3.351395 12 H 3.032743 2.129171 3.037649 2.738349 3.792804 13 C 3.608976 2.413646 3.364787 1.375132 2.115952 14 H 3.814330 2.737122 3.798119 2.131836 3.048964 15 O 4.651063 3.704865 4.553822 2.442285 2.691604 16 O 2.744804 2.392252 2.567746 3.677522 4.491949 17 C 5.119750 4.287284 4.893035 2.941727 2.653244 18 H 5.553864 4.248210 4.701427 2.895529 2.291590 19 H 4.542434 4.215253 4.713074 3.029732 2.710429 20 H 6.008404 5.326239 5.965780 3.976015 3.711335 21 C 4.186750 3.168056 3.191057 4.467358 5.232089 22 H 4.613834 2.906874 2.802042 4.139600 4.778734 23 H 4.740226 3.781326 4.035132 4.936569 5.807483 24 H 4.618868 3.972095 3.772132 5.334326 6.018965 11 12 13 14 15 11 C 0.000000 12 H 1.072453 0.000000 13 C 2.833581 2.677451 0.000000 14 H 2.679416 2.127577 1.067971 0.000000 15 O 4.213159 3.991847 1.385146 2.012120 0.000000 16 O 1.400669 2.086048 4.227310 4.036879 5.602031 17 C 5.078536 5.100094 2.445443 3.335970 1.438847 18 H 5.256976 5.383825 2.821971 3.768160 2.095357 19 H 4.985913 5.158598 2.717798 3.672122 2.088198 20 H 6.037791 5.952639 3.295596 4.026515 2.018744 21 C 2.409941 2.819644 5.101398 4.809012 6.480106 22 H 2.599252 3.068612 4.945811 4.764376 6.282574 23 H 2.819350 2.818309 5.333543 4.830895 6.678347 24 H 3.279601 3.796056 6.050143 5.814884 7.433694 16 17 18 19 20 16 O 0.000000 17 C 6.406191 0.000000 18 H 6.549240 1.081752 0.000000 19 H 6.214810 1.083249 1.768075 0.000000 20 H 7.385747 1.078009 1.761553 1.765084 0.000000 21 C 1.448852 7.343692 7.347980 7.295099 8.327432 22 H 2.093855 7.067001 6.921035 7.107627 8.067781 23 H 2.095685 7.702387 7.772434 7.748189 8.621792 24 H 2.038020 8.220013 8.209268 8.083228 9.227869 21 22 23 24 21 C 0.000000 22 H 1.083342 0.000000 23 H 1.083503 1.766745 0.000000 24 H 1.078905 1.769100 1.766988 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832874 1.755121 0.058513 2 1 0 -1.235426 2.161408 -0.849881 3 1 0 -1.536017 1.673914 0.862351 4 6 0 0.516021 1.836870 0.324820 5 1 0 1.171976 2.351055 -0.352274 6 1 0 0.866612 1.797143 1.336610 7 6 0 0.686014 -0.895889 0.556376 8 1 0 1.126773 -1.304499 1.446837 9 6 0 -0.681552 -1.032184 0.352019 10 1 0 -1.248247 -1.573947 1.082580 11 6 0 1.441876 -0.018080 -0.172157 12 1 0 1.220199 0.177657 -1.203031 13 6 0 -1.345352 -0.295450 -0.600652 14 1 0 -0.872676 -0.033917 -1.521923 15 8 0 -2.720486 -0.286467 -0.766647 16 8 0 2.778849 0.201223 0.183205 17 6 0 -3.581879 -0.540418 0.357539 18 1 0 -3.506810 -1.565436 0.695015 19 1 0 -3.355229 0.128333 1.179019 20 1 0 -4.583944 -0.353264 0.006908 21 6 0 3.726438 -0.769932 -0.324835 22 1 0 3.354736 -1.777884 -0.185194 23 1 0 3.922272 -0.604148 -1.377518 24 1 0 4.636729 -0.634703 0.238299 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8269617 0.6522862 0.5760009 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.5889686284 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.100499138 A.U. after 14 cycles Convg = 0.5410D-08 -V/T = 2.0025 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 -0.000142369 -0.002203850 -0.000472087 2 1 0.000415790 0.000662346 -0.000063911 3 1 0.000570904 0.000873631 -0.000750979 4 6 0.000021894 -0.000135371 0.000434555 5 1 -0.000173127 -0.000265000 0.000127296 6 1 -0.000007121 0.000602063 0.000495874 7 6 0.000025334 -0.003205944 -0.001149401 8 1 -0.000122583 -0.001042188 0.001010446 9 6 -0.000154209 0.000934783 -0.002019890 10 1 0.000021040 -0.000090412 -0.000435797 11 6 0.002911372 -0.000334339 0.001091516 12 1 -0.000600219 0.000420711 0.001382390 13 6 -0.002155217 -0.000317965 -0.000198716 14 1 0.000659519 -0.000907710 -0.000078326 15 8 0.000298808 0.002488612 0.000674461 16 8 -0.002228971 0.000696455 -0.001725893 17 6 0.000680457 0.000911514 0.000580444 18 1 -0.000106783 0.000036733 0.000126174 19 1 -0.001274683 -0.000031879 0.000250258 20 1 0.000133724 0.000000707 0.000285871 21 6 0.000622146 0.000422041 0.000047200 22 1 -0.000074045 0.000896016 0.000018425 23 1 0.000006945 -0.000687854 0.000265277 24 1 0.000671395 0.000276900 0.000104815 ------------------------------------------------------------------- Cartesian Forces: Max 0.003205944 RMS 0.000961427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002711230 RMS 0.000676909 Search for a saddle point. Step number 23 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07089 0.00131 0.00190 0.00242 0.00476 Eigenvalues --- 0.01101 0.01246 0.01490 0.01794 0.01883 Eigenvalues --- 0.02233 0.02429 0.02578 0.03060 0.03550 Eigenvalues --- 0.03869 0.04222 0.04465 0.04815 0.05374 Eigenvalues --- 0.05857 0.06169 0.06258 0.07106 0.07155 Eigenvalues --- 0.07650 0.08744 0.09651 0.10565 0.10867 Eigenvalues --- 0.10906 0.11320 0.12455 0.13057 0.14191 Eigenvalues --- 0.15057 0.15163 0.16157 0.16817 0.19520 Eigenvalues --- 0.19934 0.22231 0.24716 0.31882 0.34017 Eigenvalues --- 0.36208 0.37340 0.38426 0.38982 0.39519 Eigenvalues --- 0.39866 0.40009 0.40108 0.40249 0.40304 Eigenvalues --- 0.40510 0.40570 0.40711 0.40806 0.41211 Eigenvalues --- 0.42546 0.43775 0.48559 0.51443 0.52409 Eigenvalues --- 1.19468 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.65434 -0.54467 0.16182 -0.14891 0.14015 R3 D59 D2 D10 D46 1 0.12517 -0.12166 -0.12130 0.11222 -0.11046 RFO step: Lambda0=9.014874784D-06 Lambda=-1.75141744D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07404365 RMS(Int)= 0.01786658 Iteration 2 RMS(Cart)= 0.03297821 RMS(Int)= 0.00179939 Iteration 3 RMS(Cart)= 0.00186363 RMS(Int)= 0.00041642 Iteration 4 RMS(Cart)= 0.00000474 RMS(Int)= 0.00041641 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02853 0.00014 0.00000 0.00040 0.00040 2.02893 R2 2.02400 0.00005 0.00000 0.00184 0.00184 2.02584 R3 2.60283 -0.00024 0.00000 0.00015 -0.00010 2.60273 R4 4.18393 0.00007 0.00000 0.01903 0.01799 4.20192 R5 6.05428 -0.00054 0.00000 0.09864 0.09837 6.15265 R6 2.02925 -0.00019 0.00000 -0.00060 -0.00060 2.02866 R7 2.02493 -0.00011 0.00000 -0.00058 -0.00058 2.02435 R8 4.02872 -0.00050 0.00000 -0.00712 -0.00657 4.02215 R9 2.03016 -0.00066 0.00000 0.00051 0.00051 2.03067 R10 2.62568 -0.00204 0.00000 -0.00520 -0.00493 2.62075 R11 2.58598 0.00260 0.00000 0.00703 0.00739 2.59337 R12 2.02507 0.00029 0.00000 0.00112 0.00112 2.02619 R13 2.59862 -0.00067 0.00000 -0.00641 -0.00648 2.59214 R14 2.02664 0.00047 0.00000 0.00188 0.00188 2.02852 R15 2.64688 0.00182 0.00000 0.00670 0.00670 2.65358 R16 2.01817 -0.00012 0.00000 -0.00026 -0.00026 2.01791 R17 2.61755 -0.00265 0.00000 -0.01679 -0.01670 2.60085 R18 2.71903 -0.00073 0.00000 0.00395 0.00453 2.72356 R19 2.73793 -0.00018 0.00000 -0.00442 -0.00442 2.73351 R20 2.04422 0.00010 0.00000 -0.00167 -0.00167 2.04254 R21 2.04704 -0.00016 0.00000 0.00361 0.00421 2.05125 R22 2.03714 0.00006 0.00000 0.00010 0.00010 2.03725 R23 2.04722 -0.00058 0.00000 -0.00046 -0.00046 2.04676 R24 2.04752 0.00015 0.00000 0.00196 0.00196 2.04948 R25 2.03883 -0.00008 0.00000 -0.00072 -0.00072 2.03812 A1 2.00162 0.00030 0.00000 0.00702 0.00743 2.00904 A2 2.10413 -0.00049 0.00000 -0.00724 -0.00730 2.09683 A3 1.58259 0.00061 0.00000 -0.00935 -0.00946 1.57313 A4 1.76492 0.00051 0.00000 -0.03439 -0.03465 1.73027 A5 2.09708 -0.00004 0.00000 -0.00121 -0.00157 2.09551 A6 1.57206 0.00040 0.00000 0.02389 0.02318 1.59524 A7 0.61314 0.00062 0.00000 0.04573 0.04564 0.65878 A8 1.91688 -0.00037 0.00000 -0.00873 -0.00808 1.90880 A9 2.39433 -0.00010 0.00000 0.03428 0.03397 2.42829 A10 0.99036 -0.00023 0.00000 -0.01154 -0.01141 0.97895 A11 2.09987 -0.00014 0.00000 -0.00781 -0.00774 2.09213 A12 2.09530 0.00046 0.00000 0.01863 0.01873 2.11403 A13 1.90561 -0.00007 0.00000 0.00242 0.00101 1.90663 A14 1.99684 -0.00022 0.00000 -0.00457 -0.00473 1.99211 A15 1.57515 0.00001 0.00000 -0.00382 -0.00326 1.57189 A16 1.61658 -0.00020 0.00000 -0.01449 -0.01379 1.60279 A17 2.08106 -0.00079 0.00000 -0.00382 -0.00385 2.07720 A18 2.04726 0.00075 0.00000 0.00349 0.00338 2.05064 A19 2.12736 0.00003 0.00000 -0.00024 -0.00015 2.12721 A20 2.05988 0.00033 0.00000 0.00525 0.00519 2.06507 A21 2.12287 -0.00050 0.00000 -0.01094 -0.01134 2.11153 A22 2.08045 0.00019 0.00000 0.01017 0.01032 2.09077 A23 1.76619 -0.00014 0.00000 0.01356 0.01351 1.77969 A24 1.54630 0.00072 0.00000 0.01337 0.01323 1.55953 A25 1.79175 -0.00160 0.00000 -0.02283 -0.02275 1.76900 A26 2.11139 -0.00020 0.00000 0.00413 0.00395 2.11534 A27 2.08587 0.00114 0.00000 -0.00197 -0.00190 2.08397 A28 1.99610 -0.00054 0.00000 -0.00409 -0.00400 1.99210 A29 1.74996 0.00049 0.00000 -0.00624 -0.00652 1.74345 A30 1.49830 -0.00004 0.00000 0.00198 0.00204 1.50035 A31 1.83327 -0.00037 0.00000 -0.01178 -0.01231 1.82096 A32 2.11201 0.00075 0.00000 -0.00319 -0.00332 2.10869 A33 2.17211 0.00000 0.00000 0.01955 0.01988 2.19199 A34 1.91179 -0.00080 0.00000 -0.01048 -0.01042 1.90137 A35 2.09389 -0.00013 0.00000 0.01112 0.01088 2.10477 A36 2.01570 0.00271 0.00000 -0.00998 -0.00998 2.00572 A37 1.94920 -0.00055 0.00000 -0.00423 -0.00394 1.94526 A38 1.93723 0.00074 0.00000 0.02111 0.02093 1.95816 A39 1.84598 -0.00022 0.00000 -0.00370 -0.00392 1.84206 A40 1.91121 -0.00003 0.00000 -0.01284 -0.01324 1.89797 A41 1.90761 0.00008 0.00000 -0.00101 -0.00103 1.90658 A42 1.91131 -0.00003 0.00000 0.00095 0.00143 1.91274 A43 1.78542 -0.00102 0.00000 -0.03659 -0.03758 1.74783 A44 1.93269 0.00088 0.00000 -0.00216 -0.00216 1.93053 A45 1.93513 -0.00018 0.00000 0.00416 0.00416 1.93929 A46 1.85957 -0.00046 0.00000 -0.00184 -0.00184 1.85773 A47 1.90668 -0.00032 0.00000 -0.00736 -0.00736 1.89932 A48 1.91646 0.00001 0.00000 0.00718 0.00718 1.92365 A49 1.91286 0.00006 0.00000 0.00036 0.00037 1.91322 D1 0.05246 -0.00021 0.00000 -0.03350 -0.03351 0.01895 D2 2.72355 -0.00003 0.00000 -0.01951 -0.01924 2.70431 D3 -1.72864 -0.00010 0.00000 -0.02658 -0.02640 -1.75505 D4 -2.64703 0.00030 0.00000 -0.03148 -0.03161 -2.67864 D5 0.02406 0.00048 0.00000 -0.01749 -0.01734 0.00672 D6 1.85505 0.00041 0.00000 -0.02457 -0.02450 1.83055 D7 1.85273 0.00006 0.00000 -0.05506 -0.05453 1.79819 D8 -1.75937 0.00025 0.00000 -0.04107 -0.04026 -1.79964 D9 0.07162 0.00018 0.00000 -0.04814 -0.04743 0.02420 D10 2.93588 -0.00064 0.00000 -0.08677 -0.08766 2.84822 D11 -0.67622 -0.00046 0.00000 -0.07278 -0.07339 -0.74960 D12 1.15478 -0.00053 0.00000 -0.07986 -0.08055 1.07423 D13 2.96119 0.00034 0.00000 0.04070 0.04063 3.00182 D14 0.85313 -0.00042 0.00000 0.04375 0.04382 0.89695 D15 -1.05152 0.00042 0.00000 0.05428 0.05424 -0.99727 D16 -1.32033 0.00065 0.00000 0.04797 0.04821 -1.27212 D17 2.85480 -0.00011 0.00000 0.05103 0.05140 2.90620 D18 0.95015 0.00073 0.00000 0.06156 0.06183 1.01197 D19 0.81431 0.00070 0.00000 0.05486 0.05453 0.86883 D20 -1.29375 -0.00007 0.00000 0.05792 0.05771 -1.23604 D21 3.08478 0.00077 0.00000 0.06845 0.06814 -3.13026 D22 -1.52634 0.00057 0.00000 0.00716 0.00671 -1.51963 D23 2.64879 -0.00019 0.00000 0.01021 0.00989 2.65868 D24 0.74413 0.00065 0.00000 0.02075 0.02032 0.76446 D25 0.98801 -0.00007 0.00000 -0.04209 -0.04125 0.94675 D26 3.03704 -0.00061 0.00000 -0.00139 -0.00239 3.03465 D27 -1.92761 0.00039 0.00000 0.00372 0.00527 -1.92234 D28 -0.46799 -0.00042 0.00000 -0.05094 -0.05059 -0.51858 D29 -0.94875 0.00011 0.00000 0.03971 0.03964 -0.90911 D30 1.16882 0.00005 0.00000 0.04808 0.04815 1.21698 D31 -3.11287 -0.00045 0.00000 0.04529 0.04527 -3.06760 D32 -3.08516 0.00028 0.00000 0.04921 0.04915 -3.03601 D33 -0.96758 0.00022 0.00000 0.05758 0.05766 -0.90993 D34 1.03391 -0.00028 0.00000 0.05479 0.05477 1.08868 D35 1.20049 0.00051 0.00000 0.05435 0.05431 1.25480 D36 -2.96512 0.00045 0.00000 0.06272 0.06282 -2.90230 D37 -0.96363 -0.00006 0.00000 0.05993 0.05993 -0.90370 D38 -0.03467 0.00014 0.00000 -0.01131 -0.01098 -0.04565 D39 2.89166 0.00030 0.00000 0.01381 0.01375 2.90541 D40 -2.91962 0.00007 0.00000 -0.00923 -0.00861 -2.92823 D41 0.00671 0.00023 0.00000 0.01589 0.01612 0.02284 D42 -1.83405 0.00024 0.00000 -0.00605 -0.00599 -1.84005 D43 2.78854 -0.00049 0.00000 -0.03147 -0.03138 2.75716 D44 0.11440 -0.00132 0.00000 -0.02565 -0.02554 0.08886 D45 1.05562 0.00010 0.00000 -0.00910 -0.00933 1.04629 D46 -0.60498 -0.00063 0.00000 -0.03452 -0.03471 -0.63969 D47 3.00407 -0.00147 0.00000 -0.02871 -0.02888 2.97519 D48 -0.99538 -0.00047 0.00000 -0.02327 -0.02290 -1.01828 D49 0.59840 -0.00008 0.00000 -0.02532 -0.02505 0.57335 D50 -3.02627 -0.00041 0.00000 -0.01289 -0.01156 -3.03783 D51 1.92848 -0.00030 0.00000 0.00150 0.00152 1.93001 D52 -2.76092 0.00010 0.00000 -0.00055 -0.00063 -2.76155 D53 -0.10241 -0.00023 0.00000 0.01188 0.01287 -0.08954 D54 -2.89783 0.00065 0.00000 -0.04317 -0.04313 -2.94096 D55 1.45080 0.00141 0.00000 -0.04327 -0.04332 1.40748 D56 -1.25278 0.00058 0.00000 -0.03990 -0.03989 -1.29267 D57 -1.49878 -0.00073 0.00000 -0.02854 -0.02823 -1.52701 D58 0.49239 -0.00039 0.00000 -0.03550 -0.03608 0.45631 D59 -3.08534 -0.00034 0.00000 -0.02361 -0.02334 -3.10868 D60 -1.19294 0.00012 0.00000 -0.02796 -0.02858 -1.22152 D61 0.94522 0.00022 0.00000 -0.03238 -0.03350 0.91172 D62 3.01674 0.00045 0.00000 -0.02220 -0.02287 2.99387 D63 -0.79221 -0.00115 0.00000 -0.30204 -0.30204 -1.09425 D64 1.32727 -0.00108 0.00000 -0.31001 -0.31001 1.01725 D65 -2.87556 -0.00138 0.00000 -0.30838 -0.30838 3.09924 D66 -0.06060 0.00054 0.00000 0.05130 0.05090 -0.00970 D67 2.09943 0.00033 0.00000 0.05137 0.05077 2.15021 D68 -2.09229 0.00039 0.00000 0.04287 0.04236 -2.04993 Item Value Threshold Converged? Maximum Force 0.002711 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.605080 0.001800 NO RMS Displacement 0.101002 0.001200 NO Predicted change in Energy=-1.240494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511834 2.106055 -1.476970 2 1 0 2.425279 1.796402 -1.005283 3 1 0 1.260379 1.575405 -2.373870 4 6 0 1.019551 3.374776 -1.264884 5 1 0 1.560104 4.060538 -0.640404 6 1 0 0.378444 3.846938 -1.981539 7 6 0 -1.358341 2.315847 -0.343267 8 1 0 -2.277290 2.632026 -0.801850 9 6 0 -0.908582 1.022040 -0.560317 10 1 0 -1.517958 0.363453 -1.147314 11 6 0 -0.542848 3.288814 0.177940 12 1 0 0.184105 3.059050 0.933613 13 6 0 0.372604 0.655895 -0.234631 14 1 0 0.871442 1.095219 0.601086 15 8 0 0.953175 -0.560646 -0.512467 16 8 0 -0.981773 4.622611 0.189990 17 6 0 0.496991 -1.353928 -1.625925 18 1 0 -0.489135 -1.758091 -1.445702 19 1 0 0.478178 -0.788112 -2.552074 20 1 0 1.202811 -2.164291 -1.711660 21 6 0 -1.882286 4.958155 1.271138 22 1 0 -2.797064 4.382909 1.197854 23 1 0 -1.424165 4.765676 2.235140 24 1 0 -2.095415 6.011053 1.175229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073664 0.000000 3 H 1.072031 1.810763 0.000000 4 C 1.377307 2.129490 2.127342 0.000000 5 H 2.126541 2.451118 3.044771 1.073519 0.000000 6 H 2.137717 3.057336 2.468116 1.071237 1.800164 7 C 3.093089 3.876063 3.395482 2.761355 3.413145 8 H 3.884572 4.780566 4.012829 3.411047 4.097842 9 C 2.806021 3.451414 2.880899 3.122416 3.915775 10 H 3.510695 4.197932 3.269927 3.939650 4.837340 11 C 2.891256 3.526625 3.563584 2.128432 2.384879 12 H 2.912383 3.221251 3.781403 2.372982 2.318163 13 C 2.223559 2.471464 2.491984 2.978636 3.628554 14 H 2.397959 2.342325 3.038456 2.949604 3.287655 15 O 2.890270 2.822345 2.849897 4.007254 4.662626 16 O 3.915339 4.585208 4.570130 2.771109 2.732511 17 C 3.608819 3.745406 3.118200 4.771170 5.605168 18 H 4.351606 4.617596 3.877433 5.353051 6.221280 19 H 3.255841 3.586569 2.495958 4.390852 5.323013 20 H 4.287941 4.204817 3.798311 5.560077 6.326433 21 C 5.215997 5.808088 5.882638 4.166432 4.038533 22 H 5.559259 6.230305 6.091153 4.652738 4.740045 23 H 5.428944 5.842529 6.215109 4.489601 4.203788 24 H 5.940994 6.553975 6.597911 4.754695 4.523698 6 7 8 9 10 6 H 0.000000 7 C 2.836299 0.000000 8 H 3.149698 1.074586 0.000000 9 C 3.414140 1.386842 2.126912 0.000000 10 H 4.053015 2.117501 2.417096 1.072213 0.000000 11 C 2.413220 1.372353 2.097535 2.411856 3.356319 12 H 3.025995 2.135864 3.041817 2.752309 3.807035 13 C 3.637921 2.400711 3.353918 1.371704 2.119608 14 H 3.805911 2.711765 3.774192 2.126664 3.049856 15 O 4.681376 3.694042 4.551132 2.444039 2.713576 16 O 2.677199 2.397358 2.573818 3.678645 4.496254 17 C 5.214357 4.307518 4.925806 2.959118 2.690444 18 H 5.697030 4.309043 4.783845 2.947706 2.376650 19 H 4.671097 4.229207 4.727921 3.027681 2.698891 20 H 6.073491 5.338880 5.995292 3.992027 3.756404 21 C 4.114075 3.140480 3.140731 4.449194 5.205087 22 H 4.525446 2.952580 2.708242 4.237095 4.826174 23 H 4.676950 3.557271 3.808359 4.700555 5.552419 24 H 4.557253 4.062469 3.919151 5.413958 6.133762 11 12 13 14 15 11 C 0.000000 12 H 1.073449 0.000000 13 C 2.817894 2.678708 0.000000 14 H 2.644074 2.107045 1.067833 0.000000 15 O 4.187253 3.973011 1.376310 1.997140 0.000000 16 O 1.404213 2.087335 4.213012 4.005733 5.577062 17 C 5.088246 5.111116 2.447562 3.331382 1.441245 18 H 5.301919 5.414724 2.834893 3.765885 2.094054 19 H 5.011667 5.199726 2.732553 3.693780 2.106505 20 H 6.029451 5.942939 3.290032 4.010362 2.017935 21 C 2.403305 2.826747 5.085401 4.791061 6.455870 22 H 2.705321 3.272583 5.097984 4.962155 6.436477 23 H 2.681401 2.681992 5.120395 4.627332 6.447542 24 H 3.288713 3.737501 6.062717 5.770382 7.438377 16 17 18 19 20 16 O 0.000000 17 C 6.418980 0.000000 18 H 6.605417 1.080866 0.000000 19 H 6.239094 1.085474 1.760855 0.000000 20 H 7.379073 1.078064 1.760231 1.767840 0.000000 21 C 1.446511 7.341411 7.377672 7.294404 8.315296 22 H 2.090103 7.192762 7.072963 7.178345 8.205493 23 H 2.097336 7.486536 7.548670 7.575018 8.396588 24 H 2.034371 8.295178 8.355179 8.169750 9.276243 21 22 23 24 21 C 0.000000 22 H 1.083097 0.000000 23 H 1.084538 1.762761 0.000000 24 H 1.078525 1.773041 1.767753 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826974 1.754972 0.103800 2 1 0 -1.268630 2.165543 -0.784528 3 1 0 -1.488607 1.669176 0.942925 4 6 0 0.533026 1.841557 0.303496 5 1 0 1.149650 2.336142 -0.422868 6 1 0 0.950426 1.818797 1.289807 7 6 0 0.689304 -0.904945 0.543052 8 1 0 1.142673 -1.322187 1.423450 9 6 0 -0.679970 -1.034947 0.365517 10 1 0 -1.237399 -1.587491 1.096002 11 6 0 1.435162 -0.020614 -0.195195 12 1 0 1.215671 0.163898 -1.229638 13 6 0 -1.342419 -0.296487 -0.581799 14 1 0 -0.865249 -0.028472 -1.498720 15 8 0 -2.706519 -0.262951 -0.761623 16 8 0 2.773063 0.216613 0.159146 17 6 0 -3.598122 -0.545217 0.334989 18 1 0 -3.564498 -1.589115 0.613230 19 1 0 -3.374747 0.056491 1.210379 20 1 0 -4.585184 -0.305463 -0.026185 21 6 0 3.711836 -0.783162 -0.300802 22 1 0 3.491060 -1.746229 0.142886 23 1 0 3.681501 -0.880124 -1.380570 24 1 0 4.689922 -0.447201 0.005293 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8297145 0.6546043 0.5765060 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.8781755405 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.101051251 A.U. after 14 cycles Convg = 0.2501D-08 -V/T = 2.0025 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 -0.000327298 -0.000127314 -0.000835734 2 1 -0.000097875 -0.000315220 -0.000339117 3 1 0.000579471 0.000321464 0.000283386 4 6 -0.000219536 -0.000723065 0.002624797 5 1 0.000480689 0.000377417 -0.000367543 6 1 -0.000132167 -0.000659865 -0.000191668 7 6 0.000863683 0.002008520 -0.000727048 8 1 0.000560863 -0.000410550 0.000534517 9 6 -0.001710189 -0.001977258 -0.000489241 10 1 0.000859626 -0.000045581 -0.000818371 11 6 -0.001867544 -0.001022059 -0.002098484 12 1 -0.000808060 0.000543398 0.000359480 13 6 0.001267220 0.002584302 0.000637695 14 1 0.000447498 0.000305142 -0.000306641 15 8 0.000606648 -0.003676876 -0.004074952 16 8 -0.000301153 -0.000568895 0.000460692 17 6 -0.000215044 0.000669861 0.000602213 18 1 -0.001034030 -0.000303882 0.001057855 19 1 0.000786511 0.001225557 0.002794950 20 1 0.000042831 0.000185671 -0.000109955 21 6 0.000491340 0.000533858 0.000794701 22 1 0.000059020 0.000800911 0.000355300 23 1 0.000103896 0.000296309 -0.000063632 24 1 -0.000436403 -0.000021844 -0.000083199 ------------------------------------------------------------------- Cartesian Forces: Max 0.004074952 RMS 0.001118939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003784054 RMS 0.000771287 Search for a saddle point. Step number 24 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07094 0.00010 0.00229 0.00381 0.00473 Eigenvalues --- 0.01126 0.01254 0.01498 0.01803 0.01865 Eigenvalues --- 0.02240 0.02439 0.02583 0.03049 0.03542 Eigenvalues --- 0.03867 0.04196 0.04470 0.04781 0.05387 Eigenvalues --- 0.05860 0.06157 0.06232 0.07085 0.07138 Eigenvalues --- 0.07638 0.08733 0.09645 0.10566 0.10868 Eigenvalues --- 0.10914 0.11287 0.12450 0.12990 0.14198 Eigenvalues --- 0.15048 0.15175 0.16157 0.16780 0.19406 Eigenvalues --- 0.19924 0.22230 0.24702 0.31877 0.33988 Eigenvalues --- 0.36028 0.37190 0.38426 0.38982 0.39519 Eigenvalues --- 0.39866 0.40008 0.40104 0.40250 0.40305 Eigenvalues --- 0.40510 0.40565 0.40706 0.40802 0.41198 Eigenvalues --- 0.42535 0.43761 0.48601 0.51411 0.52396 Eigenvalues --- 1.19292 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 0.65626 0.54321 -0.16116 0.14940 -0.13935 D59 R3 D2 D46 D4 1 0.12514 -0.12469 0.12310 0.11069 -0.10936 RFO step: Lambda0=2.495754756D-06 Lambda=-1.51423932D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08325634 RMS(Int)= 0.00434251 Iteration 2 RMS(Cart)= 0.00587315 RMS(Int)= 0.00155623 Iteration 3 RMS(Cart)= 0.00001829 RMS(Int)= 0.00155618 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00155618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02893 -0.00014 0.00000 -0.00126 -0.00126 2.02767 R2 2.02584 -0.00053 0.00000 -0.00097 -0.00097 2.02488 R3 2.60273 -0.00012 0.00000 -0.00751 -0.00898 2.59375 R4 4.20192 -0.00141 0.00000 -0.02625 -0.02995 4.17197 R5 6.15265 -0.00082 0.00000 0.19140 0.18990 6.34255 R6 2.02866 0.00027 0.00000 0.00137 0.00137 2.03003 R7 2.02435 -0.00008 0.00000 -0.00056 -0.00056 2.02379 R8 4.02215 0.00012 0.00000 0.01648 0.01790 4.04005 R9 2.03067 -0.00083 0.00000 -0.00064 -0.00064 2.03003 R10 2.62075 0.00188 0.00000 0.00957 0.01109 2.63184 R11 2.59337 -0.00049 0.00000 -0.00376 -0.00200 2.59137 R12 2.02619 -0.00001 0.00000 -0.00225 -0.00225 2.02394 R13 2.59214 0.00110 0.00000 0.00657 0.00636 2.59850 R14 2.02852 -0.00041 0.00000 -0.00045 -0.00045 2.02808 R15 2.65358 0.00103 0.00000 -0.00201 -0.00201 2.65157 R16 2.01791 0.00009 0.00000 -0.00138 -0.00138 2.01653 R17 2.60085 0.00240 0.00000 0.01807 0.01941 2.62026 R18 2.72356 -0.00303 0.00000 -0.00716 -0.00462 2.71894 R19 2.73351 0.00099 0.00000 0.00224 0.00224 2.73575 R20 2.04254 0.00123 0.00000 0.00318 0.00318 2.04572 R21 2.05125 -0.00101 0.00000 -0.00647 -0.00421 2.04704 R22 2.03725 -0.00010 0.00000 -0.00029 -0.00029 2.03695 R23 2.04676 -0.00050 0.00000 0.00177 0.00177 2.04853 R24 2.04948 -0.00007 0.00000 -0.00057 -0.00057 2.04891 R25 2.03812 0.00007 0.00000 0.00060 0.00060 2.03872 A1 2.00904 -0.00010 0.00000 -0.00507 -0.00342 2.00562 A2 2.09683 0.00058 0.00000 0.02096 0.02145 2.11828 A3 1.57313 -0.00016 0.00000 -0.03981 -0.04040 1.53273 A4 1.73027 0.00000 0.00000 -0.10863 -0.10878 1.62149 A5 2.09551 -0.00049 0.00000 -0.00759 -0.00968 2.08583 A6 1.59524 -0.00016 0.00000 0.02311 0.02099 1.61623 A7 0.65878 0.00061 0.00000 0.08882 0.08823 0.74701 A8 1.90880 0.00031 0.00000 -0.00415 -0.00158 1.90722 A9 2.42829 -0.00070 0.00000 0.06850 0.06559 2.49388 A10 0.97895 -0.00094 0.00000 -0.03925 -0.03756 0.94138 A11 2.09213 0.00000 0.00000 0.00358 0.00329 2.09542 A12 2.11403 -0.00040 0.00000 -0.00932 -0.00865 2.10538 A13 1.90663 0.00080 0.00000 0.01184 0.00418 1.91080 A14 1.99211 0.00024 0.00000 0.00100 0.00111 1.99322 A15 1.57189 0.00038 0.00000 0.04153 0.04475 1.61663 A16 1.60279 -0.00078 0.00000 -0.04166 -0.03867 1.56411 A17 2.07720 -0.00046 0.00000 0.00528 0.00470 2.08191 A18 2.05064 -0.00003 0.00000 -0.00871 -0.00961 2.04103 A19 2.12721 0.00050 0.00000 0.00423 0.00544 2.13265 A20 2.06507 0.00056 0.00000 0.00221 0.00180 2.06688 A21 2.11153 0.00017 0.00000 -0.00520 -0.00630 2.10523 A22 2.09077 -0.00083 0.00000 -0.00352 -0.00296 2.08781 A23 1.77969 -0.00083 0.00000 0.00782 0.00645 1.78614 A24 1.55953 0.00015 0.00000 0.00117 0.00130 1.56083 A25 1.76900 -0.00001 0.00000 0.00264 0.00363 1.77262 A26 2.11534 -0.00005 0.00000 0.00146 0.00177 2.11711 A27 2.08397 0.00117 0.00000 -0.00922 -0.00929 2.07467 A28 1.99210 -0.00086 0.00000 0.00281 0.00268 1.99478 A29 1.74345 -0.00044 0.00000 -0.01060 -0.01265 1.73080 A30 1.50035 -0.00046 0.00000 -0.01327 -0.01314 1.48720 A31 1.82096 0.00102 0.00000 0.02025 0.02000 1.84096 A32 2.10869 0.00064 0.00000 0.00561 0.00484 2.11353 A33 2.19199 -0.00101 0.00000 -0.00712 -0.00584 2.18614 A34 1.90137 0.00042 0.00000 0.00364 0.00407 1.90545 A35 2.10477 -0.00071 0.00000 -0.00782 -0.00681 2.09796 A36 2.00572 0.00378 0.00000 -0.00586 -0.00586 1.99986 A37 1.94526 -0.00007 0.00000 -0.00158 -0.00182 1.94344 A38 1.95816 -0.00110 0.00000 -0.02236 -0.02116 1.93700 A39 1.84206 -0.00013 0.00000 0.00528 0.00489 1.84695 A40 1.89797 0.00109 0.00000 0.01660 0.01561 1.91358 A41 1.90658 0.00014 0.00000 0.00325 0.00324 1.90982 A42 1.91274 0.00005 0.00000 -0.00127 -0.00093 1.91180 A43 1.74783 0.00143 0.00000 -0.01523 -0.01750 1.73033 A44 1.93053 0.00096 0.00000 -0.00092 -0.00092 1.92961 A45 1.93929 -0.00010 0.00000 -0.00158 -0.00158 1.93772 A46 1.85773 -0.00003 0.00000 0.00417 0.00418 1.86191 A47 1.89932 0.00000 0.00000 0.00334 0.00334 1.90266 A48 1.92365 -0.00072 0.00000 -0.00498 -0.00498 1.91866 A49 1.91322 -0.00012 0.00000 -0.00017 -0.00017 1.91305 D1 0.01895 0.00028 0.00000 -0.02992 -0.02978 -0.01084 D2 2.70431 -0.00008 0.00000 -0.04163 -0.04007 2.66423 D3 -1.75505 -0.00072 0.00000 -0.09120 -0.09051 -1.84556 D4 -2.67864 0.00034 0.00000 -0.04999 -0.05103 -2.72966 D5 0.00672 -0.00002 0.00000 -0.06170 -0.06132 -0.05459 D6 1.83055 -0.00065 0.00000 -0.11127 -0.11176 1.71880 D7 1.79819 0.00057 0.00000 -0.07246 -0.07147 1.72672 D8 -1.79964 0.00021 0.00000 -0.08418 -0.08176 -1.88140 D9 0.02420 -0.00042 0.00000 -0.13375 -0.13220 -0.10801 D10 2.84822 -0.00036 0.00000 -0.15564 -0.15889 2.68934 D11 -0.74960 -0.00072 0.00000 -0.16735 -0.16918 -0.91878 D12 1.07423 -0.00135 0.00000 -0.21692 -0.21962 0.85461 D13 3.00182 0.00057 0.00000 0.12118 0.12078 3.12260 D14 0.89695 0.00001 0.00000 0.11785 0.11795 1.01490 D15 -0.99727 -0.00032 0.00000 0.11713 0.11693 -0.88034 D16 -1.27212 0.00047 0.00000 0.11532 0.11606 -1.15605 D17 2.90620 -0.00010 0.00000 0.11199 0.11324 3.01943 D18 1.01197 -0.00042 0.00000 0.11127 0.11221 1.12419 D19 0.86883 -0.00006 0.00000 0.11601 0.11427 0.98311 D20 -1.23604 -0.00062 0.00000 0.11267 0.11145 -1.12459 D21 -3.13026 -0.00095 0.00000 0.11195 0.11042 -3.01984 D22 -1.51963 0.00079 0.00000 0.02180 0.02043 -1.49920 D23 2.65868 0.00023 0.00000 0.01847 0.01761 2.67629 D24 0.76446 -0.00010 0.00000 0.01774 0.01658 0.78104 D25 0.94675 -0.00037 0.00000 0.00688 0.01124 0.95800 D26 3.03465 -0.00086 0.00000 0.10083 0.09579 3.13044 D27 -1.92234 0.00009 0.00000 0.10740 0.11264 -1.80970 D28 -0.51858 0.00004 0.00000 -0.01040 -0.01004 -0.52861 D29 -0.90911 0.00056 0.00000 0.11598 0.11563 -0.79348 D30 1.21698 0.00045 0.00000 0.11869 0.11856 1.33553 D31 -3.06760 -0.00040 0.00000 0.12203 0.12188 -2.94572 D32 -3.03601 0.00024 0.00000 0.09243 0.09166 -2.94435 D33 -0.90993 0.00013 0.00000 0.09514 0.09459 -0.81534 D34 1.08868 -0.00072 0.00000 0.09847 0.09791 1.18658 D35 1.25480 0.00000 0.00000 0.09060 0.09067 1.34547 D36 -2.90230 -0.00011 0.00000 0.09331 0.09360 -2.80871 D37 -0.90370 -0.00096 0.00000 0.09664 0.09692 -0.80678 D38 -0.04565 0.00016 0.00000 0.00193 0.00312 -0.04253 D39 2.90541 -0.00052 0.00000 -0.03729 -0.03726 2.86816 D40 -2.92823 0.00009 0.00000 -0.00040 0.00211 -2.92612 D41 0.02284 -0.00059 0.00000 -0.03962 -0.03826 -0.01543 D42 -1.84005 -0.00039 0.00000 -0.00921 -0.00911 -1.84916 D43 2.75716 -0.00004 0.00000 -0.01599 -0.01530 2.74187 D44 0.08886 -0.00046 0.00000 -0.00468 -0.00439 0.08447 D45 1.04629 -0.00039 0.00000 -0.00497 -0.00616 1.04013 D46 -0.63969 -0.00004 0.00000 -0.01175 -0.01235 -0.65204 D47 2.97519 -0.00046 0.00000 -0.00043 -0.00144 2.97375 D48 -1.01828 0.00040 0.00000 -0.00277 -0.00043 -1.01872 D49 0.57335 -0.00029 0.00000 -0.02374 -0.02270 0.55065 D50 -3.03783 -0.00004 0.00000 -0.01681 -0.01303 -3.05086 D51 1.93001 -0.00013 0.00000 -0.04195 -0.04078 1.88923 D52 -2.76155 -0.00082 0.00000 -0.06291 -0.06304 -2.82459 D53 -0.08954 -0.00058 0.00000 -0.05599 -0.05338 -0.14291 D54 -2.94096 0.00117 0.00000 0.15323 0.15267 -2.78829 D55 1.40748 0.00169 0.00000 0.14581 0.14634 1.55382 D56 -1.29267 0.00113 0.00000 0.15643 0.15646 -1.13620 D57 -1.52701 -0.00077 0.00000 -0.08909 -0.08774 -1.61475 D58 0.45631 -0.00105 0.00000 -0.08969 -0.09069 0.36562 D59 -3.10868 -0.00073 0.00000 -0.08259 -0.08144 3.09307 D60 -1.22152 -0.00038 0.00000 0.03260 0.03165 -1.18988 D61 0.91172 0.00020 0.00000 0.03688 0.03538 0.94711 D62 2.99387 -0.00043 0.00000 0.02639 0.02580 3.01967 D63 -1.09425 -0.00008 0.00000 0.07153 0.07153 -1.02272 D64 1.01725 0.00050 0.00000 0.07407 0.07407 1.09133 D65 3.09924 0.00028 0.00000 0.07553 0.07553 -3.10841 D66 -0.00970 -0.00104 0.00000 -0.02246 -0.02243 -0.03214 D67 2.15021 -0.00110 0.00000 -0.02779 -0.02813 2.12208 D68 -2.04993 -0.00024 0.00000 -0.01464 -0.01525 -2.06518 Item Value Threshold Converged? Maximum Force 0.003784 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.301923 0.001800 NO RMS Displacement 0.083489 0.001200 NO Predicted change in Energy=-1.176489D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493882 2.141321 -1.504900 2 1 0 2.401441 1.742659 -1.094130 3 1 0 1.175997 1.687529 -2.422055 4 6 0 1.062997 3.406257 -1.191568 5 1 0 1.631960 4.016254 -0.514675 6 1 0 0.454541 3.960727 -1.876592 7 6 0 -1.365209 2.306157 -0.418527 8 1 0 -2.261474 2.625630 -0.917176 9 6 0 -0.892181 1.013325 -0.629423 10 1 0 -1.461827 0.358012 -1.256447 11 6 0 -0.592159 3.282301 0.155918 12 1 0 0.088561 3.056641 0.954344 13 6 0 0.392924 0.671867 -0.279099 14 1 0 0.879127 1.133827 0.550904 15 8 0 0.994922 -0.550297 -0.537009 16 8 0 -1.058240 4.605771 0.151432 17 6 0 0.483915 -1.403872 -1.576445 18 1 0 -0.491994 -1.796081 -1.320156 19 1 0 0.427366 -0.874810 -2.520013 20 1 0 1.186297 -2.217166 -1.660700 21 6 0 -1.874099 4.960858 1.293412 22 1 0 -2.741374 4.313677 1.357625 23 1 0 -1.307660 4.884906 2.214794 24 1 0 -2.187672 5.982300 1.144320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072998 0.000000 3 H 1.071519 1.807799 0.000000 4 C 1.372554 2.137401 2.116813 0.000000 5 H 2.124849 2.469231 3.044497 1.074244 0.000000 6 H 2.128057 3.053276 2.446520 1.070941 1.801171 7 C 3.062969 3.868025 3.294625 2.775607 3.452057 8 H 3.831798 4.749076 3.867933 3.425898 4.153875 9 C 2.780670 3.405264 2.818766 3.140836 3.924543 10 H 3.460944 4.107120 3.175590 3.958629 4.848142 11 C 2.900297 3.590927 3.509362 2.137902 2.436204 12 H 2.976679 3.357411 3.802244 2.382581 2.336869 13 C 2.207712 2.417646 2.497406 2.959474 3.574302 14 H 2.370505 2.322553 3.038619 2.869487 3.163954 15 O 2.903546 2.747058 2.931562 4.010910 4.610825 16 O 3.915390 4.660281 4.486735 2.782468 2.833445 17 C 3.686942 3.716206 3.278840 4.860124 5.641199 18 H 4.413725 4.576651 4.016455 5.431285 6.240451 19 H 3.356331 3.575089 2.671259 4.527287 5.421710 20 H 4.372104 4.180645 3.978243 5.644305 6.353544 21 C 5.208036 5.859812 5.815709 4.149511 4.056342 22 H 5.554329 6.250582 6.043875 4.668514 4.766552 23 H 5.404815 5.880487 6.155660 4.405646 4.104379 24 H 5.943511 6.636653 6.517543 4.760170 4.605127 6 7 8 9 10 6 H 0.000000 7 C 2.859204 0.000000 8 H 3.174854 1.074246 0.000000 9 C 3.472214 1.392712 2.134781 0.000000 10 H 4.127542 2.122903 2.428298 1.071023 0.000000 11 C 2.384731 1.371295 2.090301 2.419716 3.361928 12 H 2.994247 2.135754 3.034966 2.765016 3.817577 13 C 3.656827 2.404449 3.357106 1.375069 2.119862 14 H 3.750250 2.711309 3.774137 2.131953 3.057527 15 O 4.736648 3.707234 4.564554 2.452470 2.716290 16 O 2.611028 2.388997 2.551598 3.680078 4.493157 17 C 5.373069 4.303992 4.920232 2.938253 2.644342 18 H 5.860580 4.289965 4.779643 2.920621 2.363209 19 H 4.878232 4.212852 4.695958 2.980032 2.585633 20 H 6.224825 5.339816 5.991046 3.977396 3.715848 21 C 4.058541 3.199553 3.238835 4.499386 5.278062 22 H 4.560548 3.013085 2.873069 4.273195 4.910997 23 H 4.549605 3.686141 3.977855 4.821964 5.706667 24 H 4.493768 4.078352 3.939853 5.432787 6.158177 11 12 13 14 15 11 C 0.000000 12 H 1.073213 0.000000 13 C 2.823826 2.702067 0.000000 14 H 2.633750 2.117775 1.067101 0.000000 15 O 4.205684 4.006947 1.386580 2.008292 0.000000 16 O 1.403148 2.087971 4.215072 3.995918 5.592357 17 C 5.110698 5.143673 2.449505 3.334924 1.438800 18 H 5.289499 5.390669 2.820930 3.737004 2.091941 19 H 5.047931 5.257590 2.723067 3.697194 2.087998 20 H 6.058642 5.988031 3.299208 4.026748 2.019346 21 C 2.398920 2.755548 5.099767 4.772603 6.477233 22 H 2.669636 3.122708 5.075969 4.885721 6.419329 23 H 2.705412 2.623113 5.182778 4.649856 6.512736 24 H 3.288251 3.711713 6.073409 5.767590 7.458592 16 17 18 19 20 16 O 0.000000 17 C 6.440466 0.000000 18 H 6.593172 1.082548 0.000000 19 H 6.275381 1.083248 1.770203 0.000000 20 H 7.407715 1.077909 1.763503 1.765310 0.000000 21 C 1.447699 7.369267 7.375445 7.341251 8.343670 22 H 2.091210 7.190383 7.039842 7.210921 8.196877 23 H 2.097043 7.558569 7.602419 7.655262 8.466328 24 H 2.038695 8.312368 8.333798 8.202787 9.299626 21 22 23 24 21 C 0.000000 22 H 1.084035 0.000000 23 H 1.084236 1.765383 0.000000 24 H 1.078842 1.770985 1.767657 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792950 1.762807 0.170207 2 1 0 -1.332542 2.171922 -0.662133 3 1 0 -1.367180 1.646967 1.067421 4 6 0 0.574287 1.853717 0.249586 5 1 0 1.128182 2.333290 -0.536041 6 1 0 1.066396 1.860031 1.200745 7 6 0 0.663056 -0.901054 0.577231 8 1 0 1.101605 -1.303043 1.471705 9 6 0 -0.712158 -1.008370 0.385094 10 1 0 -1.290889 -1.527239 1.121936 11 6 0 1.441312 -0.054853 -0.170239 12 1 0 1.251303 0.100618 -1.214993 13 6 0 -1.348517 -0.243686 -0.564179 14 1 0 -0.851192 0.045581 -1.462900 15 8 0 -2.719384 -0.197042 -0.767034 16 8 0 2.775704 0.152425 0.210889 17 6 0 -3.620149 -0.601198 0.279592 18 1 0 -3.556687 -1.665878 0.464900 19 1 0 -3.418295 -0.059519 1.195705 20 1 0 -4.609010 -0.357040 -0.073151 21 6 0 3.718670 -0.783405 -0.364321 22 1 0 3.459778 -1.800330 -0.092345 23 1 0 3.738314 -0.700932 -1.445237 24 1 0 4.688347 -0.531234 0.035726 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8213261 0.6497894 0.5733030 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.1567900188 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.101456672 A.U. after 13 cycles Convg = 0.4509D-08 -V/T = 2.0025 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 0.002359214 -0.004112856 -0.002294728 2 1 0.000614045 0.001189581 -0.000112427 3 1 0.001138279 -0.000204809 -0.000569765 4 6 -0.000840155 0.002188723 0.000239142 5 1 -0.000267186 -0.000379307 0.000467784 6 1 -0.000254222 0.000128139 0.000079242 7 6 0.001111766 -0.001384322 -0.000075986 8 1 0.000110866 -0.001115867 0.000388969 9 6 0.002509892 0.003836839 -0.000254699 10 1 -0.000582124 -0.000542162 0.000240452 11 6 -0.002359752 -0.002235384 -0.000806995 12 1 0.000309168 0.000283325 0.000241831 13 6 -0.001833556 -0.003804234 -0.000293300 14 1 -0.000023421 -0.001168011 0.000635086 15 8 -0.001312240 0.003966875 0.000622927 16 8 -0.000834437 0.000178149 0.001086604 17 6 0.000434904 0.002108584 0.000589433 18 1 -0.000024345 0.000353863 -0.000294244 19 1 -0.001109617 -0.000284821 -0.000075640 20 1 0.000148978 0.000043969 0.000303888 21 6 -0.000338194 0.000233243 -0.000276197 22 1 0.000526263 0.000874847 0.000319374 23 1 0.000055757 -0.000094202 0.000111675 24 1 0.000460117 -0.000060163 -0.000272426 ------------------------------------------------------------------- Cartesian Forces: Max 0.004112856 RMS 0.001306286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004634446 RMS 0.000855285 Search for a saddle point. Step number 25 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07086 0.00137 0.00230 0.00374 0.00480 Eigenvalues --- 0.01142 0.01246 0.01498 0.01810 0.01854 Eigenvalues --- 0.02239 0.02436 0.02606 0.03028 0.03536 Eigenvalues --- 0.03868 0.04190 0.04472 0.04762 0.05365 Eigenvalues --- 0.05867 0.06100 0.06230 0.07085 0.07101 Eigenvalues --- 0.07641 0.08727 0.09637 0.10566 0.10865 Eigenvalues --- 0.10876 0.11239 0.12449 0.12972 0.14129 Eigenvalues --- 0.15037 0.15122 0.16162 0.16734 0.19209 Eigenvalues --- 0.19944 0.22237 0.24724 0.31879 0.33930 Eigenvalues --- 0.35913 0.37151 0.38425 0.38982 0.39518 Eigenvalues --- 0.39865 0.40007 0.40101 0.40250 0.40307 Eigenvalues --- 0.40510 0.40561 0.40705 0.40799 0.41189 Eigenvalues --- 0.42534 0.43736 0.48684 0.51399 0.52302 Eigenvalues --- 1.19444 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.65684 -0.54216 0.16210 -0.14952 0.13891 R3 D59 D2 D46 D10 1 0.12449 -0.12378 -0.12336 -0.11147 0.11045 RFO step: Lambda0=1.634531824D-05 Lambda=-6.07827557D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01657163 RMS(Int)= 0.00016714 Iteration 2 RMS(Cart)= 0.00019518 RMS(Int)= 0.00007286 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02767 0.00003 0.00000 0.00034 0.00034 2.02801 R2 2.02488 0.00024 0.00000 0.00072 0.00072 2.02559 R3 2.59375 0.00253 0.00000 0.01011 0.01014 2.60389 R4 4.17197 0.00112 0.00000 0.02469 0.02475 4.19672 R5 6.34255 -0.00146 0.00000 0.04313 0.04319 6.38573 R6 2.03003 -0.00006 0.00000 -0.00027 -0.00027 2.02976 R7 2.02379 0.00016 0.00000 0.00039 0.00039 2.02418 R8 4.04005 0.00116 0.00000 -0.01676 -0.01680 4.02324 R9 2.03003 -0.00060 0.00000 0.00016 0.00016 2.03019 R10 2.63184 -0.00279 0.00000 -0.00927 -0.00930 2.62254 R11 2.59137 -0.00088 0.00000 -0.00089 -0.00094 2.59043 R12 2.02394 0.00050 0.00000 0.00152 0.00152 2.02547 R13 2.59850 -0.00203 0.00000 -0.00213 -0.00212 2.59639 R14 2.02808 0.00032 0.00000 0.00105 0.00105 2.02913 R15 2.65157 0.00111 0.00000 -0.00062 -0.00062 2.65094 R16 2.01653 -0.00002 0.00000 0.00050 0.00050 2.01702 R17 2.62026 -0.00463 0.00000 -0.01500 -0.01506 2.60519 R18 2.71894 -0.00026 0.00000 -0.00091 -0.00098 2.71796 R19 2.73575 -0.00026 0.00000 -0.00273 -0.00273 2.73302 R20 2.04572 -0.00018 0.00000 -0.00082 -0.00082 2.04490 R21 2.04704 -0.00021 0.00000 0.00135 0.00132 2.04837 R22 2.03695 0.00004 0.00000 -0.00001 -0.00001 2.03694 R23 2.04853 -0.00092 0.00000 -0.00132 -0.00132 2.04721 R24 2.04891 0.00013 0.00000 0.00055 0.00055 2.04945 R25 2.03872 -0.00015 0.00000 -0.00040 -0.00040 2.03832 A1 2.00562 0.00001 0.00000 0.00343 0.00317 2.00880 A2 2.11828 0.00009 0.00000 -0.00916 -0.00912 2.10916 A3 1.53273 0.00099 0.00000 0.02380 0.02382 1.55655 A4 1.62149 0.00123 0.00000 0.03532 0.03536 1.65685 A5 2.08583 -0.00014 0.00000 0.00061 0.00078 2.08661 A6 1.61623 0.00063 0.00000 0.00729 0.00727 1.62350 A7 0.74701 0.00012 0.00000 0.00043 0.00089 0.74790 A8 1.90722 -0.00141 0.00000 -0.01630 -0.01644 1.89078 A9 2.49388 -0.00154 0.00000 -0.02825 -0.02830 2.46558 A10 0.94138 0.00018 0.00000 -0.00323 -0.00333 0.93806 A11 2.09542 -0.00021 0.00000 -0.00606 -0.00599 2.08943 A12 2.10538 0.00029 0.00000 0.00493 0.00482 2.11020 A13 1.91080 0.00000 0.00000 0.01373 0.01379 1.92459 A14 1.99322 0.00004 0.00000 -0.00059 -0.00057 1.99265 A15 1.61663 -0.00006 0.00000 -0.01584 -0.01584 1.60079 A16 1.56411 -0.00020 0.00000 0.00511 0.00496 1.56907 A17 2.08191 -0.00078 0.00000 -0.00114 -0.00110 2.08080 A18 2.04103 0.00102 0.00000 0.00516 0.00519 2.04622 A19 2.13265 -0.00023 0.00000 -0.00518 -0.00525 2.12739 A20 2.06688 -0.00056 0.00000 -0.00187 -0.00198 2.06490 A21 2.10523 0.00113 0.00000 0.00923 0.00910 2.11434 A22 2.08781 -0.00042 0.00000 -0.00179 -0.00190 2.08591 A23 1.78614 0.00016 0.00000 0.01026 0.01020 1.79634 A24 1.56083 -0.00022 0.00000 -0.00588 -0.00587 1.55496 A25 1.77262 -0.00100 0.00000 -0.00445 -0.00445 1.76817 A26 2.11711 -0.00010 0.00000 0.00026 0.00027 2.11738 A27 2.07467 0.00112 0.00000 0.00192 0.00194 2.07661 A28 1.99478 -0.00060 0.00000 -0.00266 -0.00268 1.99209 A29 1.73080 0.00030 0.00000 0.00206 0.00212 1.73292 A30 1.48720 0.00077 0.00000 0.00871 0.00873 1.49593 A31 1.84096 -0.00075 0.00000 -0.00871 -0.00871 1.83225 A32 2.11353 -0.00004 0.00000 -0.00465 -0.00467 2.10886 A33 2.18614 0.00030 0.00000 0.00158 0.00154 2.18769 A34 1.90545 -0.00040 0.00000 0.00226 0.00230 1.90775 A35 2.09796 -0.00017 0.00000 -0.00193 -0.00205 2.09591 A36 1.99986 0.00383 0.00000 0.00524 0.00524 2.00511 A37 1.94344 -0.00062 0.00000 -0.00173 -0.00171 1.94173 A38 1.93700 0.00186 0.00000 0.01166 0.01162 1.94861 A39 1.84695 -0.00047 0.00000 -0.00184 -0.00184 1.84511 A40 1.91358 -0.00066 0.00000 -0.00766 -0.00762 1.90596 A41 1.90982 0.00022 0.00000 -0.00029 -0.00030 1.90952 A42 1.91180 -0.00032 0.00000 0.00005 0.00002 1.91182 A43 1.73033 -0.00180 0.00000 -0.01796 -0.01788 1.71245 A44 1.92961 0.00101 0.00000 0.00261 0.00261 1.93222 A45 1.93772 -0.00009 0.00000 -0.00023 -0.00023 1.93748 A46 1.86191 -0.00089 0.00000 -0.00313 -0.00313 1.85878 A47 1.90266 -0.00017 0.00000 -0.00106 -0.00107 1.90160 A48 1.91866 0.00005 0.00000 0.00189 0.00189 1.92056 A49 1.91305 0.00008 0.00000 -0.00007 -0.00007 1.91298 D1 -0.01084 -0.00023 0.00000 -0.01243 -0.01244 -0.02328 D2 2.66423 0.00007 0.00000 -0.01683 -0.01687 2.64736 D3 -1.84556 -0.00005 0.00000 0.00128 0.00127 -1.84429 D4 -2.72966 -0.00014 0.00000 0.00072 0.00063 -2.72903 D5 -0.05459 0.00016 0.00000 -0.00368 -0.00380 -0.05839 D6 1.71880 0.00004 0.00000 0.01443 0.01435 1.73314 D7 1.72672 0.00010 0.00000 0.00227 0.00221 1.72893 D8 -1.88140 0.00039 0.00000 -0.00212 -0.00221 -1.88361 D9 -0.10801 0.00028 0.00000 0.01599 0.01593 -0.09208 D10 2.68934 -0.00076 0.00000 -0.01164 -0.01145 2.67788 D11 -0.91878 -0.00046 0.00000 -0.01604 -0.01588 -0.93466 D12 0.85461 -0.00058 0.00000 0.00208 0.00226 0.85687 D13 3.12260 -0.00032 0.00000 -0.02281 -0.02287 3.09973 D14 1.01490 -0.00038 0.00000 -0.01930 -0.01938 0.99552 D15 -0.88034 -0.00016 0.00000 -0.02391 -0.02397 -0.90431 D16 -1.15605 -0.00029 0.00000 -0.01875 -0.01873 -1.17479 D17 3.01943 -0.00035 0.00000 -0.01524 -0.01525 3.00419 D18 1.12419 -0.00013 0.00000 -0.01985 -0.01983 1.10435 D19 0.98311 -0.00055 0.00000 -0.01937 -0.01925 0.96386 D20 -1.12459 -0.00062 0.00000 -0.01586 -0.01576 -1.14035 D21 -3.01984 -0.00040 0.00000 -0.02046 -0.02035 -3.04019 D22 -1.49920 0.00046 0.00000 0.00389 0.00385 -1.49535 D23 2.67629 0.00040 0.00000 0.00740 0.00734 2.68363 D24 0.78104 0.00062 0.00000 0.00280 0.00275 0.78379 D25 0.95800 0.00054 0.00000 0.00647 0.00633 0.96432 D26 3.13044 -0.00109 0.00000 -0.03329 -0.03324 3.09720 D27 -1.80970 0.00098 0.00000 0.00871 0.00862 -1.80107 D28 -0.52861 0.00020 0.00000 0.00323 0.00322 -0.52539 D29 -0.79348 0.00011 0.00000 -0.00820 -0.00823 -0.80171 D30 1.33553 -0.00003 0.00000 -0.00814 -0.00818 1.32735 D31 -2.94572 -0.00077 0.00000 -0.01253 -0.01255 -2.95827 D32 -2.94435 0.00037 0.00000 0.00169 0.00172 -2.94264 D33 -0.81534 0.00023 0.00000 0.00176 0.00176 -0.81358 D34 1.18658 -0.00052 0.00000 -0.00263 -0.00260 1.18398 D35 1.34547 0.00034 0.00000 0.00225 0.00228 1.34775 D36 -2.80871 0.00020 0.00000 0.00232 0.00233 -2.80638 D37 -0.80678 -0.00055 0.00000 -0.00207 -0.00204 -0.80882 D38 -0.04253 -0.00010 0.00000 -0.00332 -0.00333 -0.04587 D39 2.86816 0.00061 0.00000 0.02362 0.02364 2.89180 D40 -2.92612 -0.00031 0.00000 0.00121 0.00117 -2.92494 D41 -0.01543 0.00041 0.00000 0.02815 0.02815 0.01272 D42 -1.84916 0.00003 0.00000 -0.01347 -0.01347 -1.86263 D43 2.74187 0.00022 0.00000 -0.01300 -0.01299 2.72888 D44 0.08447 -0.00060 0.00000 -0.01117 -0.01116 0.07331 D45 1.04013 -0.00002 0.00000 -0.01873 -0.01874 1.02139 D46 -0.65204 0.00017 0.00000 -0.01826 -0.01825 -0.67029 D47 2.97375 -0.00065 0.00000 -0.01644 -0.01643 2.95732 D48 -1.01872 -0.00098 0.00000 -0.01169 -0.01173 -1.03044 D49 0.55065 0.00011 0.00000 -0.00093 -0.00095 0.54971 D50 -3.05086 -0.00040 0.00000 -0.00269 -0.00276 -3.05362 D51 1.88923 -0.00027 0.00000 0.01559 0.01558 1.90481 D52 -2.82459 0.00082 0.00000 0.02635 0.02636 -2.79823 D53 -0.14291 0.00031 0.00000 0.02459 0.02455 -0.11836 D54 -2.78829 0.00113 0.00000 0.00444 0.00441 -2.78388 D55 1.55382 0.00113 0.00000 -0.00593 -0.00591 1.54791 D56 -1.13620 0.00027 0.00000 -0.00490 -0.00489 -1.14110 D57 -1.61475 0.00012 0.00000 -0.01757 -0.01757 -1.63231 D58 0.36562 0.00005 0.00000 -0.02155 -0.02148 0.34414 D59 3.09307 -0.00035 0.00000 -0.02469 -0.02469 3.06838 D60 -1.18988 0.00042 0.00000 0.02503 0.02507 -1.16481 D61 0.94711 0.00045 0.00000 0.02223 0.02229 0.96940 D62 3.01967 0.00078 0.00000 0.02742 0.02745 3.04712 D63 -1.02272 -0.00037 0.00000 0.01840 0.01840 -1.00432 D64 1.09133 0.00004 0.00000 0.01866 0.01866 1.10999 D65 -3.10841 -0.00046 0.00000 0.01654 0.01655 -3.09187 D66 -0.03214 0.00057 0.00000 -0.00588 -0.00585 -0.03799 D67 2.12208 0.00059 0.00000 -0.00546 -0.00546 2.11661 D68 -2.06518 0.00025 0.00000 -0.01051 -0.01049 -2.07566 Item Value Threshold Converged? Maximum Force 0.004634 0.000450 NO RMS Force 0.000855 0.000300 NO Maximum Displacement 0.079087 0.001800 NO RMS Displacement 0.016606 0.001200 NO Predicted change in Energy=-3.023770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514464 2.144896 -1.502972 2 1 0 2.430993 1.773499 -1.086139 3 1 0 1.217848 1.689589 -2.426920 4 6 0 1.054420 3.404912 -1.187723 5 1 0 1.607417 4.016938 -0.499745 6 1 0 0.447793 3.957361 -1.876318 7 6 0 -1.369984 2.294483 -0.409052 8 1 0 -2.277303 2.603919 -0.894034 9 6 0 -0.886181 1.012850 -0.631110 10 1 0 -1.460297 0.353069 -1.250706 11 6 0 -0.593707 3.274201 0.153647 12 1 0 0.093123 3.054021 0.949110 13 6 0 0.396177 0.666638 -0.279785 14 1 0 0.874470 1.119652 0.560024 15 8 0 0.996979 -0.544897 -0.547703 16 8 0 -1.059099 4.597558 0.147395 17 6 0 0.473674 -1.396089 -1.582247 18 1 0 -0.507336 -1.771651 -1.322350 19 1 0 0.417383 -0.880380 -2.533993 20 1 0 1.163959 -2.220390 -1.659144 21 6 0 -1.871345 4.962398 1.287043 22 1 0 -2.731010 4.308381 1.369858 23 1 0 -1.298147 4.908834 2.206155 24 1 0 -2.194251 5.978002 1.120542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073177 0.000000 3 H 1.071898 1.810098 0.000000 4 C 1.377920 2.137002 2.122416 0.000000 5 H 2.125946 2.460721 3.046690 1.074102 0.000000 6 H 2.135932 3.053967 2.457425 1.071149 1.800897 7 C 3.088540 3.895805 3.336849 2.777970 3.440929 8 H 3.867688 4.784825 3.924516 3.439218 4.152486 9 C 2.793701 3.433552 2.847779 3.130129 3.906383 10 H 3.481879 4.145701 3.215933 3.954935 4.837225 11 C 2.909314 3.596941 3.528747 2.129010 2.413199 12 H 2.976479 3.353745 3.811070 2.369234 2.306399 13 C 2.220810 2.452717 2.516299 2.959016 3.569313 14 H 2.390956 2.357993 3.060159 2.882605 3.170897 15 O 2.900917 2.778718 2.927997 4.001739 4.602746 16 O 3.919501 4.655926 4.501985 2.769821 2.804678 17 C 3.691626 3.758126 3.284612 4.852064 5.635427 18 H 4.411308 4.610603 4.022004 5.408697 6.217445 19 H 3.379185 3.632353 2.693873 4.536738 5.434894 20 H 4.382119 4.229050 3.985012 5.646083 6.359648 21 C 5.214040 5.857574 5.835059 4.136464 4.023468 22 H 5.563980 6.253304 6.071826 4.656926 4.733108 23 H 5.413664 5.880136 6.177310 4.394856 4.069359 24 H 5.943913 6.628738 6.528200 4.743706 4.574253 6 7 8 9 10 6 H 0.000000 7 C 2.867463 0.000000 8 H 3.197317 1.074331 0.000000 9 C 3.464126 1.387788 2.129754 0.000000 10 H 4.125908 2.117929 2.420959 1.071830 0.000000 11 C 2.381635 1.370797 2.093181 2.411450 3.355026 12 H 2.987449 2.135927 3.036230 2.760889 3.814111 13 C 3.657928 2.405392 3.358252 1.373948 2.118374 14 H 3.764360 2.712362 3.775050 2.128402 3.052462 15 O 4.726219 3.699164 4.555866 2.445368 2.709014 16 O 2.603073 2.389652 2.557966 3.672342 4.486795 17 C 5.361583 4.289030 4.903221 2.925211 2.628634 18 H 5.834443 4.255786 4.739393 2.893922 2.329743 19 H 4.882336 4.217797 4.700122 2.984052 2.587258 20 H 6.222915 5.326131 5.975085 3.964060 3.698139 21 C 4.049117 3.200917 3.237950 4.499865 5.277787 22 H 4.556935 3.012092 2.869886 4.274083 4.911879 23 H 4.540946 3.698554 3.985292 4.837197 5.721116 24 H 4.477114 4.072762 3.930630 5.425133 6.148283 11 12 13 14 15 11 C 0.000000 12 H 1.073768 0.000000 13 C 2.822609 2.702152 0.000000 14 H 2.638706 2.122186 1.067364 0.000000 15 O 4.196152 4.001202 1.378608 2.003196 0.000000 16 O 1.402819 2.086352 4.213364 4.000597 5.581708 17 C 5.095512 5.133816 2.440749 3.328501 1.438282 18 H 5.258008 5.367233 2.801523 3.716497 2.089968 19 H 5.050372 5.264662 2.734076 3.712412 2.096146 20 H 6.046994 5.980727 3.290449 4.020497 2.017538 21 C 2.401448 2.759571 5.103936 4.778572 6.474865 22 H 2.667726 3.118682 5.075718 4.880912 6.413209 23 H 2.716809 2.637447 5.200659 4.667752 6.526448 24 H 3.287425 3.716333 6.073041 5.773629 7.450853 16 17 18 19 20 16 O 0.000000 17 C 6.423773 0.000000 18 H 6.559833 1.082116 0.000000 19 H 6.275161 1.083948 1.765657 0.000000 20 H 7.395268 1.077905 1.762959 1.765889 0.000000 21 C 1.446254 7.359504 7.349616 7.346880 8.335798 22 H 2.091250 7.178155 7.011383 7.216348 8.183550 23 H 2.095837 7.565936 7.596355 7.676396 8.475160 24 H 2.034997 8.294584 8.298827 8.198394 9.285358 21 22 23 24 21 C 0.000000 22 H 1.083337 0.000000 23 H 1.084524 1.764379 0.000000 24 H 1.078631 1.771413 1.767677 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795646 1.778619 0.167587 2 1 0 -1.311875 2.209095 -0.669017 3 1 0 -1.381136 1.676824 1.059666 4 6 0 0.577681 1.843119 0.259645 5 1 0 1.142517 2.310996 -0.525050 6 1 0 1.065615 1.846457 1.213202 7 6 0 0.658955 -0.916885 0.564421 8 1 0 1.096147 -1.342014 1.448907 9 6 0 -0.713218 -1.006009 0.376923 10 1 0 -1.292347 -1.537555 1.105543 11 6 0 1.435751 -0.057659 -0.168655 12 1 0 1.248251 0.111891 -1.212242 13 6 0 -1.352311 -0.241241 -0.568816 14 1 0 -0.856764 0.039119 -1.471644 15 8 0 -2.716270 -0.186808 -0.761723 16 8 0 2.768890 0.149430 0.215734 17 6 0 -3.609718 -0.607927 0.283775 18 1 0 -3.528168 -1.671707 0.464598 19 1 0 -3.423242 -0.073787 1.208364 20 1 0 -4.601856 -0.379862 -0.070523 21 6 0 3.719475 -0.774632 -0.362321 22 1 0 3.457953 -1.796843 -0.116740 23 1 0 3.756705 -0.670021 -1.441146 24 1 0 4.681424 -0.527881 0.058645 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8168177 0.6516094 0.5741684 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.4199087836 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.101691380 A.U. after 12 cycles Convg = 0.4478D-08 -V/T = 2.0025 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 -0.001406003 0.000438426 -0.000008458 2 1 -0.000334035 -0.000023405 0.000588215 3 1 0.000848408 -0.000351023 -0.000067188 4 6 0.000434780 -0.000465183 -0.000040730 5 1 0.000392118 0.000178211 -0.000419664 6 1 -0.000283859 -0.000371328 0.000013886 7 6 0.001114541 0.000576591 -0.001580291 8 1 0.000541139 -0.000638474 0.000165835 9 6 -0.000094317 -0.001713102 -0.000254260 10 1 0.000027057 0.000060931 -0.000031441 11 6 -0.000075322 -0.000467715 0.000536608 12 1 -0.000291419 -0.000102989 0.000139095 13 6 -0.000774384 0.002019000 -0.000040156 14 1 0.000728495 -0.000379869 -0.000031929 15 8 -0.000060945 -0.001051446 -0.001350428 16 8 -0.001249702 0.000137043 0.000403405 17 6 0.000279614 0.000223243 0.000200674 18 1 -0.000182521 -0.000188984 0.000112374 19 1 -0.000112036 0.000794784 0.000998117 20 1 0.000088747 0.000064852 0.000079100 21 6 0.000369319 0.000601183 0.000384939 22 1 -0.000005154 0.000682752 0.000111545 23 1 -0.000044404 -0.000070182 0.000037271 24 1 0.000089886 0.000046683 0.000053481 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019000 RMS 0.000600783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003141921 RMS 0.000460259 Search for a saddle point. Step number 26 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07077 -0.00043 0.00175 0.00237 0.00509 Eigenvalues --- 0.01173 0.01282 0.01490 0.01849 0.02116 Eigenvalues --- 0.02259 0.02459 0.02499 0.03041 0.03580 Eigenvalues --- 0.03866 0.04167 0.04485 0.04905 0.05412 Eigenvalues --- 0.05882 0.06094 0.06241 0.07094 0.07172 Eigenvalues --- 0.07648 0.08748 0.09635 0.10568 0.10862 Eigenvalues --- 0.10876 0.11476 0.12456 0.13000 0.14154 Eigenvalues --- 0.15035 0.15160 0.16160 0.16960 0.19205 Eigenvalues --- 0.19953 0.22234 0.24718 0.31878 0.34012 Eigenvalues --- 0.35925 0.37172 0.38435 0.38985 0.39518 Eigenvalues --- 0.39867 0.40009 0.40103 0.40251 0.40314 Eigenvalues --- 0.40510 0.40562 0.40707 0.40800 0.41189 Eigenvalues --- 0.42539 0.43794 0.48713 0.51401 0.52318 Eigenvalues --- 1.19757 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.65627 -0.54557 0.16048 -0.14920 0.13891 D59 R3 D2 D4 D10 1 -0.12419 0.12330 -0.12095 0.11086 0.10981 RFO step: Lambda0=1.880305710D-07 Lambda=-7.75941220D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.05190854 RMS(Int)= 0.00470294 Iteration 2 RMS(Cart)= 0.00513434 RMS(Int)= 0.00079968 Iteration 3 RMS(Cart)= 0.00001055 RMS(Int)= 0.00079962 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02801 -0.00005 0.00000 0.00100 0.00100 2.02901 R2 2.02559 -0.00003 0.00000 0.00030 0.00030 2.02590 R3 2.60389 -0.00075 0.00000 -0.00497 -0.00542 2.59847 R4 4.19672 -0.00063 0.00000 0.03242 0.03139 4.22812 R5 6.38573 -0.00049 0.00000 0.25556 0.25466 6.64040 R6 2.02976 0.00003 0.00000 -0.00042 -0.00042 2.02933 R7 2.02418 -0.00004 0.00000 0.00032 0.00032 2.02450 R8 4.02324 0.00030 0.00000 -0.01866 -0.01843 4.00482 R9 2.03019 -0.00072 0.00000 -0.00079 -0.00079 2.02941 R10 2.62254 0.00048 0.00000 0.00005 0.00052 2.62306 R11 2.59043 0.00055 0.00000 0.00002 0.00068 2.59111 R12 2.02547 -0.00003 0.00000 -0.00154 -0.00154 2.02392 R13 2.59639 -0.00065 0.00000 -0.00173 -0.00189 2.59449 R14 2.02913 -0.00006 0.00000 0.00037 0.00037 2.02949 R15 2.65094 0.00159 0.00000 0.00436 0.00436 2.65531 R16 2.01702 0.00014 0.00000 0.00018 0.00018 2.01720 R17 2.60519 0.00052 0.00000 0.00763 0.00801 2.61320 R18 2.71796 -0.00109 0.00000 -0.00540 -0.00390 2.71406 R19 2.73302 0.00055 0.00000 0.00010 0.00010 2.73313 R20 2.04490 0.00026 0.00000 -0.00030 -0.00030 2.04460 R21 2.04837 -0.00047 0.00000 -0.00633 -0.00490 2.04347 R22 2.03694 0.00000 0.00000 -0.00010 -0.00010 2.03684 R23 2.04721 -0.00040 0.00000 0.00094 0.00094 2.04815 R24 2.04945 0.00001 0.00000 0.00022 0.00022 2.04967 R25 2.03832 0.00001 0.00000 0.00010 0.00010 2.03842 A1 2.00880 -0.00007 0.00000 -0.00916 -0.00906 1.99974 A2 2.10916 -0.00018 0.00000 -0.01708 -0.01711 2.09205 A3 1.55655 -0.00020 0.00000 -0.00176 -0.00030 1.55626 A4 1.65685 -0.00001 0.00000 0.08066 0.07892 1.73577 A5 2.08661 0.00025 0.00000 0.02726 0.02758 2.11419 A6 1.62350 -0.00026 0.00000 -0.01402 -0.01621 1.60729 A7 0.74790 -0.00003 0.00000 -0.02650 -0.02109 0.72681 A8 1.89078 0.00039 0.00000 0.01000 0.00974 1.90052 A9 2.46558 0.00014 0.00000 -0.07159 -0.07037 2.39521 A10 0.93806 -0.00034 0.00000 -0.03291 -0.03197 0.90608 A11 2.08943 -0.00014 0.00000 0.00205 0.00195 2.09138 A12 2.11020 -0.00003 0.00000 -0.00452 -0.00431 2.10589 A13 1.92459 0.00006 0.00000 0.00217 -0.00030 1.92429 A14 1.99265 0.00011 0.00000 -0.00032 -0.00025 1.99240 A15 1.60079 0.00017 0.00000 -0.02468 -0.02332 1.57747 A16 1.56907 -0.00007 0.00000 0.02856 0.02936 1.59844 A17 2.08080 -0.00076 0.00000 -0.00006 -0.00039 2.08042 A18 2.04622 0.00022 0.00000 -0.00340 -0.00377 2.04244 A19 2.12739 0.00061 0.00000 0.00959 0.00986 2.13726 A20 2.06490 0.00020 0.00000 -0.00441 -0.00432 2.06058 A21 2.11434 -0.00040 0.00000 0.00220 0.00175 2.11608 A22 2.08591 0.00017 0.00000 0.00253 0.00283 2.08874 A23 1.79634 -0.00091 0.00000 -0.01243 -0.01316 1.78318 A24 1.55496 0.00040 0.00000 0.01575 0.01575 1.57071 A25 1.76817 -0.00019 0.00000 0.01150 0.01199 1.78016 A26 2.11738 -0.00024 0.00000 -0.01025 -0.01000 2.10738 A27 2.07661 0.00104 0.00000 -0.00242 -0.00245 2.07416 A28 1.99209 -0.00051 0.00000 0.00655 0.00631 1.99840 A29 1.73292 -0.00014 0.00000 0.01530 0.01420 1.74712 A30 1.49593 -0.00014 0.00000 -0.02261 -0.02225 1.47368 A31 1.83225 0.00037 0.00000 0.01089 0.01142 1.84367 A32 2.10886 0.00055 0.00000 0.01993 0.01970 2.12857 A33 2.18769 -0.00045 0.00000 -0.01162 -0.01175 2.17594 A34 1.90775 -0.00009 0.00000 -0.01029 -0.00972 1.89803 A35 2.09591 -0.00011 0.00000 0.00998 0.00968 2.10559 A36 2.00511 0.00314 0.00000 -0.00062 -0.00062 2.00449 A37 1.94173 0.00021 0.00000 0.00006 -0.00010 1.94163 A38 1.94861 -0.00044 0.00000 0.00413 0.00493 1.95354 A39 1.84511 -0.00012 0.00000 0.00097 0.00072 1.84583 A40 1.90596 0.00019 0.00000 -0.00270 -0.00268 1.90328 A41 1.90952 -0.00002 0.00000 -0.00102 -0.00101 1.90851 A42 1.91182 0.00017 0.00000 -0.00144 -0.00188 1.90994 A43 1.71245 0.00048 0.00000 -0.03989 -0.04090 1.67155 A44 1.93222 0.00069 0.00000 -0.00014 -0.00014 1.93209 A45 1.93748 -0.00002 0.00000 -0.00033 -0.00033 1.93715 A46 1.85878 -0.00020 0.00000 0.00139 0.00139 1.86017 A47 1.90160 -0.00009 0.00000 -0.00087 -0.00087 1.90072 A48 1.92056 -0.00031 0.00000 0.00059 0.00059 1.92114 A49 1.91298 -0.00009 0.00000 -0.00059 -0.00059 1.91240 D1 -0.02328 0.00029 0.00000 0.06395 0.06366 0.04038 D2 2.64736 0.00017 0.00000 0.05707 0.05729 2.70465 D3 -1.84429 0.00011 0.00000 0.09264 0.09231 -1.75198 D4 -2.72903 0.00029 0.00000 0.06336 0.06209 -2.66694 D5 -0.05839 0.00017 0.00000 0.05649 0.05572 -0.00267 D6 1.73314 0.00011 0.00000 0.09205 0.09074 1.82388 D7 1.72893 0.00023 0.00000 0.06080 0.06201 1.79094 D8 -1.88361 0.00010 0.00000 0.05393 0.05563 -1.82798 D9 -0.09208 0.00004 0.00000 0.08949 0.09065 -0.00142 D10 2.67788 0.00009 0.00000 0.05357 0.05259 2.73047 D11 -0.93466 -0.00003 0.00000 0.04670 0.04622 -0.88845 D12 0.85687 -0.00009 0.00000 0.08227 0.08123 0.93811 D13 3.09973 0.00019 0.00000 -0.10525 -0.10555 2.99418 D14 0.99552 -0.00034 0.00000 -0.12230 -0.12229 0.87323 D15 -0.90431 -0.00022 0.00000 -0.10597 -0.10644 -1.01075 D16 -1.17479 0.00010 0.00000 -0.11464 -0.11471 -1.28950 D17 3.00419 -0.00043 0.00000 -0.13170 -0.13145 2.87274 D18 1.10435 -0.00030 0.00000 -0.11536 -0.11559 0.98876 D19 0.96386 0.00038 0.00000 -0.08821 -0.08897 0.87489 D20 -1.14035 -0.00015 0.00000 -0.10526 -0.10570 -1.24606 D21 -3.04019 -0.00003 0.00000 -0.08892 -0.08985 -3.13004 D22 -1.49535 0.00036 0.00000 -0.00027 -0.00098 -1.49633 D23 2.68363 -0.00017 0.00000 -0.01733 -0.01772 2.66591 D24 0.78379 -0.00004 0.00000 -0.00099 -0.00187 0.78193 D25 0.96432 -0.00035 0.00000 -0.06218 -0.06319 0.90113 D26 3.09720 -0.00044 0.00000 -0.15974 -0.16154 2.93566 D27 -1.80107 -0.00014 0.00000 -0.04671 -0.04572 -1.84679 D28 -0.52539 -0.00005 0.00000 0.00474 0.00548 -0.51991 D29 -0.80171 0.00021 0.00000 -0.07401 -0.07432 -0.87602 D30 1.32735 -0.00004 0.00000 -0.08206 -0.08228 1.24507 D31 -2.95827 -0.00050 0.00000 -0.07117 -0.07127 -3.02954 D32 -2.94264 0.00028 0.00000 -0.06555 -0.06590 -3.00854 D33 -0.81358 0.00002 0.00000 -0.07359 -0.07387 -0.88745 D34 1.18398 -0.00043 0.00000 -0.06271 -0.06285 1.12113 D35 1.34775 0.00017 0.00000 -0.06586 -0.06588 1.28186 D36 -2.80638 -0.00009 0.00000 -0.07390 -0.07385 -2.88023 D37 -0.80882 -0.00054 0.00000 -0.06302 -0.06284 -0.87165 D38 -0.04587 0.00004 0.00000 0.00466 0.00493 -0.04094 D39 2.89180 -0.00011 0.00000 0.00672 0.00669 2.89849 D40 -2.92494 -0.00032 0.00000 -0.02221 -0.02154 -2.94648 D41 0.01272 -0.00048 0.00000 -0.02015 -0.01978 -0.00706 D42 -1.86263 0.00003 0.00000 0.00111 0.00102 -1.86161 D43 2.72888 0.00020 0.00000 -0.00685 -0.00661 2.72227 D44 0.07331 -0.00036 0.00000 0.00569 0.00572 0.07902 D45 1.02139 0.00025 0.00000 0.02790 0.02738 1.04876 D46 -0.67029 0.00042 0.00000 0.01994 0.01975 -0.65054 D47 2.95732 -0.00014 0.00000 0.03248 0.03208 2.98940 D48 -1.03044 0.00011 0.00000 0.04055 0.04108 -0.98936 D49 0.54971 -0.00005 0.00000 0.02647 0.02679 0.57650 D50 -3.05362 -0.00003 0.00000 0.01886 0.01985 -3.03376 D51 1.90481 -0.00004 0.00000 0.04184 0.04205 1.94686 D52 -2.79823 -0.00020 0.00000 0.02775 0.02776 -2.77047 D53 -0.11836 -0.00018 0.00000 0.02014 0.02082 -0.09755 D54 -2.78388 0.00050 0.00000 0.01296 0.01263 -2.77125 D55 1.54791 0.00129 0.00000 0.02146 0.02173 1.56964 D56 -1.14110 0.00074 0.00000 0.03747 0.03753 -1.10357 D57 -1.63231 -0.00027 0.00000 -0.07643 -0.07518 -1.70749 D58 0.34414 -0.00040 0.00000 -0.05284 -0.05283 0.29131 D59 3.06838 -0.00023 0.00000 -0.05275 -0.05214 3.01624 D60 -1.16481 -0.00014 0.00000 0.05332 0.05344 -1.11137 D61 0.96940 -0.00006 0.00000 0.05282 0.05341 1.02281 D62 3.04712 -0.00016 0.00000 0.05392 0.05427 3.10139 D63 -1.00432 -0.00051 0.00000 0.02768 0.02768 -0.97665 D64 1.10999 -0.00016 0.00000 0.02625 0.02625 1.13624 D65 -3.09187 -0.00040 0.00000 0.02621 0.02621 -3.06566 D66 -0.03799 -0.00023 0.00000 -0.02443 -0.02458 -0.06257 D67 2.11661 -0.00012 0.00000 -0.02344 -0.02325 2.09336 D68 -2.07566 0.00008 0.00000 -0.02720 -0.02724 -2.10290 Item Value Threshold Converged? Maximum Force 0.003142 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.281662 0.001800 NO RMS Displacement 0.053186 0.001200 NO Predicted change in Energy=-4.150566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559924 2.184484 -1.467280 2 1 0 2.454187 1.869217 -0.963546 3 1 0 1.366897 1.677790 -2.392111 4 6 0 1.036015 3.430865 -1.216650 5 1 0 1.543627 4.098684 -0.546159 6 1 0 0.423920 3.922802 -1.945391 7 6 0 -1.353521 2.301012 -0.435681 8 1 0 -2.264180 2.607344 -0.915426 9 6 0 -0.875449 1.015333 -0.648280 10 1 0 -1.457742 0.355844 -1.259080 11 6 0 -0.588928 3.285220 0.135979 12 1 0 0.094513 3.056642 0.932254 13 6 0 0.405350 0.665063 -0.299214 14 1 0 0.897722 1.092919 0.545756 15 8 0 0.994134 -0.552567 -0.587264 16 8 0 -1.077929 4.602459 0.147915 17 6 0 0.431336 -1.420274 -1.583789 18 1 0 -0.557018 -1.755668 -1.298666 19 1 0 0.375926 -0.941229 -2.551661 20 1 0 1.093684 -2.268676 -1.640999 21 6 0 -1.867142 4.947270 1.309833 22 1 0 -2.697332 4.260369 1.426672 23 1 0 -1.263082 4.924840 2.210417 24 1 0 -2.234873 5.948051 1.146205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073707 0.000000 3 H 1.072059 1.805447 0.000000 4 C 1.375050 2.124622 2.136460 0.000000 5 H 2.124357 2.444147 3.049508 1.073877 0.000000 6 H 2.130926 3.050117 2.475650 1.071319 1.800703 7 C 3.092885 3.868297 3.408328 2.756150 3.411349 8 H 3.886789 4.775995 4.028572 3.414705 4.106075 9 C 2.822892 3.451809 2.916833 3.132337 3.920384 10 H 3.534626 4.204857 3.318115 3.959341 4.850292 11 C 2.898211 3.531935 3.577753 2.119258 2.382190 12 H 2.943783 3.251476 3.817276 2.375765 2.317648 13 C 2.237423 2.467601 2.516030 2.981458 3.625798 14 H 2.383766 2.302871 3.032039 2.931073 3.262529 15 O 2.930187 2.852785 2.893254 4.033065 4.683778 16 O 3.926032 4.602368 4.580676 2.775505 2.758276 17 C 3.779096 3.911187 3.335665 4.902447 5.724751 18 H 4.476011 4.724347 4.084814 5.426289 6.265175 19 H 3.513946 3.839256 2.804772 4.618786 5.548540 20 H 4.480870 4.408183 4.026588 5.715608 6.476450 21 C 5.204818 5.772049 5.903634 4.136535 3.974689 22 H 5.550539 6.161890 6.145793 4.648989 4.680164 23 H 5.385571 5.764457 6.216381 4.388918 4.019809 24 H 5.949389 6.563171 6.612682 4.755841 4.534459 6 7 8 9 10 6 H 0.000000 7 C 2.840550 0.000000 8 H 3.164987 1.073915 0.000000 9 C 3.438638 1.388063 2.129422 0.000000 10 H 4.090827 2.114835 2.416133 1.071013 0.000000 11 C 2.400932 1.371154 2.090798 2.418583 3.358910 12 H 3.023175 2.130499 3.029723 2.757871 3.808642 13 C 3.650083 2.405947 3.358357 1.372947 2.118507 14 H 3.799807 2.736933 3.798178 2.139130 3.057600 15 O 4.711537 3.698293 4.550752 2.440774 2.699674 16 O 2.664472 2.390229 2.553109 3.679999 4.489725 17 C 5.355304 4.283905 4.892263 2.918056 2.613168 18 H 5.798751 4.223247 4.700761 2.864062 2.295942 19 H 4.901905 4.240340 4.715910 3.002822 2.591428 20 H 6.235034 5.321997 5.964670 3.955717 3.680182 21 C 4.110351 3.211434 3.253408 4.503086 5.277132 22 H 4.607274 3.018819 2.899229 4.260861 4.898486 23 H 4.595737 3.727532 4.017945 4.858668 5.740299 24 H 4.552887 4.071860 3.925749 5.422169 6.136947 11 12 13 14 15 11 C 0.000000 12 H 1.073961 0.000000 13 C 2.836054 2.707911 0.000000 14 H 2.680340 2.156555 1.067457 0.000000 15 O 4.213998 4.018040 1.382846 2.000164 0.000000 16 O 1.405127 2.092692 4.231209 4.047016 5.604304 17 C 5.112751 5.146524 2.449376 3.326954 1.436217 18 H 5.241162 5.344139 2.790161 3.692236 2.087969 19 H 5.100708 5.310352 2.766688 3.742195 2.095732 20 H 6.069151 5.998249 3.298639 4.015050 2.016258 21 C 2.402952 2.750478 5.107891 4.804613 6.483370 22 H 2.657474 3.080228 5.052874 4.871669 6.391182 23 H 2.728760 2.639494 5.218008 4.703593 6.551644 24 H 3.289432 3.719148 6.080294 5.809130 7.462536 16 17 18 19 20 16 O 0.000000 17 C 6.445929 0.000000 18 H 6.541385 1.081956 0.000000 19 H 6.335131 1.081356 1.761730 0.000000 20 H 7.424865 1.077851 1.762154 1.762554 0.000000 21 C 1.446308 7.362179 7.310955 7.390326 8.339292 22 H 2.091581 7.149905 6.942702 7.233856 8.149284 23 H 2.095740 7.584691 7.579009 7.731398 8.493199 24 H 2.036105 8.297817 8.254689 8.243341 9.293138 21 22 23 24 21 C 0.000000 22 H 1.083835 0.000000 23 H 1.084640 1.764328 0.000000 24 H 1.078686 1.772231 1.767452 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757360 1.819222 0.121242 2 1 0 -1.185026 2.230961 -0.773419 3 1 0 -1.426878 1.778227 0.957528 4 6 0 0.605551 1.842211 0.302091 5 1 0 1.234438 2.305253 -0.435002 6 1 0 1.026347 1.821943 1.287101 7 6 0 0.644959 -0.900443 0.571641 8 1 0 1.077557 -1.338349 1.451636 9 6 0 -0.725815 -0.992203 0.373457 10 1 0 -1.303806 -1.534812 1.093576 11 6 0 1.438522 -0.051773 -0.156426 12 1 0 1.248801 0.117495 -1.199856 13 6 0 -1.362386 -0.221657 -0.567828 14 1 0 -0.888455 0.059948 -1.481914 15 8 0 -2.733053 -0.165079 -0.741996 16 8 0 2.779545 0.118392 0.227091 17 6 0 -3.621230 -0.641309 0.281267 18 1 0 -3.499115 -1.704122 0.442956 19 1 0 -3.472923 -0.122412 1.218327 20 1 0 -4.617260 -0.447487 -0.082217 21 6 0 3.708832 -0.804910 -0.385890 22 1 0 3.413138 -1.829871 -0.194267 23 1 0 3.761354 -0.648914 -1.457967 24 1 0 4.673451 -0.609190 0.055435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7788745 0.6494922 0.5709944 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 541.4728037685 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.101438449 A.U. after 12 cycles Convg = 0.5710D-08 -V/T = 2.0025 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 0.002667986 -0.003007740 0.001034010 2 1 0.000434691 -0.000055838 -0.000627604 3 1 -0.001385503 0.000789272 0.000371369 4 6 -0.000289227 0.001058350 -0.000998710 5 1 0.000200469 0.000039020 -0.000217154 6 1 -0.000286944 -0.000021506 0.000110326 7 6 -0.001888025 0.000951373 0.001248145 8 1 0.000317699 -0.000610164 -0.000276906 9 6 0.001344746 0.002348117 -0.000466005 10 1 0.000547985 -0.000141265 -0.000903073 11 6 -0.002417474 -0.002237135 0.000381820 12 1 0.000452662 0.001114785 -0.000087195 13 6 0.000141900 -0.003341692 -0.000810144 14 1 -0.000876213 0.000985204 -0.000408525 15 8 0.000637263 0.001567924 0.000609844 16 8 0.000387751 -0.001446471 -0.000282573 17 6 -0.000484912 -0.000537491 0.000997040 18 1 -0.000299158 -0.000617674 0.000223478 19 1 -0.000039498 0.002221267 -0.000617024 20 1 0.000322035 0.000096383 0.000218895 21 6 0.000293789 -0.000059718 0.000717331 22 1 0.000065103 0.001026971 -0.000054594 23 1 -0.000043856 -0.000101211 -0.000045607 24 1 0.000196730 -0.000020761 -0.000117145 ------------------------------------------------------------------- Cartesian Forces: Max 0.003341692 RMS 0.001048445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002643532 RMS 0.000566837 Search for a saddle point. Step number 27 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07073 0.00083 0.00199 0.00244 0.00510 Eigenvalues --- 0.01245 0.01302 0.01513 0.01863 0.02137 Eigenvalues --- 0.02291 0.02463 0.02501 0.03045 0.03592 Eigenvalues --- 0.03871 0.04188 0.04498 0.04964 0.05411 Eigenvalues --- 0.05896 0.06126 0.06275 0.07088 0.07199 Eigenvalues --- 0.07655 0.08768 0.09642 0.10569 0.10867 Eigenvalues --- 0.10890 0.11503 0.12461 0.13044 0.14172 Eigenvalues --- 0.15063 0.15188 0.16168 0.17059 0.19129 Eigenvalues --- 0.19946 0.22235 0.24730 0.31905 0.34062 Eigenvalues --- 0.35953 0.37197 0.38446 0.38986 0.39520 Eigenvalues --- 0.39869 0.40010 0.40107 0.40252 0.40315 Eigenvalues --- 0.40511 0.40566 0.40709 0.40804 0.41193 Eigenvalues --- 0.42544 0.43827 0.48695 0.51478 0.52385 Eigenvalues --- 1.19787 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.65447 -0.54882 0.16084 -0.14734 0.13990 R3 D59 D2 D4 D46 1 0.12324 -0.12168 -0.12168 0.11110 -0.10885 RFO step: Lambda0=9.185236788D-06 Lambda=-6.73270594D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02641510 RMS(Int)= 0.00044181 Iteration 2 RMS(Cart)= 0.00048741 RMS(Int)= 0.00011119 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02901 0.00008 0.00000 -0.00051 -0.00051 2.02850 R2 2.02590 -0.00044 0.00000 -0.00079 -0.00079 2.02510 R3 2.59847 0.00090 0.00000 0.00474 0.00472 2.60318 R4 4.22812 -0.00029 0.00000 -0.02929 -0.02934 4.19878 R5 6.64040 -0.00137 0.00000 -0.11472 -0.11474 6.52566 R6 2.02933 -0.00002 0.00000 0.00030 0.00030 2.02963 R7 2.02450 0.00008 0.00000 -0.00001 -0.00001 2.02449 R8 4.00482 0.00109 0.00000 0.00582 0.00579 4.01060 R9 2.02941 -0.00032 0.00000 0.00051 0.00051 2.02992 R10 2.62306 -0.00007 0.00000 -0.00003 -0.00001 2.62305 R11 2.59111 -0.00058 0.00000 -0.00106 -0.00100 2.59010 R12 2.02392 0.00030 0.00000 0.00097 0.00097 2.02489 R13 2.59449 -0.00010 0.00000 0.00169 0.00166 2.59616 R14 2.02949 -0.00001 0.00000 -0.00070 -0.00070 2.02879 R15 2.65531 -0.00087 0.00000 -0.00457 -0.00457 2.65074 R16 2.01720 -0.00033 0.00000 -0.00021 -0.00021 2.01699 R17 2.61320 -0.00131 0.00000 -0.00760 -0.00754 2.60567 R18 2.71406 0.00003 0.00000 0.00363 0.00367 2.71773 R19 2.73313 0.00032 0.00000 0.00033 0.00033 2.73346 R20 2.04460 0.00052 0.00000 0.00027 0.00027 2.04487 R21 2.04347 0.00122 0.00000 0.00382 0.00387 2.04734 R22 2.03684 0.00011 0.00000 0.00020 0.00020 2.03704 R23 2.04815 -0.00071 0.00000 -0.00063 -0.00063 2.04752 R24 2.04967 -0.00006 0.00000 -0.00026 -0.00026 2.04941 R25 2.03842 -0.00007 0.00000 -0.00013 -0.00013 2.03829 A1 1.99974 0.00025 0.00000 0.00659 0.00654 2.00628 A2 2.09205 0.00039 0.00000 0.01129 0.01124 2.10330 A3 1.55626 0.00035 0.00000 0.01002 0.01010 1.56636 A4 1.73577 0.00029 0.00000 -0.01562 -0.01584 1.71993 A5 2.11419 -0.00060 0.00000 -0.01839 -0.01828 2.09591 A6 1.60729 0.00004 0.00000 -0.00458 -0.00492 1.60237 A7 0.72681 0.00010 0.00000 -0.00489 -0.00424 0.72257 A8 1.90052 -0.00035 0.00000 -0.00190 -0.00194 1.89857 A9 2.39521 -0.00066 0.00000 0.01225 0.01219 2.40740 A10 0.90608 -0.00003 0.00000 0.00993 0.00987 0.91595 A11 2.09138 -0.00044 0.00000 0.00167 0.00167 2.09305 A12 2.10589 0.00043 0.00000 -0.00064 -0.00068 2.10522 A13 1.92429 0.00004 0.00000 -0.00378 -0.00384 1.92045 A14 1.99240 0.00000 0.00000 0.00079 0.00081 1.99321 A15 1.57747 0.00038 0.00000 0.00946 0.00951 1.58698 A16 1.59844 -0.00042 0.00000 -0.00918 -0.00921 1.58923 A17 2.08042 -0.00013 0.00000 0.00151 0.00142 2.08183 A18 2.04244 0.00113 0.00000 0.00442 0.00433 2.04677 A19 2.13726 -0.00113 0.00000 -0.01064 -0.01072 2.12654 A20 2.06058 -0.00010 0.00000 0.00343 0.00347 2.06406 A21 2.11608 0.00128 0.00000 -0.00129 -0.00136 2.11472 A22 2.08874 -0.00114 0.00000 -0.00175 -0.00173 2.08702 A23 1.78318 0.00016 0.00000 0.00480 0.00481 1.78799 A24 1.57071 -0.00033 0.00000 -0.01003 -0.01006 1.56065 A25 1.78016 -0.00127 0.00000 -0.00843 -0.00843 1.77172 A26 2.10738 0.00064 0.00000 0.00955 0.00956 2.11694 A27 2.07416 0.00082 0.00000 0.00245 0.00244 2.07660 A28 1.99840 -0.00083 0.00000 -0.00584 -0.00594 1.99246 A29 1.74712 -0.00025 0.00000 -0.00366 -0.00381 1.74331 A30 1.47368 0.00005 0.00000 0.00901 0.00920 1.48287 A31 1.84367 -0.00011 0.00000 -0.01209 -0.01197 1.83170 A32 2.12857 -0.00042 0.00000 -0.01868 -0.01873 2.10983 A33 2.17594 0.00052 0.00000 0.01230 0.01229 2.18823 A34 1.89803 -0.00001 0.00000 0.00837 0.00845 1.90648 A35 2.10559 -0.00024 0.00000 -0.00374 -0.00401 2.10159 A36 2.00449 0.00264 0.00000 -0.00114 -0.00114 2.00335 A37 1.94163 0.00011 0.00000 0.00300 0.00300 1.94463 A38 1.95354 -0.00031 0.00000 -0.00415 -0.00440 1.94914 A39 1.84583 -0.00023 0.00000 -0.00310 -0.00296 1.84286 A40 1.90328 0.00035 0.00000 0.00085 0.00104 1.90432 A41 1.90851 -0.00012 0.00000 0.00020 0.00019 1.90870 A42 1.90994 0.00018 0.00000 0.00322 0.00315 1.91309 A43 1.67155 -0.00007 0.00000 0.01356 0.01318 1.68473 A44 1.93209 0.00078 0.00000 -0.00040 -0.00040 1.93168 A45 1.93715 0.00001 0.00000 0.00050 0.00050 1.93765 A46 1.86017 -0.00056 0.00000 -0.00151 -0.00151 1.85865 A47 1.90072 0.00006 0.00000 0.00116 0.00115 1.90188 A48 1.92114 -0.00035 0.00000 -0.00043 -0.00043 1.92071 A49 1.91240 0.00003 0.00000 0.00064 0.00064 1.91303 D1 0.04038 -0.00010 0.00000 -0.01964 -0.01971 0.02067 D2 2.70465 -0.00011 0.00000 -0.01508 -0.01514 2.68951 D3 -1.75198 -0.00039 0.00000 -0.02986 -0.02996 -1.78194 D4 -2.66694 -0.00024 0.00000 -0.01994 -0.01999 -2.68694 D5 -0.00267 -0.00025 0.00000 -0.01539 -0.01543 -0.01810 D6 1.82388 -0.00053 0.00000 -0.03016 -0.03025 1.79364 D7 1.79094 0.00028 0.00000 -0.00335 -0.00327 1.78767 D8 -1.82798 0.00027 0.00000 0.00121 0.00130 -1.82668 D9 -0.00142 -0.00001 0.00000 -0.01357 -0.01352 -0.01494 D10 2.73047 0.00009 0.00000 0.00515 0.00514 2.73560 D11 -0.88845 0.00008 0.00000 0.00971 0.00970 -0.87875 D12 0.93811 -0.00020 0.00000 -0.00507 -0.00512 0.93299 D13 2.99418 0.00004 0.00000 0.03707 0.03702 3.03120 D14 0.87323 0.00047 0.00000 0.05467 0.05465 0.92788 D15 -1.01075 0.00046 0.00000 0.04347 0.04344 -0.96731 D16 -1.28950 0.00030 0.00000 0.04399 0.04387 -1.24563 D17 2.87274 0.00072 0.00000 0.06160 0.06150 2.93424 D18 0.98876 0.00072 0.00000 0.05039 0.05029 1.03905 D19 0.87489 -0.00044 0.00000 0.02138 0.02131 0.89621 D20 -1.24606 -0.00002 0.00000 0.03899 0.03895 -1.20711 D21 -3.13004 -0.00002 0.00000 0.02778 0.02773 -3.10230 D22 -1.49633 0.00014 0.00000 0.00700 0.00705 -1.48928 D23 2.66591 0.00057 0.00000 0.02461 0.02469 2.69059 D24 0.78193 0.00056 0.00000 0.01341 0.01347 0.79540 D25 0.90113 0.00005 0.00000 -0.00377 -0.00404 0.89709 D26 2.93566 0.00005 0.00000 0.02663 0.02676 2.96242 D27 -1.84679 -0.00018 0.00000 -0.02878 -0.02887 -1.87566 D28 -0.51991 -0.00016 0.00000 -0.03245 -0.03248 -0.55239 D29 -0.87602 -0.00050 0.00000 0.00464 0.00462 -0.87140 D30 1.24507 0.00010 0.00000 0.01259 0.01255 1.25762 D31 -3.02954 -0.00096 0.00000 0.00340 0.00342 -3.02612 D32 -3.00854 -0.00020 0.00000 -0.00044 -0.00046 -3.00900 D33 -0.88745 0.00040 0.00000 0.00751 0.00747 -0.87998 D34 1.12113 -0.00066 0.00000 -0.00167 -0.00166 1.11947 D35 1.28186 -0.00021 0.00000 -0.00136 -0.00135 1.28052 D36 -2.88023 0.00039 0.00000 0.00659 0.00658 -2.87365 D37 -0.87165 -0.00067 0.00000 -0.00260 -0.00255 -0.87421 D38 -0.04094 -0.00016 0.00000 -0.00147 -0.00148 -0.04242 D39 2.89849 -0.00009 0.00000 0.00051 0.00052 2.89901 D40 -2.94648 0.00034 0.00000 0.02165 0.02159 -2.92489 D41 -0.00706 0.00041 0.00000 0.02363 0.02359 0.01654 D42 -1.86161 0.00043 0.00000 0.00909 0.00907 -1.85254 D43 2.72227 0.00053 0.00000 0.01530 0.01532 2.73758 D44 0.07902 -0.00066 0.00000 0.00309 0.00307 0.08210 D45 1.04876 -0.00022 0.00000 -0.01388 -0.01388 1.03488 D46 -0.65054 -0.00012 0.00000 -0.00766 -0.00764 -0.65818 D47 2.98940 -0.00130 0.00000 -0.01987 -0.01988 2.96952 D48 -0.98936 -0.00061 0.00000 -0.02751 -0.02762 -1.01698 D49 0.57650 -0.00078 0.00000 -0.02233 -0.02233 0.55417 D50 -3.03376 -0.00054 0.00000 -0.01500 -0.01502 -3.04878 D51 1.94686 -0.00041 0.00000 -0.02491 -0.02500 1.92185 D52 -2.77047 -0.00058 0.00000 -0.01973 -0.01971 -2.79018 D53 -0.09755 -0.00034 0.00000 -0.01240 -0.01240 -0.10995 D54 -2.77125 0.00100 0.00000 -0.01259 -0.01262 -2.78387 D55 1.56964 0.00130 0.00000 -0.01388 -0.01390 1.55574 D56 -1.10357 -0.00019 0.00000 -0.02945 -0.02941 -1.13298 D57 -1.70749 -0.00051 0.00000 0.01963 0.01998 -1.68751 D58 0.29131 -0.00063 0.00000 0.01155 0.01165 0.30297 D59 3.01624 -0.00053 0.00000 0.01155 0.01175 3.02799 D60 -1.11137 -0.00031 0.00000 -0.04909 -0.04887 -1.16025 D61 1.02281 0.00001 0.00000 -0.04878 -0.04852 0.97429 D62 3.10139 -0.00008 0.00000 -0.04908 -0.04893 3.05246 D63 -0.97665 -0.00083 0.00000 -0.02614 -0.02614 -1.00279 D64 1.13624 -0.00022 0.00000 -0.02461 -0.02461 1.11163 D65 -3.06566 -0.00051 0.00000 -0.02448 -0.02448 -3.09014 D66 -0.06257 0.00021 0.00000 0.03609 0.03625 -0.02632 D67 2.09336 0.00040 0.00000 0.03770 0.03781 2.13118 D68 -2.10290 0.00057 0.00000 0.04037 0.04056 -2.06234 Item Value Threshold Converged? Maximum Force 0.002644 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.108101 0.001800 NO RMS Displacement 0.026422 0.001200 NO Predicted change in Energy=-3.525238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543207 2.161684 -1.469819 2 1 0 2.447418 1.831650 -0.994695 3 1 0 1.309693 1.666234 -2.390912 4 6 0 1.035613 3.416176 -1.212467 5 1 0 1.556336 4.078549 -0.546390 6 1 0 0.419053 3.913814 -1.933526 7 6 0 -1.368812 2.302892 -0.427688 8 1 0 -2.274922 2.615912 -0.912312 9 6 0 -0.886477 1.020943 -0.652784 10 1 0 -1.459641 0.365605 -1.277427 11 6 0 -0.592256 3.277966 0.142223 12 1 0 0.098459 3.050141 0.931910 13 6 0 0.392006 0.669086 -0.293506 14 1 0 0.864470 1.112604 0.554608 15 8 0 0.993924 -0.540761 -0.567762 16 8 0 -1.060649 4.600119 0.152852 17 6 0 0.454818 -1.409402 -1.579260 18 1 0 -0.517568 -1.790253 -1.295791 19 1 0 0.374070 -0.907677 -2.536086 20 1 0 1.150534 -2.229010 -1.658068 21 6 0 -1.859800 4.951030 1.306338 22 1 0 -2.715442 4.292085 1.393772 23 1 0 -1.274678 4.891825 2.217530 24 1 0 -2.189316 5.966586 1.153093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073435 0.000000 3 H 1.071639 1.808646 0.000000 4 C 1.377546 2.133387 2.127475 0.000000 5 H 2.127737 2.458366 3.046696 1.074034 0.000000 6 H 2.132770 3.054681 2.460500 1.071315 1.801304 7 C 3.096100 3.886795 3.381415 2.763428 3.423965 8 H 3.885260 4.787729 3.992193 3.419087 4.117249 9 C 2.805744 3.448044 2.874134 3.121669 3.915050 10 H 3.504284 4.182622 3.255870 3.941635 4.839058 11 C 2.899133 3.553031 3.554133 2.122321 2.394070 12 H 2.940230 3.273245 3.797819 2.368668 2.316981 13 C 2.221897 2.463319 2.497111 2.967359 3.611656 14 H 2.378983 2.328753 3.029986 2.908313 3.238473 15 O 2.901487 2.814827 2.880002 4.009331 4.653471 16 O 3.919068 4.613873 4.549389 2.767694 2.758548 17 C 3.734866 3.849232 3.293801 4.874224 5.691904 18 H 4.460368 4.690413 4.060230 5.433803 6.269411 19 H 3.453228 3.765444 2.742532 4.570045 5.497190 20 H 4.412235 4.314038 3.966776 5.663911 6.417616 21 C 5.202688 5.794602 5.874115 4.133228 3.982940 22 H 5.556515 6.197874 6.117241 4.650818 4.696586 23 H 5.384301 5.791119 6.190408 4.390884 4.039222 24 H 5.940427 6.573430 6.579974 4.743483 4.525796 6 7 8 9 10 6 H 0.000000 7 C 2.838852 0.000000 8 H 3.159894 1.074187 0.000000 9 C 3.422486 1.388060 2.130507 0.000000 10 H 4.068137 2.117401 2.421130 1.071523 0.000000 11 C 2.394950 1.370623 2.093257 2.410966 3.354043 12 H 3.009889 2.135362 3.036881 2.756628 3.809931 13 C 3.635747 2.405786 3.359398 1.373828 2.118678 14 H 3.773060 2.714634 3.777243 2.128852 3.052188 15 O 4.694574 3.699798 4.557264 2.445824 2.710186 16 O 2.648302 2.389402 2.558537 3.672858 4.487315 17 C 5.335111 4.293352 4.909119 2.926432 2.628100 18 H 5.815526 4.269901 4.759163 2.907296 2.352778 19 H 4.859206 4.217907 4.697817 2.975799 2.562804 20 H 6.192352 5.329078 5.980231 3.965123 3.699990 21 C 4.094595 3.203209 3.247693 4.497900 5.278455 22 H 4.586836 3.014634 2.884725 4.270115 4.912187 23 H 4.588735 3.702514 3.997021 4.834577 5.721503 24 H 4.532623 4.073665 3.937035 5.423833 6.149051 11 12 13 14 15 11 C 0.000000 12 H 1.073590 0.000000 13 C 2.822213 2.693926 0.000000 14 H 2.642140 2.117351 1.067347 0.000000 15 O 4.195560 3.993175 1.378859 2.002521 0.000000 16 O 1.402709 2.086359 4.214554 4.003779 5.582939 17 C 5.102087 5.130350 2.444835 3.328922 1.438159 18 H 5.268805 5.363912 2.807178 3.709526 2.091857 19 H 5.062286 5.269466 2.741472 3.724838 2.095983 20 H 6.050218 5.973631 3.291861 4.017978 2.015806 21 C 2.400203 2.754697 5.095604 4.766577 6.466511 22 H 2.665095 3.110270 5.062536 4.860973 6.400267 23 H 2.716089 2.632513 5.187935 4.650137 6.512864 24 H 3.286508 3.713285 6.067897 5.765841 7.445799 16 17 18 19 20 16 O 0.000000 17 C 6.435153 0.000000 18 H 6.574980 1.082098 0.000000 19 H 6.294809 1.083404 1.764168 0.000000 20 H 7.403091 1.077955 1.762474 1.766276 0.000000 21 C 1.446482 7.357937 7.349664 7.353832 8.330833 22 H 2.091198 7.169130 7.004230 7.212933 8.172158 23 H 2.096138 7.557264 7.587279 7.677855 8.462163 24 H 2.035093 8.298337 8.304235 8.211972 9.285742 21 22 23 24 21 C 0.000000 22 H 1.083502 0.000000 23 H 1.084502 1.764671 0.000000 24 H 1.078618 1.771634 1.767681 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777193 1.796683 0.129710 2 1 0 -1.231443 2.218843 -0.746475 3 1 0 -1.421317 1.725533 0.983205 4 6 0 0.589508 1.837073 0.297427 5 1 0 1.206431 2.310632 -0.443315 6 1 0 1.019800 1.814651 1.278274 7 6 0 0.655540 -0.911557 0.575292 8 1 0 1.092387 -1.339261 1.458531 9 6 0 -0.717115 -0.996556 0.387403 10 1 0 -1.297284 -1.525228 1.116835 11 6 0 1.434294 -0.055570 -0.159171 12 1 0 1.239867 0.120998 -1.200141 13 6 0 -1.353222 -0.234569 -0.562411 14 1 0 -0.858694 0.036489 -1.468611 15 8 0 -2.717389 -0.171799 -0.753095 16 8 0 2.772153 0.137214 0.215744 17 6 0 -3.617526 -0.624295 0.273209 18 1 0 -3.539531 -1.692966 0.424188 19 1 0 -3.437626 -0.119043 1.214548 20 1 0 -4.606470 -0.384907 -0.082699 21 6 0 3.709186 -0.787193 -0.384048 22 1 0 3.440126 -1.810360 -0.150143 23 1 0 3.737805 -0.667727 -1.461570 24 1 0 4.677007 -0.555076 0.031717 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8023804 0.6515468 0.5738541 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.2997507022 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.101786750 A.U. after 12 cycles Convg = 0.3666D-08 -V/T = 2.0025 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 -0.000655763 -0.000702590 -0.000212602 2 1 -0.000014131 0.000106753 -0.000057947 3 1 0.000346883 0.000052704 -0.000116153 4 6 0.000205310 -0.000229858 0.000044316 5 1 0.000158894 -0.000027412 -0.000270264 6 1 0.000032841 -0.000026631 0.000052746 7 6 0.000856436 -0.000273678 -0.001181003 8 1 0.000453278 -0.000633387 0.000243471 9 6 -0.000043129 -0.001216745 -0.000285041 10 1 0.000071687 -0.000161668 -0.000331383 11 6 -0.000174216 -0.000268173 0.000070370 12 1 -0.000307541 0.000010930 0.000342471 13 6 -0.000598619 0.001791388 0.000374156 14 1 0.000350859 -0.000417682 0.000126542 15 8 -0.000282956 -0.001109394 -0.000794751 16 8 -0.001115733 0.000197224 0.000457907 17 6 0.000539973 0.000480300 0.000232012 18 1 -0.000313777 0.000105655 0.000542518 19 1 0.000091507 0.000930363 0.000499880 20 1 0.000033420 0.000094608 -0.000173461 21 6 0.000229344 0.000571098 0.000201030 22 1 0.000072871 0.000774941 0.000142983 23 1 -0.000023883 -0.000098572 0.000026508 24 1 0.000086445 0.000049827 0.000065694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001791388 RMS 0.000484274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003399848 RMS 0.000467327 Search for a saddle point. Step number 28 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07061 0.00046 0.00183 0.00225 0.00482 Eigenvalues --- 0.01213 0.01376 0.01551 0.01861 0.02141 Eigenvalues --- 0.02295 0.02462 0.02495 0.03033 0.03588 Eigenvalues --- 0.03884 0.04212 0.04502 0.04920 0.05428 Eigenvalues --- 0.05911 0.06128 0.06265 0.07090 0.07187 Eigenvalues --- 0.07646 0.08756 0.09637 0.10569 0.10866 Eigenvalues --- 0.10888 0.11522 0.12475 0.13015 0.14191 Eigenvalues --- 0.15052 0.15153 0.16159 0.17078 0.19144 Eigenvalues --- 0.19942 0.22231 0.24710 0.31900 0.34033 Eigenvalues --- 0.35925 0.37138 0.38446 0.38986 0.39520 Eigenvalues --- 0.39868 0.40009 0.40104 0.40252 0.40314 Eigenvalues --- 0.40512 0.40564 0.40709 0.40802 0.41189 Eigenvalues --- 0.42538 0.43801 0.48702 0.51423 0.52379 Eigenvalues --- 1.19779 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.65498 -0.54676 0.16107 -0.14942 0.14043 D59 R3 D2 D4 D46 1 -0.12340 0.12308 -0.12178 0.11137 -0.10905 RFO step: Lambda0=5.631570205D-07 Lambda=-3.17840156D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.969 Iteration 1 RMS(Cart)= 0.04738235 RMS(Int)= 0.00587765 Iteration 2 RMS(Cart)= 0.00739506 RMS(Int)= 0.00053247 Iteration 3 RMS(Cart)= 0.00001869 RMS(Int)= 0.00053223 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00053223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02850 -0.00007 0.00000 -0.00080 -0.00080 2.02770 R2 2.02510 0.00000 0.00000 0.00005 0.00005 2.02516 R3 2.60318 -0.00024 0.00000 -0.00111 -0.00153 2.60165 R4 4.19878 -0.00009 0.00000 -0.00938 -0.01022 4.18856 R5 6.52566 -0.00088 0.00000 -0.27063 -0.27124 6.25442 R6 2.02963 -0.00011 0.00000 -0.00039 -0.00039 2.02924 R7 2.02449 -0.00007 0.00000 -0.00057 -0.00057 2.02392 R8 4.01060 0.00047 0.00000 0.02116 0.02121 4.03182 R9 2.02992 -0.00068 0.00000 0.00027 0.00027 2.03019 R10 2.62305 0.00016 0.00000 0.00009 0.00052 2.62357 R11 2.59010 0.00088 0.00000 0.00035 0.00075 2.59085 R12 2.02489 0.00025 0.00000 0.00088 0.00088 2.02576 R13 2.59616 -0.00064 0.00000 -0.00158 -0.00153 2.59462 R14 2.02879 0.00005 0.00000 0.00058 0.00058 2.02937 R15 2.65074 0.00167 0.00000 0.00412 0.00412 2.65485 R16 2.01699 0.00008 0.00000 0.00030 0.00030 2.01729 R17 2.60567 0.00027 0.00000 0.00737 0.00774 2.61340 R18 2.71773 -0.00112 0.00000 -0.00562 -0.00452 2.71321 R19 2.73346 0.00046 0.00000 -0.00083 -0.00083 2.73263 R20 2.04487 0.00039 0.00000 0.00026 0.00026 2.04513 R21 2.04734 -0.00013 0.00000 -0.00206 -0.00106 2.04628 R22 2.03704 -0.00004 0.00000 -0.00001 -0.00001 2.03703 R23 2.04752 -0.00052 0.00000 0.00054 0.00054 2.04807 R24 2.04941 0.00001 0.00000 0.00032 0.00032 2.04974 R25 2.03829 0.00001 0.00000 0.00003 0.00003 2.03832 A1 2.00628 0.00000 0.00000 -0.00135 -0.00113 2.00514 A2 2.10330 -0.00001 0.00000 0.00492 0.00496 2.10826 A3 1.56636 0.00003 0.00000 -0.01845 -0.01754 1.54882 A4 1.71993 0.00019 0.00000 -0.05732 -0.05802 1.66191 A5 2.09591 -0.00005 0.00000 -0.00503 -0.00514 2.09077 A6 1.60237 0.00000 0.00000 0.02744 0.02670 1.62906 A7 0.72257 0.00012 0.00000 0.01821 0.01995 0.74252 A8 1.89857 0.00010 0.00000 -0.00518 -0.00563 1.89294 A9 2.40740 -0.00021 0.00000 0.05430 0.05489 2.46229 A10 0.91595 -0.00021 0.00000 0.02758 0.02762 0.94357 A11 2.09305 -0.00009 0.00000 -0.00330 -0.00328 2.08977 A12 2.10522 0.00001 0.00000 0.00433 0.00453 2.10975 A13 1.92045 0.00018 0.00000 0.00109 -0.00127 1.91919 A14 1.99321 0.00002 0.00000 0.00020 0.00018 1.99339 A15 1.58698 0.00010 0.00000 0.01746 0.01865 1.60563 A16 1.58923 -0.00015 0.00000 -0.02131 -0.02041 1.56882 A17 2.08183 -0.00069 0.00000 0.00036 0.00023 2.08206 A18 2.04677 0.00026 0.00000 -0.00397 -0.00416 2.04261 A19 2.12654 0.00047 0.00000 0.00555 0.00576 2.13230 A20 2.06406 0.00024 0.00000 0.00537 0.00529 2.06935 A21 2.11472 -0.00018 0.00000 -0.00970 -0.00985 2.10487 A22 2.08702 -0.00010 0.00000 0.00215 0.00227 2.08928 A23 1.78799 -0.00076 0.00000 0.00147 0.00059 1.78858 A24 1.56065 0.00041 0.00000 0.00048 0.00060 1.56125 A25 1.77172 -0.00042 0.00000 0.00707 0.00763 1.77936 A26 2.11694 -0.00033 0.00000 -0.00530 -0.00515 2.11179 A27 2.07660 0.00117 0.00000 -0.00255 -0.00252 2.07408 A28 1.99246 -0.00053 0.00000 0.00378 0.00368 1.99615 A29 1.74331 -0.00008 0.00000 -0.01030 -0.01147 1.73184 A30 1.48287 0.00010 0.00000 0.02487 0.02501 1.50788 A31 1.83170 0.00020 0.00000 -0.00989 -0.00908 1.82262 A32 2.10983 0.00056 0.00000 0.01241 0.01234 2.12217 A33 2.18823 -0.00050 0.00000 -0.00811 -0.00853 2.17969 A34 1.90648 -0.00009 0.00000 -0.00355 -0.00303 1.90345 A35 2.10159 -0.00039 0.00000 -0.01268 -0.01362 2.08797 A36 2.00335 0.00340 0.00000 -0.00458 -0.00458 1.99877 A37 1.94463 -0.00038 0.00000 -0.00300 -0.00352 1.94111 A38 1.94914 0.00005 0.00000 -0.00996 -0.00928 1.93986 A39 1.84286 -0.00001 0.00000 0.00653 0.00669 1.84956 A40 1.90432 0.00031 0.00000 0.00322 0.00343 1.90775 A41 1.90870 0.00017 0.00000 0.00259 0.00259 1.91129 A42 1.91309 -0.00015 0.00000 0.00092 0.00032 1.91341 A43 1.68473 0.00017 0.00000 0.05564 0.05488 1.73961 A44 1.93168 0.00077 0.00000 -0.00154 -0.00154 1.93014 A45 1.93765 -0.00008 0.00000 0.00130 0.00130 1.93895 A46 1.85865 -0.00018 0.00000 0.00041 0.00041 1.85906 A47 1.90188 -0.00011 0.00000 -0.00068 -0.00068 1.90120 A48 1.92071 -0.00033 0.00000 0.00054 0.00054 1.92125 A49 1.91303 -0.00008 0.00000 0.00003 0.00003 1.91306 D1 0.02067 0.00006 0.00000 -0.04918 -0.04937 -0.02870 D2 2.68951 -0.00008 0.00000 -0.04616 -0.04587 2.64364 D3 -1.78194 -0.00014 0.00000 -0.07027 -0.07038 -1.85231 D4 -2.68694 0.00019 0.00000 -0.04496 -0.04561 -2.73255 D5 -0.01810 0.00005 0.00000 -0.04194 -0.04211 -0.06021 D6 1.79364 -0.00001 0.00000 -0.06605 -0.06661 1.72702 D7 1.78767 0.00016 0.00000 -0.07343 -0.07276 1.71492 D8 -1.82668 0.00002 0.00000 -0.07041 -0.06926 -1.89594 D9 -0.01494 -0.00004 0.00000 -0.09452 -0.09376 -0.10870 D10 2.73560 0.00002 0.00000 -0.05726 -0.05823 2.67737 D11 -0.87875 -0.00012 0.00000 -0.05424 -0.05473 -0.93348 D12 0.93299 -0.00018 0.00000 -0.07835 -0.07924 0.85376 D13 3.03120 0.00041 0.00000 0.08689 0.08690 3.11810 D14 0.92788 -0.00018 0.00000 0.07056 0.07076 0.99864 D15 -0.96731 -0.00011 0.00000 0.06794 0.06769 -0.89963 D16 -1.24563 0.00041 0.00000 0.08521 0.08517 -1.16045 D17 2.93424 -0.00017 0.00000 0.06888 0.06903 3.00327 D18 1.03905 -0.00010 0.00000 0.06626 0.06596 1.10501 D19 0.89621 0.00038 0.00000 0.09006 0.08953 0.98573 D20 -1.20711 -0.00020 0.00000 0.07373 0.07338 -1.13372 D21 -3.10230 -0.00013 0.00000 0.07111 0.07031 -3.03199 D22 -1.48928 0.00066 0.00000 0.02430 0.02368 -1.46560 D23 2.69059 0.00008 0.00000 0.00797 0.00753 2.69813 D24 0.79540 0.00014 0.00000 0.00535 0.00446 0.79986 D25 0.89709 -0.00015 0.00000 0.00902 0.00842 0.90551 D26 2.96242 -0.00042 0.00000 0.06809 0.06708 3.02950 D27 -1.87566 -0.00010 0.00000 0.01144 0.01204 -1.86362 D28 -0.55239 0.00002 0.00000 -0.01943 -0.01929 -0.57168 D29 -0.87140 0.00038 0.00000 0.08019 0.08001 -0.79139 D30 1.25762 0.00005 0.00000 0.07503 0.07492 1.33254 D31 -3.02612 -0.00043 0.00000 0.07959 0.07948 -2.94665 D32 -3.00900 0.00039 0.00000 0.07579 0.07558 -2.93342 D33 -0.87998 0.00006 0.00000 0.07063 0.07049 -0.80949 D34 1.11947 -0.00042 0.00000 0.07519 0.07505 1.19451 D35 1.28052 0.00037 0.00000 0.07566 0.07567 1.35618 D36 -2.87365 0.00004 0.00000 0.07050 0.07058 -2.80307 D37 -0.87421 -0.00044 0.00000 0.07506 0.07513 -0.79907 D38 -0.04242 0.00009 0.00000 -0.00432 -0.00411 -0.04653 D39 2.89901 -0.00013 0.00000 -0.01637 -0.01639 2.88261 D40 -2.92489 -0.00010 0.00000 -0.01252 -0.01193 -2.93682 D41 0.01654 -0.00033 0.00000 -0.02457 -0.02421 -0.00767 D42 -1.85254 0.00005 0.00000 -0.00646 -0.00656 -1.85910 D43 2.73758 0.00014 0.00000 -0.00640 -0.00613 2.73145 D44 0.08210 -0.00046 0.00000 0.00207 0.00207 0.08417 D45 1.03488 0.00011 0.00000 0.00216 0.00167 1.03655 D46 -0.65818 0.00019 0.00000 0.00222 0.00209 -0.65609 D47 2.96952 -0.00040 0.00000 0.01069 0.01030 2.97981 D48 -1.01698 -0.00004 0.00000 -0.01103 -0.01024 -1.02722 D49 0.55417 0.00013 0.00000 0.01428 0.01454 0.56871 D50 -3.04878 0.00003 0.00000 0.01574 0.01620 -3.03258 D51 1.92185 -0.00023 0.00000 -0.02289 -0.02234 1.89951 D52 -2.79018 -0.00006 0.00000 0.00241 0.00243 -2.78774 D53 -0.10995 -0.00016 0.00000 0.00388 0.00410 -0.10584 D54 -2.78387 0.00051 0.00000 -0.00802 -0.00839 -2.79226 D55 1.55574 0.00121 0.00000 -0.01347 -0.01315 1.54259 D56 -1.13298 0.00065 0.00000 -0.00327 -0.00322 -1.13620 D57 -1.68751 -0.00006 0.00000 0.08428 0.08517 -1.60235 D58 0.30297 -0.00029 0.00000 0.05637 0.05662 0.35959 D59 3.02799 -0.00022 0.00000 0.06151 0.06185 3.08983 D60 -1.16025 -0.00019 0.00000 -0.07049 -0.06994 -1.23018 D61 0.97429 -0.00002 0.00000 -0.07562 -0.07459 0.89971 D62 3.05246 -0.00018 0.00000 -0.07592 -0.07517 2.97729 D63 -1.00279 -0.00051 0.00000 -0.05427 -0.05427 -1.05705 D64 1.11163 -0.00018 0.00000 -0.05530 -0.05530 1.05633 D65 -3.09014 -0.00043 0.00000 -0.05430 -0.05430 3.13874 D66 -0.02632 -0.00024 0.00000 0.03877 0.03951 0.01319 D67 2.13118 -0.00046 0.00000 0.03045 0.03117 2.16234 D68 -2.06234 -0.00016 0.00000 0.03612 0.03662 -2.02571 Item Value Threshold Converged? Maximum Force 0.003400 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.212826 0.001800 NO RMS Displacement 0.050118 0.001200 NO Predicted change in Energy=-2.050947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503763 2.127848 -1.508832 2 1 0 2.418830 1.747575 -1.097246 3 1 0 1.197070 1.668413 -2.427161 4 6 0 1.063553 3.394557 -1.197286 5 1 0 1.627459 4.001330 -0.513955 6 1 0 0.461324 3.951969 -1.885532 7 6 0 -1.361644 2.299311 -0.413329 8 1 0 -2.264168 2.611061 -0.905719 9 6 0 -0.888711 1.009627 -0.614631 10 1 0 -1.463780 0.342306 -1.225478 11 6 0 -0.587588 3.281218 0.149154 12 1 0 0.093310 3.058384 0.949141 13 6 0 0.393825 0.672072 -0.259200 14 1 0 0.879137 1.122852 0.577961 15 8 0 0.995620 -0.543397 -0.529453 16 8 0 -1.060281 4.604176 0.141782 17 6 0 0.476226 -1.375051 -1.578268 18 1 0 -0.482069 -1.797269 -1.305073 19 1 0 0.372481 -0.819666 -2.502031 20 1 0 1.194254 -2.167990 -1.711137 21 6 0 -1.878630 4.955441 1.281062 22 1 0 -2.760422 4.326875 1.325219 23 1 0 -1.324293 4.849595 2.207357 24 1 0 -2.165228 5.986559 1.146489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073013 0.000000 3 H 1.071668 1.807661 0.000000 4 C 1.376735 2.135260 2.123675 0.000000 5 H 2.124856 2.458843 3.047638 1.073827 0.000000 6 H 2.134479 3.051652 2.459536 1.071013 1.800980 7 C 3.072472 3.881254 3.316711 2.774119 3.441181 8 H 3.846368 4.765790 3.896606 3.431123 4.151034 9 C 2.788180 3.423055 2.840730 3.136673 3.910439 10 H 3.474876 4.131087 3.206669 3.962883 4.842569 11 C 2.907393 3.597795 3.524706 2.133546 2.421716 12 H 2.982768 3.363623 3.814410 2.379398 2.320217 13 C 2.216490 2.441244 2.517530 2.956428 3.559594 14 H 2.398932 2.359502 3.070745 2.888971 3.168264 15 O 2.890146 2.756169 2.921298 3.994759 4.588464 16 O 3.928237 4.669001 4.507085 2.786925 2.831494 17 C 3.651158 3.708892 3.240818 4.820712 5.600318 18 H 4.403588 4.585229 4.011177 5.418084 6.220910 19 H 3.309695 3.570951 2.622229 4.465380 5.363713 20 H 4.311722 4.148264 3.902651 5.587759 6.299318 21 C 5.217219 5.866423 5.832273 4.151507 4.052787 22 H 5.572328 6.272621 6.067085 4.674937 4.768861 23 H 5.405171 5.878257 6.160841 4.405740 4.103406 24 H 5.949948 6.634525 6.536239 4.757813 4.591589 6 7 8 9 10 6 H 0.000000 7 C 2.867381 0.000000 8 H 3.191610 1.074331 0.000000 9 C 3.477810 1.388334 2.131010 0.000000 10 H 4.143834 2.121293 2.426956 1.071986 0.000000 11 C 2.385387 1.371018 2.091121 2.415403 3.360734 12 H 2.994878 2.132934 3.032871 2.758107 3.811899 13 C 3.661589 2.398610 3.352997 1.373016 2.119701 14 H 3.774555 2.718052 3.781063 2.135505 3.057925 15 O 4.725753 3.694748 4.551746 2.443326 2.705100 16 O 2.617376 2.389848 2.553255 3.677279 4.493968 17 C 5.335895 4.270337 4.883765 2.911758 2.614842 18 H 5.854969 4.283786 4.771659 2.919029 2.355393 19 H 4.812117 4.134959 4.611943 2.915338 2.520242 20 H 6.166157 5.307890 5.953881 3.954531 3.688169 21 C 4.063208 3.192689 3.229051 4.488100 5.266484 22 H 4.563893 3.014986 2.857861 4.274395 4.905519 23 H 4.554767 3.656958 3.947866 4.785260 5.667404 24 H 4.497942 4.083452 3.951624 5.431472 6.162454 11 12 13 14 15 11 C 0.000000 12 H 1.073897 0.000000 13 C 2.817369 2.691632 0.000000 14 H 2.644561 2.121694 1.067506 0.000000 15 O 4.194609 3.996653 1.382953 2.004076 0.000000 16 O 1.404888 2.090950 4.211490 4.008891 5.583439 17 C 5.079028 5.117593 2.436687 3.324331 1.435768 18 H 5.283649 5.384228 2.821114 3.731730 2.087425 19 H 4.976723 5.198827 2.693702 3.676469 2.087029 20 H 6.027397 5.966920 3.288580 4.021058 2.018696 21 C 2.398130 2.756364 5.087603 4.773716 6.463474 22 H 2.682859 3.145519 5.081066 4.906174 6.423956 23 H 2.690490 2.607900 5.146604 4.625868 6.477383 24 H 3.286714 3.703262 6.063702 5.766024 7.445809 16 17 18 19 20 16 O 0.000000 17 C 6.408633 0.000000 18 H 6.588340 1.082236 0.000000 19 H 6.201663 1.082845 1.765976 0.000000 20 H 7.374175 1.077947 1.764194 1.766013 0.000000 21 C 1.446044 7.334592 7.364616 7.261622 8.314995 22 H 2.089952 7.170640 7.043754 7.137913 8.187929 23 H 2.096791 7.504601 7.564874 7.562930 8.422836 24 H 2.035025 8.282202 8.332536 8.128737 9.270858 21 22 23 24 21 C 0.000000 22 H 1.083790 0.000000 23 H 1.084673 1.764617 0.000000 24 H 1.078635 1.772216 1.767852 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812486 1.764769 0.167087 2 1 0 -1.340321 2.185632 -0.666952 3 1 0 -1.394204 1.655967 1.060528 4 6 0 0.558935 1.852490 0.250206 5 1 0 1.111362 2.324203 -0.540626 6 1 0 1.052100 1.868666 1.200783 7 6 0 0.660556 -0.901150 0.570951 8 1 0 1.098630 -1.311915 1.461764 9 6 0 -0.709003 -1.013850 0.373270 10 1 0 -1.289302 -1.548758 1.098722 11 6 0 1.436942 -0.046460 -0.168253 12 1 0 1.247792 0.108047 -1.214009 13 6 0 -1.342622 -0.254017 -0.578757 14 1 0 -0.854841 0.026708 -1.485857 15 8 0 -2.711660 -0.203039 -0.767693 16 8 0 2.772480 0.159565 0.215936 17 6 0 -3.590334 -0.601234 0.295699 18 1 0 -3.551931 -1.670886 0.455710 19 1 0 -3.342411 -0.092055 1.218642 20 1 0 -4.582391 -0.319570 -0.018082 21 6 0 3.713067 -0.777783 -0.356530 22 1 0 3.472170 -1.790888 -0.056217 23 1 0 3.709856 -0.721671 -1.439746 24 1 0 4.686598 -0.502283 0.017355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8151168 0.6541190 0.5765131 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.8543740330 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.101676084 A.U. after 12 cycles Convg = 0.6636D-08 -V/T = 2.0025 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 0.000277163 -0.000826103 0.000827475 2 1 -0.000021393 0.000107921 0.000563840 3 1 0.000358308 -0.000097096 -0.000192390 4 6 -0.000546914 0.000217301 0.000025381 5 1 0.000455912 0.000250483 -0.000168632 6 1 -0.000444138 -0.000174167 0.000056682 7 6 -0.001229212 0.000384874 -0.000290957 8 1 0.000286491 -0.000905470 0.000259873 9 6 0.000061939 0.001963366 -0.000125232 10 1 0.000302527 0.000430240 0.000087021 11 6 -0.001567288 -0.001239484 -0.000616136 12 1 0.000084712 0.000918497 0.000008136 13 6 0.002158494 -0.003049342 -0.001769267 14 1 -0.000003950 0.000355748 -0.000379091 15 8 -0.000431250 0.001744600 0.001192202 16 8 0.000790335 -0.001361810 0.000530432 17 6 0.000105928 -0.000015889 -0.000342917 18 1 -0.000214140 -0.000192471 -0.000164196 19 1 -0.000392563 -0.000026877 -0.000338274 20 1 0.000002903 -0.000067123 0.000249654 21 6 -0.000327728 0.000652546 0.000325450 22 1 0.000327802 0.000862004 0.000336539 23 1 0.000014445 0.000065168 -0.000092477 24 1 -0.000048381 0.000003084 0.000016885 ------------------------------------------------------------------- Cartesian Forces: Max 0.003049342 RMS 0.000762706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004080930 RMS 0.000561128 Search for a saddle point. Step number 29 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07092 -0.00038 0.00163 0.00219 0.00491 Eigenvalues --- 0.01220 0.01303 0.01637 0.01867 0.02124 Eigenvalues --- 0.02237 0.02409 0.02559 0.03006 0.03584 Eigenvalues --- 0.03889 0.04193 0.04543 0.04830 0.05446 Eigenvalues --- 0.05908 0.06089 0.06298 0.07097 0.07193 Eigenvalues --- 0.07647 0.08754 0.09638 0.10569 0.10863 Eigenvalues --- 0.10881 0.11533 0.12476 0.12997 0.14196 Eigenvalues --- 0.15066 0.15157 0.16164 0.17026 0.19253 Eigenvalues --- 0.19971 0.22227 0.24674 0.31896 0.33971 Eigenvalues --- 0.35824 0.37048 0.38447 0.38986 0.39519 Eigenvalues --- 0.39865 0.40007 0.40101 0.40251 0.40314 Eigenvalues --- 0.40511 0.40555 0.40698 0.40798 0.41178 Eigenvalues --- 0.42505 0.43787 0.48726 0.51367 0.52303 Eigenvalues --- 1.18548 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.65423 -0.54460 0.16126 -0.15060 0.13968 D59 D2 R3 D4 D46 1 -0.12377 -0.12375 0.12336 0.11042 -0.10982 RFO step: Lambda0=1.991109712D-06 Lambda=-7.02562310D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06683713 RMS(Int)= 0.01914331 Iteration 2 RMS(Cart)= 0.02295330 RMS(Int)= 0.00250361 Iteration 3 RMS(Cart)= 0.00058200 RMS(Int)= 0.00243595 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00243595 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00243595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02770 0.00016 0.00000 0.00106 0.00106 2.02876 R2 2.02516 0.00010 0.00000 0.00066 0.00066 2.02581 R3 2.60165 0.00050 0.00000 -0.00307 -0.00378 2.59788 R4 4.18856 -0.00102 0.00000 -0.01381 -0.01773 4.17083 R5 6.25442 0.00003 0.00000 -0.02824 -0.02965 6.22477 R6 2.02924 0.00027 0.00000 0.00070 0.00070 2.02994 R7 2.02392 0.00012 0.00000 0.00039 0.00039 2.02431 R8 4.03182 0.00023 0.00000 0.01927 0.02091 4.05273 R9 2.03019 -0.00062 0.00000 -0.00060 -0.00060 2.02959 R10 2.62357 -0.00006 0.00000 0.00208 0.00279 2.62637 R11 2.59085 0.00022 0.00000 -0.00306 -0.00136 2.58949 R12 2.02576 -0.00048 0.00000 -0.00184 -0.00184 2.02392 R13 2.59462 0.00092 0.00000 0.00522 0.00431 2.59893 R14 2.02937 -0.00013 0.00000 -0.00059 -0.00059 2.02878 R15 2.65485 -0.00005 0.00000 -0.01000 -0.01000 2.64485 R16 2.01729 -0.00015 0.00000 -0.00054 -0.00054 2.01676 R17 2.61340 -0.00167 0.00000 -0.01608 -0.01560 2.59780 R18 2.71321 0.00069 0.00000 -0.00038 0.00276 2.71597 R19 2.73263 0.00087 0.00000 -0.00053 -0.00053 2.73209 R20 2.04513 0.00022 0.00000 0.00291 0.00291 2.04804 R21 2.04628 0.00016 0.00000 0.00052 0.00375 2.05003 R22 2.03703 0.00002 0.00000 -0.00033 -0.00033 2.03670 R23 2.04807 -0.00075 0.00000 -0.00219 -0.00219 2.04587 R24 2.04974 -0.00008 0.00000 0.00010 0.00010 2.04983 R25 2.03832 0.00001 0.00000 -0.00023 -0.00023 2.03810 A1 2.00514 0.00005 0.00000 0.00268 0.00277 2.00792 A2 2.10826 0.00012 0.00000 -0.00871 -0.00863 2.09962 A3 1.54882 -0.00013 0.00000 -0.01052 -0.00831 1.54052 A4 1.66191 0.00016 0.00000 0.12243 0.11865 1.78056 A5 2.09077 -0.00014 0.00000 0.00751 0.00761 2.09838 A6 1.62906 0.00014 0.00000 -0.00654 -0.01308 1.61599 A7 0.74252 0.00003 0.00000 -0.03154 -0.02081 0.72171 A8 1.89294 -0.00006 0.00000 0.01249 0.01596 1.90890 A9 2.46229 -0.00031 0.00000 -0.12182 -0.11911 2.34318 A10 0.94357 0.00001 0.00000 -0.03643 -0.03690 0.90667 A11 2.08977 -0.00032 0.00000 0.00454 0.00405 2.09382 A12 2.10975 0.00018 0.00000 0.00143 0.00241 2.11216 A13 1.91919 0.00044 0.00000 0.00286 -0.00131 1.91787 A14 1.99339 0.00009 0.00000 0.00016 -0.00011 1.99328 A15 1.60563 0.00008 0.00000 -0.01897 -0.01613 1.58950 A16 1.56882 -0.00042 0.00000 0.00152 0.00237 1.57120 A17 2.08206 -0.00049 0.00000 -0.00450 -0.00495 2.07710 A18 2.04261 0.00111 0.00000 0.00835 0.00718 2.04979 A19 2.13230 -0.00069 0.00000 -0.00670 -0.00545 2.12685 A20 2.06935 -0.00061 0.00000 -0.00868 -0.00865 2.06070 A21 2.10487 0.00120 0.00000 0.02226 0.02100 2.12587 A22 2.08928 -0.00056 0.00000 -0.01112 -0.01009 2.07919 A23 1.78858 -0.00011 0.00000 0.01741 0.01577 1.80434 A24 1.56125 -0.00033 0.00000 -0.01660 -0.01607 1.54518 A25 1.77936 -0.00093 0.00000 -0.01777 -0.01717 1.76219 A26 2.11179 0.00030 0.00000 0.01055 0.01145 2.12323 A27 2.07408 0.00116 0.00000 0.00769 0.00733 2.08142 A28 1.99615 -0.00089 0.00000 -0.01143 -0.01189 1.98426 A29 1.73184 -0.00031 0.00000 0.02284 0.02111 1.75295 A30 1.50788 -0.00012 0.00000 -0.03438 -0.03204 1.47584 A31 1.82262 0.00030 0.00000 -0.01279 -0.01562 1.80700 A32 2.12217 -0.00045 0.00000 -0.01348 -0.01432 2.10785 A33 2.17969 0.00048 0.00000 0.00559 0.00651 2.18620 A34 1.90345 -0.00001 0.00000 0.01514 0.01593 1.91939 A35 2.08797 0.00012 0.00000 -0.00678 -0.01127 2.07670 A36 1.99877 0.00408 0.00000 0.01359 0.01359 2.01235 A37 1.94111 0.00019 0.00000 -0.00439 -0.00140 1.93971 A38 1.93986 0.00009 0.00000 -0.00378 -0.00937 1.93049 A39 1.84956 -0.00019 0.00000 0.00288 0.00268 1.85223 A40 1.90775 -0.00021 0.00000 -0.00766 -0.00603 1.90172 A41 1.91129 -0.00010 0.00000 0.00312 0.00307 1.91436 A42 1.91341 0.00023 0.00000 0.01060 0.01171 1.92512 A43 1.73961 -0.00040 0.00000 -0.00611 -0.01765 1.72196 A44 1.93014 0.00097 0.00000 0.00341 0.00341 1.93355 A45 1.93895 -0.00020 0.00000 -0.00175 -0.00175 1.93720 A46 1.85906 -0.00016 0.00000 -0.00008 -0.00008 1.85898 A47 1.90120 -0.00013 0.00000 -0.00117 -0.00117 1.90003 A48 1.92125 -0.00038 0.00000 -0.00054 -0.00054 1.92071 A49 1.91306 -0.00010 0.00000 0.00014 0.00014 1.91321 D1 -0.02870 0.00025 0.00000 0.05490 0.05410 0.02540 D2 2.64364 0.00015 0.00000 0.06993 0.06996 2.71360 D3 -1.85231 0.00001 0.00000 0.07456 0.07328 -1.77903 D4 -2.73255 0.00016 0.00000 0.05031 0.04878 -2.68377 D5 -0.06021 0.00006 0.00000 0.06534 0.06464 0.00443 D6 1.72702 -0.00007 0.00000 0.06998 0.06796 1.79498 D7 1.71492 0.00010 0.00000 0.04622 0.05038 1.76530 D8 -1.89594 0.00000 0.00000 0.06125 0.06624 -1.82970 D9 -0.10870 -0.00013 0.00000 0.06589 0.06956 -0.03914 D10 2.67737 0.00018 0.00000 0.05738 0.05266 2.73003 D11 -0.93348 0.00007 0.00000 0.07241 0.06852 -0.86496 D12 0.85376 -0.00006 0.00000 0.07704 0.07184 0.92560 D13 3.11810 -0.00059 0.00000 -0.09431 -0.09497 3.02313 D14 0.99864 -0.00011 0.00000 -0.07602 -0.07572 0.92292 D15 -0.89963 -0.00007 0.00000 -0.08278 -0.08455 -0.98417 D16 -1.16045 -0.00055 0.00000 -0.09221 -0.09250 -1.25295 D17 3.00327 -0.00006 0.00000 -0.07392 -0.07325 2.93002 D18 1.10501 -0.00003 0.00000 -0.08068 -0.08208 1.02293 D19 0.98573 -0.00066 0.00000 -0.08328 -0.08540 0.90033 D20 -1.13372 -0.00017 0.00000 -0.06499 -0.06615 -1.19988 D21 -3.03199 -0.00014 0.00000 -0.07175 -0.07498 -3.10697 D22 -1.46560 -0.00030 0.00000 0.06951 0.06875 -1.39685 D23 2.69813 0.00018 0.00000 0.08781 0.08800 2.78612 D24 0.79986 0.00022 0.00000 0.08105 0.07917 0.87903 D25 0.90551 0.00001 0.00000 -0.30131 -0.30382 0.60169 D26 3.02950 -0.00013 0.00000 -0.42912 -0.43102 2.59848 D27 -1.86362 0.00005 0.00000 -0.29699 -0.29343 -2.15705 D28 -0.57168 0.00028 0.00000 -0.19220 -0.19000 -0.76168 D29 -0.79139 -0.00007 0.00000 -0.03885 -0.04020 -0.83159 D30 1.33254 0.00015 0.00000 -0.03000 -0.03061 1.30193 D31 -2.94665 -0.00092 0.00000 -0.04707 -0.04746 -2.99411 D32 -2.93342 0.00013 0.00000 -0.03600 -0.03708 -2.97049 D33 -0.80949 0.00034 0.00000 -0.02715 -0.02749 -0.83697 D34 1.19451 -0.00072 0.00000 -0.04423 -0.04434 1.15017 D35 1.35618 0.00006 0.00000 -0.03597 -0.03686 1.31932 D36 -2.80307 0.00027 0.00000 -0.02712 -0.02727 -2.83034 D37 -0.79907 -0.00080 0.00000 -0.04419 -0.04412 -0.84319 D38 -0.04653 -0.00019 0.00000 0.01659 0.01815 -0.02838 D39 2.88261 -0.00009 0.00000 0.02829 0.02929 2.91191 D40 -2.93682 -0.00005 0.00000 0.02882 0.03179 -2.90502 D41 -0.00767 0.00006 0.00000 0.04052 0.04294 0.03527 D42 -1.85910 -0.00012 0.00000 -0.03058 -0.02962 -1.88872 D43 2.73145 0.00025 0.00000 -0.02473 -0.02376 2.70769 D44 0.08417 -0.00081 0.00000 -0.03712 -0.03663 0.04754 D45 1.03655 -0.00047 0.00000 -0.04424 -0.04468 0.99187 D46 -0.65609 -0.00010 0.00000 -0.03840 -0.03882 -0.69491 D47 2.97981 -0.00116 0.00000 -0.05079 -0.05169 2.92812 D48 -1.02722 -0.00002 0.00000 0.00781 0.00800 -1.01922 D49 0.56871 -0.00043 0.00000 -0.02126 -0.01966 0.54904 D50 -3.03258 -0.00040 0.00000 0.00258 0.00731 -3.02527 D51 1.89951 0.00009 0.00000 0.02000 0.01948 1.91900 D52 -2.78774 -0.00033 0.00000 -0.00907 -0.00817 -2.79592 D53 -0.10584 -0.00029 0.00000 0.01478 0.01880 -0.08705 D54 -2.79226 0.00116 0.00000 -0.02031 -0.02135 -2.81361 D55 1.54259 0.00140 0.00000 -0.03307 -0.03225 1.51034 D56 -1.13620 0.00013 0.00000 -0.05028 -0.05006 -1.18626 D57 -1.60235 -0.00004 0.00000 -0.01613 -0.00969 -1.61204 D58 0.35959 0.00007 0.00000 0.00672 0.00889 0.36848 D59 3.08983 -0.00001 0.00000 0.02184 0.02680 3.11664 D60 -1.23018 0.00003 0.00000 -0.20153 -0.20146 -1.43165 D61 0.89971 -0.00005 0.00000 -0.21705 -0.21656 0.68314 D62 2.97729 0.00016 0.00000 -0.20463 -0.20600 2.77129 D63 -1.05705 -0.00020 0.00000 0.01390 0.01390 -1.04315 D64 1.05633 0.00016 0.00000 0.01355 0.01355 1.06988 D65 3.13874 -0.00017 0.00000 0.01270 0.01270 -3.13174 D66 0.01319 0.00002 0.00000 0.19017 0.18642 0.19960 D67 2.16234 0.00017 0.00000 0.17680 0.17440 2.33674 D68 -2.02571 0.00006 0.00000 0.18239 0.18160 -1.84412 Item Value Threshold Converged? Maximum Force 0.004081 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.431036 0.001800 NO RMS Displacement 0.080509 0.001200 NO Predicted change in Energy=-6.506895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537396 2.102503 -1.449763 2 1 0 2.430495 1.753673 -0.966800 3 1 0 1.296330 1.608068 -2.369891 4 6 0 1.062207 3.367867 -1.198863 5 1 0 1.598142 4.020418 -0.534896 6 1 0 0.444255 3.876673 -1.910737 7 6 0 -1.375877 2.277959 -0.359123 8 1 0 -2.300073 2.571473 -0.820874 9 6 0 -0.888439 0.995677 -0.582142 10 1 0 -1.470982 0.333750 -1.190063 11 6 0 -0.589270 3.269633 0.165810 12 1 0 0.110924 3.074488 0.955896 13 6 0 0.398310 0.641485 -0.250078 14 1 0 0.891474 1.092904 0.581770 15 8 0 0.994541 -0.559221 -0.554390 16 8 0 -1.042844 4.593225 0.130582 17 6 0 0.460972 -1.348922 -1.630169 18 1 0 -0.391476 -1.931923 -1.301518 19 1 0 0.156678 -0.713990 -2.455471 20 1 0 1.254865 -2.009081 -1.939231 21 6 0 -1.878379 4.989797 1.241814 22 1 0 -2.766715 4.373157 1.293767 23 1 0 -1.340519 4.909761 2.180392 24 1 0 -2.151976 6.018418 1.067810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073574 0.000000 3 H 1.072014 1.810026 0.000000 4 C 1.374737 2.128776 2.126738 0.000000 5 H 2.125811 2.453057 3.045938 1.074198 0.000000 6 H 2.134276 3.056680 2.466460 1.071220 1.801404 7 C 3.115677 3.890066 3.410665 2.799521 3.451354 8 H 3.916835 4.802953 4.032582 3.475924 4.168609 9 C 2.804016 3.426053 2.888648 3.132515 3.915913 10 H 3.499467 4.157829 3.267093 3.952593 4.841517 11 C 2.914615 3.563695 3.570164 2.144612 2.416492 12 H 2.960874 3.289639 3.823145 2.373605 2.308476 13 C 2.207110 2.424959 2.496864 2.962113 3.596930 14 H 2.358735 2.281068 3.023509 2.894004 3.211956 15 O 2.860272 2.753456 2.843284 3.980194 4.619286 16 O 3.919034 4.618592 4.542606 2.774918 2.783123 17 C 3.619885 3.734324 3.160506 4.774475 5.596659 18 H 4.474273 4.653942 4.064682 5.496500 6.322709 19 H 3.294004 3.670932 2.588065 4.365845 5.308583 20 H 4.150244 4.060301 3.642931 5.431098 6.200391 21 C 5.220017 5.823819 5.878715 4.151459 4.022759 22 H 5.586430 6.243625 6.129963 4.678083 4.745567 23 H 5.416745 5.838344 6.209608 4.423788 4.098713 24 H 5.940037 6.582304 6.569612 4.742806 4.541371 6 7 8 9 10 6 H 0.000000 7 C 2.876851 0.000000 8 H 3.228418 1.074012 0.000000 9 C 3.441130 1.389813 2.129046 0.000000 10 H 4.091431 2.116472 2.414766 1.071014 0.000000 11 C 2.397649 1.370300 2.094713 2.412428 3.351898 12 H 2.995362 2.138763 3.036913 2.772317 3.823507 13 C 3.636803 2.416129 3.366293 1.375297 2.114834 14 H 3.763238 2.725897 3.786759 2.128904 3.049082 15 O 4.671150 3.702243 4.552663 2.442149 2.698200 16 O 2.625242 2.389807 2.563859 3.670717 4.480014 17 C 5.233148 4.259559 4.862903 2.901106 2.599524 18 H 5.899948 4.424959 4.914706 3.055375 2.512177 19 H 4.631806 3.961712 4.416084 2.743100 2.312638 20 H 5.941380 5.272216 5.905064 3.932431 3.671560 21 C 4.070903 3.188976 3.206368 4.501087 5.268659 22 H 4.563515 3.009373 2.817007 4.295849 4.915805 23 H 4.581487 3.657426 3.923765 4.812070 5.684792 24 H 4.494356 4.077929 3.933255 5.435696 6.154445 11 12 13 14 15 11 C 0.000000 12 H 1.073587 0.000000 13 C 2.838211 2.730654 0.000000 14 H 2.665291 2.162384 1.067222 0.000000 15 O 4.205624 4.033061 1.374697 2.007735 0.000000 16 O 1.399595 2.078193 4.223515 4.024600 5.582815 17 C 5.065531 5.135837 2.422869 3.322728 1.437229 18 H 5.408176 5.514751 2.889933 3.787125 2.088913 19 H 4.826677 5.098243 2.599895 3.609657 2.083285 20 H 5.974685 5.960959 3.257671 4.013703 2.021793 21 C 2.403861 2.776236 5.129998 4.826336 6.501663 22 H 2.689111 3.175138 5.130908 4.964810 6.472332 23 H 2.704244 2.640891 5.210460 4.701679 6.545327 24 H 3.288081 3.714831 6.095261 5.810294 7.469768 16 17 18 19 20 16 O 0.000000 17 C 6.377368 0.000000 18 H 6.712134 1.083775 0.000000 19 H 6.024372 1.084830 1.765061 0.000000 20 H 7.290682 1.077773 1.767221 1.774761 0.000000 21 C 1.445761 7.341676 7.522608 7.095390 8.301841 22 H 2.091210 7.190935 7.220200 6.962907 8.207213 23 H 2.095358 7.545652 7.735181 7.440390 8.460360 24 H 2.034636 8.269480 8.480625 7.941582 9.224403 21 22 23 24 21 C 0.000000 22 H 1.082629 0.000000 23 H 1.084725 1.762976 0.000000 24 H 1.078515 1.770832 1.767886 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823703 1.757387 0.142303 2 1 0 -1.293699 2.168833 -0.730838 3 1 0 -1.460480 1.665572 0.999799 4 6 0 0.539920 1.835907 0.298087 5 1 0 1.137194 2.331274 -0.444730 6 1 0 0.987183 1.802938 1.270908 7 6 0 0.669226 -0.952714 0.508307 8 1 0 1.107315 -1.421739 1.369467 9 6 0 -0.705122 -1.038468 0.320177 10 1 0 -1.277540 -1.596224 1.033142 11 6 0 1.438671 -0.051684 -0.180041 12 1 0 1.265370 0.160007 -1.218185 13 6 0 -1.361640 -0.251472 -0.596917 14 1 0 -0.876897 0.060407 -1.495092 15 8 0 -2.725899 -0.182741 -0.751405 16 8 0 2.759157 0.171562 0.226582 17 6 0 -3.571484 -0.591124 0.336637 18 1 0 -3.694816 -1.667736 0.352926 19 1 0 -3.155011 -0.269655 1.285354 20 1 0 -4.525498 -0.118935 0.167845 21 6 0 3.738501 -0.735075 -0.329402 22 1 0 3.513184 -1.758291 -0.056736 23 1 0 3.768676 -0.658881 -1.411027 24 1 0 4.692741 -0.444682 0.080833 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8404693 0.6538469 0.5757034 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 543.0775496252 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.100962652 A.U. after 14 cycles Convg = 0.2383D-08 -V/T = 2.0024 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 0.000902148 0.001313904 -0.000582936 2 1 0.000502807 0.000381931 -0.001286499 3 1 -0.000262152 -0.000229723 0.000554535 4 6 -0.000496548 0.000160238 -0.000615416 5 1 -0.000482672 -0.000346371 0.000156061 6 1 0.000259503 -0.000291210 -0.000369795 7 6 0.004500757 0.000533073 -0.002528558 8 1 0.000900341 -0.000188042 -0.000817322 9 6 0.000935586 -0.003298949 0.001425893 10 1 -0.001021448 -0.000500117 0.000284856 11 6 -0.000440469 -0.001523368 0.002599391 12 1 0.000232979 -0.001408436 -0.000467431 13 6 -0.004586668 0.006798332 0.002308305 14 1 0.000106560 -0.001524172 0.000963180 15 8 0.000190692 -0.002143606 -0.000627961 16 8 -0.002759836 0.002592808 -0.000074645 17 6 -0.001038490 0.000450458 -0.001133561 18 1 0.000558163 0.001004829 0.000275951 19 1 0.001833443 -0.002543313 -0.000622965 20 1 -0.000417756 -0.000337396 -0.000431351 21 6 0.000966123 0.000638639 0.000971071 22 1 -0.000292222 0.000268694 0.000026274 23 1 -0.000079675 0.000145432 0.000008089 24 1 -0.000011165 0.000046364 -0.000015165 ------------------------------------------------------------------- Cartesian Forces: Max 0.006798332 RMS 0.001555311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004173844 RMS 0.000818801 Search for a saddle point. Step number 30 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07063 -0.00047 0.00176 0.00251 0.00550 Eigenvalues --- 0.01276 0.01521 0.01762 0.01906 0.02147 Eigenvalues --- 0.02255 0.02382 0.02594 0.03022 0.03620 Eigenvalues --- 0.03884 0.04168 0.04561 0.04779 0.05436 Eigenvalues --- 0.05907 0.06109 0.06274 0.07104 0.07196 Eigenvalues --- 0.07638 0.08798 0.09644 0.10571 0.10853 Eigenvalues --- 0.10873 0.11425 0.12450 0.12938 0.14236 Eigenvalues --- 0.15050 0.15107 0.16157 0.17049 0.19077 Eigenvalues --- 0.19949 0.22221 0.24549 0.31785 0.33775 Eigenvalues --- 0.35588 0.36674 0.38449 0.38985 0.39520 Eigenvalues --- 0.39859 0.40000 0.40091 0.40252 0.40315 Eigenvalues --- 0.40511 0.40558 0.40683 0.40795 0.41158 Eigenvalues --- 0.42429 0.43763 0.48723 0.51421 0.52369 Eigenvalues --- 1.14773 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.65310 -0.54406 0.15997 -0.14764 0.14160 D2 R3 D59 D4 D46 1 -0.12492 0.12340 -0.11777 0.11043 -0.10934 RFO step: Lambda0=2.781765933D-05 Lambda=-2.05503216D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.06762666 RMS(Int)= 0.00554467 Iteration 2 RMS(Cart)= 0.00601909 RMS(Int)= 0.00045330 Iteration 3 RMS(Cart)= 0.00001481 RMS(Int)= 0.00045305 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02876 -0.00028 0.00000 -0.00001 -0.00001 2.02875 R2 2.02581 -0.00031 0.00000 -0.00131 -0.00131 2.02451 R3 2.59788 -0.00004 0.00000 0.00574 0.00544 2.60332 R4 4.17083 0.00151 0.00000 0.01097 0.01060 4.18144 R5 6.22477 0.00113 0.00000 0.26577 0.26544 6.49021 R6 2.02994 -0.00035 0.00000 -0.00083 -0.00083 2.02911 R7 2.02431 -0.00004 0.00000 0.00028 0.00028 2.02459 R8 4.05273 0.00038 0.00000 -0.03487 -0.03510 4.01763 R9 2.02959 -0.00047 0.00000 -0.00019 -0.00019 2.02939 R10 2.62637 -0.00036 0.00000 -0.00387 -0.00357 2.62279 R11 2.58949 -0.00064 0.00000 0.00011 0.00026 2.58975 R12 2.02392 0.00070 0.00000 0.00054 0.00054 2.02447 R13 2.59893 -0.00305 0.00000 -0.00252 -0.00235 2.59658 R14 2.02878 0.00006 0.00000 0.00031 0.00031 2.02909 R15 2.64485 0.00417 0.00000 0.00515 0.00515 2.65000 R16 2.01676 0.00016 0.00000 0.00029 0.00029 2.01705 R17 2.59780 0.00274 0.00000 0.00910 0.00924 2.60704 R18 2.71597 0.00082 0.00000 -0.00051 0.00019 2.71616 R19 2.73209 0.00073 0.00000 0.00077 0.00077 2.73287 R20 2.04804 -0.00090 0.00000 -0.00033 -0.00033 2.04771 R21 2.05003 -0.00116 0.00000 -0.00057 0.00019 2.05022 R22 2.03670 0.00002 0.00000 0.00016 0.00016 2.03685 R23 2.04587 0.00009 0.00000 0.00145 0.00145 2.04733 R24 2.04983 -0.00004 0.00000 0.00009 0.00009 2.04993 R25 2.03810 0.00005 0.00000 0.00005 0.00005 2.03815 A1 2.00792 -0.00030 0.00000 -0.00573 -0.00534 2.00258 A2 2.09962 -0.00028 0.00000 -0.00484 -0.00490 2.09472 A3 1.54052 0.00088 0.00000 0.03958 0.04027 1.58079 A4 1.78056 0.00004 0.00000 0.05896 0.05849 1.83905 A5 2.09838 0.00057 0.00000 0.00807 0.00787 2.10625 A6 1.61599 -0.00002 0.00000 -0.02981 -0.03016 1.58583 A7 0.72171 -0.00055 0.00000 -0.01530 -0.01354 0.70817 A8 1.90890 -0.00084 0.00000 -0.00399 -0.00458 1.90432 A9 2.34318 0.00037 0.00000 -0.05286 -0.05224 2.29095 A10 0.90667 0.00065 0.00000 -0.02388 -0.02415 0.88252 A11 2.09382 -0.00003 0.00000 -0.00097 -0.00097 2.09285 A12 2.11216 -0.00016 0.00000 -0.00631 -0.00628 2.10588 A13 1.91787 0.00037 0.00000 0.00033 -0.00126 1.91662 A14 1.99328 0.00017 0.00000 0.00072 0.00067 1.99395 A15 1.58950 -0.00062 0.00000 -0.01214 -0.01127 1.57824 A16 1.57120 0.00031 0.00000 0.02762 0.02817 1.59937 A17 2.07710 -0.00113 0.00000 0.00494 0.00495 2.08205 A18 2.04979 -0.00072 0.00000 -0.00484 -0.00488 2.04491 A19 2.12685 0.00204 0.00000 0.00289 0.00280 2.12965 A20 2.06070 0.00036 0.00000 0.00285 0.00281 2.06351 A21 2.12587 -0.00156 0.00000 -0.01146 -0.01149 2.11439 A22 2.07919 0.00116 0.00000 0.00769 0.00774 2.08693 A23 1.80434 -0.00170 0.00000 -0.02311 -0.02412 1.78022 A24 1.54518 0.00065 0.00000 0.01553 0.01566 1.56084 A25 1.76219 0.00040 0.00000 0.01393 0.01436 1.77655 A26 2.12323 -0.00061 0.00000 -0.00460 -0.00443 2.11881 A27 2.08142 0.00089 0.00000 -0.00582 -0.00561 2.07580 A28 1.98426 0.00003 0.00000 0.00901 0.00873 1.99300 A29 1.75295 0.00025 0.00000 0.00511 0.00444 1.75740 A30 1.47584 0.00107 0.00000 0.00985 0.00990 1.48574 A31 1.80700 -0.00080 0.00000 -0.00042 0.00049 1.80748 A32 2.10785 0.00052 0.00000 0.01076 0.01058 2.11844 A33 2.18620 -0.00056 0.00000 -0.00897 -0.00936 2.17684 A34 1.91939 -0.00008 0.00000 -0.00665 -0.00626 1.91313 A35 2.07670 0.00035 0.00000 0.00837 0.00711 2.08380 A36 2.01235 0.00220 0.00000 -0.00967 -0.00967 2.00269 A37 1.93971 -0.00084 0.00000 -0.00493 -0.00539 1.93432 A38 1.93049 0.00052 0.00000 0.01819 0.01852 1.94901 A39 1.85223 0.00061 0.00000 -0.00392 -0.00363 1.84861 A40 1.90172 -0.00001 0.00000 -0.00444 -0.00401 1.89771 A41 1.91436 0.00011 0.00000 0.00024 0.00020 1.91456 A42 1.92512 -0.00039 0.00000 -0.00520 -0.00582 1.91930 A43 1.72196 0.00013 0.00000 -0.05315 -0.05392 1.66804 A44 1.93355 0.00040 0.00000 -0.00104 -0.00104 1.93251 A45 1.93720 0.00019 0.00000 0.00029 0.00029 1.93749 A46 1.85898 -0.00021 0.00000 -0.00084 -0.00084 1.85814 A47 1.90003 0.00002 0.00000 0.00149 0.00149 1.90151 A48 1.92071 -0.00027 0.00000 0.00059 0.00059 1.92130 A49 1.91321 -0.00013 0.00000 -0.00053 -0.00053 1.91268 D1 0.02540 -0.00033 0.00000 0.01977 0.01966 0.04507 D2 2.71360 -0.00036 0.00000 0.00320 0.00342 2.71702 D3 -1.77903 0.00022 0.00000 0.03536 0.03518 -1.74386 D4 -2.68377 -0.00022 0.00000 0.02780 0.02722 -2.65654 D5 0.00443 -0.00025 0.00000 0.01123 0.01099 0.01541 D6 1.79498 0.00033 0.00000 0.04339 0.04274 1.83772 D7 1.76530 0.00009 0.00000 0.06422 0.06459 1.82989 D8 -1.82970 0.00006 0.00000 0.04765 0.04836 -1.78134 D9 -0.03914 0.00064 0.00000 0.07981 0.08011 0.04097 D10 2.73003 0.00012 0.00000 0.03968 0.03918 2.76921 D11 -0.86496 0.00010 0.00000 0.02311 0.02294 -0.84202 D12 0.92560 0.00067 0.00000 0.05527 0.05469 0.98029 D13 3.02313 0.00069 0.00000 -0.04625 -0.04599 2.97714 D14 0.92292 -0.00001 0.00000 -0.05873 -0.05840 0.86452 D15 -0.98417 -0.00017 0.00000 -0.05408 -0.05418 -1.03835 D16 -1.25295 0.00042 0.00000 -0.05021 -0.05027 -1.30322 D17 2.93002 -0.00028 0.00000 -0.06269 -0.06268 2.86734 D18 1.02293 -0.00044 0.00000 -0.05804 -0.05845 0.96448 D19 0.90033 0.00079 0.00000 -0.05593 -0.05607 0.84426 D20 -1.19988 0.00010 0.00000 -0.06841 -0.06848 -1.26835 D21 -3.10697 -0.00007 0.00000 -0.06376 -0.06425 3.11196 D22 -1.39685 -0.00016 0.00000 0.00394 0.00318 -1.39367 D23 2.78612 -0.00085 0.00000 -0.00854 -0.00923 2.77689 D24 0.87903 -0.00102 0.00000 -0.00389 -0.00501 0.87403 D25 0.60169 0.00117 0.00000 0.01568 0.01507 0.61675 D26 2.59848 0.00082 0.00000 -0.05671 -0.05734 2.54114 D27 -2.15705 0.00085 0.00000 0.00471 0.00484 -2.15221 D28 -0.76168 -0.00020 0.00000 0.02213 0.02192 -0.73975 D29 -0.83159 0.00015 0.00000 -0.08360 -0.08366 -0.91525 D30 1.30193 -0.00051 0.00000 -0.08702 -0.08715 1.21478 D31 -2.99411 -0.00033 0.00000 -0.07391 -0.07386 -3.06797 D32 -2.97049 0.00036 0.00000 -0.07727 -0.07739 -3.04788 D33 -0.83697 -0.00030 0.00000 -0.08068 -0.08087 -0.91785 D34 1.15017 -0.00012 0.00000 -0.06758 -0.06759 1.08258 D35 1.31932 0.00019 0.00000 -0.07845 -0.07840 1.24092 D36 -2.83034 -0.00047 0.00000 -0.08186 -0.08189 -2.91223 D37 -0.84319 -0.00028 0.00000 -0.06876 -0.06861 -0.91180 D38 -0.02838 0.00000 0.00000 0.00102 0.00112 -0.02727 D39 2.91191 -0.00009 0.00000 -0.00328 -0.00321 2.90870 D40 -2.90502 -0.00068 0.00000 -0.01148 -0.01116 -2.91619 D41 0.03527 -0.00077 0.00000 -0.01578 -0.01549 0.01978 D42 -1.88872 0.00048 0.00000 0.02889 0.02878 -1.85994 D43 2.70769 0.00098 0.00000 0.02643 0.02668 2.73437 D44 0.04754 0.00022 0.00000 0.02744 0.02746 0.07500 D45 0.99187 0.00108 0.00000 0.04259 0.04221 1.03407 D46 -0.69491 0.00158 0.00000 0.04013 0.04011 -0.65480 D47 2.92812 0.00082 0.00000 0.04114 0.04089 2.96901 D48 -1.01922 -0.00046 0.00000 0.01167 0.01206 -1.00717 D49 0.54904 0.00104 0.00000 0.02828 0.02846 0.57751 D50 -3.02527 0.00068 0.00000 0.01258 0.01257 -3.01270 D51 1.91900 -0.00065 0.00000 0.00676 0.00709 1.92609 D52 -2.79592 0.00086 0.00000 0.02336 0.02350 -2.77242 D53 -0.08705 0.00049 0.00000 0.00767 0.00760 -0.07945 D54 -2.81361 0.00029 0.00000 0.08459 0.08409 -2.72952 D55 1.51034 0.00171 0.00000 0.10597 0.10636 1.61670 D56 -1.18626 0.00120 0.00000 0.11013 0.11024 -1.07602 D57 -1.61204 0.00101 0.00000 -0.09376 -0.09296 -1.70500 D58 0.36848 0.00034 0.00000 -0.09234 -0.09187 0.27661 D59 3.11664 0.00015 0.00000 -0.10278 -0.10244 3.01420 D60 -1.43165 0.00026 0.00000 0.07652 0.07730 -1.35434 D61 0.68314 0.00003 0.00000 0.07995 0.08117 0.76431 D62 2.77129 0.00021 0.00000 0.08131 0.08215 2.85344 D63 -1.04315 -0.00033 0.00000 0.02953 0.02953 -1.01362 D64 1.06988 0.00009 0.00000 0.03090 0.03090 1.10078 D65 -3.13174 -0.00010 0.00000 0.02991 0.02991 -3.10183 D66 0.19960 0.00013 0.00000 -0.05605 -0.05521 0.14440 D67 2.33674 -0.00059 0.00000 -0.05339 -0.05262 2.28412 D68 -1.84412 -0.00070 0.00000 -0.05911 -0.05842 -1.90254 Item Value Threshold Converged? Maximum Force 0.004174 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.269641 0.001800 NO RMS Displacement 0.069128 0.001200 NO Predicted change in Energy=-1.123170D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569833 2.141343 -1.408617 2 1 0 2.457682 1.854282 -0.877705 3 1 0 1.398916 1.604341 -2.319742 4 6 0 1.027426 3.393295 -1.218262 5 1 0 1.516704 4.095942 -0.570301 6 1 0 0.414517 3.843618 -1.972836 7 6 0 -1.377754 2.286769 -0.443480 8 1 0 -2.281880 2.592003 -0.936094 9 6 0 -0.889722 1.004533 -0.653304 10 1 0 -1.450004 0.346340 -1.286197 11 6 0 -0.613676 3.270624 0.127758 12 1 0 0.071104 3.054521 0.926078 13 6 0 0.384286 0.657916 -0.272810 14 1 0 0.842821 1.087399 0.590081 15 8 0 0.994889 -0.542271 -0.572772 16 8 0 -1.089624 4.589686 0.120203 17 6 0 0.440691 -1.377688 -1.602749 18 1 0 -0.429887 -1.910915 -1.239489 19 1 0 0.156458 -0.800983 -2.476643 20 1 0 1.215443 -2.080843 -1.861797 21 6 0 -1.838950 4.969612 1.297308 22 1 0 -2.691698 4.315997 1.436455 23 1 0 -1.216067 4.929705 2.184530 24 1 0 -2.171470 5.982568 1.134216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073568 0.000000 3 H 1.071323 1.806358 0.000000 4 C 1.377616 2.128421 2.133453 0.000000 5 H 2.127452 2.450505 3.046718 1.073759 0.000000 6 H 2.133269 3.054716 2.470577 1.071368 1.801551 7 C 3.104980 3.884091 3.419936 2.758546 3.415710 8 H 3.906669 4.796988 4.054407 3.416605 4.101814 9 C 2.812871 3.460859 2.893898 3.114613 3.918492 10 H 3.515173 4.208417 3.281330 3.927622 4.834602 11 C 2.898868 3.528487 3.580123 2.126036 2.388923 12 H 2.920767 3.223346 3.794924 2.372238 2.326686 13 C 2.212721 2.469040 2.472877 2.964761 3.631926 14 H 2.373635 2.313068 3.007248 2.936212 3.294228 15 O 2.868969 2.824220 2.796978 3.988283 4.667474 16 O 3.924842 4.589296 4.588948 2.775741 2.741081 17 C 3.700842 3.878089 3.213218 4.822279 5.673128 18 H 4.521978 4.758746 4.107127 5.500806 6.349753 19 H 3.434471 3.860398 2.711808 4.464760 5.428101 20 H 4.261199 4.242264 3.718058 5.515041 6.317546 21 C 5.190466 5.735591 5.906935 4.126618 3.938487 22 H 5.566345 6.158855 6.180228 4.661628 4.667562 23 H 5.333564 5.686118 6.179373 4.355778 3.968916 24 H 5.934506 6.520707 6.621658 4.740403 4.479661 6 7 8 9 10 6 H 0.000000 7 C 2.823994 0.000000 8 H 3.148322 1.073910 0.000000 9 C 3.391549 1.387923 2.130290 0.000000 10 H 4.022297 2.116757 2.420247 1.071302 0.000000 11 C 2.407903 1.370437 2.091701 2.412764 3.354125 12 H 3.023955 2.136426 3.036139 2.760449 3.813420 13 C 3.611052 2.405634 3.359923 1.374051 2.118644 14 H 3.787972 2.727213 3.789038 2.134146 3.053954 15 O 4.640370 3.694539 4.548944 2.439436 2.697426 16 O 2.683257 2.388343 2.554990 3.673091 4.484844 17 C 5.234472 4.251928 4.859555 2.889018 2.578218 18 H 5.862207 4.376373 4.878340 3.009136 2.477503 19 H 4.678968 4.002720 4.453216 2.771091 2.305262 20 H 5.979385 5.273739 5.909626 3.925776 3.650635 21 C 4.127931 3.231205 3.292005 4.519709 5.310407 22 H 4.636268 3.062412 2.961266 4.310453 4.971199 23 H 4.595876 3.730641 4.042166 4.854562 5.753947 24 H 4.573424 4.096101 3.974205 5.442328 6.176244 11 12 13 14 15 11 C 0.000000 12 H 1.073749 0.000000 13 C 2.825354 2.697986 0.000000 14 H 2.664883 2.139628 1.067376 0.000000 15 O 4.197189 4.004602 1.379588 2.007779 0.000000 16 O 1.402322 2.086493 4.217308 4.027548 5.582328 17 C 5.070814 5.116252 2.432201 3.323683 1.437327 18 H 5.362042 5.440241 2.862908 3.735907 2.085110 19 H 4.894282 5.143024 2.652766 3.666317 2.096336 20 H 5.995182 5.954302 3.273607 4.023470 2.019266 21 C 2.399105 2.730145 5.098899 4.771126 6.473692 22 H 2.669020 3.079753 5.075906 4.861380 6.421112 23 H 2.710302 2.599390 5.181489 4.641616 6.514105 24 H 3.285471 3.694038 6.071535 5.774488 7.450716 16 17 18 19 20 16 O 0.000000 17 C 6.396873 0.000000 18 H 6.673967 1.083603 0.000000 19 H 6.111926 1.084928 1.762470 0.000000 20 H 7.330594 1.077856 1.767273 1.771306 0.000000 21 C 1.446171 7.341343 7.467426 7.178031 8.307717 22 H 2.091427 7.174028 7.144991 7.043281 8.189248 23 H 2.095959 7.541322 7.689998 7.513397 8.451792 24 H 2.034388 8.275732 8.424646 8.029578 9.244775 21 22 23 24 21 C 0.000000 22 H 1.083399 0.000000 23 H 1.084775 1.764579 0.000000 24 H 1.078540 1.771848 1.767618 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782853 1.788928 0.097358 2 1 0 -1.177353 2.215628 -0.805330 3 1 0 -1.481162 1.729470 0.907643 4 6 0 0.573096 1.819346 0.338813 5 1 0 1.230019 2.306792 -0.356750 6 1 0 0.950933 1.769831 1.340120 7 6 0 0.643319 -0.928837 0.567133 8 1 0 1.071230 -1.374425 1.445555 9 6 0 -0.727045 -1.010825 0.362903 10 1 0 -1.315699 -1.543013 1.082591 11 6 0 1.433484 -0.063920 -0.143962 12 1 0 1.252914 0.132286 -1.184075 13 6 0 -1.351744 -0.237422 -0.585578 14 1 0 -0.861541 0.030501 -1.495088 15 8 0 -2.718368 -0.150541 -0.753069 16 8 0 2.765975 0.119763 0.252569 17 6 0 -3.588209 -0.616984 0.291784 18 1 0 -3.655471 -1.698461 0.283014 19 1 0 -3.246163 -0.297118 1.270436 20 1 0 -4.556057 -0.191107 0.082806 21 6 0 3.718652 -0.745393 -0.407219 22 1 0 3.469688 -1.786711 -0.241607 23 1 0 3.743015 -0.554524 -1.474792 24 1 0 4.682585 -0.522278 0.022086 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8160148 0.6533374 0.5769243 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.9403484164 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.101542063 A.U. after 12 cycles Convg = 0.6886D-08 -V/T = 2.0025 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 -0.000726895 -0.000072577 0.000297889 2 1 0.000170548 -0.000203213 -0.000270054 3 1 -0.000345888 0.000455641 -0.000293803 4 6 0.000120503 -0.000290236 -0.000002664 5 1 -0.000084177 0.000094859 -0.000030609 6 1 0.000228203 0.000036560 -0.000036157 7 6 -0.000105963 -0.000490454 -0.000486602 8 1 0.000444629 -0.000483779 -0.000029539 9 6 -0.000027943 0.000639775 0.000696728 10 1 -0.000223411 -0.000035292 0.000252943 11 6 0.000448405 -0.000334181 -0.000380701 12 1 -0.000159545 -0.000018623 0.000146932 13 6 0.000290424 0.001091105 -0.000520429 14 1 -0.000057812 -0.000334576 0.000203118 15 8 -0.000597860 -0.000403975 -0.000402309 16 8 -0.000971292 -0.000044534 0.000648254 17 6 -0.000776818 -0.000315331 -0.000356837 18 1 0.000359227 0.000366237 -0.000088855 19 1 0.002239713 -0.000682673 0.000556477 20 1 -0.000394138 -0.000322692 -0.000209572 21 6 0.000292439 0.000673902 0.000239662 22 1 -0.000039796 0.000699249 0.000033388 23 1 -0.000072241 -0.000077309 -0.000078574 24 1 -0.000010314 0.000052116 0.000111316 ------------------------------------------------------------------- Cartesian Forces: Max 0.002239713 RMS 0.000469264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003406940 RMS 0.000453916 Search for a saddle point. Step number 31 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07063 0.00115 0.00151 0.00272 0.00585 Eigenvalues --- 0.01303 0.01521 0.01812 0.01915 0.02154 Eigenvalues --- 0.02260 0.02386 0.02596 0.03021 0.03624 Eigenvalues --- 0.03890 0.04172 0.04577 0.04810 0.05433 Eigenvalues --- 0.05913 0.06131 0.06297 0.07103 0.07213 Eigenvalues --- 0.07646 0.08807 0.09645 0.10572 0.10862 Eigenvalues --- 0.10876 0.11441 0.12448 0.12957 0.14272 Eigenvalues --- 0.15059 0.15117 0.16160 0.17113 0.19039 Eigenvalues --- 0.19936 0.22220 0.24548 0.31819 0.33801 Eigenvalues --- 0.35608 0.36746 0.38460 0.38986 0.39520 Eigenvalues --- 0.39859 0.40002 0.40095 0.40253 0.40314 Eigenvalues --- 0.40512 0.40562 0.40684 0.40798 0.41152 Eigenvalues --- 0.42429 0.43763 0.48663 0.51427 0.52418 Eigenvalues --- 1.14806 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.65342 -0.54549 0.16169 -0.14549 0.14365 D2 R3 D59 D4 D46 1 -0.12382 0.12312 -0.12098 0.11267 -0.10724 RFO step: Lambda0=2.849863024D-07 Lambda=-8.42064111D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05015886 RMS(Int)= 0.00479657 Iteration 2 RMS(Cart)= 0.00534522 RMS(Int)= 0.00087654 Iteration 3 RMS(Cart)= 0.00003719 RMS(Int)= 0.00087597 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00087597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02875 0.00006 0.00000 0.00030 0.00030 2.02905 R2 2.02451 0.00008 0.00000 0.00063 0.00063 2.02514 R3 2.60332 -0.00006 0.00000 -0.00082 -0.00098 2.60234 R4 4.18144 -0.00018 0.00000 0.01412 0.01297 4.19440 R5 6.49021 0.00000 0.00000 0.06051 0.06032 6.55053 R6 2.02911 0.00001 0.00000 0.00026 0.00026 2.02937 R7 2.02459 -0.00009 0.00000 -0.00031 -0.00031 2.02428 R8 4.01763 0.00023 0.00000 -0.00029 0.00015 4.01778 R9 2.02939 -0.00050 0.00000 -0.00015 -0.00015 2.02925 R10 2.62279 -0.00012 0.00000 -0.00067 -0.00048 2.62231 R11 2.58975 0.00064 0.00000 0.00077 0.00123 2.59098 R12 2.02447 -0.00001 0.00000 0.00028 0.00028 2.02475 R13 2.59658 0.00008 0.00000 0.00134 0.00108 2.59765 R14 2.02909 0.00001 0.00000 0.00037 0.00037 2.02947 R15 2.65000 0.00149 0.00000 -0.00016 -0.00016 2.64985 R16 2.01705 0.00000 0.00000 -0.00002 -0.00002 2.01703 R17 2.60704 0.00088 0.00000 0.00135 0.00142 2.60846 R18 2.71616 0.00024 0.00000 -0.00388 -0.00327 2.71288 R19 2.73287 0.00051 0.00000 -0.00108 -0.00108 2.73178 R20 2.04771 -0.00050 0.00000 -0.00138 -0.00138 2.04633 R21 2.05022 -0.00079 0.00000 -0.00568 -0.00477 2.04545 R22 2.03685 -0.00002 0.00000 -0.00018 -0.00018 2.03667 R23 2.04733 -0.00039 0.00000 -0.00006 -0.00006 2.04726 R24 2.04993 -0.00010 0.00000 -0.00019 -0.00019 2.04973 R25 2.03815 0.00004 0.00000 0.00007 0.00007 2.03821 A1 2.00258 -0.00004 0.00000 0.00239 0.00247 2.00505 A2 2.09472 0.00000 0.00000 0.00371 0.00368 2.09840 A3 1.58079 -0.00005 0.00000 -0.00851 -0.00804 1.57275 A4 1.83905 -0.00055 0.00000 -0.05959 -0.06055 1.77850 A5 2.10625 -0.00003 0.00000 -0.00671 -0.00671 2.09954 A6 1.58583 0.00018 0.00000 0.01537 0.01352 1.59935 A7 0.70817 0.00005 0.00000 0.00888 0.01178 0.71996 A8 1.90432 0.00003 0.00000 -0.00462 -0.00340 1.90092 A9 2.29095 0.00063 0.00000 0.05786 0.05864 2.34959 A10 0.88252 0.00021 0.00000 0.01494 0.01390 0.89642 A11 2.09285 0.00002 0.00000 0.00308 0.00287 2.09573 A12 2.10588 -0.00004 0.00000 -0.00320 -0.00285 2.10303 A13 1.91662 0.00029 0.00000 0.00499 0.00395 1.92056 A14 1.99395 -0.00003 0.00000 -0.00111 -0.00117 1.99278 A15 1.57824 -0.00023 0.00000 0.00212 0.00289 1.58112 A16 1.59937 0.00003 0.00000 -0.00477 -0.00465 1.59471 A17 2.08205 -0.00051 0.00000 0.00062 0.00043 2.08248 A18 2.04491 0.00038 0.00000 0.00277 0.00237 2.04728 A19 2.12965 0.00010 0.00000 -0.00358 -0.00306 2.12658 A20 2.06351 -0.00029 0.00000 -0.00098 -0.00105 2.06245 A21 2.11439 0.00031 0.00000 0.00463 0.00443 2.11882 A22 2.08693 -0.00003 0.00000 -0.00293 -0.00270 2.08423 A23 1.78022 -0.00034 0.00000 0.00574 0.00519 1.78541 A24 1.56084 0.00008 0.00000 0.00203 0.00226 1.56310 A25 1.77655 -0.00033 0.00000 -0.00732 -0.00710 1.76945 A26 2.11881 -0.00023 0.00000 -0.00384 -0.00356 2.11525 A27 2.07580 0.00082 0.00000 0.00346 0.00332 2.07912 A28 1.99300 -0.00036 0.00000 -0.00023 -0.00028 1.99271 A29 1.75740 -0.00007 0.00000 -0.00373 -0.00423 1.75316 A30 1.48574 0.00023 0.00000 -0.00861 -0.00766 1.47808 A31 1.80748 0.00000 0.00000 0.02377 0.02259 1.83007 A32 2.11844 -0.00028 0.00000 -0.00100 -0.00139 2.11705 A33 2.17684 0.00015 0.00000 0.00140 0.00152 2.17836 A34 1.91313 0.00006 0.00000 -0.00565 -0.00514 1.90799 A35 2.08380 0.00074 0.00000 0.01219 0.00951 2.09331 A36 2.00269 0.00341 0.00000 0.00324 0.00324 2.00593 A37 1.93432 0.00001 0.00000 0.00291 0.00404 1.93836 A38 1.94901 -0.00057 0.00000 -0.00304 -0.00647 1.94254 A39 1.84861 0.00061 0.00000 0.00033 0.00093 1.84954 A40 1.89771 0.00013 0.00000 0.00804 0.00897 1.90668 A41 1.91456 -0.00015 0.00000 -0.00215 -0.00219 1.91237 A42 1.91930 -0.00002 0.00000 -0.00653 -0.00574 1.91356 A43 1.66804 0.00062 0.00000 0.01965 0.01447 1.68251 A44 1.93251 0.00061 0.00000 0.00019 0.00019 1.93270 A45 1.93749 -0.00008 0.00000 0.00084 0.00084 1.93833 A46 1.85814 -0.00003 0.00000 0.00007 0.00007 1.85820 A47 1.90151 -0.00003 0.00000 0.00042 0.00042 1.90193 A48 1.92130 -0.00040 0.00000 -0.00163 -0.00163 1.91967 A49 1.91268 -0.00009 0.00000 0.00007 0.00007 1.91274 D1 0.04507 -0.00004 0.00000 -0.00099 -0.00121 0.04386 D2 2.71702 -0.00016 0.00000 -0.00427 -0.00429 2.71273 D3 -1.74386 0.00005 0.00000 -0.00852 -0.00894 -1.75280 D4 -2.65654 0.00016 0.00000 -0.00001 -0.00037 -2.65691 D5 0.01541 0.00004 0.00000 -0.00329 -0.00345 0.01197 D6 1.83772 0.00025 0.00000 -0.00754 -0.00810 1.82962 D7 1.82989 -0.00008 0.00000 -0.01294 -0.01178 1.81811 D8 -1.78134 -0.00020 0.00000 -0.01622 -0.01486 -1.79620 D9 0.04097 0.00001 0.00000 -0.02047 -0.01951 0.02146 D10 2.76921 0.00010 0.00000 -0.00895 -0.01035 2.75886 D11 -0.84202 -0.00002 0.00000 -0.01223 -0.01343 -0.85545 D12 0.98029 0.00019 0.00000 -0.01648 -0.01808 0.96221 D13 2.97714 -0.00018 0.00000 0.01431 0.01426 2.99140 D14 0.86452 0.00006 0.00000 0.01684 0.01696 0.88148 D15 -1.03835 -0.00005 0.00000 0.02477 0.02426 -1.01409 D16 -1.30322 -0.00023 0.00000 0.01680 0.01674 -1.28649 D17 2.86734 0.00002 0.00000 0.01933 0.01945 2.88679 D18 0.96448 -0.00009 0.00000 0.02725 0.02674 0.99122 D19 0.84426 -0.00017 0.00000 0.01489 0.01434 0.85861 D20 -1.26835 0.00008 0.00000 0.01742 0.01705 -1.25131 D21 3.11196 -0.00003 0.00000 0.02535 0.02435 3.13631 D22 -1.39367 -0.00093 0.00000 -0.06146 -0.06176 -1.45544 D23 2.77689 -0.00068 0.00000 -0.05893 -0.05906 2.71784 D24 0.87403 -0.00079 0.00000 -0.05100 -0.05176 0.82227 D25 0.61675 0.00055 0.00000 0.18115 0.18042 0.79718 D26 2.54114 0.00110 0.00000 0.25174 0.25128 2.79242 D27 -2.15221 0.00037 0.00000 0.18092 0.18181 -1.97040 D28 -0.73975 0.00003 0.00000 0.13225 0.13282 -0.60693 D29 -0.91525 0.00025 0.00000 0.01707 0.01660 -0.89865 D30 1.21478 -0.00001 0.00000 0.01431 0.01414 1.22892 D31 -3.06797 -0.00039 0.00000 0.01391 0.01375 -3.05423 D32 -3.04788 0.00026 0.00000 0.01163 0.01126 -3.03662 D33 -0.91785 -0.00001 0.00000 0.00887 0.00880 -0.90905 D34 1.08258 -0.00038 0.00000 0.00847 0.00841 1.09100 D35 1.24092 0.00029 0.00000 0.01277 0.01244 1.25336 D36 -2.91223 0.00003 0.00000 0.01001 0.00998 -2.90226 D37 -0.91180 -0.00034 0.00000 0.00961 0.00959 -0.90221 D38 -0.02727 -0.00016 0.00000 -0.00486 -0.00440 -0.03167 D39 2.90870 -0.00021 0.00000 -0.00127 -0.00095 2.90775 D40 -2.91619 -0.00009 0.00000 -0.00440 -0.00350 -2.91969 D41 0.01978 -0.00014 0.00000 -0.00082 -0.00005 0.01973 D42 -1.85994 -0.00001 0.00000 -0.00209 -0.00180 -1.86174 D43 2.73437 0.00018 0.00000 -0.00711 -0.00681 2.72756 D44 0.07500 -0.00028 0.00000 -0.00567 -0.00553 0.06947 D45 1.03407 -0.00020 0.00000 -0.00280 -0.00293 1.03114 D46 -0.65480 -0.00001 0.00000 -0.00782 -0.00794 -0.66274 D47 2.96901 -0.00047 0.00000 -0.00639 -0.00666 2.96235 D48 -1.00717 0.00013 0.00000 -0.00128 -0.00152 -1.00869 D49 0.57751 0.00031 0.00000 -0.01399 -0.01347 0.56404 D50 -3.01270 0.00012 0.00000 -0.03038 -0.02880 -3.04150 D51 1.92609 0.00006 0.00000 0.00259 0.00217 1.92826 D52 -2.77242 0.00024 0.00000 -0.01012 -0.00977 -2.78219 D53 -0.07945 0.00004 0.00000 -0.02651 -0.02511 -0.10455 D54 -2.72952 0.00055 0.00000 -0.00797 -0.00828 -2.73780 D55 1.61670 0.00082 0.00000 -0.01157 -0.01129 1.60542 D56 -1.07602 0.00039 0.00000 -0.00917 -0.00913 -1.08516 D57 -1.70500 0.00043 0.00000 -0.01238 -0.00997 -1.71497 D58 0.27661 0.00042 0.00000 0.00386 0.00491 0.28152 D59 3.01420 0.00016 0.00000 -0.01010 -0.00827 3.00593 D60 -1.35434 0.00026 0.00000 0.15037 0.15073 -1.20361 D61 0.76431 0.00004 0.00000 0.16058 0.16055 0.92486 D62 2.85344 0.00007 0.00000 0.15119 0.15063 3.00407 D63 -1.01362 -0.00052 0.00000 -0.03583 -0.03583 -1.04945 D64 1.10078 -0.00020 0.00000 -0.03460 -0.03460 1.06618 D65 -3.10183 -0.00037 0.00000 -0.03401 -0.03401 -3.13584 D66 0.14440 0.00000 0.00000 -0.12880 -0.12933 0.01507 D67 2.28412 -0.00028 0.00000 -0.12159 -0.12232 2.16180 D68 -1.90254 -0.00039 0.00000 -0.12320 -0.12296 -2.02550 Item Value Threshold Converged? Maximum Force 0.003407 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.275925 0.001800 NO RMS Displacement 0.050684 0.001200 NO Predicted change in Energy=-5.460240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.563789 2.166576 -1.438245 2 1 0 2.458166 1.865671 -0.925960 3 1 0 1.378328 1.653695 -2.360747 4 6 0 1.023774 3.413742 -1.216073 5 1 0 1.518142 4.105123 -0.559686 6 1 0 0.405187 3.878134 -1.957133 7 6 0 -1.377401 2.285388 -0.439483 8 1 0 -2.286943 2.587542 -0.923789 9 6 0 -0.881250 1.008577 -0.661307 10 1 0 -1.443709 0.349843 -1.291956 11 6 0 -0.613041 3.269140 0.133112 12 1 0 0.073260 3.047919 0.928985 13 6 0 0.397828 0.663538 -0.294583 14 1 0 0.865533 1.097682 0.561010 15 8 0 1.000837 -0.544666 -0.580855 16 8 0 -1.087919 4.588519 0.134488 17 6 0 0.442641 -1.403436 -1.586772 18 1 0 -0.505286 -1.815688 -1.264142 19 1 0 0.302471 -0.875201 -2.521076 20 1 0 1.154790 -2.200555 -1.724642 21 6 0 -1.845020 4.962427 1.307835 22 1 0 -2.719994 4.332897 1.416439 23 1 0 -1.239526 4.882374 2.204207 24 1 0 -2.144619 5.988554 1.164205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073728 0.000000 3 H 1.071658 1.808203 0.000000 4 C 1.377098 2.130298 2.129261 0.000000 5 H 2.128829 2.456207 3.045138 1.073895 0.000000 6 H 2.130970 3.054186 2.461307 1.071205 1.800847 7 C 3.108414 3.889010 3.418235 2.764401 3.421996 8 H 3.907687 4.799705 4.046126 3.424746 4.112700 9 C 2.814749 3.457796 2.899994 3.117964 3.918674 10 H 3.516669 4.201942 3.287284 3.934680 4.838482 11 C 2.902309 3.538880 3.576947 2.126117 2.391815 12 H 2.932954 3.244427 3.803866 2.374569 2.328413 13 C 2.219583 2.467540 2.492153 2.967250 3.629034 14 H 2.372155 2.310274 3.018074 2.923559 3.275143 15 O 2.898770 2.837716 2.853648 4.009117 4.678525 16 O 3.920567 4.594907 4.574031 2.768278 2.739909 17 C 3.744866 3.896931 3.289468 4.866245 5.705772 18 H 4.491082 4.738019 4.097215 5.448603 6.296549 19 H 3.466389 3.834553 2.752906 4.540743 5.488947 20 H 4.395582 4.344062 3.912780 5.638806 6.422673 21 C 5.194008 5.753013 5.898828 4.122926 3.941252 22 H 5.585066 6.195755 6.183971 4.668058 4.681746 23 H 5.338688 5.707133 6.173842 4.356343 3.980949 24 H 5.927271 6.523234 6.605107 4.725896 4.464855 6 7 8 9 10 6 H 0.000000 7 C 2.831558 0.000000 8 H 3.159271 1.073833 0.000000 9 C 3.401242 1.387667 2.130259 0.000000 10 H 4.038528 2.115996 2.419481 1.071451 0.000000 11 C 2.403495 1.371087 2.093697 2.411055 3.353077 12 H 3.021442 2.135082 3.035668 2.756634 3.809643 13 C 3.619082 2.408907 3.362393 1.374620 2.117644 14 H 3.779402 2.728074 3.789778 2.133834 3.053742 15 O 4.670129 3.699353 4.553881 2.441575 2.698447 16 O 2.666251 2.391161 2.561546 3.673144 4.486390 17 C 5.294672 4.270392 4.880377 2.902926 2.592146 18 H 5.807651 4.273111 4.762203 2.912256 2.360284 19 H 4.787774 4.140571 4.609445 2.899751 2.461831 20 H 6.129145 5.309173 5.950863 3.946476 3.666599 21 C 4.110857 3.230839 3.288696 4.520985 5.309980 22 H 4.621099 3.072343 2.951349 4.330024 4.982873 23 H 4.585884 3.708428 4.018420 4.831753 5.727886 24 H 4.549521 4.107782 3.993352 5.452409 6.190239 11 12 13 14 15 11 C 0.000000 12 H 1.073947 0.000000 13 C 2.827356 2.699580 0.000000 14 H 2.661674 2.136943 1.067364 0.000000 15 O 4.202317 4.005831 1.380337 2.004861 0.000000 16 O 1.402238 2.086387 4.218651 4.022914 5.587862 17 C 5.089738 5.126405 2.438061 3.323762 1.435597 18 H 5.274411 5.366488 2.811090 3.701088 2.085854 19 H 5.005841 5.229372 2.708151 3.702507 2.088403 20 H 6.041030 5.979793 3.289543 4.023213 2.018395 21 C 2.401034 2.736543 5.106717 4.779236 6.480288 22 H 2.686588 3.113045 5.110049 4.904527 6.451697 23 H 2.698970 2.591298 5.169473 4.631983 6.498351 24 H 3.286958 3.690752 6.078478 5.774555 7.458022 16 17 18 19 20 16 O 0.000000 17 C 6.419414 0.000000 18 H 6.580995 1.082870 0.000000 19 H 6.231969 1.082406 1.765466 0.000000 20 H 7.387668 1.077759 1.765230 1.765593 0.000000 21 C 1.445598 7.357741 7.372435 7.304121 8.336851 22 H 2.091030 7.206043 7.063678 7.194693 8.219875 23 H 2.095966 7.530778 7.578429 7.606295 8.446093 24 H 2.033969 8.300801 8.336095 8.165824 9.289405 21 22 23 24 21 C 0.000000 22 H 1.083366 0.000000 23 H 1.084673 1.764735 0.000000 24 H 1.078576 1.770841 1.767606 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766847 1.805003 0.111316 2 1 0 -1.180681 2.229068 -0.784118 3 1 0 -1.442918 1.756333 0.941382 4 6 0 0.593612 1.825692 0.323736 5 1 0 1.242140 2.302334 -0.387231 6 1 0 0.989224 1.782381 1.318270 7 6 0 0.642178 -0.927066 0.572496 8 1 0 1.070841 -1.373077 1.450242 9 6 0 -0.729670 -0.997061 0.375638 10 1 0 -1.318185 -1.524803 1.098927 11 6 0 1.433525 -0.069747 -0.147680 12 1 0 1.248040 0.116321 -1.188995 13 6 0 -1.357808 -0.222837 -0.570723 14 1 0 -0.867972 0.048232 -1.479485 15 8 0 -2.724620 -0.151627 -0.749841 16 8 0 2.768445 0.115015 0.239773 17 6 0 -3.607531 -0.629605 0.276290 18 1 0 -3.553914 -1.707526 0.364716 19 1 0 -3.376577 -0.181152 1.233971 20 1 0 -4.600225 -0.341330 -0.028703 21 6 0 3.717373 -0.764648 -0.404805 22 1 0 3.487397 -1.801119 -0.189118 23 1 0 3.715652 -0.619346 -1.479700 24 1 0 4.687591 -0.511807 -0.007219 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8018692 0.6511460 0.5740556 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.2825711240 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.101937229 A.U. after 12 cycles Convg = 0.3994D-08 -V/T = 2.0025 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 -0.000208336 -0.000658507 -0.000192692 2 1 0.000092456 0.000046427 -0.000454591 3 1 -0.000253832 -0.000146555 0.000172031 4 6 -0.000127892 -0.000017221 -0.000016572 5 1 -0.000109239 -0.000238198 0.000143030 6 1 0.000100814 0.000172878 -0.000081415 7 6 0.001099465 0.000560256 -0.000630544 8 1 0.000517832 -0.000413311 -0.000225235 9 6 0.000564299 -0.000864980 0.000095486 10 1 -0.000111768 -0.000061789 -0.000004106 11 6 0.000026254 -0.000731520 -0.000020351 12 1 -0.000040950 0.000140158 0.000001329 13 6 -0.001143344 0.000632448 0.000106389 14 1 -0.000146640 -0.000216787 0.000122922 15 8 0.000837171 0.000373984 0.000850689 16 8 -0.000913087 -0.000023137 0.000415711 17 6 -0.000255102 0.000204144 -0.000021714 18 1 0.000068116 -0.000128489 -0.000348629 19 1 -0.000196944 0.000257416 -0.000700729 20 1 0.000116323 -0.000043124 0.000265317 21 6 -0.000051838 0.000662048 0.000288820 22 1 0.000121342 0.000470156 0.000176422 23 1 -0.000025648 -0.000033149 -0.000012974 24 1 0.000040547 0.000056853 0.000071406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001143344 RMS 0.000393841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002663020 RMS 0.000370435 Search for a saddle point. Step number 32 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07075 0.00084 0.00200 0.00323 0.00576 Eigenvalues --- 0.01340 0.01345 0.01816 0.01900 0.02091 Eigenvalues --- 0.02256 0.02384 0.02586 0.03018 0.03621 Eigenvalues --- 0.03891 0.04177 0.04583 0.04812 0.05451 Eigenvalues --- 0.05926 0.06115 0.06268 0.07109 0.07212 Eigenvalues --- 0.07641 0.08779 0.09647 0.10571 0.10864 Eigenvalues --- 0.10883 0.11458 0.12465 0.12895 0.14287 Eigenvalues --- 0.15067 0.15120 0.16159 0.17156 0.19103 Eigenvalues --- 0.19937 0.22209 0.24456 0.31736 0.33946 Eigenvalues --- 0.35779 0.36935 0.38460 0.38986 0.39520 Eigenvalues --- 0.39858 0.40004 0.40095 0.40253 0.40315 Eigenvalues --- 0.40512 0.40561 0.40678 0.40801 0.41159 Eigenvalues --- 0.42396 0.43783 0.48682 0.51443 0.52406 Eigenvalues --- 1.12129 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.65374 -0.54655 0.16183 -0.14516 0.14371 D2 R3 D59 D4 D46 1 -0.12449 0.12297 -0.12110 0.11163 -0.10640 RFO step: Lambda0=3.890774977D-08 Lambda=-2.77616005D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03549546 RMS(Int)= 0.00103278 Iteration 2 RMS(Cart)= 0.00143813 RMS(Int)= 0.00046562 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00046562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02905 -0.00015 0.00000 -0.00083 -0.00083 2.02822 R2 2.02514 -0.00003 0.00000 0.00014 0.00014 2.02528 R3 2.60234 0.00007 0.00000 0.00084 0.00050 2.60284 R4 4.19440 -0.00002 0.00000 -0.00751 -0.00862 4.18578 R5 6.55053 -0.00035 0.00000 -0.02497 -0.02536 6.52517 R6 2.02937 -0.00012 0.00000 -0.00004 -0.00004 2.02933 R7 2.02428 0.00007 0.00000 0.00003 0.00003 2.02431 R8 4.01778 -0.00012 0.00000 0.00337 0.00379 4.02157 R9 2.02925 -0.00045 0.00000 -0.00005 -0.00005 2.02920 R10 2.62231 0.00027 0.00000 0.00143 0.00178 2.62409 R11 2.59098 -0.00006 0.00000 -0.00168 -0.00117 2.58981 R12 2.02475 0.00010 0.00000 0.00012 0.00012 2.02487 R13 2.59765 -0.00098 0.00000 -0.00291 -0.00305 2.59460 R14 2.02947 -0.00005 0.00000 -0.00002 -0.00002 2.02945 R15 2.64985 0.00135 0.00000 0.00232 0.00232 2.65216 R16 2.01703 -0.00005 0.00000 -0.00022 -0.00022 2.01681 R17 2.60846 -0.00005 0.00000 -0.00355 -0.00329 2.60517 R18 2.71288 0.00067 0.00000 0.00131 0.00208 2.71497 R19 2.73178 0.00068 0.00000 0.00071 0.00071 2.73250 R20 2.04633 -0.00011 0.00000 -0.00023 -0.00023 2.04610 R21 2.04545 0.00043 0.00000 0.00306 0.00393 2.04938 R22 2.03667 0.00007 0.00000 0.00015 0.00015 2.03682 R23 2.04726 -0.00035 0.00000 0.00054 0.00054 2.04781 R24 2.04973 -0.00002 0.00000 0.00016 0.00016 2.04989 R25 2.03821 0.00003 0.00000 0.00008 0.00008 2.03829 A1 2.00505 -0.00007 0.00000 -0.00199 -0.00177 2.00329 A2 2.09840 -0.00013 0.00000 0.00611 0.00628 2.10468 A3 1.57275 0.00013 0.00000 -0.01069 -0.01024 1.56251 A4 1.77850 0.00008 0.00000 -0.06516 -0.06543 1.71307 A5 2.09954 0.00021 0.00000 -0.00297 -0.00323 2.09631 A6 1.59935 0.00000 0.00000 0.01331 0.01229 1.61164 A7 0.71996 -0.00032 0.00000 0.02065 0.02224 0.74220 A8 1.90092 -0.00014 0.00000 -0.00543 -0.00513 1.89578 A9 2.34959 0.00013 0.00000 0.05670 0.05679 2.40638 A10 0.89642 0.00032 0.00000 0.00762 0.00829 0.90472 A11 2.09573 -0.00005 0.00000 -0.00446 -0.00450 2.09123 A12 2.10303 0.00000 0.00000 0.00425 0.00450 2.10753 A13 1.92056 0.00029 0.00000 0.00297 0.00102 1.92158 A14 1.99278 0.00003 0.00000 -0.00001 -0.00006 1.99272 A15 1.58112 -0.00026 0.00000 0.01337 0.01438 1.59551 A16 1.59471 -0.00001 0.00000 -0.01600 -0.01527 1.57945 A17 2.08248 -0.00064 0.00000 -0.00005 -0.00019 2.08229 A18 2.04728 0.00011 0.00000 -0.00309 -0.00332 2.04396 A19 2.12658 0.00056 0.00000 0.00285 0.00314 2.12973 A20 2.06245 0.00006 0.00000 0.00311 0.00312 2.06558 A21 2.11882 -0.00018 0.00000 -0.00913 -0.00949 2.10933 A22 2.08423 0.00011 0.00000 0.00504 0.00531 2.08954 A23 1.78541 -0.00081 0.00000 -0.00233 -0.00279 1.78262 A24 1.56310 0.00029 0.00000 0.00092 0.00096 1.56406 A25 1.76945 -0.00002 0.00000 0.00947 0.00980 1.77925 A26 2.11525 -0.00009 0.00000 0.00133 0.00147 2.11672 A27 2.07912 0.00071 0.00000 -0.00642 -0.00647 2.07265 A28 1.99271 -0.00039 0.00000 0.00184 0.00178 1.99449 A29 1.75316 -0.00025 0.00000 -0.01582 -0.01658 1.73658 A30 1.47808 0.00039 0.00000 0.01525 0.01545 1.49353 A31 1.83007 -0.00026 0.00000 -0.00473 -0.00471 1.82536 A32 2.11705 0.00005 0.00000 -0.00242 -0.00256 2.11449 A33 2.17836 0.00025 0.00000 0.00655 0.00674 2.18510 A34 1.90799 -0.00024 0.00000 -0.00094 -0.00077 1.90722 A35 2.09331 -0.00019 0.00000 -0.00440 -0.00413 2.08918 A36 2.00593 0.00266 0.00000 -0.00353 -0.00353 2.00240 A37 1.93836 0.00019 0.00000 0.00076 0.00075 1.93911 A38 1.94254 0.00042 0.00000 0.00534 0.00571 1.94826 A39 1.84954 -0.00032 0.00000 -0.00293 -0.00313 1.84641 A40 1.90668 -0.00037 0.00000 -0.00377 -0.00389 1.90279 A41 1.91237 -0.00008 0.00000 -0.00129 -0.00129 1.91108 A42 1.91356 0.00017 0.00000 0.00193 0.00186 1.91542 A43 1.68251 -0.00033 0.00000 -0.00313 -0.00362 1.67889 A44 1.93270 0.00056 0.00000 -0.00099 -0.00099 1.93171 A45 1.93833 -0.00010 0.00000 -0.00041 -0.00041 1.93792 A46 1.85820 -0.00005 0.00000 0.00126 0.00126 1.85947 A47 1.90193 -0.00012 0.00000 -0.00088 -0.00088 1.90106 A48 1.91967 -0.00019 0.00000 0.00143 0.00143 1.92110 A49 1.91274 -0.00009 0.00000 -0.00035 -0.00035 1.91240 D1 0.04386 -0.00011 0.00000 -0.04214 -0.04223 0.00162 D2 2.71273 -0.00014 0.00000 -0.04270 -0.04239 2.67034 D3 -1.75280 0.00005 0.00000 -0.05877 -0.05878 -1.81158 D4 -2.65691 -0.00011 0.00000 -0.04466 -0.04517 -2.70208 D5 0.01197 -0.00014 0.00000 -0.04521 -0.04533 -0.03336 D6 1.82962 0.00005 0.00000 -0.06128 -0.06172 1.76790 D7 1.81811 -0.00011 0.00000 -0.05623 -0.05553 1.76258 D8 -1.79620 -0.00014 0.00000 -0.05679 -0.05569 -1.85189 D9 0.02146 0.00005 0.00000 -0.07286 -0.07208 -0.05062 D10 2.75886 0.00018 0.00000 -0.06732 -0.06841 2.69045 D11 -0.85545 0.00015 0.00000 -0.06788 -0.06858 -0.92402 D12 0.96221 0.00033 0.00000 -0.08395 -0.08496 0.87724 D13 2.99140 0.00019 0.00000 0.07753 0.07741 3.06881 D14 0.88148 0.00008 0.00000 0.07760 0.07772 0.95921 D15 -1.01409 0.00022 0.00000 0.07474 0.07467 -0.93941 D16 -1.28649 0.00012 0.00000 0.07540 0.07542 -1.21107 D17 2.88679 0.00001 0.00000 0.07547 0.07573 2.96252 D18 0.99122 0.00015 0.00000 0.07261 0.07269 1.06390 D19 0.85861 0.00031 0.00000 0.07646 0.07582 0.93443 D20 -1.25131 0.00020 0.00000 0.07653 0.07614 -1.17517 D21 3.13631 0.00034 0.00000 0.07367 0.07309 -3.07379 D22 -1.45544 0.00011 0.00000 0.00015 -0.00018 -1.45562 D23 2.71784 0.00000 0.00000 0.00022 0.00013 2.71797 D24 0.82227 0.00015 0.00000 -0.00264 -0.00292 0.81935 D25 0.79718 0.00024 0.00000 0.05688 0.05690 0.85408 D26 2.79242 0.00012 0.00000 0.12327 0.12203 2.91445 D27 -1.97040 0.00003 0.00000 0.07184 0.07314 -1.89726 D28 -0.60693 0.00002 0.00000 0.01328 0.01375 -0.59318 D29 -0.89865 0.00019 0.00000 0.05633 0.05612 -0.84253 D30 1.22892 0.00006 0.00000 0.05763 0.05753 1.28644 D31 -3.05423 -0.00027 0.00000 0.06051 0.06042 -2.99381 D32 -3.03662 0.00028 0.00000 0.05461 0.05439 -2.98223 D33 -0.90905 0.00016 0.00000 0.05591 0.05579 -0.85325 D34 1.09100 -0.00018 0.00000 0.05879 0.05868 1.14968 D35 1.25336 0.00026 0.00000 0.05456 0.05448 1.30784 D36 -2.90226 0.00014 0.00000 0.05586 0.05589 -2.84637 D37 -0.90221 -0.00020 0.00000 0.05874 0.05878 -0.84343 D38 -0.03167 -0.00001 0.00000 -0.00712 -0.00679 -0.03846 D39 2.90775 -0.00006 0.00000 -0.01198 -0.01197 2.89578 D40 -2.91969 -0.00017 0.00000 -0.00533 -0.00458 -2.92427 D41 0.01973 -0.00022 0.00000 -0.01019 -0.00976 0.00997 D42 -1.86174 0.00020 0.00000 0.00588 0.00589 -1.85585 D43 2.72756 0.00039 0.00000 0.00586 0.00608 2.73364 D44 0.06947 -0.00006 0.00000 0.01308 0.01316 0.08263 D45 1.03114 0.00025 0.00000 0.00452 0.00413 1.03527 D46 -0.66274 0.00044 0.00000 0.00451 0.00432 -0.65841 D47 2.96235 -0.00001 0.00000 0.01173 0.01140 2.97375 D48 -1.00869 -0.00021 0.00000 -0.02023 -0.01963 -1.02832 D49 0.56404 0.00011 0.00000 -0.01224 -0.01188 0.55216 D50 -3.04150 0.00022 0.00000 -0.00378 -0.00263 -3.04413 D51 1.92826 -0.00027 0.00000 -0.02541 -0.02516 1.90310 D52 -2.78219 0.00005 0.00000 -0.01741 -0.01741 -2.79960 D53 -0.10455 0.00016 0.00000 -0.00895 -0.00816 -0.11271 D54 -2.73780 0.00035 0.00000 0.04274 0.04253 -2.69526 D55 1.60542 0.00104 0.00000 0.04197 0.04216 1.64758 D56 -1.08516 0.00056 0.00000 0.04864 0.04865 -1.03651 D57 -1.71497 0.00032 0.00000 0.00430 0.00516 -1.70982 D58 0.28152 -0.00009 0.00000 -0.01743 -0.01751 0.26401 D59 3.00593 0.00005 0.00000 -0.01045 -0.00986 2.99607 D60 -1.20361 -0.00002 0.00000 0.01745 0.01731 -1.18630 D61 0.92486 -0.00007 0.00000 0.01688 0.01686 0.94172 D62 3.00407 0.00017 0.00000 0.02034 0.02031 3.02438 D63 -1.04945 -0.00021 0.00000 -0.00827 -0.00827 -1.05773 D64 1.06618 -0.00005 0.00000 -0.01033 -0.01033 1.05585 D65 -3.13584 -0.00025 0.00000 -0.01021 -0.01021 3.13714 D66 0.01507 0.00008 0.00000 -0.01247 -0.01269 0.00237 D67 2.16180 0.00035 0.00000 -0.01054 -0.01061 2.15119 D68 -2.02550 0.00012 0.00000 -0.01326 -0.01344 -2.03894 Item Value Threshold Converged? Maximum Force 0.002663 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.153536 0.001800 NO RMS Displacement 0.035378 0.001200 NO Predicted change in Energy=-1.619871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535888 2.162135 -1.470687 2 1 0 2.440447 1.819434 -1.005629 3 1 0 1.297080 1.680469 -2.397822 4 6 0 1.037847 3.416428 -1.195307 5 1 0 1.558582 4.059253 -0.510604 6 1 0 0.434640 3.935797 -1.912183 7 6 0 -1.377782 2.289747 -0.468131 8 1 0 -2.273739 2.599152 -0.972695 9 6 0 -0.883006 1.010471 -0.684658 10 1 0 -1.434759 0.353437 -1.326547 11 6 0 -0.624878 3.269427 0.124782 12 1 0 0.045837 3.044902 0.932913 13 6 0 0.390308 0.673029 -0.297432 14 1 0 0.844020 1.120893 0.558480 15 8 0 1.009443 -0.529564 -0.563824 16 8 0 -1.111043 4.585993 0.127268 17 6 0 0.460534 -1.407569 -1.559769 18 1 0 -0.491470 -1.812579 -1.240390 19 1 0 0.328516 -0.901448 -2.509781 20 1 0 1.173461 -2.208419 -1.669808 21 6 0 -1.842614 4.958412 1.317626 22 1 0 -2.712941 4.325585 1.445567 23 1 0 -1.216878 4.878637 2.200115 24 1 0 -2.147455 5.984173 1.182350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073290 0.000000 3 H 1.071732 1.806875 0.000000 4 C 1.377363 2.133929 2.127627 0.000000 5 H 2.126342 2.457545 3.047718 1.073874 0.000000 6 H 2.133902 3.053538 2.462956 1.071221 1.800808 7 C 3.083971 3.884453 3.354074 2.762872 3.428584 8 H 3.866812 4.778347 3.952938 3.418202 4.126998 9 C 2.791992 3.435518 2.852473 3.120748 3.909823 10 H 3.480934 4.155641 3.220495 3.938644 4.833107 11 C 2.905258 3.574427 3.547145 2.128121 2.407288 12 H 2.962570 3.315702 3.810653 2.377275 2.324015 13 C 2.215021 2.453336 2.499762 2.958331 3.588428 14 H 2.383356 2.341576 3.042714 2.895310 3.207414 15 O 2.888735 2.785813 2.886265 3.996302 4.621864 16 O 3.928714 4.642240 4.540617 2.781154 2.794858 17 C 3.729224 3.826314 3.307284 4.872071 5.673853 18 H 4.467837 4.673624 4.091448 5.448243 6.262085 19 H 3.452970 3.758447 2.759882 4.568921 5.488016 20 H 4.390074 4.274341 3.958376 5.646454 6.385592 21 C 5.196934 5.796146 5.865760 4.121845 3.964725 22 H 5.589060 6.232701 6.152117 4.676451 4.705682 23 H 5.332156 5.745567 6.139159 4.330211 3.965168 24 H 5.934104 6.571237 6.572999 4.732095 4.506231 6 7 8 9 10 6 H 0.000000 7 C 2.842470 0.000000 8 H 3.163001 1.073805 0.000000 9 C 3.435191 1.388609 2.130965 0.000000 10 H 4.083004 2.118826 2.423290 1.071516 0.000000 11 C 2.390785 1.370468 2.091045 2.413443 3.356376 12 H 3.006564 2.135386 3.034875 2.760108 3.813306 13 C 3.640747 2.401887 3.356051 1.373004 2.119455 14 H 3.767685 2.712297 3.774940 2.130775 3.055347 15 O 4.699778 3.695473 4.553606 2.442882 2.708424 16 O 2.640313 2.387131 2.551337 3.673634 4.486970 17 C 5.355038 4.270975 4.886176 2.901351 2.597628 18 H 5.861127 4.267436 4.765660 2.903747 2.364073 19 H 4.875174 4.154939 4.624777 2.907627 2.466560 20 H 6.193221 5.309084 5.956668 3.944722 3.672022 21 C 4.082069 3.244498 3.316255 4.529484 5.325766 22 H 4.618840 3.096695 3.003575 4.344709 5.009623 23 H 4.530723 3.721260 4.047188 4.836951 5.741276 24 H 4.520972 4.118891 4.014790 5.460977 6.205457 11 12 13 14 15 11 C 0.000000 12 H 1.073939 0.000000 13 C 2.819601 2.694103 0.000000 14 H 2.638551 2.116390 1.067249 0.000000 15 O 4.192555 3.993190 1.378595 2.002733 0.000000 16 O 1.403464 2.088635 4.212566 4.001891 5.580591 17 C 5.088234 5.119564 2.434608 3.320717 1.436698 18 H 5.263865 5.348557 2.800883 3.691167 2.087248 19 H 5.024548 5.244590 2.716116 3.710773 2.094924 20 H 6.038325 5.970182 3.286258 4.019716 2.017091 21 C 2.399672 2.715837 5.094983 4.745614 6.464670 22 H 2.686996 3.084447 5.099937 4.869183 6.439430 23 H 2.692030 2.561802 5.148584 4.589434 6.468733 24 H 3.287330 3.675876 6.069452 5.743660 7.446066 16 17 18 19 20 16 O 0.000000 17 C 6.421740 0.000000 18 H 6.572373 1.082749 0.000000 19 H 6.256067 1.084487 1.764622 0.000000 20 H 7.390026 1.077838 1.764393 1.768520 0.000000 21 C 1.445975 7.355923 7.363107 7.328083 8.329762 22 H 2.090885 7.209163 7.058778 7.226140 8.216014 23 H 2.096076 7.514441 7.558813 7.614508 8.421187 24 H 2.035253 8.304136 8.330744 8.195977 9.288803 21 22 23 24 21 C 0.000000 22 H 1.083654 0.000000 23 H 1.084757 1.764487 0.000000 24 H 1.078617 1.771997 1.767493 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775688 1.791639 0.142066 2 1 0 -1.247232 2.217527 -0.722929 3 1 0 -1.405331 1.717471 1.006159 4 6 0 0.593434 1.834211 0.286363 5 1 0 1.196079 2.298537 -0.471546 6 1 0 1.042269 1.824664 1.258973 7 6 0 0.638619 -0.910530 0.599113 8 1 0 1.065568 -1.329747 1.490757 9 6 0 -0.733633 -0.987982 0.401223 10 1 0 -1.325250 -1.499501 1.133673 11 6 0 1.433424 -0.074007 -0.140276 12 1 0 1.251498 0.087841 -1.186246 13 6 0 -1.350167 -0.228368 -0.562112 14 1 0 -0.845689 0.033398 -1.465440 15 8 0 -2.711933 -0.151824 -0.762754 16 8 0 2.770551 0.104055 0.247145 17 6 0 -3.609027 -0.630587 0.252188 18 1 0 -3.546524 -1.706955 0.351530 19 1 0 -3.404015 -0.174310 1.214422 20 1 0 -4.597959 -0.356570 -0.077452 21 6 0 3.714750 -0.762978 -0.421873 22 1 0 3.488411 -1.803343 -0.220091 23 1 0 3.699556 -0.601278 -1.494402 24 1 0 4.689402 -0.513974 -0.032687 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8061984 0.6513665 0.5754335 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.5763959363 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102004419 A.U. after 12 cycles Convg = 0.4844D-08 -V/T = 2.0025 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 -0.000044096 -0.000345300 0.000023277 2 1 -0.000085132 0.000093323 0.000371148 3 1 0.000165626 0.000167701 -0.000118133 4 6 0.000306065 0.000004308 -0.000356535 5 1 0.000287055 0.000110190 -0.000082664 6 1 -0.000078446 -0.000136099 0.000036423 7 6 -0.000256454 -0.000553541 -0.000638607 8 1 0.000225514 -0.000561647 0.000217796 9 6 -0.000531506 0.000801332 0.000189520 10 1 -0.000022212 0.000000520 0.000149962 11 6 -0.001445861 -0.000491185 -0.000109677 12 1 0.000070023 0.000411701 -0.000026206 13 6 0.000523461 0.001058919 0.000064313 14 1 0.000215522 -0.000035427 0.000043546 15 8 -0.000410312 -0.001008403 -0.000642889 16 8 0.000315421 -0.000399901 0.000707647 17 6 -0.000025106 -0.000176512 -0.000665260 18 1 0.000017381 -0.000070616 0.000060342 19 1 0.000613827 0.000092374 0.000879778 20 1 0.000015200 0.000059394 -0.000185574 21 6 -0.000047509 0.000271834 0.000049013 22 1 0.000168738 0.000716037 0.000119858 23 1 0.000011507 0.000037280 -0.000032766 24 1 0.000011292 -0.000046281 -0.000054313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001445861 RMS 0.000399996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003030243 RMS 0.000397023 Search for a saddle point. Step number 33 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07067 0.00101 0.00192 0.00265 0.00557 Eigenvalues --- 0.01212 0.01402 0.01805 0.01891 0.02052 Eigenvalues --- 0.02249 0.02385 0.02582 0.03013 0.03631 Eigenvalues --- 0.03893 0.04183 0.04582 0.04799 0.05450 Eigenvalues --- 0.05924 0.06073 0.06256 0.07109 0.07198 Eigenvalues --- 0.07642 0.08769 0.09643 0.10570 0.10846 Eigenvalues --- 0.10874 0.11412 0.12468 0.12868 0.14279 Eigenvalues --- 0.15062 0.15114 0.16160 0.17118 0.19065 Eigenvalues --- 0.19951 0.22207 0.24426 0.31701 0.33923 Eigenvalues --- 0.35737 0.36937 0.38459 0.38986 0.39520 Eigenvalues --- 0.39857 0.40003 0.40094 0.40253 0.40315 Eigenvalues --- 0.40511 0.40557 0.40675 0.40800 0.41155 Eigenvalues --- 0.42380 0.43766 0.48695 0.51387 0.52351 Eigenvalues --- 1.11037 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.65483 -0.54490 0.16243 -0.14576 0.14391 D2 R3 D59 D4 D10 1 -0.12429 0.12284 -0.11786 0.11143 0.10957 RFO step: Lambda0=4.513719055D-07 Lambda=-1.58052777D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02145781 RMS(Int)= 0.00037188 Iteration 2 RMS(Cart)= 0.00046857 RMS(Int)= 0.00007308 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00007308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02822 0.00006 0.00000 0.00009 0.00009 2.02832 R2 2.02528 -0.00001 0.00000 0.00000 0.00000 2.02528 R3 2.60284 -0.00013 0.00000 -0.00052 -0.00052 2.60232 R4 4.18578 -0.00020 0.00000 -0.01072 -0.01081 4.17498 R5 6.52517 -0.00017 0.00000 -0.00761 -0.00763 6.51754 R6 2.02933 0.00015 0.00000 0.00031 0.00031 2.02964 R7 2.02431 -0.00005 0.00000 -0.00027 -0.00027 2.02405 R8 4.02157 0.00068 0.00000 0.00895 0.00900 4.03056 R9 2.02920 -0.00045 0.00000 0.00000 0.00000 2.02920 R10 2.62409 -0.00034 0.00000 -0.00086 -0.00086 2.62323 R11 2.58981 0.00067 0.00000 -0.00021 -0.00020 2.58961 R12 2.02487 -0.00008 0.00000 -0.00024 -0.00024 2.02463 R13 2.59460 0.00059 0.00000 0.00251 0.00249 2.59709 R14 2.02945 -0.00006 0.00000 -0.00010 -0.00010 2.02935 R15 2.65216 0.00039 0.00000 -0.00338 -0.00338 2.64878 R16 2.01681 0.00011 0.00000 0.00027 0.00027 2.01708 R17 2.60517 0.00106 0.00000 0.00530 0.00526 2.61043 R18 2.71497 0.00000 0.00000 -0.00056 -0.00050 2.71446 R19 2.73250 0.00025 0.00000 -0.00114 -0.00114 2.73136 R20 2.04610 0.00003 0.00000 0.00098 0.00098 2.04708 R21 2.04938 -0.00062 0.00000 -0.00281 -0.00271 2.04668 R22 2.03682 -0.00002 0.00000 -0.00006 -0.00006 2.03675 R23 2.04781 -0.00054 0.00000 -0.00038 -0.00038 2.04743 R24 2.04989 -0.00002 0.00000 0.00003 0.00003 2.04992 R25 2.03829 -0.00004 0.00000 -0.00015 -0.00015 2.03814 A1 2.00329 0.00008 0.00000 0.00278 0.00274 2.00602 A2 2.10468 0.00002 0.00000 -0.00167 -0.00169 2.10300 A3 1.56251 -0.00006 0.00000 -0.00200 -0.00190 1.56061 A4 1.71307 -0.00014 0.00000 0.01769 0.01758 1.73064 A5 2.09631 -0.00012 0.00000 -0.00172 -0.00165 2.09466 A6 1.61164 0.00018 0.00000 0.00471 0.00455 1.61620 A7 0.74220 0.00013 0.00000 0.00506 0.00538 0.74758 A8 1.89578 -0.00004 0.00000 -0.00067 -0.00064 1.89514 A9 2.40638 0.00012 0.00000 -0.01960 -0.01956 2.38681 A10 0.90472 0.00011 0.00000 -0.00742 -0.00752 0.89720 A11 2.09123 -0.00017 0.00000 0.00110 0.00109 2.09232 A12 2.10753 0.00005 0.00000 -0.00039 -0.00037 2.10716 A13 1.92158 0.00018 0.00000 0.00250 0.00243 1.92401 A14 1.99272 0.00007 0.00000 0.00107 0.00106 1.99379 A15 1.59551 0.00008 0.00000 0.00010 0.00014 1.59565 A16 1.57945 -0.00015 0.00000 -0.00672 -0.00672 1.57273 A17 2.08229 -0.00038 0.00000 0.00083 0.00084 2.08313 A18 2.04396 0.00060 0.00000 0.00144 0.00143 2.04538 A19 2.12973 -0.00025 0.00000 -0.00182 -0.00183 2.12790 A20 2.06558 -0.00019 0.00000 -0.00138 -0.00138 2.06420 A21 2.10933 0.00035 0.00000 0.00430 0.00426 2.11360 A22 2.08954 -0.00017 0.00000 -0.00321 -0.00318 2.08636 A23 1.78262 0.00007 0.00000 0.00751 0.00744 1.79007 A24 1.56406 -0.00023 0.00000 -0.00778 -0.00775 1.55630 A25 1.77925 -0.00085 0.00000 -0.00675 -0.00674 1.77252 A26 2.11672 -0.00005 0.00000 0.00110 0.00113 2.11785 A27 2.07265 0.00098 0.00000 0.00220 0.00221 2.07485 A28 1.99449 -0.00052 0.00000 -0.00043 -0.00048 1.99401 A29 1.73658 0.00021 0.00000 0.00963 0.00960 1.74618 A30 1.49353 -0.00008 0.00000 -0.00356 -0.00351 1.49002 A31 1.82536 -0.00012 0.00000 -0.00136 -0.00141 1.82395 A32 2.11449 -0.00007 0.00000 0.00281 0.00279 2.11728 A33 2.18510 -0.00014 0.00000 -0.00672 -0.00673 2.17837 A34 1.90722 0.00021 0.00000 0.00191 0.00195 1.90917 A35 2.08918 0.00033 0.00000 -0.00058 -0.00077 2.08841 A36 2.00240 0.00303 0.00000 0.00298 0.00298 2.00537 A37 1.93911 0.00009 0.00000 -0.00164 -0.00153 1.93758 A38 1.94826 -0.00040 0.00000 -0.00495 -0.00517 1.94309 A39 1.84641 0.00020 0.00000 0.00215 0.00214 1.84855 A40 1.90279 0.00019 0.00000 0.00230 0.00236 1.90515 A41 1.91108 0.00001 0.00000 0.00259 0.00259 1.91367 A42 1.91542 -0.00009 0.00000 -0.00036 -0.00032 1.91511 A43 1.67889 0.00047 0.00000 0.00282 0.00248 1.68137 A44 1.93171 0.00069 0.00000 0.00032 0.00032 1.93203 A45 1.93792 -0.00006 0.00000 0.00061 0.00061 1.93853 A46 1.85947 -0.00028 0.00000 -0.00073 -0.00073 1.85874 A47 1.90106 -0.00002 0.00000 0.00085 0.00085 1.90191 A48 1.92110 -0.00031 0.00000 -0.00104 -0.00104 1.92006 A49 1.91240 -0.00003 0.00000 -0.00007 -0.00007 1.91233 D1 0.00162 0.00012 0.00000 0.00274 0.00271 0.00433 D2 2.67034 0.00002 0.00000 0.00736 0.00734 2.67768 D3 -1.81158 -0.00001 0.00000 0.00035 0.00030 -1.81128 D4 -2.70208 0.00016 0.00000 0.00364 0.00361 -2.69846 D5 -0.03336 0.00006 0.00000 0.00826 0.00825 -0.02512 D6 1.76790 0.00002 0.00000 0.00125 0.00121 1.76911 D7 1.76258 0.00003 0.00000 -0.00097 -0.00085 1.76173 D8 -1.85189 -0.00007 0.00000 0.00365 0.00378 -1.84811 D9 -0.05062 -0.00011 0.00000 -0.00336 -0.00326 -0.05388 D10 2.69045 0.00010 0.00000 -0.00521 -0.00532 2.68513 D11 -0.92402 0.00000 0.00000 -0.00059 -0.00068 -0.92471 D12 0.87724 -0.00003 0.00000 -0.00760 -0.00772 0.86952 D13 3.06881 -0.00020 0.00000 -0.00824 -0.00825 3.06056 D14 0.95921 -0.00012 0.00000 -0.01066 -0.01064 0.94857 D15 -0.93941 -0.00032 0.00000 -0.01174 -0.01178 -0.95120 D16 -1.21107 -0.00013 0.00000 -0.00549 -0.00555 -1.21661 D17 2.96252 -0.00004 0.00000 -0.00791 -0.00794 2.95458 D18 1.06390 -0.00024 0.00000 -0.00899 -0.00908 1.05482 D19 0.93443 -0.00019 0.00000 -0.00553 -0.00556 0.92886 D20 -1.17517 -0.00011 0.00000 -0.00794 -0.00796 -1.18313 D21 -3.07379 -0.00031 0.00000 -0.00902 -0.00910 -3.08289 D22 -1.45562 -0.00035 0.00000 0.01720 0.01719 -1.43842 D23 2.71797 -0.00027 0.00000 0.01479 0.01480 2.73277 D24 0.81935 -0.00046 0.00000 0.01371 0.01366 0.83301 D25 0.85408 -0.00007 0.00000 -0.05606 -0.05624 0.79784 D26 2.91445 0.00016 0.00000 -0.07440 -0.07428 2.84016 D27 -1.89726 -0.00007 0.00000 -0.04789 -0.04792 -1.94518 D28 -0.59318 -0.00013 0.00000 -0.03736 -0.03742 -0.63060 D29 -0.84253 0.00017 0.00000 0.00913 0.00910 -0.83343 D30 1.28644 0.00008 0.00000 0.00927 0.00924 1.29568 D31 -2.99381 -0.00059 0.00000 0.00643 0.00645 -2.98736 D32 -2.98223 0.00027 0.00000 0.00722 0.00720 -2.97503 D33 -0.85325 0.00018 0.00000 0.00736 0.00734 -0.84591 D34 1.14968 -0.00049 0.00000 0.00453 0.00454 1.15422 D35 1.30784 0.00021 0.00000 0.00635 0.00633 1.31418 D36 -2.84637 0.00011 0.00000 0.00649 0.00647 -2.83990 D37 -0.84343 -0.00055 0.00000 0.00366 0.00368 -0.83976 D38 -0.03846 -0.00009 0.00000 0.00447 0.00452 -0.03394 D39 2.89578 -0.00021 0.00000 0.00249 0.00253 2.89831 D40 -2.92427 -0.00001 0.00000 0.00218 0.00227 -2.92200 D41 0.00997 -0.00013 0.00000 0.00020 0.00028 0.01025 D42 -1.85585 -0.00010 0.00000 -0.01516 -0.01513 -1.87099 D43 2.73364 0.00014 0.00000 -0.01090 -0.01087 2.72278 D44 0.08263 -0.00066 0.00000 -0.01741 -0.01739 0.06523 D45 1.03527 -0.00031 0.00000 -0.01299 -0.01300 1.02227 D46 -0.65841 -0.00007 0.00000 -0.00873 -0.00873 -0.66715 D47 2.97375 -0.00088 0.00000 -0.01524 -0.01526 2.95849 D48 -1.02832 0.00015 0.00000 0.00523 0.00522 -1.02310 D49 0.55216 0.00017 0.00000 0.00735 0.00740 0.55957 D50 -3.04413 0.00021 0.00000 0.00226 0.00239 -3.04173 D51 1.90310 0.00003 0.00000 0.00346 0.00343 1.90653 D52 -2.79960 0.00005 0.00000 0.00558 0.00562 -2.79398 D53 -0.11271 0.00008 0.00000 0.00049 0.00061 -0.11210 D54 -2.69526 0.00077 0.00000 0.03577 0.03573 -2.65953 D55 1.64758 0.00082 0.00000 0.03015 0.03019 1.67777 D56 -1.03651 -0.00002 0.00000 0.02373 0.02374 -1.01277 D57 -1.70982 0.00016 0.00000 -0.00417 -0.00398 -1.71380 D58 0.26401 0.00026 0.00000 0.00376 0.00384 0.26786 D59 2.99607 0.00024 0.00000 -0.00031 -0.00016 2.99591 D60 -1.18630 -0.00004 0.00000 -0.04175 -0.04175 -1.22805 D61 0.94172 -0.00001 0.00000 -0.04343 -0.04341 0.89831 D62 3.02438 -0.00022 0.00000 -0.04525 -0.04531 2.97908 D63 -1.05773 -0.00034 0.00000 -0.03321 -0.03321 -1.09093 D64 1.05585 0.00007 0.00000 -0.03151 -0.03151 1.02434 D65 3.13714 -0.00018 0.00000 -0.03169 -0.03169 3.10544 D66 0.00237 0.00001 0.00000 0.03323 0.03310 0.03547 D67 2.15119 -0.00001 0.00000 0.02944 0.02935 2.18054 D68 -2.03894 0.00006 0.00000 0.03380 0.03377 -2.00517 Item Value Threshold Converged? Maximum Force 0.003030 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.102719 0.001800 NO RMS Displacement 0.021546 0.001200 NO Predicted change in Energy=-8.159485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.540144 2.160900 -1.457788 2 1 0 2.441450 1.821002 -0.984318 3 1 0 1.311430 1.683345 -2.389580 4 6 0 1.035678 3.412472 -1.183095 5 1 0 1.548449 4.056499 -0.493275 6 1 0 0.432286 3.929176 -1.901527 7 6 0 -1.390126 2.273703 -0.463862 8 1 0 -2.292190 2.572840 -0.963720 9 6 0 -0.883436 0.999367 -0.679033 10 1 0 -1.430829 0.337011 -1.318971 11 6 0 -0.643028 3.260784 0.123857 12 1 0 0.027469 3.046005 0.934745 13 6 0 0.395039 0.669951 -0.297261 14 1 0 0.850136 1.114983 0.559570 15 8 0 1.014997 -0.533350 -0.572806 16 8 0 -1.128511 4.575635 0.111187 17 6 0 0.462338 -1.405315 -1.571597 18 1 0 -0.468201 -1.844058 -1.232374 19 1 0 0.288623 -0.878623 -2.501881 20 1 0 1.194479 -2.181430 -1.724164 21 6 0 -1.833995 4.975400 1.307675 22 1 0 -2.720407 4.368913 1.450232 23 1 0 -1.199875 4.884364 2.183078 24 1 0 -2.111879 6.008221 1.168740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073340 0.000000 3 H 1.071730 1.808495 0.000000 4 C 1.377090 2.132718 2.126388 0.000000 5 H 2.126887 2.456831 3.046967 1.074037 0.000000 6 H 2.133320 3.053263 2.460660 1.071079 1.801446 7 C 3.096304 3.893172 3.369766 2.774638 3.437216 8 H 3.885946 4.793019 3.976224 3.439158 4.144040 9 C 2.798099 3.438481 2.865526 3.124124 3.910834 10 H 3.488914 4.160381 3.237099 3.944690 4.836576 11 C 2.911629 3.579809 3.553250 2.132881 2.411760 12 H 2.965773 3.318243 3.815303 2.374032 2.318128 13 C 2.209302 2.446378 2.498908 2.952379 3.582943 14 H 2.374823 2.326872 3.038637 2.889595 3.201349 15 O 2.884086 2.783358 2.881367 3.992793 4.621429 16 O 3.926111 4.640340 4.535691 2.777017 2.793026 17 C 3.727266 3.830262 3.306037 4.867313 5.672198 18 H 4.485973 4.686178 4.116891 5.467650 6.279309 19 H 3.448932 3.771689 2.760875 4.550911 5.475133 20 H 4.364203 4.256967 3.923384 5.622252 6.368056 21 C 5.191725 5.786440 5.865238 4.108734 3.940651 22 H 5.611077 6.250092 6.181597 4.685868 4.700846 23 H 5.308565 5.716278 6.120652 4.300614 3.924476 24 H 5.919274 6.549907 6.563935 4.709156 4.468727 6 7 8 9 10 6 H 0.000000 7 C 2.851081 0.000000 8 H 3.184635 1.073806 0.000000 9 C 3.436480 1.388152 2.131068 0.000000 10 H 4.088303 2.117462 2.422205 1.071390 0.000000 11 C 2.388562 1.370365 2.091847 2.411729 3.354227 12 H 2.998051 2.135914 3.034612 2.760933 3.813728 13 C 3.632851 2.405533 3.359516 1.374323 2.118616 14 H 3.761819 2.721915 3.784174 2.133724 3.055644 15 O 4.692461 3.698112 4.553977 2.442243 2.701176 16 O 2.627740 2.387051 2.553578 3.670722 4.483601 17 C 5.344769 4.265428 4.876747 2.896598 2.585266 18 H 5.881231 4.289116 4.786241 2.926376 2.385627 19 H 4.847267 4.112041 4.575930 2.867637 2.415276 20 H 6.160512 5.302524 5.944596 3.940495 3.660460 21 C 4.065660 3.261063 3.337884 4.545262 5.345696 22 H 4.622459 3.134215 3.039146 4.388857 5.058431 23 H 4.501148 3.722639 4.054458 4.835806 5.744224 24 H 4.496860 4.139196 4.047436 5.478317 6.230182 11 12 13 14 15 11 C 0.000000 12 H 1.073888 0.000000 13 C 2.822647 2.701588 0.000000 14 H 2.650254 2.132225 1.067392 0.000000 15 O 4.198790 4.007456 1.381379 2.006603 0.000000 16 O 1.401673 2.086697 4.212172 4.011509 5.582490 17 C 5.086146 5.126901 2.436225 3.323277 1.436433 18 H 5.284822 5.371668 2.817777 3.702027 2.086352 19 H 4.989706 5.223150 2.696248 3.696247 2.090014 20 H 6.034013 5.979781 3.287177 4.024966 2.018417 21 C 2.399945 2.706786 5.106985 4.760991 6.480686 22 H 2.702355 3.092998 5.142183 4.912241 6.486763 23 H 2.680762 2.538558 5.143647 4.587653 6.469326 24 H 3.285988 3.661460 6.077082 5.752252 7.456708 16 17 18 19 20 16 O 0.000000 17 C 6.413605 0.000000 18 H 6.591936 1.083269 0.000000 19 H 6.211708 1.083055 1.765360 0.000000 20 H 7.377176 1.077804 1.766404 1.767123 0.000000 21 C 1.445373 7.367285 7.404205 7.299850 8.341698 22 H 2.090432 7.252794 7.132308 7.225655 8.264993 23 H 2.095981 7.511365 7.581051 7.574727 8.421694 24 H 2.034142 8.312435 8.374087 8.164833 9.293616 21 22 23 24 21 C 0.000000 22 H 1.083455 0.000000 23 H 1.084770 1.764872 0.000000 24 H 1.078537 1.771123 1.767396 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772694 1.790385 0.147609 2 1 0 -1.238968 2.221360 -0.717785 3 1 0 -1.402819 1.717986 1.011499 4 6 0 0.596097 1.825694 0.294378 5 1 0 1.203265 2.290952 -0.459570 6 1 0 1.042947 1.804626 1.267564 7 6 0 0.633103 -0.933315 0.586120 8 1 0 1.055364 -1.373555 1.469830 9 6 0 -0.738547 -0.997618 0.382630 10 1 0 -1.334963 -1.517039 1.105379 11 6 0 1.433907 -0.087887 -0.136279 12 1 0 1.260634 0.088776 -1.181268 13 6 0 -1.352504 -0.217787 -0.567992 14 1 0 -0.851592 0.053954 -1.470528 15 8 0 -2.718167 -0.136044 -0.759012 16 8 0 2.764892 0.091541 0.264936 17 6 0 -3.608433 -0.626080 0.256188 18 1 0 -3.576642 -1.707455 0.311759 19 1 0 -3.364282 -0.212970 1.227135 20 1 0 -4.595304 -0.307180 -0.037156 21 6 0 3.726190 -0.736024 -0.427989 22 1 0 3.533858 -1.785579 -0.240057 23 1 0 3.695012 -0.557783 -1.497561 24 1 0 4.696980 -0.464280 -0.044631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8164025 0.6503382 0.5748316 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.4736689073 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102063203 A.U. after 12 cycles Convg = 0.3212D-08 -V/T = 2.0025 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 -0.000448600 0.000032607 0.000170486 2 1 -0.000009248 -0.000001027 -0.000051729 3 1 0.000187653 -0.000184039 0.000046856 4 6 -0.000200126 0.000080171 -0.000566339 5 1 0.000071494 -0.000040012 -0.000102199 6 1 0.000114844 0.000046737 -0.000109034 7 6 0.000601100 0.000007932 -0.000753796 8 1 0.000501404 -0.000452161 -0.000103552 9 6 0.000396604 0.000180278 0.000331445 10 1 -0.000227413 -0.000110794 0.000312937 11 6 -0.000488168 -0.000753458 0.000133595 12 1 0.000036006 0.000066529 0.000036369 13 6 -0.000469170 -0.000584436 -0.000530033 14 1 -0.000013355 -0.000324540 0.000070593 15 8 -0.000140255 0.000533920 0.000531214 16 8 -0.000185924 0.000375777 0.000949748 17 6 -0.000104629 0.000285137 0.000028333 18 1 0.000288194 0.000052804 -0.000335323 19 1 0.000274897 -0.000140563 -0.000365563 20 1 -0.000074284 -0.000115183 0.000108866 21 6 -0.000272555 0.000535768 -0.000047665 22 1 0.000193447 0.000457441 0.000246995 23 1 0.000013388 0.000034935 -0.000018740 24 1 -0.000045306 0.000016176 0.000016537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949748 RMS 0.000317326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002780420 RMS 0.000359440 Search for a saddle point. Step number 34 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07065 0.00087 0.00195 0.00233 0.00562 Eigenvalues --- 0.01206 0.01390 0.01813 0.01897 0.02053 Eigenvalues --- 0.02251 0.02388 0.02584 0.03022 0.03632 Eigenvalues --- 0.03892 0.04196 0.04584 0.04866 0.05457 Eigenvalues --- 0.05928 0.06084 0.06260 0.07111 0.07202 Eigenvalues --- 0.07642 0.08773 0.09644 0.10570 0.10855 Eigenvalues --- 0.10876 0.11428 0.12469 0.12890 0.14279 Eigenvalues --- 0.15063 0.15114 0.16160 0.17132 0.19056 Eigenvalues --- 0.19953 0.22205 0.24418 0.31699 0.33898 Eigenvalues --- 0.35698 0.36878 0.38463 0.38986 0.39520 Eigenvalues --- 0.39857 0.40003 0.40094 0.40253 0.40315 Eigenvalues --- 0.40512 0.40557 0.40674 0.40799 0.41153 Eigenvalues --- 0.42380 0.43770 0.48708 0.51417 0.52353 Eigenvalues --- 1.11009 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.65560 -0.54329 0.16202 -0.14489 0.14334 D2 R3 D59 D4 D10 1 -0.12406 0.12281 -0.11632 0.11207 0.11122 RFO step: Lambda0=1.174515257D-06 Lambda=-5.83762107D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01367103 RMS(Int)= 0.00013862 Iteration 2 RMS(Cart)= 0.00019920 RMS(Int)= 0.00005601 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02832 -0.00003 0.00000 0.00017 0.00017 2.02849 R2 2.02528 0.00000 0.00000 -0.00007 -0.00007 2.02520 R3 2.60232 0.00006 0.00000 0.00121 0.00117 2.60349 R4 4.17498 0.00021 0.00000 -0.00215 -0.00228 4.17270 R5 6.51754 -0.00016 0.00000 -0.00435 -0.00439 6.51315 R6 2.02964 -0.00006 0.00000 -0.00026 -0.00026 2.02938 R7 2.02405 0.00003 0.00000 0.00020 0.00020 2.02425 R8 4.03056 0.00028 0.00000 -0.00255 -0.00251 4.02805 R9 2.02920 -0.00050 0.00000 -0.00036 -0.00036 2.02884 R10 2.62323 0.00010 0.00000 -0.00059 -0.00054 2.62269 R11 2.58961 0.00039 0.00000 0.00032 0.00036 2.58998 R12 2.02463 0.00000 0.00000 0.00032 0.00032 2.02495 R13 2.59709 -0.00052 0.00000 -0.00097 -0.00097 2.59612 R14 2.02935 0.00004 0.00000 0.00012 0.00012 2.02947 R15 2.64878 0.00142 0.00000 0.00189 0.00189 2.65066 R16 2.01708 -0.00008 0.00000 0.00002 0.00002 2.01710 R17 2.61043 -0.00046 0.00000 -0.00417 -0.00413 2.60629 R18 2.71446 0.00027 0.00000 -0.00038 -0.00030 2.71416 R19 2.73136 0.00051 0.00000 0.00001 0.00001 2.73137 R20 2.04708 -0.00037 0.00000 -0.00047 -0.00047 2.04661 R21 2.04668 0.00005 0.00000 0.00128 0.00136 2.04804 R22 2.03675 0.00002 0.00000 0.00000 0.00000 2.03676 R23 2.04743 -0.00038 0.00000 0.00028 0.00028 2.04771 R24 2.04992 -0.00001 0.00000 0.00003 0.00003 2.04995 R25 2.03814 0.00003 0.00000 0.00005 0.00005 2.03819 A1 2.00602 -0.00011 0.00000 -0.00403 -0.00399 2.00204 A2 2.10300 -0.00013 0.00000 -0.00159 -0.00158 2.10142 A3 1.56061 -0.00003 0.00000 0.00375 0.00378 1.56439 A4 1.73064 -0.00013 0.00000 0.01888 0.01885 1.74949 A5 2.09466 0.00021 0.00000 0.00400 0.00396 2.09862 A6 1.61620 -0.00005 0.00000 -0.00556 -0.00569 1.61050 A7 0.74758 -0.00021 0.00000 -0.01009 -0.00993 0.73765 A8 1.89514 0.00011 0.00000 0.00464 0.00471 1.89985 A9 2.38681 0.00034 0.00000 -0.01457 -0.01457 2.37225 A10 0.89720 0.00019 0.00000 -0.00184 -0.00179 0.89541 A11 2.09232 -0.00010 0.00000 -0.00044 -0.00044 2.09188 A12 2.10716 0.00001 0.00000 -0.00023 -0.00021 2.10696 A13 1.92401 0.00015 0.00000 -0.00361 -0.00384 1.92017 A14 1.99379 0.00003 0.00000 -0.00024 -0.00024 1.99354 A15 1.59565 -0.00017 0.00000 -0.00468 -0.00458 1.59107 A16 1.57273 0.00015 0.00000 0.01064 0.01073 1.58346 A17 2.08313 -0.00061 0.00000 -0.00013 -0.00013 2.08300 A18 2.04538 0.00019 0.00000 -0.00102 -0.00104 2.04434 A19 2.12790 0.00044 0.00000 0.00171 0.00172 2.12962 A20 2.06420 -0.00012 0.00000 0.00036 0.00036 2.06456 A21 2.11360 0.00008 0.00000 -0.00106 -0.00110 2.11250 A22 2.08636 0.00004 0.00000 0.00140 0.00143 2.08779 A23 1.79007 -0.00066 0.00000 -0.00680 -0.00686 1.78321 A24 1.55630 0.00023 0.00000 0.00442 0.00444 1.56074 A25 1.77252 -0.00024 0.00000 0.00456 0.00458 1.77710 A26 2.11785 -0.00016 0.00000 0.00041 0.00043 2.11828 A27 2.07485 0.00086 0.00000 -0.00154 -0.00153 2.07333 A28 1.99401 -0.00043 0.00000 0.00048 0.00045 1.99446 A29 1.74618 -0.00026 0.00000 -0.00129 -0.00135 1.74483 A30 1.49002 0.00026 0.00000 0.00326 0.00330 1.49332 A31 1.82395 -0.00010 0.00000 -0.00280 -0.00284 1.82111 A32 2.11728 -0.00018 0.00000 -0.00255 -0.00258 2.11470 A33 2.17837 0.00039 0.00000 0.00320 0.00324 2.18161 A34 1.90917 -0.00018 0.00000 -0.00040 -0.00038 1.90879 A35 2.08841 0.00017 0.00000 -0.00047 -0.00047 2.08794 A36 2.00537 0.00278 0.00000 0.00056 0.00056 2.00593 A37 1.93758 0.00009 0.00000 -0.00073 -0.00071 1.93688 A38 1.94309 0.00024 0.00000 0.00343 0.00341 1.94650 A39 1.84855 -0.00001 0.00000 0.00011 0.00010 1.84865 A40 1.90515 -0.00027 0.00000 -0.00352 -0.00352 1.90163 A41 1.91367 -0.00012 0.00000 -0.00091 -0.00091 1.91276 A42 1.91511 0.00008 0.00000 0.00174 0.00175 1.91686 A43 1.68137 -0.00018 0.00000 -0.00456 -0.00469 1.67668 A44 1.93203 0.00063 0.00000 0.00041 0.00040 1.93243 A45 1.93853 -0.00013 0.00000 -0.00019 -0.00019 1.93833 A46 1.85874 -0.00008 0.00000 0.00048 0.00048 1.85922 A47 1.90191 -0.00014 0.00000 -0.00047 -0.00047 1.90144 A48 1.92006 -0.00023 0.00000 -0.00001 -0.00001 1.92004 A49 1.91233 -0.00007 0.00000 -0.00018 -0.00018 1.91215 D1 0.00433 0.00001 0.00000 0.00735 0.00735 0.01168 D2 2.67768 -0.00012 0.00000 0.00506 0.00511 2.68279 D3 -1.81128 0.00018 0.00000 0.01597 0.01598 -1.79530 D4 -2.69846 0.00010 0.00000 0.01255 0.01250 -2.68596 D5 -0.02512 -0.00003 0.00000 0.01026 0.01026 -0.01486 D6 1.76911 0.00027 0.00000 0.02117 0.02114 1.79025 D7 1.76173 -0.00001 0.00000 0.01437 0.01446 1.77619 D8 -1.84811 -0.00014 0.00000 0.01209 0.01222 -1.83589 D9 -0.05388 0.00016 0.00000 0.02300 0.02310 -0.03079 D10 2.68513 0.00025 0.00000 0.02217 0.02204 2.70717 D11 -0.92471 0.00012 0.00000 0.01989 0.01980 -0.90491 D12 0.86952 0.00042 0.00000 0.03080 0.03067 0.90019 D13 3.06056 -0.00018 0.00000 -0.01622 -0.01623 3.04433 D14 0.94857 -0.00004 0.00000 -0.01412 -0.01411 0.93446 D15 -0.95120 0.00009 0.00000 -0.01450 -0.01451 -0.96571 D16 -1.21661 -0.00029 0.00000 -0.02014 -0.02011 -1.23673 D17 2.95458 -0.00014 0.00000 -0.01804 -0.01800 2.93658 D18 1.05482 -0.00002 0.00000 -0.01842 -0.01840 1.03642 D19 0.92886 -0.00005 0.00000 -0.01690 -0.01698 0.91189 D20 -1.18313 0.00009 0.00000 -0.01481 -0.01486 -1.19799 D21 -3.08289 0.00022 0.00000 -0.01519 -0.01527 -3.09816 D22 -1.43842 -0.00035 0.00000 0.00545 0.00540 -1.43302 D23 2.73277 -0.00021 0.00000 0.00754 0.00752 2.74029 D24 0.83301 -0.00009 0.00000 0.00716 0.00712 0.84012 D25 0.79784 0.00024 0.00000 -0.02816 -0.02810 0.76973 D26 2.84016 0.00030 0.00000 -0.05185 -0.05202 2.78815 D27 -1.94518 0.00006 0.00000 -0.03906 -0.03889 -1.98407 D28 -0.63060 0.00012 0.00000 -0.01690 -0.01683 -0.64743 D29 -0.83343 0.00014 0.00000 -0.02212 -0.02211 -0.85554 D30 1.29568 -0.00004 0.00000 -0.02140 -0.02140 1.27428 D31 -2.98736 -0.00045 0.00000 -0.01959 -0.01958 -3.00694 D32 -2.97503 0.00029 0.00000 -0.01855 -0.01857 -2.99360 D33 -0.84591 0.00010 0.00000 -0.01783 -0.01786 -0.86377 D34 1.15422 -0.00031 0.00000 -0.01603 -0.01603 1.13819 D35 1.31418 0.00025 0.00000 -0.01855 -0.01854 1.29563 D36 -2.83990 0.00007 0.00000 -0.01783 -0.01783 -2.85772 D37 -0.83976 -0.00034 0.00000 -0.01602 -0.01601 -0.85576 D38 -0.03394 -0.00010 0.00000 0.00105 0.00110 -0.03284 D39 2.89831 -0.00006 0.00000 0.00506 0.00508 2.90339 D40 -2.92200 -0.00022 0.00000 -0.00141 -0.00133 -2.92332 D41 0.01025 -0.00017 0.00000 0.00260 0.00265 0.01291 D42 -1.87099 0.00013 0.00000 0.00423 0.00424 -1.86675 D43 2.72278 0.00032 0.00000 0.00312 0.00315 2.72592 D44 0.06523 -0.00022 0.00000 0.00454 0.00455 0.06978 D45 1.02227 0.00013 0.00000 0.00675 0.00673 1.02900 D46 -0.66715 0.00032 0.00000 0.00564 0.00563 -0.66152 D47 2.95849 -0.00022 0.00000 0.00706 0.00704 2.96553 D48 -1.02310 0.00001 0.00000 -0.00011 -0.00007 -1.02317 D49 0.55957 0.00013 0.00000 0.00250 0.00253 0.56210 D50 -3.04173 0.00016 0.00000 0.00302 0.00315 -3.03859 D51 1.90653 0.00004 0.00000 0.00382 0.00383 1.91036 D52 -2.79398 0.00016 0.00000 0.00643 0.00644 -2.78755 D53 -0.11210 0.00019 0.00000 0.00695 0.00705 -0.10505 D54 -2.65953 0.00027 0.00000 0.01091 0.01088 -2.64865 D55 1.67777 0.00086 0.00000 0.01683 0.01686 1.69463 D56 -1.01277 0.00031 0.00000 0.01812 0.01813 -0.99465 D57 -1.71380 0.00035 0.00000 0.00045 0.00056 -1.71323 D58 0.26786 0.00014 0.00000 -0.00186 -0.00185 0.26600 D59 2.99591 0.00015 0.00000 -0.00202 -0.00194 2.99397 D60 -1.22805 0.00006 0.00000 -0.01783 -0.01784 -1.24588 D61 0.89831 -0.00007 0.00000 -0.02045 -0.02047 0.87784 D62 2.97908 0.00016 0.00000 -0.01641 -0.01643 2.96265 D63 -1.09093 -0.00004 0.00000 -0.00051 -0.00051 -1.09145 D64 1.02434 0.00013 0.00000 -0.00097 -0.00097 1.02337 D65 3.10544 -0.00008 0.00000 -0.00101 -0.00101 3.10443 D66 0.03547 0.00015 0.00000 0.01714 0.01712 0.05259 D67 2.18054 0.00023 0.00000 0.01608 0.01606 2.19660 D68 -2.00517 -0.00003 0.00000 0.01386 0.01384 -1.99132 Item Value Threshold Converged? Maximum Force 0.002780 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.055560 0.001800 NO RMS Displacement 0.013730 0.001200 NO Predicted change in Energy=-2.922219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541282 2.157335 -1.445051 2 1 0 2.438458 1.830084 -0.954917 3 1 0 1.333152 1.664951 -2.373900 4 6 0 1.026547 3.410224 -1.193272 5 1 0 1.531080 4.068226 -0.510819 6 1 0 0.425703 3.912028 -1.924446 7 6 0 -1.391610 2.275375 -0.473315 8 1 0 -2.291212 2.576547 -0.975971 9 6 0 -0.887544 1.000021 -0.686769 10 1 0 -1.433883 0.338950 -1.329214 11 6 0 -0.646531 3.261470 0.119054 12 1 0 0.022925 3.045184 0.930485 13 6 0 0.386565 0.667254 -0.295279 14 1 0 0.832606 1.109826 0.567579 15 8 0 1.009916 -0.532440 -0.567923 16 8 0 -1.136329 4.575816 0.110281 17 6 0 0.466789 -1.402473 -1.573378 18 1 0 -0.456431 -1.856737 -1.235382 19 1 0 0.279534 -0.871715 -2.499555 20 1 0 1.208499 -2.167781 -1.734112 21 6 0 -1.825338 4.977321 1.315761 22 1 0 -2.708424 4.369396 1.473180 23 1 0 -1.178392 4.889623 2.182094 24 1 0 -2.107325 6.009310 1.178702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073429 0.000000 3 H 1.071690 1.806235 0.000000 4 C 1.377707 2.132404 2.129289 0.000000 5 H 2.127064 2.455573 3.047291 1.073901 0.000000 6 H 2.133842 3.053794 2.464717 1.071184 1.801277 7 C 3.091934 3.885826 3.377746 2.766533 3.428971 8 H 3.883785 4.788260 3.990141 3.427793 4.129333 9 C 2.795275 3.438488 2.867060 3.119194 3.910829 10 H 3.488775 4.166366 3.241316 3.937629 4.834075 11 C 2.907244 3.566432 3.561297 2.131553 2.406156 12 H 2.955818 3.296363 3.813227 2.377153 2.323468 13 C 2.208096 2.448992 2.492407 2.956324 3.594855 14 H 2.377010 2.327129 3.034964 2.903453 3.225359 15 O 2.878644 2.787834 2.862615 3.991985 4.630443 16 O 3.929085 4.631716 4.554408 2.781346 2.785405 17 C 3.720650 3.836587 3.286413 4.860027 5.673649 18 H 4.488607 4.695924 4.111097 5.471917 6.291294 19 H 3.446611 3.787688 2.749650 4.538657 5.470325 20 H 4.347520 4.254747 3.887763 5.607117 6.363041 21 C 5.187344 5.765504 5.878899 4.109049 3.927899 22 H 5.609749 6.231706 6.200676 4.688281 4.690452 23 H 5.293223 5.681832 6.120739 4.294586 3.907391 24 H 5.918964 6.533177 6.582653 4.711970 4.456487 6 7 8 9 10 6 H 0.000000 7 C 2.843772 0.000000 8 H 3.172498 1.073616 0.000000 9 C 3.425820 1.387866 2.130576 0.000000 10 H 4.071762 2.117567 2.422114 1.071558 0.000000 11 C 2.397666 1.370557 2.091213 2.412797 3.355373 12 H 3.010694 2.136392 3.034703 2.761731 3.814739 13 C 3.631015 2.404091 3.358456 1.373809 2.119159 14 H 3.772014 2.718289 3.780483 2.131751 3.054348 15 O 4.683456 3.695957 4.552993 2.441909 2.703893 16 O 2.649656 2.387003 2.551621 3.671987 4.484609 17 C 5.326242 4.265014 4.878121 2.896942 2.589348 18 H 5.876361 4.304608 4.804969 2.940732 2.405256 19 H 4.820405 4.099090 4.562954 2.855111 2.402333 20 H 6.132950 5.300170 5.944023 3.940215 3.664673 21 C 4.086683 3.269469 3.351535 4.550659 5.353841 22 H 4.644976 3.147661 3.063774 4.397007 5.071722 23 H 4.515804 3.732419 4.069651 4.841897 5.753537 24 H 4.521543 4.145321 4.057128 5.482775 6.236678 11 12 13 14 15 11 C 0.000000 12 H 1.073951 0.000000 13 C 2.822927 2.699867 0.000000 14 H 2.649262 2.129060 1.067402 0.000000 15 O 4.196368 4.002346 1.379191 2.004456 0.000000 16 O 1.402670 2.087927 4.214325 4.012344 5.582169 17 C 5.084896 5.123280 2.433874 3.321018 1.436274 18 H 5.297799 5.380483 2.822227 3.703077 2.085530 19 H 4.979751 5.212784 2.690485 3.693196 2.092789 20 H 6.029272 5.973330 3.283784 4.022659 2.018358 21 C 2.401216 2.701420 5.105354 4.752048 6.476450 22 H 2.704174 3.083557 5.139286 4.897326 6.482295 23 H 2.681397 2.532122 5.139539 4.575766 6.461428 24 H 3.287461 3.658637 6.076979 5.746443 7.454018 16 17 18 19 20 16 O 0.000000 17 C 6.414408 0.000000 18 H 6.606876 1.083020 0.000000 19 H 6.204152 1.083777 1.763532 0.000000 20 H 7.374015 1.077806 1.765637 1.768804 0.000000 21 C 1.445379 7.369039 7.422034 7.293719 8.340166 22 H 2.090833 7.257959 7.153497 7.223556 8.268234 23 H 2.095866 7.510037 7.596956 7.565474 8.416702 24 H 2.034518 8.314718 8.392136 8.159361 9.292147 21 22 23 24 21 C 0.000000 22 H 1.083602 0.000000 23 H 1.084788 1.764708 0.000000 24 H 1.078565 1.771258 1.767318 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772698 1.786992 0.132837 2 1 0 -1.220893 2.213810 -0.744202 3 1 0 -1.422423 1.724723 0.982837 4 6 0 0.593749 1.822266 0.305043 5 1 0 1.214227 2.288856 -0.436957 6 1 0 1.022296 1.801750 1.286554 7 6 0 0.631261 -0.928781 0.594937 8 1 0 1.053287 -1.364650 1.480693 9 6 0 -0.739821 -0.996181 0.390579 10 1 0 -1.336535 -1.512743 1.115378 11 6 0 1.433672 -0.087668 -0.131075 12 1 0 1.259933 0.086680 -1.176441 13 6 0 -1.351869 -0.225307 -0.567806 14 1 0 -0.847884 0.035110 -1.471979 15 8 0 -2.714528 -0.140064 -0.762899 16 8 0 2.766779 0.086605 0.268845 17 6 0 -3.608767 -0.618254 0.254231 18 1 0 -3.593860 -1.699922 0.306239 19 1 0 -3.355344 -0.215460 1.227939 20 1 0 -4.591646 -0.283833 -0.035212 21 6 0 3.726798 -0.730312 -0.438354 22 1 0 3.536336 -1.782811 -0.264677 23 1 0 3.691796 -0.537454 -1.505287 24 1 0 4.698754 -0.462927 -0.054805 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8199907 0.6499888 0.5753895 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.5600785309 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102084087 A.U. after 11 cycles Convg = 0.6741D-08 -V/T = 2.0025 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 0.000025034 -0.000232354 0.000189350 2 1 0.000050949 0.000132731 0.000054743 3 1 -0.000166960 0.000146663 -0.000065188 4 6 -0.000135519 -0.000299834 -0.000070376 5 1 0.000135240 0.000043918 -0.000079871 6 1 -0.000013970 -0.000041688 0.000009157 7 6 -0.000090381 -0.000350991 -0.000421701 8 1 0.000357150 -0.000413961 -0.000072177 9 6 -0.000503740 0.000223106 0.000259989 10 1 -0.000085565 -0.000000662 0.000228454 11 6 -0.000683453 -0.000199907 -0.000440844 12 1 0.000071871 0.000220823 -0.000040215 13 6 0.000112314 0.001161613 0.000074464 14 1 0.000136410 -0.000121411 0.000059284 15 8 0.000054970 -0.000663969 -0.000206521 16 8 0.000279465 -0.000124481 0.000841119 17 6 -0.000460620 -0.000118481 -0.000381948 18 1 0.000076517 0.000001941 -0.000083853 19 1 0.000935151 -0.000135113 0.000124180 20 1 -0.000066405 -0.000035915 -0.000069244 21 6 -0.000281042 0.000256380 -0.000017390 22 1 0.000239569 0.000510795 0.000165790 23 1 0.000026102 0.000063231 -0.000007533 24 1 -0.000013086 -0.000022435 -0.000049668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161613 RMS 0.000302866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002437017 RMS 0.000313938 Search for a saddle point. Step number 35 out of a maximum of 144 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 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07063 0.00054 0.00198 0.00271 0.00551 Eigenvalues --- 0.01120 0.01401 0.01803 0.01900 0.02061 Eigenvalues --- 0.02257 0.02383 0.02585 0.03012 0.03636 Eigenvalues --- 0.03891 0.04215 0.04584 0.04888 0.05463 Eigenvalues --- 0.05929 0.06097 0.06261 0.07114 0.07207 Eigenvalues --- 0.07655 0.08773 0.09645 0.10570 0.10862 Eigenvalues --- 0.10880 0.11421 0.12470 0.12892 0.14287 Eigenvalues --- 0.15061 0.15121 0.16159 0.17139 0.19063 Eigenvalues --- 0.19948 0.22198 0.24367 0.31656 0.33906 Eigenvalues --- 0.35679 0.36847 0.38459 0.38986 0.39520 Eigenvalues --- 0.39856 0.40002 0.40093 0.40253 0.40316 Eigenvalues --- 0.40512 0.40557 0.40671 0.40799 0.41151 Eigenvalues --- 0.42364 0.43767 0.48691 0.51427 0.52369 Eigenvalues --- 1.09150 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65515 -0.54436 0.16206 0.14376 -0.14329 D2 R3 D59 D10 D4 1 -0.12393 0.12284 -0.11564 0.11270 0.11257 RFO step: Lambda0=2.526941783D-07 Lambda=-4.79855486D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01527607 RMS(Int)= 0.00014428 Iteration 2 RMS(Cart)= 0.00022511 RMS(Int)= 0.00003898 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02849 0.00003 0.00000 0.00008 0.00008 2.02856 R2 2.02520 0.00002 0.00000 -0.00011 -0.00011 2.02509 R3 2.60349 -0.00020 0.00000 -0.00104 -0.00106 2.60243 R4 4.17270 -0.00013 0.00000 0.00473 0.00463 4.17733 R5 6.51315 -0.00007 0.00000 0.00129 0.00127 6.51442 R6 2.02938 0.00004 0.00000 0.00001 0.00001 2.02938 R7 2.02425 -0.00002 0.00000 -0.00001 -0.00001 2.02424 R8 4.02805 0.00011 0.00000 -0.00078 -0.00074 4.02731 R9 2.02884 -0.00038 0.00000 0.00038 0.00038 2.02922 R10 2.62269 -0.00012 0.00000 0.00006 0.00008 2.62277 R11 2.58998 0.00059 0.00000 -0.00008 -0.00003 2.58995 R12 2.02495 -0.00009 0.00000 -0.00020 -0.00020 2.02475 R13 2.59612 0.00036 0.00000 0.00115 0.00113 2.59725 R14 2.02947 -0.00003 0.00000 -0.00004 -0.00004 2.02943 R15 2.65066 0.00055 0.00000 -0.00215 -0.00215 2.64852 R16 2.01710 0.00005 0.00000 0.00021 0.00021 2.01730 R17 2.60629 0.00096 0.00000 0.00486 0.00488 2.61117 R18 2.71416 0.00037 0.00000 0.00117 0.00122 2.71539 R19 2.73137 0.00031 0.00000 -0.00009 -0.00009 2.73128 R20 2.04661 -0.00009 0.00000 -0.00001 -0.00001 2.04660 R21 2.04804 -0.00024 0.00000 -0.00132 -0.00125 2.04679 R22 2.03676 -0.00001 0.00000 0.00001 0.00001 2.03676 R23 2.04771 -0.00046 0.00000 -0.00007 -0.00007 2.04764 R24 2.04995 0.00000 0.00000 0.00003 0.00003 2.04998 R25 2.03819 -0.00001 0.00000 -0.00006 -0.00006 2.03813 A1 2.00204 0.00005 0.00000 0.00242 0.00245 2.00449 A2 2.10142 -0.00005 0.00000 -0.00159 -0.00158 2.09984 A3 1.56439 0.00006 0.00000 0.00648 0.00651 1.57090 A4 1.74949 -0.00010 0.00000 0.02123 0.02121 1.77070 A5 2.09862 -0.00003 0.00000 -0.00095 -0.00099 2.09763 A6 1.61050 0.00015 0.00000 -0.00439 -0.00446 1.60604 A7 0.73765 -0.00005 0.00000 -0.00776 -0.00767 0.72997 A8 1.89985 -0.00014 0.00000 -0.00120 -0.00117 1.89867 A9 2.37225 0.00019 0.00000 -0.01841 -0.01841 2.35383 A10 0.89541 0.00026 0.00000 -0.00102 -0.00097 0.89444 A11 2.09188 -0.00013 0.00000 0.00245 0.00244 2.09432 A12 2.10696 0.00004 0.00000 -0.00085 -0.00082 2.10614 A13 1.92017 0.00033 0.00000 0.00196 0.00180 1.92196 A14 1.99354 0.00004 0.00000 -0.00065 -0.00066 1.99288 A15 1.59107 -0.00010 0.00000 -0.00614 -0.00605 1.58502 A16 1.58346 -0.00013 0.00000 0.00164 0.00169 1.58515 A17 2.08300 -0.00041 0.00000 0.00103 0.00101 2.08402 A18 2.04434 0.00040 0.00000 -0.00031 -0.00034 2.04400 A19 2.12962 -0.00002 0.00000 -0.00133 -0.00130 2.12832 A20 2.06456 -0.00011 0.00000 -0.00039 -0.00039 2.06417 A21 2.11250 0.00009 0.00000 0.00165 0.00162 2.11412 A22 2.08779 0.00000 0.00000 -0.00144 -0.00141 2.08638 A23 1.78321 -0.00012 0.00000 0.00242 0.00237 1.78558 A24 1.56074 -0.00010 0.00000 -0.00377 -0.00377 1.55697 A25 1.77710 -0.00046 0.00000 -0.00102 -0.00099 1.77611 A26 2.11828 -0.00008 0.00000 0.00049 0.00051 2.11879 A27 2.07333 0.00077 0.00000 -0.00001 -0.00002 2.07330 A28 1.99446 -0.00042 0.00000 0.00053 0.00053 1.99499 A29 1.74483 0.00015 0.00000 0.00763 0.00757 1.75239 A30 1.49332 0.00002 0.00000 -0.00390 -0.00388 1.48944 A31 1.82111 -0.00019 0.00000 -0.00132 -0.00131 1.81980 A32 2.11470 -0.00007 0.00000 0.00103 0.00102 2.11572 A33 2.18161 -0.00002 0.00000 -0.00298 -0.00296 2.17865 A34 1.90879 0.00009 0.00000 0.00064 0.00064 1.90944 A35 2.08794 0.00025 0.00000 0.00155 0.00157 2.08950 A36 2.00593 0.00244 0.00000 -0.00081 -0.00081 2.00513 A37 1.93688 0.00013 0.00000 0.00042 0.00042 1.93730 A38 1.94650 -0.00019 0.00000 -0.00233 -0.00231 1.94418 A39 1.84865 0.00012 0.00000 0.00048 0.00046 1.84911 A40 1.90163 0.00004 0.00000 0.00210 0.00209 1.90372 A41 1.91276 -0.00004 0.00000 0.00063 0.00063 1.91339 A42 1.91686 -0.00005 0.00000 -0.00136 -0.00136 1.91550 A43 1.67668 0.00026 0.00000 0.00248 0.00244 1.67912 A44 1.93243 0.00058 0.00000 -0.00073 -0.00073 1.93170 A45 1.93833 -0.00006 0.00000 0.00011 0.00011 1.93845 A46 1.85922 -0.00021 0.00000 0.00009 0.00009 1.85931 A47 1.90144 -0.00007 0.00000 0.00023 0.00023 1.90167 A48 1.92004 -0.00021 0.00000 0.00036 0.00036 1.92040 A49 1.91215 -0.00004 0.00000 -0.00006 -0.00006 1.91209 D1 0.01168 0.00005 0.00000 0.00921 0.00921 0.02089 D2 2.68279 -0.00006 0.00000 0.01137 0.01140 2.69418 D3 -1.79530 0.00003 0.00000 0.01438 0.01438 -1.78092 D4 -2.68596 0.00009 0.00000 0.00893 0.00890 -2.67706 D5 -0.01486 -0.00003 0.00000 0.01109 0.01109 -0.00377 D6 1.79025 0.00006 0.00000 0.01410 0.01407 1.80431 D7 1.77619 0.00001 0.00000 0.01577 0.01582 1.79201 D8 -1.83589 -0.00010 0.00000 0.01793 0.01801 -1.81788 D9 -0.03079 -0.00001 0.00000 0.02094 0.02099 -0.00980 D10 2.70717 0.00020 0.00000 0.01934 0.01925 2.72642 D11 -0.90491 0.00008 0.00000 0.02150 0.02143 -0.88348 D12 0.90019 0.00017 0.00000 0.02451 0.02441 0.92461 D13 3.04433 -0.00014 0.00000 -0.02150 -0.02151 3.02283 D14 0.93446 -0.00007 0.00000 -0.02204 -0.02203 0.91243 D15 -0.96571 -0.00017 0.00000 -0.02175 -0.02175 -0.98746 D16 -1.23673 -0.00008 0.00000 -0.01886 -0.01885 -1.25558 D17 2.93658 -0.00001 0.00000 -0.01941 -0.01938 2.91721 D18 1.03642 -0.00011 0.00000 -0.01911 -0.01910 1.01732 D19 0.91189 -0.00008 0.00000 -0.02213 -0.02217 0.88972 D20 -1.19799 -0.00001 0.00000 -0.02267 -0.02269 -1.22068 D21 -3.09816 -0.00011 0.00000 -0.02237 -0.02241 -3.12056 D22 -1.43302 -0.00037 0.00000 0.00088 0.00084 -1.43218 D23 2.74029 -0.00030 0.00000 0.00033 0.00032 2.74061 D24 0.84012 -0.00040 0.00000 0.00063 0.00060 0.84072 D25 0.76973 0.00024 0.00000 -0.01730 -0.01729 0.75245 D26 2.78815 0.00045 0.00000 -0.03514 -0.03526 2.75289 D27 -1.98407 0.00012 0.00000 -0.02400 -0.02387 -2.00794 D28 -0.64743 -0.00001 0.00000 -0.00773 -0.00770 -0.65513 D29 -0.85554 0.00013 0.00000 -0.01582 -0.01585 -0.87139 D30 1.27428 0.00001 0.00000 -0.01596 -0.01597 1.25831 D31 -3.00694 -0.00048 0.00000 -0.01635 -0.01636 -3.02330 D32 -2.99360 0.00024 0.00000 -0.01627 -0.01629 -3.00989 D33 -0.86377 0.00011 0.00000 -0.01641 -0.01641 -0.88019 D34 1.13819 -0.00038 0.00000 -0.01680 -0.01680 1.12139 D35 1.29563 0.00021 0.00000 -0.01552 -0.01554 1.28010 D36 -2.85772 0.00008 0.00000 -0.01566 -0.01566 -2.87339 D37 -0.85576 -0.00041 0.00000 -0.01605 -0.01605 -0.87181 D38 -0.03284 -0.00012 0.00000 0.00100 0.00103 -0.03182 D39 2.90339 -0.00024 0.00000 -0.00013 -0.00013 2.90325 D40 -2.92332 -0.00004 0.00000 0.00388 0.00395 -2.91937 D41 0.01291 -0.00016 0.00000 0.00275 0.00279 0.01570 D42 -1.86675 0.00000 0.00000 -0.00006 -0.00006 -1.86681 D43 2.72592 0.00022 0.00000 0.00281 0.00282 2.72875 D44 0.06978 -0.00031 0.00000 0.00031 0.00031 0.07010 D45 1.02900 -0.00019 0.00000 -0.00269 -0.00273 1.02626 D46 -0.66152 0.00004 0.00000 0.00017 0.00015 -0.66137 D47 2.96553 -0.00049 0.00000 -0.00233 -0.00236 2.96317 D48 -1.02317 0.00013 0.00000 0.00591 0.00597 -1.01721 D49 0.56210 0.00023 0.00000 0.00613 0.00616 0.56826 D50 -3.03859 0.00026 0.00000 0.00268 0.00278 -3.03580 D51 1.91036 0.00000 0.00000 0.00489 0.00492 1.91528 D52 -2.78755 0.00010 0.00000 0.00511 0.00511 -2.78244 D53 -0.10505 0.00013 0.00000 0.00166 0.00173 -0.10332 D54 -2.64865 0.00051 0.00000 0.02529 0.02528 -2.62337 D55 1.69463 0.00063 0.00000 0.02303 0.02305 1.71768 D56 -0.99465 0.00008 0.00000 0.02070 0.02070 -0.97395 D57 -1.71323 0.00029 0.00000 0.00099 0.00107 -1.71216 D58 0.26600 0.00031 0.00000 0.00843 0.00843 0.27443 D59 2.99397 0.00030 0.00000 0.00554 0.00560 2.99957 D60 -1.24588 0.00007 0.00000 -0.01007 -0.01008 -1.25596 D61 0.87784 0.00008 0.00000 -0.00871 -0.00871 0.86912 D62 2.96265 -0.00002 0.00000 -0.01134 -0.01134 2.95131 D63 -1.09145 -0.00011 0.00000 -0.01203 -0.01203 -1.10348 D64 1.02337 0.00015 0.00000 -0.01217 -0.01217 1.01121 D65 3.10443 -0.00006 0.00000 -0.01212 -0.01212 3.09232 D66 0.05259 -0.00005 0.00000 0.00743 0.00742 0.06001 D67 2.19660 0.00001 0.00000 0.00786 0.00786 2.20446 D68 -1.99132 -0.00005 0.00000 0.00911 0.00909 -1.98223 Item Value Threshold Converged? Maximum Force 0.002437 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.064450 0.001800 NO RMS Displacement 0.015333 0.001200 NO Predicted change in Energy=-2.423845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548498 2.158824 -1.428432 2 1 0 2.441605 1.847346 -0.920812 3 1 0 1.359503 1.656906 -2.356201 4 6 0 1.016291 3.407479 -1.195730 5 1 0 1.505617 4.081915 -0.518259 6 1 0 0.412874 3.891102 -1.936960 7 6 0 -1.402047 2.268918 -0.474191 8 1 0 -2.302194 2.567409 -0.977893 9 6 0 -0.893795 0.994710 -0.684831 10 1 0 -1.437172 0.331464 -1.327365 11 6 0 -0.658116 3.258230 0.114205 12 1 0 0.013758 3.046048 0.924690 13 6 0 0.381270 0.664452 -0.292234 14 1 0 0.825123 1.104204 0.573325 15 8 0 1.005723 -0.536869 -0.568244 16 8 0 -1.149352 4.570786 0.100699 17 6 0 0.469862 -1.401633 -1.583025 18 1 0 -0.451061 -1.865098 -1.251324 19 1 0 0.283130 -0.862233 -2.503522 20 1 0 1.217058 -2.160128 -1.750519 21 6 0 -1.812049 4.984709 1.316625 22 1 0 -2.696982 4.384887 1.493330 23 1 0 -1.149779 4.896035 2.171222 24 1 0 -2.087726 6.018329 1.179279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073470 0.000000 3 H 1.071632 1.807638 0.000000 4 C 1.377148 2.130989 2.128143 0.000000 5 H 2.128036 2.455896 3.046317 1.073904 0.000000 6 H 2.132846 3.053727 2.462418 1.071180 1.800892 7 C 3.102967 3.892409 3.397451 2.768627 3.426865 8 H 3.898430 4.798477 4.017060 3.430090 4.123641 9 C 2.805868 3.450734 2.882591 3.119439 3.913535 10 H 3.501954 4.184268 3.261394 3.936837 4.835344 11 C 2.908190 3.559512 3.569024 2.131160 2.400043 12 H 2.946145 3.276767 3.808541 2.373159 2.319647 13 C 2.210545 2.457504 2.490354 2.956984 3.604760 14 H 2.375400 2.323299 3.028723 2.910528 3.243669 15 O 2.881195 2.805448 2.852121 3.993962 4.646026 16 O 3.928638 4.621210 4.563048 2.779212 2.769650 17 C 3.723467 3.857740 3.277792 4.855527 5.681180 18 H 4.496837 4.717944 4.111375 5.473234 6.303407 19 H 3.447282 3.808648 2.743418 4.525295 5.466292 20 H 4.343608 4.271741 3.867413 5.598781 6.369052 21 C 5.178247 5.739577 5.884102 4.098669 3.897273 22 H 5.613925 6.218703 6.222205 4.687725 4.669059 23 H 5.265979 5.635000 6.106227 4.271302 3.866164 24 H 5.909151 6.505561 6.588249 4.700227 4.420798 6 7 8 9 10 6 H 0.000000 7 C 2.839914 0.000000 8 H 3.169159 1.073815 0.000000 9 C 3.415303 1.387910 2.131398 0.000000 10 H 4.057746 2.117279 2.422777 1.071450 0.000000 11 C 2.398922 1.370541 2.091149 2.411955 3.354254 12 H 3.010390 2.136657 3.035219 2.760833 3.813911 13 C 3.621794 2.405751 3.360410 1.374407 2.118752 14 H 3.773365 2.722890 3.785149 2.132985 3.054133 15 O 4.672449 3.698464 4.554851 2.442846 2.701482 16 O 2.656045 2.385990 2.550671 3.670243 4.482640 17 C 5.304862 4.266907 4.878911 2.899788 2.589549 18 H 5.860915 4.312586 4.811298 2.948802 2.408959 19 H 4.788739 4.094156 4.557839 2.853249 2.401603 20 H 6.107279 5.301431 5.944047 3.942638 3.664973 21 C 4.090486 3.278818 3.368738 4.557313 5.365064 22 H 4.656385 3.166279 3.092899 4.414654 5.096438 23 H 4.508762 3.736790 4.082583 4.841787 5.758300 24 H 4.526483 4.154781 4.075321 5.489729 6.248754 11 12 13 14 15 11 C 0.000000 12 H 1.073928 0.000000 13 C 2.823686 2.699623 0.000000 14 H 2.655300 2.133665 1.067511 0.000000 15 O 4.199628 4.006262 1.381773 2.007217 0.000000 16 O 1.401534 2.087250 4.213863 4.017351 5.583903 17 C 5.085985 5.126258 2.437765 3.324947 1.436921 18 H 5.306226 5.391702 2.830416 3.711434 2.086387 19 H 4.971585 5.205753 2.688903 3.691561 2.091245 20 H 6.029269 5.975696 3.286851 4.026131 2.019259 21 C 2.399605 2.691764 5.105261 4.750314 6.479228 22 H 2.707086 3.076354 5.148350 4.900460 6.494905 23 H 2.674968 2.515972 5.130207 4.564153 6.455022 24 H 3.285775 3.649042 6.076619 5.744606 7.456131 16 17 18 19 20 16 O 0.000000 17 C 6.412999 0.000000 18 H 6.613334 1.083016 0.000000 19 H 6.192872 1.083114 1.764306 0.000000 20 H 7.371031 1.077809 1.766029 1.767418 0.000000 21 C 1.445329 7.375666 7.440868 7.291779 8.344552 22 H 2.090248 7.278507 7.186070 7.237967 8.287309 23 H 2.095914 7.508544 7.610188 7.554080 8.412574 24 H 2.034518 8.320302 8.410407 8.156355 9.294756 21 22 23 24 21 C 0.000000 22 H 1.083567 0.000000 23 H 1.084804 1.764836 0.000000 24 H 1.078533 1.771427 1.767269 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767087 1.790491 0.122463 2 1 0 -1.194325 2.219401 -0.764014 3 1 0 -1.431486 1.735729 0.961492 4 6 0 0.595780 1.814332 0.318834 5 1 0 1.234791 2.280519 -0.407528 6 1 0 1.006015 1.782071 1.307820 7 6 0 0.628859 -0.940467 0.593221 8 1 0 1.048147 -1.382257 1.477583 9 6 0 -0.741828 -1.003008 0.384416 10 1 0 -1.341794 -1.521264 1.105150 11 6 0 1.433790 -0.094417 -0.124181 12 1 0 1.262639 0.089364 -1.168334 13 6 0 -1.351211 -0.225495 -0.571158 14 1 0 -0.848051 0.035119 -1.475861 15 8 0 -2.716676 -0.137076 -0.763466 16 8 0 2.764483 0.076711 0.281120 17 6 0 -3.611792 -0.608203 0.257098 18 1 0 -3.608431 -1.690060 0.307059 19 1 0 -3.348835 -0.208166 1.228675 20 1 0 -4.592355 -0.261867 -0.026132 21 6 0 3.729202 -0.713625 -0.449401 22 1 0 3.551814 -1.771532 -0.296153 23 1 0 3.684589 -0.499086 -1.511843 24 1 0 4.700552 -0.442700 -0.066893 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8209697 0.6493288 0.5752873 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.4050519589 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102099791 A.U. after 11 cycles Convg = 0.6311D-08 -V/T = 2.0025 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 -0.000493537 -0.000033368 0.000013081 2 1 -0.000016104 -0.000116378 -0.000073721 3 1 -0.000096437 -0.000106487 0.000046856 4 6 -0.000193147 0.000194374 -0.000200211 5 1 0.000171463 -0.000093807 -0.000080220 6 1 0.000110546 0.000021637 -0.000092008 7 6 0.000512180 0.000055736 -0.000661188 8 1 0.000469362 -0.000529941 0.000062073 9 6 0.000509631 -0.000089399 0.000145777 10 1 -0.000167163 -0.000081865 0.000197648 11 6 -0.000734213 -0.000761236 -0.000263950 12 1 -0.000059936 0.000143773 0.000046470 13 6 -0.000250111 -0.000631319 -0.000459259 14 1 0.000151082 -0.000289876 -0.000042525 15 8 -0.000275560 0.000511387 0.000409598 16 8 0.000193126 0.000456969 0.001153496 17 6 -0.000193285 0.000542318 0.000154698 18 1 0.000082980 0.000076628 -0.000176348 19 1 0.000555058 -0.000086938 -0.000340505 20 1 -0.000050284 -0.000109809 0.000137831 21 6 -0.000427257 0.000361541 -0.000155956 22 1 0.000227766 0.000526757 0.000238007 23 1 0.000040902 0.000067671 -0.000021542 24 1 -0.000067061 -0.000028370 -0.000038103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153496 RMS 0.000327382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002866777 RMS 0.000355558 Search for a saddle point. Step number 36 out of a maximum of 144 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 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07063 0.00063 0.00205 0.00263 0.00508 Eigenvalues --- 0.00958 0.01397 0.01795 0.01902 0.02059 Eigenvalues --- 0.02252 0.02385 0.02588 0.02987 0.03612 Eigenvalues --- 0.03890 0.04226 0.04585 0.04943 0.05480 Eigenvalues --- 0.05930 0.06109 0.06262 0.07115 0.07207 Eigenvalues --- 0.07654 0.08767 0.09647 0.10569 0.10866 Eigenvalues --- 0.10893 0.11415 0.12464 0.12899 0.14289 Eigenvalues --- 0.15051 0.15114 0.16156 0.17157 0.19070 Eigenvalues --- 0.19945 0.22190 0.24314 0.31576 0.33918 Eigenvalues --- 0.35676 0.36829 0.38459 0.38986 0.39520 Eigenvalues --- 0.39857 0.40001 0.40092 0.40253 0.40315 Eigenvalues --- 0.40512 0.40557 0.40669 0.40798 0.41149 Eigenvalues --- 0.42352 0.43763 0.48685 0.51439 0.52384 Eigenvalues --- 1.06838 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65515 -0.54459 0.16151 0.14347 -0.14271 D2 R3 D59 D4 D10 1 -0.12470 0.12280 -0.11567 0.11199 0.11093 RFO step: Lambda0=1.993115698D-07 Lambda=-6.63246130D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01649531 RMS(Int)= 0.00018892 Iteration 2 RMS(Cart)= 0.00034449 RMS(Int)= 0.00000986 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02856 -0.00001 0.00000 0.00000 0.00000 2.02857 R2 2.02509 0.00003 0.00000 0.00006 0.00006 2.02515 R3 2.60243 0.00008 0.00000 0.00015 0.00014 2.60258 R4 4.17733 0.00001 0.00000 -0.00216 -0.00217 4.17515 R5 6.51442 -0.00031 0.00000 0.02293 0.02293 6.53735 R6 2.02938 -0.00003 0.00000 -0.00006 -0.00006 2.02933 R7 2.02424 0.00001 0.00000 0.00000 0.00000 2.02424 R8 4.02731 0.00022 0.00000 0.00153 0.00153 4.02884 R9 2.02922 -0.00057 0.00000 -0.00044 -0.00044 2.02877 R10 2.62277 0.00021 0.00000 0.00019 0.00019 2.62296 R11 2.58995 0.00038 0.00000 0.00035 0.00036 2.59030 R12 2.02475 0.00002 0.00000 0.00026 0.00026 2.02501 R13 2.59725 -0.00056 0.00000 -0.00102 -0.00102 2.59623 R14 2.02943 -0.00003 0.00000 0.00012 0.00012 2.02955 R15 2.64852 0.00130 0.00000 0.00027 0.00027 2.64878 R16 2.01730 -0.00009 0.00000 -0.00020 -0.00020 2.01710 R17 2.61117 -0.00073 0.00000 -0.00351 -0.00351 2.60767 R18 2.71539 -0.00002 0.00000 -0.00012 -0.00011 2.71527 R19 2.73128 0.00039 0.00000 -0.00101 -0.00101 2.73026 R20 2.04660 -0.00016 0.00000 -0.00026 -0.00026 2.04634 R21 2.04679 0.00003 0.00000 0.00098 0.00099 2.04778 R22 2.03676 0.00002 0.00000 0.00000 0.00000 2.03677 R23 2.04764 -0.00044 0.00000 0.00016 0.00016 2.04780 R24 2.04998 0.00000 0.00000 0.00019 0.00019 2.05017 R25 2.03813 -0.00001 0.00000 -0.00005 -0.00005 2.03808 A1 2.00449 -0.00007 0.00000 -0.00197 -0.00197 2.00252 A2 2.09984 -0.00005 0.00000 0.00044 0.00045 2.10029 A3 1.57090 -0.00015 0.00000 -0.00258 -0.00258 1.56832 A4 1.77070 -0.00016 0.00000 -0.00740 -0.00741 1.76330 A5 2.09763 0.00013 0.00000 0.00142 0.00141 2.09904 A6 1.60604 -0.00009 0.00000 -0.00037 -0.00038 1.60566 A7 0.72997 -0.00017 0.00000 0.00162 0.00163 0.73161 A8 1.89867 0.00021 0.00000 0.00262 0.00263 1.90131 A9 2.35383 0.00028 0.00000 0.00689 0.00690 2.36073 A10 0.89444 0.00009 0.00000 -0.00095 -0.00096 0.89348 A11 2.09432 -0.00011 0.00000 -0.00081 -0.00081 2.09350 A12 2.10614 -0.00002 0.00000 -0.00044 -0.00043 2.10570 A13 1.92196 0.00008 0.00000 -0.00163 -0.00164 1.92032 A14 1.99288 0.00007 0.00000 0.00084 0.00084 1.99373 A15 1.58502 -0.00003 0.00000 0.00193 0.00194 1.58696 A16 1.58515 0.00009 0.00000 0.00097 0.00097 1.58612 A17 2.08402 -0.00061 0.00000 0.00001 0.00001 2.08402 A18 2.04400 0.00026 0.00000 -0.00103 -0.00104 2.04297 A19 2.12832 0.00037 0.00000 0.00181 0.00182 2.13014 A20 2.06417 -0.00013 0.00000 -0.00012 -0.00012 2.06405 A21 2.11412 0.00016 0.00000 0.00003 0.00003 2.11415 A22 2.08638 -0.00002 0.00000 0.00070 0.00070 2.08708 A23 1.78558 -0.00059 0.00000 -0.00161 -0.00162 1.78396 A24 1.55697 0.00027 0.00000 0.00236 0.00236 1.55933 A25 1.77611 -0.00036 0.00000 0.00196 0.00196 1.77806 A26 2.11879 -0.00023 0.00000 -0.00036 -0.00035 2.11843 A27 2.07330 0.00096 0.00000 -0.00183 -0.00183 2.07148 A28 1.99499 -0.00046 0.00000 0.00112 0.00112 1.99611 A29 1.75239 -0.00029 0.00000 -0.00266 -0.00267 1.74972 A30 1.48944 0.00015 0.00000 0.00025 0.00026 1.48969 A31 1.81980 0.00009 0.00000 0.00084 0.00085 1.82065 A32 2.11572 0.00000 0.00000 -0.00169 -0.00170 2.11403 A33 2.17865 0.00021 0.00000 0.00302 0.00302 2.18167 A34 1.90944 -0.00019 0.00000 -0.00081 -0.00080 1.90864 A35 2.08950 0.00007 0.00000 0.00007 0.00003 2.08953 A36 2.00513 0.00287 0.00000 0.00109 0.00109 2.00621 A37 1.93730 0.00003 0.00000 0.00024 0.00023 1.93753 A38 1.94418 0.00027 0.00000 0.00228 0.00226 1.94644 A39 1.84911 -0.00011 0.00000 -0.00091 -0.00089 1.84822 A40 1.90372 -0.00021 0.00000 -0.00163 -0.00161 1.90212 A41 1.91339 -0.00006 0.00000 -0.00056 -0.00056 1.91283 A42 1.91550 0.00008 0.00000 0.00060 0.00059 1.91609 A43 1.67912 -0.00019 0.00000 -0.00635 -0.00638 1.67273 A44 1.93170 0.00070 0.00000 0.00047 0.00047 1.93217 A45 1.93845 -0.00012 0.00000 0.00017 0.00017 1.93862 A46 1.85931 -0.00017 0.00000 0.00017 0.00017 1.85948 A47 1.90167 -0.00011 0.00000 -0.00023 -0.00023 1.90143 A48 1.92040 -0.00026 0.00000 -0.00035 -0.00035 1.92005 A49 1.91209 -0.00004 0.00000 -0.00023 -0.00023 1.91185 D1 0.02089 0.00005 0.00000 0.00003 0.00003 0.02092 D2 2.69418 -0.00007 0.00000 -0.00075 -0.00075 2.69344 D3 -1.78092 0.00009 0.00000 -0.00088 -0.00089 -1.78181 D4 -2.67706 0.00007 0.00000 0.00080 0.00080 -2.67626 D5 -0.00377 -0.00006 0.00000 0.00002 0.00002 -0.00375 D6 1.80431 0.00011 0.00000 -0.00012 -0.00012 1.80420 D7 1.79201 -0.00002 0.00000 -0.00123 -0.00123 1.79079 D8 -1.81788 -0.00015 0.00000 -0.00201 -0.00200 -1.81988 D9 -0.00980 0.00002 0.00000 -0.00215 -0.00214 -0.01194 D10 2.72642 0.00022 0.00000 -0.00217 -0.00218 2.72423 D11 -0.88348 0.00010 0.00000 -0.00295 -0.00296 -0.88643 D12 0.92461 0.00026 0.00000 -0.00308 -0.00310 0.92151 D13 3.02283 -0.00005 0.00000 0.00253 0.00253 3.02536 D14 0.91243 -0.00007 0.00000 0.00425 0.00425 0.91668 D15 -0.98746 0.00009 0.00000 0.00502 0.00502 -0.98244 D16 -1.25558 -0.00012 0.00000 0.00046 0.00046 -1.25512 D17 2.91721 -0.00014 0.00000 0.00217 0.00218 2.91938 D18 1.01732 0.00001 0.00000 0.00294 0.00294 1.02026 D19 0.88972 0.00003 0.00000 0.00253 0.00253 0.89225 D20 -1.22068 0.00001 0.00000 0.00425 0.00424 -1.21643 D21 -3.12056 0.00016 0.00000 0.00502 0.00501 -3.11556 D22 -1.43218 -0.00015 0.00000 -0.00475 -0.00476 -1.43693 D23 2.74061 -0.00017 0.00000 -0.00303 -0.00304 2.73757 D24 0.84072 -0.00001 0.00000 -0.00226 -0.00227 0.83845 D25 0.75245 0.00026 0.00000 0.01254 0.01254 0.76498 D26 2.75289 0.00038 0.00000 0.01748 0.01747 2.77036 D27 -2.00794 0.00011 0.00000 0.01373 0.01374 -1.99420 D28 -0.65513 0.00029 0.00000 0.01001 0.01000 -0.64513 D29 -0.87139 0.00027 0.00000 0.00264 0.00264 -0.86876 D30 1.25831 0.00003 0.00000 0.00267 0.00266 1.26097 D31 -3.02330 -0.00041 0.00000 0.00450 0.00450 -3.01880 D32 -3.00989 0.00038 0.00000 0.00308 0.00308 -3.00681 D33 -0.88019 0.00014 0.00000 0.00311 0.00311 -0.87708 D34 1.12139 -0.00030 0.00000 0.00494 0.00494 1.12633 D35 1.28010 0.00031 0.00000 0.00217 0.00217 1.28227 D36 -2.87339 0.00007 0.00000 0.00220 0.00220 -2.87119 D37 -0.87181 -0.00037 0.00000 0.00403 0.00403 -0.86778 D38 -0.03182 -0.00007 0.00000 0.00149 0.00150 -0.03032 D39 2.90325 -0.00005 0.00000 0.00494 0.00495 2.90820 D40 -2.91937 -0.00021 0.00000 -0.00203 -0.00202 -2.92139 D41 0.01570 -0.00019 0.00000 0.00142 0.00143 0.01713 D42 -1.86681 0.00009 0.00000 -0.00407 -0.00407 -1.87088 D43 2.72875 0.00021 0.00000 -0.00578 -0.00578 2.72297 D44 0.07010 -0.00032 0.00000 -0.00358 -0.00357 0.06652 D45 1.02626 0.00010 0.00000 -0.00050 -0.00050 1.02577 D46 -0.66137 0.00022 0.00000 -0.00221 -0.00221 -0.66357 D47 2.96317 -0.00031 0.00000 0.00000 0.00000 2.96317 D48 -1.01721 0.00006 0.00000 -0.00159 -0.00159 -1.01880 D49 0.56826 0.00006 0.00000 -0.00324 -0.00323 0.56503 D50 -3.03580 0.00008 0.00000 -0.00204 -0.00204 -3.03784 D51 1.91528 0.00007 0.00000 0.00181 0.00181 1.91709 D52 -2.78244 0.00006 0.00000 0.00016 0.00017 -2.78227 D53 -0.10332 0.00008 0.00000 0.00135 0.00136 -0.10196 D54 -2.62337 0.00016 0.00000 0.04599 0.04598 -2.57739 D55 1.71768 0.00070 0.00000 0.04745 0.04745 1.76513 D56 -0.97395 0.00018 0.00000 0.04983 0.04983 -0.92411 D57 -1.71216 0.00029 0.00000 -0.00945 -0.00942 -1.72159 D58 0.27443 0.00010 0.00000 -0.01055 -0.01052 0.26391 D59 2.99957 0.00015 0.00000 -0.00981 -0.00980 2.98978 D60 -1.25596 0.00007 0.00000 0.01805 0.01807 -1.23789 D61 0.86912 0.00001 0.00000 0.01772 0.01775 0.88687 D62 2.95131 0.00019 0.00000 0.01914 0.01916 2.97046 D63 -1.10348 -0.00005 0.00000 -0.02809 -0.02809 -1.13158 D64 1.01121 0.00020 0.00000 -0.02795 -0.02795 0.98326 D65 3.09232 -0.00002 0.00000 -0.02804 -0.02804 3.06428 D66 0.06001 -0.00001 0.00000 -0.01228 -0.01226 0.04775 D67 2.20446 0.00006 0.00000 -0.01159 -0.01157 2.19288 D68 -1.98223 -0.00009 0.00000 -0.01291 -0.01289 -1.99512 Item Value Threshold Converged? Maximum Force 0.002867 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.070197 0.001800 NO RMS Displacement 0.016475 0.001200 NO Predicted change in Energy=-3.347715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542814 2.164351 -1.423529 2 1 0 2.433348 1.852685 -0.911517 3 1 0 1.361507 1.663300 -2.353334 4 6 0 1.007303 3.411756 -1.191251 5 1 0 1.492188 4.084834 -0.509301 6 1 0 0.408184 3.896021 -1.935546 7 6 0 -1.410158 2.261443 -0.488893 8 1 0 -2.309478 2.556946 -0.995328 9 6 0 -0.895632 0.989714 -0.699941 10 1 0 -1.433170 0.325818 -1.346930 11 6 0 -0.675896 3.253378 0.107615 12 1 0 -0.010548 3.042703 0.923939 13 6 0 0.376786 0.662587 -0.298135 14 1 0 0.811430 1.103806 0.571209 15 8 0 1.009397 -0.533506 -0.568941 16 8 0 -1.176190 4.562639 0.092390 17 6 0 0.479971 -1.406457 -1.579998 18 1 0 -0.446771 -1.861638 -1.253527 19 1 0 0.304760 -0.877884 -2.509613 20 1 0 1.225021 -2.170755 -1.729744 21 6 0 -1.796906 4.992190 1.324310 22 1 0 -2.687132 4.408989 1.528450 23 1 0 -1.112632 4.894840 2.160555 24 1 0 -2.058157 6.030033 1.190893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073472 0.000000 3 H 1.071663 1.806529 0.000000 4 C 1.377224 2.131328 2.129084 0.000000 5 H 2.127588 2.455616 3.046533 1.073873 0.000000 6 H 2.132657 3.053710 2.463416 1.071182 1.801358 7 C 3.098873 3.888218 3.393529 2.767788 3.427651 8 H 3.895849 4.795561 4.014837 3.430762 4.125934 9 C 2.801673 3.445517 2.877864 3.119108 3.913796 10 H 3.498936 4.179817 3.257595 3.937406 4.836274 11 C 2.907414 3.559209 3.568702 2.131970 2.402602 12 H 2.948735 3.279889 3.811274 2.376184 2.323452 13 C 2.209395 2.453980 2.488964 2.958570 3.605619 14 H 2.374585 2.321619 3.027964 2.910544 3.243063 15 O 2.879807 2.799805 2.852016 3.994042 4.643890 16 O 3.929730 4.623899 4.563731 2.782069 2.776791 17 C 3.728912 3.858051 3.286116 4.862549 5.685530 18 H 4.493989 4.712564 4.111524 5.470548 6.298727 19 H 3.459415 3.813241 2.756583 4.542319 5.480858 20 H 4.357511 4.279909 3.886833 5.612647 6.379127 21 C 5.167303 5.722802 5.880658 4.085267 3.873443 22 H 5.625391 6.221531 6.244880 4.694688 4.660925 23 H 5.229973 5.591629 6.077780 4.234179 3.816979 24 H 5.894547 6.484133 6.582097 4.682631 4.390832 6 7 8 9 10 6 H 0.000000 7 C 2.840954 0.000000 8 H 3.172195 1.073580 0.000000 9 C 3.416617 1.388010 2.131298 0.000000 10 H 4.059976 2.117404 2.422700 1.071588 0.000000 11 C 2.400568 1.370729 2.090477 2.413422 3.355559 12 H 3.013327 2.136673 3.033913 2.763173 3.816040 13 C 3.624526 2.405390 3.360162 1.373866 2.118803 14 H 3.773975 2.720182 3.782290 2.131407 3.053318 15 O 4.674374 3.697620 4.554957 2.442641 2.703671 16 O 2.658409 2.384982 2.547603 3.670463 4.482001 17 C 5.314869 4.268089 4.881744 2.899727 2.591371 18 H 5.860609 4.302624 4.802106 2.939072 2.401389 19 H 4.809409 4.108482 4.574424 2.864223 2.412702 20 H 6.124977 5.303608 5.948379 3.942871 3.666797 21 C 4.085421 3.300645 3.402038 4.574899 5.389142 22 H 4.673690 3.211275 3.153116 4.457201 5.149031 23 H 4.482026 3.747383 4.105823 4.845569 5.768983 24 H 4.517905 4.176585 4.111577 5.507407 6.274490 11 12 13 14 15 11 C 0.000000 12 H 1.073991 0.000000 13 C 2.825769 2.703413 0.000000 14 H 2.654753 2.135272 1.067402 0.000000 15 O 4.199813 4.007275 1.379917 2.004975 0.000000 16 O 1.401674 2.088158 4.215999 4.017888 5.584340 17 C 5.089020 5.128872 2.436137 3.322495 1.436861 18 H 5.297980 5.383698 2.821832 3.702241 2.086389 19 H 4.987875 5.221082 2.696085 3.698009 2.093159 20 H 6.034119 5.979031 3.285854 4.023455 2.018549 21 C 2.400099 2.674298 5.109082 4.742373 6.480205 22 H 2.720161 3.065334 5.172962 4.907186 6.518561 23 H 2.664526 2.484798 5.116199 4.538720 6.435845 24 H 3.285415 3.631544 6.079114 5.734653 7.455666 16 17 18 19 20 16 O 0.000000 17 C 6.416374 0.000000 18 H 6.604157 1.082878 0.000000 19 H 6.209905 1.083638 1.763611 0.000000 20 H 7.377302 1.077811 1.765567 1.768217 0.000000 21 C 1.444794 7.386599 7.446010 7.319408 8.352668 22 H 2.090173 7.315217 7.216604 7.294409 8.319483 23 H 2.095639 7.498964 7.599298 7.559353 8.397719 24 H 2.034163 8.331945 8.417258 8.185136 9.303887 21 22 23 24 21 C 0.000000 22 H 1.083651 0.000000 23 H 1.084902 1.764839 0.000000 24 H 1.078504 1.771253 1.767179 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758626 1.788473 0.124383 2 1 0 -1.184208 2.216635 -0.763255 3 1 0 -1.425170 1.738237 0.962033 4 6 0 0.604202 1.808646 0.321962 5 1 0 1.244553 2.271562 -0.405267 6 1 0 1.012994 1.777955 1.311597 7 6 0 0.621104 -0.944889 0.601976 8 1 0 1.037012 -1.389333 1.486319 9 6 0 -0.749722 -1.000429 0.391438 10 1 0 -1.353279 -1.515113 1.111938 11 6 0 1.433767 -0.105978 -0.115454 12 1 0 1.267537 0.074580 -1.161027 13 6 0 -1.353070 -0.223716 -0.567830 14 1 0 -0.844688 0.031733 -1.470959 15 8 0 -2.715175 -0.127514 -0.766797 16 8 0 2.764241 0.055532 0.294967 17 6 0 -3.618187 -0.601734 0.245258 18 1 0 -3.606924 -1.683177 0.299839 19 1 0 -3.371234 -0.197016 1.219675 20 1 0 -4.597924 -0.264959 -0.052020 21 6 0 3.733182 -0.695963 -0.469126 22 1 0 3.580907 -1.760969 -0.339229 23 1 0 3.667315 -0.456992 -1.525330 24 1 0 4.704673 -0.413751 -0.095315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8269442 0.6479084 0.5751621 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.3496045933 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102139422 A.U. after 12 cycles Convg = 0.3301D-08 -V/T = 2.0025 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 0.000063424 -0.000106742 -0.000131011 2 1 0.000054104 0.000032675 -0.000035070 3 1 -0.000234208 0.000045946 0.000009067 4 6 -0.000099775 -0.000284096 -0.000244930 5 1 0.000102082 -0.000042555 -0.000015173 6 1 0.000043335 0.000058668 0.000008405 7 6 0.000198566 0.000019093 -0.000380144 8 1 0.000441821 -0.000448290 -0.000104396 9 6 -0.000059351 -0.000106625 0.000134354 10 1 -0.000078603 0.000026857 0.000139890 11 6 -0.001326175 -0.000955041 -0.000518437 12 1 0.000200261 0.000323847 -0.000118784 13 6 -0.000243883 0.000788859 0.000230035 14 1 0.000199652 -0.000101572 0.000047387 15 8 -0.000150501 -0.000616086 -0.000221511 16 8 0.000776617 0.000219731 0.001291306 17 6 -0.000225335 0.000295245 -0.000156166 18 1 0.000022953 -0.000013230 -0.000019996 19 1 0.000788868 -0.000003549 0.000091252 20 1 -0.000050877 -0.000040756 -0.000007280 21 6 -0.000674273 0.000328831 -0.000147350 22 1 0.000315768 0.000469670 0.000222955 23 1 0.000045904 0.000137157 -0.000038959 24 1 -0.000110375 -0.000028037 -0.000035443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326175 RMS 0.000360549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002855208 RMS 0.000323813 Search for a saddle point. Step number 37 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07068 0.00096 0.00221 0.00230 0.00487 Eigenvalues --- 0.00913 0.01399 0.01804 0.01901 0.02059 Eigenvalues --- 0.02248 0.02387 0.02588 0.02974 0.03610 Eigenvalues --- 0.03890 0.04234 0.04580 0.04954 0.05483 Eigenvalues --- 0.05932 0.06112 0.06267 0.07115 0.07206 Eigenvalues --- 0.07660 0.08773 0.09646 0.10569 0.10866 Eigenvalues --- 0.10889 0.11386 0.12461 0.12907 0.14290 Eigenvalues --- 0.15042 0.15123 0.16157 0.17154 0.19057 Eigenvalues --- 0.19947 0.22188 0.24299 0.31564 0.33933 Eigenvalues --- 0.35671 0.36834 0.38457 0.38986 0.39520 Eigenvalues --- 0.39857 0.40000 0.40091 0.40253 0.40315 Eigenvalues --- 0.40512 0.40555 0.40668 0.40798 0.41145 Eigenvalues --- 0.42348 0.43758 0.48681 0.51444 0.52383 Eigenvalues --- 1.06253 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65540 -0.54384 0.16084 0.14347 -0.14162 D2 R3 D59 D4 D10 1 -0.12542 0.12285 -0.11395 0.11116 0.11001 RFO step: Lambda0=7.528054474D-07 Lambda=-4.69171492D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01850000 RMS(Int)= 0.00022908 Iteration 2 RMS(Cart)= 0.00038536 RMS(Int)= 0.00002687 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02857 0.00002 0.00000 -0.00007 -0.00007 2.02850 R2 2.02515 0.00001 0.00000 0.00002 0.00002 2.02517 R3 2.60258 -0.00016 0.00000 0.00037 0.00035 2.60293 R4 4.17515 0.00000 0.00000 -0.00537 -0.00543 4.16972 R5 6.53735 -0.00027 0.00000 0.01397 0.01395 6.55130 R6 2.02933 0.00001 0.00000 0.00022 0.00022 2.02955 R7 2.02424 0.00000 0.00000 -0.00005 -0.00005 2.02419 R8 4.02884 0.00030 0.00000 -0.00224 -0.00222 4.02662 R9 2.02877 -0.00044 0.00000 0.00003 0.00003 2.02880 R10 2.62296 0.00000 0.00000 -0.00048 -0.00046 2.62250 R11 2.59030 0.00028 0.00000 -0.00045 -0.00042 2.58988 R12 2.02501 -0.00006 0.00000 -0.00032 -0.00032 2.02469 R13 2.59623 -0.00007 0.00000 0.00077 0.00077 2.59700 R14 2.02955 -0.00003 0.00000 -0.00002 -0.00002 2.02953 R15 2.64878 0.00091 0.00000 -0.00144 -0.00144 2.64734 R16 2.01710 0.00008 0.00000 0.00032 0.00032 2.01742 R17 2.60767 0.00054 0.00000 0.00423 0.00425 2.61192 R18 2.71527 -0.00002 0.00000 -0.00037 -0.00033 2.71494 R19 2.73026 0.00045 0.00000 -0.00053 -0.00053 2.72973 R20 2.04634 -0.00002 0.00000 0.00018 0.00018 2.04653 R21 2.04778 -0.00016 0.00000 -0.00088 -0.00084 2.04694 R22 2.03677 -0.00001 0.00000 0.00003 0.00003 2.03680 R23 2.04780 -0.00047 0.00000 -0.00002 -0.00002 2.04778 R24 2.05017 -0.00001 0.00000 0.00007 0.00007 2.05024 R25 2.03808 0.00000 0.00000 -0.00005 -0.00005 2.03802 A1 2.00252 0.00001 0.00000 0.00181 0.00182 2.00434 A2 2.10029 -0.00001 0.00000 0.00047 0.00048 2.10076 A3 1.56832 0.00002 0.00000 0.00063 0.00064 1.56896 A4 1.76330 -0.00009 0.00000 -0.01131 -0.01134 1.75196 A5 2.09904 0.00001 0.00000 -0.00243 -0.00245 2.09660 A6 1.60566 0.00007 0.00000 0.00433 0.00427 1.60992 A7 0.73161 -0.00007 0.00000 0.00674 0.00682 0.73842 A8 1.90131 -0.00009 0.00000 -0.00393 -0.00388 1.89743 A9 2.36073 0.00013 0.00000 0.00976 0.00976 2.37050 A10 0.89348 0.00018 0.00000 0.00120 0.00122 0.89470 A11 2.09350 -0.00015 0.00000 -0.00066 -0.00066 2.09284 A12 2.10570 0.00008 0.00000 0.00114 0.00115 2.10686 A13 1.92032 0.00026 0.00000 0.00309 0.00300 1.92333 A14 1.99373 0.00003 0.00000 -0.00092 -0.00092 1.99280 A15 1.58696 -0.00006 0.00000 0.00166 0.00171 1.58866 A16 1.58612 -0.00012 0.00000 -0.00415 -0.00412 1.58200 A17 2.08402 -0.00048 0.00000 0.00174 0.00173 2.08575 A18 2.04297 0.00037 0.00000 -0.00001 -0.00002 2.04294 A19 2.13014 0.00011 0.00000 -0.00174 -0.00172 2.12842 A20 2.06405 -0.00011 0.00000 0.00032 0.00032 2.06437 A21 2.11415 0.00010 0.00000 -0.00055 -0.00056 2.11359 A22 2.08708 0.00000 0.00000 0.00047 0.00048 2.08755 A23 1.78396 -0.00034 0.00000 0.00217 0.00215 1.78611 A24 1.55933 0.00001 0.00000 -0.00341 -0.00340 1.55593 A25 1.77806 -0.00040 0.00000 0.00070 0.00071 1.77877 A26 2.11843 -0.00006 0.00000 0.00156 0.00157 2.12001 A27 2.07148 0.00084 0.00000 -0.00149 -0.00149 2.06999 A28 1.99611 -0.00048 0.00000 0.00018 0.00018 1.99628 A29 1.74972 -0.00004 0.00000 0.00014 0.00010 1.74982 A30 1.48969 0.00009 0.00000 0.00258 0.00260 1.49230 A31 1.82065 -0.00009 0.00000 0.00131 0.00130 1.82195 A32 2.11403 0.00003 0.00000 0.00072 0.00070 2.11473 A33 2.18167 -0.00003 0.00000 -0.00227 -0.00225 2.17941 A34 1.90864 0.00003 0.00000 0.00011 0.00012 1.90876 A35 2.08953 0.00016 0.00000 0.00104 0.00100 2.09053 A36 2.00621 0.00286 0.00000 0.00119 0.00119 2.00740 A37 1.93753 0.00003 0.00000 0.00096 0.00096 1.93849 A38 1.94644 -0.00001 0.00000 -0.00146 -0.00150 1.94495 A39 1.84822 0.00003 0.00000 -0.00013 -0.00012 1.84810 A40 1.90212 0.00000 0.00000 0.00199 0.00201 1.90412 A41 1.91283 -0.00004 0.00000 -0.00017 -0.00017 1.91266 A42 1.91609 -0.00001 0.00000 -0.00129 -0.00129 1.91480 A43 1.67273 0.00013 0.00000 -0.00104 -0.00114 1.67160 A44 1.93217 0.00063 0.00000 -0.00017 -0.00017 1.93200 A45 1.93862 -0.00010 0.00000 -0.00002 -0.00002 1.93860 A46 1.85948 -0.00014 0.00000 0.00047 0.00047 1.85995 A47 1.90143 -0.00010 0.00000 0.00009 0.00009 1.90152 A48 1.92005 -0.00024 0.00000 0.00002 0.00002 1.92007 A49 1.91185 -0.00007 0.00000 -0.00040 -0.00040 1.91146 D1 0.02092 0.00004 0.00000 -0.00657 -0.00657 0.01435 D2 2.69344 -0.00005 0.00000 -0.00788 -0.00787 2.68556 D3 -1.78181 0.00002 0.00000 -0.01042 -0.01043 -1.79223 D4 -2.67626 0.00002 0.00000 -0.00662 -0.00664 -2.68290 D5 -0.00375 -0.00008 0.00000 -0.00794 -0.00794 -0.01169 D6 1.80420 0.00000 0.00000 -0.01048 -0.01050 1.79370 D7 1.79079 -0.00001 0.00000 -0.00817 -0.00813 1.78265 D8 -1.81988 -0.00010 0.00000 -0.00949 -0.00943 -1.82932 D9 -0.01194 -0.00003 0.00000 -0.01203 -0.01199 -0.02393 D10 2.72423 0.00012 0.00000 -0.01348 -0.01354 2.71069 D11 -0.88643 0.00003 0.00000 -0.01480 -0.01484 -0.90128 D12 0.92151 0.00010 0.00000 -0.01734 -0.01740 0.90411 D13 3.02536 -0.00001 0.00000 0.01113 0.01112 3.03648 D14 0.91668 -0.00005 0.00000 0.00998 0.00998 0.92666 D15 -0.98244 -0.00011 0.00000 0.00923 0.00922 -0.97322 D16 -1.25512 0.00000 0.00000 0.01302 0.01303 -1.24209 D17 2.91938 -0.00004 0.00000 0.01187 0.01189 2.93128 D18 1.02026 -0.00009 0.00000 0.01113 0.01113 1.03140 D19 0.89225 0.00002 0.00000 0.01121 0.01117 0.90342 D20 -1.21643 -0.00003 0.00000 0.01006 0.01003 -1.20640 D21 -3.11556 -0.00008 0.00000 0.00931 0.00927 -3.10628 D22 -1.43693 -0.00018 0.00000 -0.00436 -0.00438 -1.44131 D23 2.73757 -0.00023 0.00000 -0.00551 -0.00552 2.73206 D24 0.83845 -0.00028 0.00000 -0.00625 -0.00628 0.83218 D25 0.76498 0.00023 0.00000 0.02479 0.02480 0.78979 D26 2.77036 0.00037 0.00000 0.03838 0.03830 2.80866 D27 -1.99420 0.00016 0.00000 0.02973 0.02979 -1.96440 D28 -0.64513 0.00007 0.00000 0.01398 0.01402 -0.63111 D29 -0.86876 0.00014 0.00000 0.00982 0.00982 -0.85894 D30 1.26097 0.00003 0.00000 0.01085 0.01086 1.27183 D31 -3.01880 -0.00049 0.00000 0.01033 0.01033 -3.00848 D32 -3.00681 0.00026 0.00000 0.00903 0.00903 -2.99778 D33 -0.87708 0.00016 0.00000 0.01006 0.01006 -0.86702 D34 1.12633 -0.00037 0.00000 0.00953 0.00953 1.13586 D35 1.28227 0.00024 0.00000 0.01002 0.01001 1.29228 D36 -2.87119 0.00014 0.00000 0.01105 0.01105 -2.86014 D37 -0.86778 -0.00039 0.00000 0.01052 0.01052 -0.85726 D38 -0.03032 -0.00010 0.00000 -0.00105 -0.00104 -0.03135 D39 2.90820 -0.00017 0.00000 0.00032 0.00032 2.90853 D40 -2.92139 -0.00011 0.00000 -0.00100 -0.00097 -2.92236 D41 0.01713 -0.00018 0.00000 0.00037 0.00039 0.01752 D42 -1.87088 0.00008 0.00000 -0.00374 -0.00373 -1.87461 D43 2.72297 0.00030 0.00000 -0.00147 -0.00146 2.72151 D44 0.06652 -0.00027 0.00000 -0.00209 -0.00209 0.06444 D45 1.02577 -0.00003 0.00000 -0.00355 -0.00355 1.02221 D46 -0.66357 0.00020 0.00000 -0.00128 -0.00128 -0.66485 D47 2.96317 -0.00037 0.00000 -0.00190 -0.00191 2.96126 D48 -1.01880 0.00001 0.00000 -0.00387 -0.00386 -1.02266 D49 0.56503 0.00010 0.00000 -0.00060 -0.00058 0.56445 D50 -3.03784 0.00018 0.00000 -0.00452 -0.00447 -3.04232 D51 1.91709 -0.00007 0.00000 -0.00250 -0.00250 1.91458 D52 -2.78227 0.00002 0.00000 0.00077 0.00077 -2.78149 D53 -0.10196 0.00009 0.00000 -0.00315 -0.00311 -0.10508 D54 -2.57739 0.00022 0.00000 0.05283 0.05282 -2.52457 D55 1.76513 0.00054 0.00000 0.05036 0.05037 1.81550 D56 -0.92411 -0.00008 0.00000 0.04937 0.04937 -0.87475 D57 -1.72159 0.00031 0.00000 -0.00633 -0.00626 -1.72785 D58 0.26391 0.00016 0.00000 -0.00633 -0.00631 0.25760 D59 2.98978 0.00023 0.00000 -0.00964 -0.00959 2.98018 D60 -1.23789 0.00001 0.00000 0.01954 0.01957 -1.21832 D61 0.88687 0.00003 0.00000 0.02175 0.02177 0.90864 D62 2.97046 0.00002 0.00000 0.01931 0.01932 2.98978 D63 -1.13158 0.00007 0.00000 -0.01472 -0.01472 -1.14630 D64 0.98326 0.00031 0.00000 -0.01474 -0.01474 0.96852 D65 3.06428 0.00009 0.00000 -0.01494 -0.01494 3.04934 D66 0.04775 -0.00004 0.00000 -0.01666 -0.01663 0.03112 D67 2.19288 0.00000 0.00000 -0.01504 -0.01503 2.17786 D68 -1.99512 -0.00006 0.00000 -0.01480 -0.01478 -2.00990 Item Value Threshold Converged? Maximum Force 0.002855 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.084312 0.001800 NO RMS Displacement 0.018522 0.001200 NO Predicted change in Energy=-2.350442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537466 2.169633 -1.420653 2 1 0 2.428569 1.856005 -0.910912 3 1 0 1.356389 1.677227 -2.355124 4 6 0 0.998452 3.413962 -1.179053 5 1 0 1.478483 4.080357 -0.486998 6 1 0 0.404165 3.906359 -1.921846 7 6 0 -1.422419 2.251950 -0.504116 8 1 0 -2.319748 2.544657 -1.015712 9 6 0 -0.898365 0.984247 -0.714331 10 1 0 -1.427046 0.318070 -1.365980 11 6 0 -0.697185 3.245443 0.100283 12 1 0 -0.036934 3.037335 0.921373 13 6 0 0.373410 0.664710 -0.303104 14 1 0 0.799058 1.106884 0.570405 15 8 0 1.012922 -0.531330 -0.569379 16 8 0 -1.203944 4.551365 0.082423 17 6 0 0.489347 -1.411539 -1.576934 18 1 0 -0.445429 -1.855831 -1.258134 19 1 0 0.333200 -0.891777 -2.514364 20 1 0 1.230055 -2.183427 -1.708264 21 6 0 -1.779248 5.000436 1.329009 22 1 0 -2.666784 4.427174 1.569685 23 1 0 -1.068016 4.906989 2.142957 24 1 0 -2.036358 6.038895 1.192603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073435 0.000000 3 H 1.071675 1.807562 0.000000 4 C 1.377411 2.131751 2.127795 0.000000 5 H 2.127454 2.455628 3.046283 1.073989 0.000000 6 H 2.133491 3.053547 2.462416 1.071155 1.800895 7 C 3.099635 3.892604 3.387966 2.768832 3.429081 8 H 3.896501 4.799139 4.007548 3.434068 4.130916 9 C 2.799519 3.444866 2.873385 3.117274 3.909858 10 H 3.495655 4.175895 3.251649 3.937325 4.834202 11 C 2.909343 3.566986 3.564476 2.130794 2.403229 12 H 2.952411 3.291127 3.811388 2.371848 2.316871 13 C 2.206522 2.451998 2.490427 2.952347 3.594670 14 H 2.374657 2.326110 3.032265 2.902236 3.228198 15 O 2.880107 2.796439 2.860870 3.992147 4.635859 16 O 3.930294 4.631072 4.556052 2.781286 2.782355 17 C 3.734671 3.857591 3.301184 4.868568 5.685708 18 H 4.490284 4.707245 4.114904 5.464592 6.287640 19 H 3.466799 3.809453 2.769848 4.556863 5.490356 20 H 4.373369 4.288265 3.916509 5.627119 6.386565 21 C 5.155063 5.710553 5.869308 4.064836 3.841514 22 H 5.631548 6.223094 6.257176 4.692133 4.640417 23 H 5.194321 5.555243 6.044984 4.187502 3.752951 24 H 5.879840 6.469692 6.566677 4.661019 4.360165 6 7 8 9 10 6 H 0.000000 7 C 2.843139 0.000000 8 H 3.177265 1.073596 0.000000 9 C 3.419565 1.387766 2.132144 0.000000 10 H 4.066711 2.117244 2.424313 1.071420 0.000000 11 C 2.395577 1.370507 2.090276 2.411862 3.354420 12 H 3.005606 2.137386 3.034184 2.762746 3.815599 13 C 3.623474 2.405148 3.360820 1.374272 2.119317 14 H 3.768862 2.720429 3.782845 2.132331 3.054072 15 O 4.678978 3.698890 4.557148 2.443563 2.703608 16 O 2.649366 2.383080 2.545152 3.667769 4.479780 17 C 5.329752 4.269302 4.884411 2.899934 2.590099 18 H 5.862181 4.289163 4.789168 2.926929 2.387687 19 H 4.835104 4.123872 4.592730 2.876863 2.425074 20 H 6.149245 5.306427 5.952774 3.943632 3.665356 21 C 4.066000 3.322928 3.438126 4.591402 5.414016 22 H 4.678971 3.252798 3.216921 4.494194 5.199982 23 H 4.437477 3.765877 4.138193 4.856005 5.787894 24 H 4.494848 4.194846 4.143268 5.520951 6.296463 11 12 13 14 15 11 C 0.000000 12 H 1.073979 0.000000 13 C 2.822955 2.701310 0.000000 14 H 2.652017 2.132769 1.067573 0.000000 15 O 4.199634 4.007482 1.382168 2.007135 0.000000 16 O 1.400912 2.087591 4.212216 4.014299 5.583290 17 C 5.090029 5.129424 2.438625 3.324070 1.436686 18 H 5.285042 5.372169 2.817039 3.697294 2.086978 19 H 5.001466 5.232515 2.704430 3.705060 2.091629 20 H 6.038024 5.981356 3.289408 4.025449 2.018324 21 C 2.400131 2.656236 5.108449 4.731056 6.480781 22 H 2.726711 3.044351 5.187124 4.902546 6.534722 23 H 2.659092 2.459879 5.104690 4.516601 6.423580 24 H 3.284802 3.616715 6.076676 5.722889 7.454566 16 17 18 19 20 16 O 0.000000 17 C 6.416925 0.000000 18 H 6.589734 1.082976 0.000000 19 H 6.223658 1.083194 1.764590 0.000000 20 H 7.381622 1.077826 1.765555 1.767062 0.000000 21 C 1.444512 7.396246 7.448542 7.345212 8.359954 22 H 2.089802 7.345267 7.239277 7.346469 8.344481 23 H 2.095411 7.495783 7.595444 7.568338 8.389699 24 H 2.034247 8.340173 8.418068 8.209180 9.310804 21 22 23 24 21 C 0.000000 22 H 1.083640 0.000000 23 H 1.084940 1.764914 0.000000 24 H 1.078476 1.771235 1.766938 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750546 1.787632 0.133713 2 1 0 -1.179230 2.222049 -0.749335 3 1 0 -1.410453 1.737377 0.976616 4 6 0 0.613682 1.799097 0.323486 5 1 0 1.252432 2.256455 -0.408823 6 1 0 1.029035 1.768923 1.310372 7 6 0 0.613181 -0.954920 0.609524 8 1 0 1.024826 -1.403027 1.494033 9 6 0 -0.757180 -0.999655 0.395040 10 1 0 -1.366824 -1.511142 1.112437 11 6 0 1.432328 -0.120780 -0.105667 12 1 0 1.271016 0.061961 -1.151619 13 6 0 -1.351210 -0.217015 -0.565806 14 1 0 -0.838119 0.035926 -1.467178 15 8 0 -2.714356 -0.115260 -0.770425 16 8 0 2.761459 0.032060 0.309792 17 6 0 -3.624219 -0.595654 0.232290 18 1 0 -3.602822 -1.676797 0.291510 19 1 0 -3.393481 -0.182701 1.206733 20 1 0 -4.603785 -0.270076 -0.077804 21 6 0 3.736288 -0.672903 -0.489803 22 1 0 3.603108 -1.744507 -0.399228 23 1 0 3.657336 -0.395221 -1.535630 24 1 0 4.706198 -0.388434 -0.113689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8336799 0.6468761 0.5753688 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.3361341485 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102160352 A.U. after 11 cycles Convg = 0.8880D-08 -V/T = 2.0025 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 -0.000510826 -0.000282325 0.000041041 2 1 -0.000010827 -0.000072044 -0.000041210 3 1 0.000025225 -0.000088867 0.000025207 4 6 -0.000265498 0.000279526 -0.000159637 5 1 0.000245705 -0.000039828 -0.000145790 6 1 0.000105841 -0.000022306 -0.000094189 7 6 0.000264979 -0.000442695 -0.000632197 8 1 0.000506879 -0.000503931 -0.000024437 9 6 -0.000079313 0.000045060 0.000393726 10 1 -0.000071045 -0.000052804 0.000083582 11 6 -0.000940276 -0.000580713 -0.000381114 12 1 0.000040521 0.000152934 -0.000032651 13 6 0.000200963 -0.000581040 -0.000666894 14 1 0.000191121 -0.000273549 -0.000063106 15 8 -0.000440143 0.000428970 0.000576934 16 8 0.000909923 0.000673203 0.001501844 17 6 -0.000039821 0.000505011 -0.000008705 18 1 0.000086169 0.000031130 -0.000124344 19 1 0.000374708 0.000041553 -0.000205817 20 1 -0.000004698 -0.000048073 0.000078653 21 6 -0.000811711 0.000251867 -0.000266181 22 1 0.000303416 0.000482100 0.000259219 23 1 0.000058716 0.000145343 -0.000041023 24 1 -0.000140009 -0.000048523 -0.000072912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001501844 RMS 0.000377894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003004124 RMS 0.000359897 Search for a saddle point. Step number 38 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07064 0.00116 0.00184 0.00239 0.00473 Eigenvalues --- 0.00844 0.01400 0.01803 0.01903 0.02056 Eigenvalues --- 0.02248 0.02387 0.02591 0.02960 0.03600 Eigenvalues --- 0.03892 0.04240 0.04586 0.04971 0.05492 Eigenvalues --- 0.05935 0.06111 0.06272 0.07114 0.07202 Eigenvalues --- 0.07660 0.08774 0.09645 0.10569 0.10866 Eigenvalues --- 0.10892 0.11371 0.12458 0.12912 0.14291 Eigenvalues --- 0.15032 0.15124 0.16156 0.17156 0.19048 Eigenvalues --- 0.19950 0.22188 0.24291 0.31539 0.33952 Eigenvalues --- 0.35677 0.36852 0.38455 0.38986 0.39520 Eigenvalues --- 0.39857 0.40000 0.40090 0.40253 0.40315 Eigenvalues --- 0.40512 0.40554 0.40668 0.40798 0.41143 Eigenvalues --- 0.42345 0.43754 0.48681 0.51435 0.52375 Eigenvalues --- 1.05641 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65513 -0.54472 0.16116 0.14387 -0.14182 D2 R3 D59 D4 D10 1 -0.12561 0.12282 -0.11479 0.11136 0.10989 RFO step: Lambda0=2.754156493D-09 Lambda=-3.48465138D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00708337 RMS(Int)= 0.00003850 Iteration 2 RMS(Cart)= 0.00005417 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02850 -0.00001 0.00000 0.00005 0.00005 2.02855 R2 2.02517 0.00001 0.00000 0.00011 0.00011 2.02529 R3 2.60293 0.00017 0.00000 0.00062 0.00062 2.60355 R4 4.16972 -0.00002 0.00000 -0.00177 -0.00178 4.16794 R5 6.55130 -0.00037 0.00000 0.00119 0.00119 6.55249 R6 2.02955 -0.00001 0.00000 0.00002 0.00002 2.02956 R7 2.02419 0.00000 0.00000 -0.00002 -0.00002 2.02417 R8 4.02662 0.00026 0.00000 0.00365 0.00365 4.03027 R9 2.02880 -0.00055 0.00000 -0.00032 -0.00032 2.02848 R10 2.62250 0.00002 0.00000 -0.00032 -0.00032 2.62218 R11 2.58988 0.00078 0.00000 0.00117 0.00118 2.59106 R12 2.02469 0.00002 0.00000 0.00021 0.00021 2.02490 R13 2.59700 -0.00020 0.00000 0.00000 0.00000 2.59699 R14 2.02953 -0.00003 0.00000 0.00005 0.00005 2.02958 R15 2.64734 0.00127 0.00000 0.00031 0.00031 2.64766 R16 2.01742 -0.00009 0.00000 -0.00018 -0.00018 2.01724 R17 2.61192 -0.00075 0.00000 -0.00386 -0.00386 2.60806 R18 2.71494 -0.00003 0.00000 -0.00034 -0.00033 2.71461 R19 2.72973 0.00039 0.00000 -0.00077 -0.00077 2.72896 R20 2.04653 -0.00012 0.00000 -0.00027 -0.00027 2.04626 R21 2.04694 0.00000 0.00000 0.00056 0.00057 2.04751 R22 2.03680 0.00002 0.00000 0.00004 0.00004 2.03683 R23 2.04778 -0.00045 0.00000 0.00003 0.00003 2.04781 R24 2.05024 0.00000 0.00000 0.00005 0.00005 2.05029 R25 2.03802 0.00000 0.00000 -0.00002 -0.00002 2.03800 A1 2.00434 -0.00006 0.00000 -0.00157 -0.00157 2.00278 A2 2.10076 -0.00005 0.00000 0.00087 0.00087 2.10163 A3 1.56896 -0.00013 0.00000 -0.00309 -0.00308 1.56588 A4 1.75196 -0.00012 0.00000 -0.01070 -0.01072 1.74124 A5 2.09660 0.00010 0.00000 0.00029 0.00029 2.09689 A6 1.60992 -0.00007 0.00000 0.00117 0.00115 1.61108 A7 0.73842 -0.00013 0.00000 0.00143 0.00147 0.73990 A8 1.89743 0.00021 0.00000 0.00244 0.00244 1.89987 A9 2.37050 0.00024 0.00000 0.01069 0.01070 2.38120 A10 0.89470 0.00006 0.00000 0.00211 0.00211 0.89681 A11 2.09284 -0.00011 0.00000 -0.00082 -0.00082 2.09202 A12 2.10686 -0.00004 0.00000 -0.00110 -0.00109 2.10576 A13 1.92333 0.00010 0.00000 -0.00176 -0.00177 1.92155 A14 1.99280 0.00008 0.00000 0.00109 0.00109 1.99389 A15 1.58866 0.00002 0.00000 0.00409 0.00411 1.59277 A16 1.58200 0.00007 0.00000 -0.00002 -0.00002 1.58197 A17 2.08575 -0.00061 0.00000 -0.00063 -0.00064 2.08511 A18 2.04294 0.00028 0.00000 -0.00064 -0.00064 2.04230 A19 2.12842 0.00034 0.00000 0.00158 0.00158 2.13000 A20 2.06437 -0.00009 0.00000 -0.00005 -0.00005 2.06432 A21 2.11359 0.00016 0.00000 0.00026 0.00026 2.11385 A22 2.08755 -0.00009 0.00000 -0.00023 -0.00023 2.08733 A23 1.78611 -0.00055 0.00000 -0.00085 -0.00086 1.78525 A24 1.55593 0.00025 0.00000 0.00196 0.00196 1.55789 A25 1.77877 -0.00039 0.00000 0.00108 0.00109 1.77986 A26 2.12001 -0.00025 0.00000 -0.00161 -0.00160 2.11840 A27 2.06999 0.00098 0.00000 -0.00038 -0.00038 2.06960 A28 1.99628 -0.00045 0.00000 0.00104 0.00103 1.99732 A29 1.74982 -0.00022 0.00000 -0.00231 -0.00232 1.74750 A30 1.49230 0.00010 0.00000 0.00021 0.00021 1.49251 A31 1.82195 0.00008 0.00000 0.00082 0.00082 1.82277 A32 2.11473 0.00002 0.00000 -0.00151 -0.00152 2.11321 A33 2.17941 0.00018 0.00000 0.00290 0.00290 2.18231 A34 1.90876 -0.00018 0.00000 -0.00099 -0.00099 1.90777 A35 2.09053 0.00005 0.00000 0.00048 0.00046 2.09099 A36 2.00740 0.00300 0.00000 0.00244 0.00244 2.00985 A37 1.93849 0.00000 0.00000 0.00016 0.00017 1.93866 A38 1.94495 0.00025 0.00000 0.00169 0.00167 1.94662 A39 1.84810 -0.00009 0.00000 -0.00063 -0.00063 1.84747 A40 1.90412 -0.00017 0.00000 -0.00094 -0.00093 1.90320 A41 1.91266 -0.00003 0.00000 -0.00044 -0.00044 1.91222 A42 1.91480 0.00004 0.00000 0.00016 0.00015 1.91495 A43 1.67160 -0.00017 0.00000 -0.00184 -0.00187 1.66973 A44 1.93200 0.00072 0.00000 0.00089 0.00089 1.93289 A45 1.93860 -0.00011 0.00000 0.00006 0.00006 1.93866 A46 1.85995 -0.00020 0.00000 -0.00029 -0.00029 1.85966 A47 1.90152 -0.00011 0.00000 -0.00014 -0.00014 1.90138 A48 1.92007 -0.00026 0.00000 -0.00045 -0.00045 1.91962 A49 1.91146 -0.00004 0.00000 -0.00008 -0.00008 1.91137 D1 0.01435 0.00007 0.00000 -0.00084 -0.00084 0.01350 D2 2.68556 -0.00009 0.00000 -0.00257 -0.00257 2.68299 D3 -1.79223 0.00004 0.00000 -0.00440 -0.00440 -1.79664 D4 -2.68290 0.00013 0.00000 0.00061 0.00060 -2.68230 D5 -0.01169 -0.00004 0.00000 -0.00112 -0.00112 -0.01281 D6 1.79370 0.00010 0.00000 -0.00294 -0.00296 1.79074 D7 1.78265 0.00003 0.00000 -0.00267 -0.00266 1.77999 D8 -1.82932 -0.00014 0.00000 -0.00440 -0.00439 -1.83371 D9 -0.02393 0.00000 0.00000 -0.00623 -0.00622 -0.03015 D10 2.71069 0.00025 0.00000 -0.00075 -0.00076 2.70993 D11 -0.90128 0.00009 0.00000 -0.00248 -0.00249 -0.90377 D12 0.90411 0.00022 0.00000 -0.00431 -0.00432 0.89979 D13 3.03648 -0.00005 0.00000 0.00567 0.00567 3.04214 D14 0.92666 -0.00008 0.00000 0.00721 0.00721 0.93387 D15 -0.97322 0.00008 0.00000 0.00818 0.00817 -0.96505 D16 -1.24209 -0.00012 0.00000 0.00399 0.00399 -1.23810 D17 2.93128 -0.00015 0.00000 0.00553 0.00553 2.93681 D18 1.03140 0.00001 0.00000 0.00650 0.00649 1.03789 D19 0.90342 0.00001 0.00000 0.00545 0.00545 0.90887 D20 -1.20640 -0.00002 0.00000 0.00700 0.00700 -1.19941 D21 -3.10628 0.00015 0.00000 0.00796 0.00796 -3.09832 D22 -1.44131 -0.00012 0.00000 -0.00607 -0.00608 -1.44738 D23 2.73206 -0.00015 0.00000 -0.00453 -0.00453 2.72752 D24 0.83218 0.00002 0.00000 -0.00356 -0.00357 0.82861 D25 0.78979 0.00018 0.00000 0.01644 0.01642 0.80620 D26 2.80866 0.00026 0.00000 0.02570 0.02568 2.83435 D27 -1.96440 0.00003 0.00000 0.01536 0.01536 -1.94904 D28 -0.63111 0.00022 0.00000 0.01088 0.01088 -0.62023 D29 -0.85894 0.00030 0.00000 0.00621 0.00620 -0.85274 D30 1.27183 0.00003 0.00000 0.00493 0.00493 1.27676 D31 -3.00848 -0.00040 0.00000 0.00653 0.00652 -3.00196 D32 -2.99778 0.00038 0.00000 0.00572 0.00571 -2.99207 D33 -0.86702 0.00012 0.00000 0.00445 0.00444 -0.86257 D34 1.13586 -0.00032 0.00000 0.00604 0.00604 1.14190 D35 1.29228 0.00031 0.00000 0.00455 0.00454 1.29682 D36 -2.86014 0.00004 0.00000 0.00327 0.00327 -2.85687 D37 -0.85726 -0.00039 0.00000 0.00487 0.00486 -0.85240 D38 -0.03135 -0.00006 0.00000 0.00070 0.00071 -0.03065 D39 2.90853 -0.00016 0.00000 0.00060 0.00060 2.90913 D40 -2.92236 -0.00013 0.00000 -0.00065 -0.00064 -2.92300 D41 0.01752 -0.00024 0.00000 -0.00075 -0.00075 0.01678 D42 -1.87461 0.00011 0.00000 -0.00160 -0.00160 -1.87622 D43 2.72151 0.00023 0.00000 -0.00296 -0.00295 2.71855 D44 0.06444 -0.00029 0.00000 -0.00101 -0.00101 0.06342 D45 1.02221 0.00006 0.00000 -0.00029 -0.00030 1.02191 D46 -0.66485 0.00018 0.00000 -0.00165 -0.00165 -0.66650 D47 2.96126 -0.00034 0.00000 0.00029 0.00029 2.96155 D48 -1.02266 0.00013 0.00000 -0.00070 -0.00070 -1.02336 D49 0.56445 0.00011 0.00000 -0.00215 -0.00214 0.56230 D50 -3.04232 0.00011 0.00000 -0.00136 -0.00135 -3.04367 D51 1.91458 0.00002 0.00000 -0.00079 -0.00079 1.91380 D52 -2.78149 0.00001 0.00000 -0.00224 -0.00223 -2.78373 D53 -0.10508 0.00001 0.00000 -0.00145 -0.00144 -0.10651 D54 -2.52457 -0.00006 0.00000 0.01462 0.01461 -2.50996 D55 1.81550 0.00044 0.00000 0.01510 0.01510 1.83061 D56 -0.87475 -0.00007 0.00000 0.01759 0.01760 -0.85715 D57 -1.72785 0.00027 0.00000 0.00008 0.00010 -1.72774 D58 0.25760 0.00015 0.00000 -0.00063 -0.00061 0.25699 D59 2.98018 0.00018 0.00000 -0.00018 -0.00016 2.98002 D60 -1.21832 0.00000 0.00000 0.01270 0.01271 -1.20562 D61 0.90864 -0.00004 0.00000 0.01279 0.01281 0.92145 D62 2.98978 0.00009 0.00000 0.01352 0.01352 3.00330 D63 -1.14630 0.00009 0.00000 -0.00293 -0.00293 -1.14922 D64 0.96852 0.00036 0.00000 -0.00246 -0.00246 0.96606 D65 3.04934 0.00013 0.00000 -0.00271 -0.00271 3.04664 D66 0.03112 0.00003 0.00000 -0.00967 -0.00968 0.02143 D67 2.17786 0.00008 0.00000 -0.00899 -0.00899 2.16886 D68 -2.00990 -0.00003 0.00000 -0.01001 -0.01001 -2.01991 Item Value Threshold Converged? Maximum Force 0.003004 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.033487 0.001800 NO RMS Displacement 0.007078 0.001200 NO Predicted change in Energy=-1.747971D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532243 2.170076 -1.421808 2 1 0 2.423298 1.851591 -0.914949 3 1 0 1.349312 1.681077 -2.357775 4 6 0 0.997225 3.415623 -1.175787 5 1 0 1.480652 4.077792 -0.482026 6 1 0 0.405191 3.911914 -1.917775 7 6 0 -1.424772 2.249174 -0.507589 8 1 0 -2.321595 2.541126 -1.020150 9 6 0 -0.899535 0.982282 -0.718642 10 1 0 -1.426646 0.316662 -1.372311 11 6 0 -0.702945 3.243868 0.100318 12 1 0 -0.046203 3.034694 0.923983 13 6 0 0.371693 0.662712 -0.305760 14 1 0 0.794992 1.106035 0.568192 15 8 0 1.013907 -0.530172 -0.569069 16 8 0 -1.212908 4.548721 0.082504 17 6 0 0.495170 -1.413185 -1.576424 18 1 0 -0.445264 -1.850029 -1.264532 19 1 0 0.350920 -0.899560 -2.519477 20 1 0 1.232521 -2.190408 -1.694691 21 6 0 -1.775712 5.004949 1.331723 22 1 0 -2.661563 4.434381 1.584759 23 1 0 -1.056701 4.915648 2.139314 24 1 0 -2.033243 6.042824 1.191803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073460 0.000000 3 H 1.071735 1.806727 0.000000 4 C 1.377737 2.132584 2.128312 0.000000 5 H 2.127260 2.456008 3.046297 1.073999 0.000000 6 H 2.133127 3.053416 2.462032 1.071147 1.801529 7 C 3.096125 3.889943 3.382524 2.770047 3.433072 8 H 3.892438 4.795887 4.000560 3.435627 4.136182 9 C 2.796219 3.440269 2.869214 3.118947 3.911964 10 H 3.491792 4.169802 3.246338 3.939205 4.836434 11 C 2.909633 3.569677 3.563186 2.132727 2.408869 12 H 2.956652 3.298460 3.814404 2.375475 2.322972 13 C 2.205580 2.448188 2.490697 2.954108 3.594945 14 H 2.373989 2.325283 3.033022 2.901130 3.225590 15 O 2.878745 2.789052 2.863842 3.992203 4.632361 16 O 3.931509 4.635884 4.554483 2.784223 2.792084 17 C 3.733521 3.848894 3.303714 4.871340 5.685042 18 H 4.482914 4.696046 4.109063 5.460380 6.281762 19 H 3.467429 3.799748 2.771754 4.565525 5.495592 20 H 4.379282 4.285289 3.929595 5.634910 6.389246 21 C 5.153737 5.711644 5.867392 4.062356 3.840990 22 H 5.635116 6.226970 6.261899 4.695233 4.642919 23 H 5.188679 5.552240 6.039467 4.178347 3.743205 24 H 5.877230 6.470363 6.562470 4.657403 4.360104 6 7 8 9 10 6 H 0.000000 7 C 2.846418 0.000000 8 H 3.181219 1.073427 0.000000 9 C 3.423883 1.387599 2.131467 0.000000 10 H 4.071732 2.117156 2.423467 1.071531 0.000000 11 C 2.397280 1.371131 2.090292 2.413320 3.355728 12 H 3.008132 2.137029 3.033261 2.763835 3.816580 13 C 3.627262 2.405178 3.360445 1.374270 2.119270 14 H 3.768943 2.718717 3.780930 2.131356 3.053578 15 O 4.682059 3.698067 4.556525 2.443594 2.705296 16 O 2.650450 2.383488 2.544695 3.668722 4.480234 17 C 5.336787 4.271002 4.886735 2.901595 2.593725 18 H 5.860887 4.282040 4.781483 2.919991 2.381024 19 H 4.849255 4.137064 4.607455 2.889287 2.440272 20 H 6.162190 5.308512 5.956018 3.945162 3.668855 21 C 4.063286 3.331744 3.449596 4.599296 5.423438 22 H 4.684623 3.268440 3.238139 4.508590 5.217748 23 H 4.427706 3.775137 4.149762 4.864564 5.798193 24 H 4.489567 4.201184 4.151840 5.526678 6.303298 11 12 13 14 15 11 C 0.000000 12 H 1.074006 0.000000 13 C 2.825263 2.704293 0.000000 14 H 2.651990 2.133992 1.067478 0.000000 15 O 4.199886 4.007656 1.380125 2.004610 0.000000 16 O 1.401079 2.088437 4.214591 4.014928 5.583763 17 C 5.092650 5.131154 2.437043 3.322008 1.436511 18 H 5.279868 5.367436 2.810789 3.692618 2.086833 19 H 5.014175 5.243422 2.709551 3.708546 2.092867 20 H 6.041477 5.982832 3.287925 4.022264 2.017721 21 C 2.401789 2.653179 5.113484 4.732127 6.483251 22 H 2.730764 3.039056 5.196171 4.905005 6.541777 23 H 2.660357 2.456853 5.109419 4.517781 6.424929 24 H 3.285603 3.615094 6.080462 5.723608 7.455875 16 17 18 19 20 16 O 0.000000 17 C 6.419805 0.000000 18 H 6.583904 1.082833 0.000000 19 H 6.236957 1.083498 1.764140 0.000000 20 H 7.386095 1.077845 1.765179 1.767422 0.000000 21 C 1.444105 7.403152 7.449923 7.363255 8.365512 22 H 2.090082 7.358809 7.247362 7.373651 8.355029 23 H 2.095114 7.501276 7.598317 7.583032 8.392626 24 H 2.033675 8.345539 8.417386 8.225237 9.315748 21 22 23 24 21 C 0.000000 22 H 1.083654 0.000000 23 H 1.084968 1.764860 0.000000 24 H 1.078464 1.770957 1.766900 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749377 1.784598 0.137329 2 1 0 -1.183351 2.218192 -0.743568 3 1 0 -1.406096 1.734062 0.982777 4 6 0 0.615897 1.798808 0.321672 5 1 0 1.250119 2.257233 -0.413911 6 1 0 1.034152 1.771509 1.307407 7 6 0 0.610745 -0.955980 0.611977 8 1 0 1.021369 -1.404042 1.496779 9 6 0 -0.759528 -0.999449 0.397752 10 1 0 -1.369682 -1.509337 1.116018 11 6 0 1.432932 -0.124634 -0.104175 12 1 0 1.272638 0.054402 -1.150951 13 6 0 -1.353129 -0.217484 -0.563907 14 1 0 -0.838125 0.034556 -1.464326 15 8 0 -2.713519 -0.113458 -0.771904 16 8 0 2.762150 0.025276 0.312632 17 6 0 -3.627346 -0.592014 0.227830 18 1 0 -3.599113 -1.672327 0.296051 19 1 0 -3.408035 -0.170408 1.201544 20 1 0 -4.606635 -0.276131 -0.093045 21 6 0 3.740149 -0.666212 -0.494090 22 1 0 3.612920 -1.739499 -0.415518 23 1 0 3.660240 -0.377503 -1.536883 24 1 0 4.708498 -0.381042 -0.114533 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8371544 0.6459937 0.5749921 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.2590149237 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102181698 A.U. after 11 cycles Convg = 0.6663D-08 -V/T = 2.0025 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 -0.000125148 -0.000247060 -0.000020390 2 1 0.000021478 0.000092998 0.000000063 3 1 -0.000077721 -0.000000616 0.000019962 4 6 -0.000242763 -0.000363473 -0.000245341 5 1 0.000065803 -0.000030696 -0.000018905 6 1 0.000019189 0.000058340 0.000027168 7 6 0.000198150 0.000063161 -0.000349472 8 1 0.000420992 -0.000434580 -0.000111270 9 6 -0.000054416 -0.000178708 0.000220727 10 1 -0.000074450 0.000001730 0.000080889 11 6 -0.001284736 -0.001000250 -0.000522610 12 1 0.000263733 0.000352730 -0.000124660 13 6 -0.000125452 0.001045868 -0.000011963 14 1 0.000170491 -0.000120756 0.000051291 15 8 -0.000140408 -0.000695886 0.000005550 16 8 0.001104030 0.000442801 0.001216371 17 6 -0.000064077 0.000195588 -0.000251095 18 1 0.000025166 -0.000050531 -0.000020889 19 1 0.000481718 0.000166516 0.000088253 20 1 -0.000016734 -0.000006765 -0.000013974 21 6 -0.000803504 0.000166685 -0.000127987 22 1 0.000312458 0.000423577 0.000200597 23 1 0.000052691 0.000155184 -0.000035169 24 1 -0.000126489 -0.000035856 -0.000057145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284736 RMS 0.000374808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002505637 RMS 0.000294185 Search for a saddle point. Step number 39 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07066 -0.00020 0.00235 0.00252 0.00455 Eigenvalues --- 0.00823 0.01402 0.01816 0.01914 0.02058 Eigenvalues --- 0.02249 0.02388 0.02590 0.02958 0.03605 Eigenvalues --- 0.03894 0.04259 0.04599 0.04998 0.05509 Eigenvalues --- 0.05940 0.06137 0.06321 0.07115 0.07205 Eigenvalues --- 0.07669 0.08785 0.09645 0.10569 0.10868 Eigenvalues --- 0.10923 0.11366 0.12461 0.12932 0.14294 Eigenvalues --- 0.15032 0.15129 0.16157 0.17153 0.19051 Eigenvalues --- 0.19952 0.22186 0.24279 0.31528 0.34009 Eigenvalues --- 0.35684 0.36867 0.38455 0.38986 0.39520 Eigenvalues --- 0.39857 0.40000 0.40091 0.40253 0.40315 Eigenvalues --- 0.40512 0.40554 0.40668 0.40798 0.41143 Eigenvalues --- 0.42342 0.43754 0.48685 0.51453 0.52373 Eigenvalues --- 1.05291 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65484 -0.54512 0.16098 0.14377 -0.14171 D2 R3 D59 D4 D10 1 -0.12627 0.12284 -0.11477 0.11076 0.10950 RFO step: Lambda0=9.351188456D-09 Lambda=-3.54403836D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08921959 RMS(Int)= 0.01584564 Iteration 2 RMS(Cart)= 0.02482390 RMS(Int)= 0.00276516 Iteration 3 RMS(Cart)= 0.00047512 RMS(Int)= 0.00273113 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00273113 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00273113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02855 -0.00001 0.00000 -0.00122 -0.00122 2.02732 R2 2.02529 0.00000 0.00000 -0.00015 -0.00015 2.02513 R3 2.60355 -0.00021 0.00000 -0.00514 -0.00655 2.59699 R4 4.16794 -0.00014 0.00000 -0.02382 -0.02931 4.13863 R5 6.55249 -0.00030 0.00000 -0.12243 -0.12469 6.42780 R6 2.02956 0.00000 0.00000 0.00127 0.00127 2.03083 R7 2.02417 0.00000 0.00000 -0.00058 -0.00058 2.02360 R8 4.03027 0.00006 0.00000 0.00840 0.01066 4.04093 R9 2.02848 -0.00042 0.00000 0.00021 0.00021 2.02869 R10 2.62218 0.00001 0.00000 0.00172 0.00312 2.62530 R11 2.59106 0.00027 0.00000 -0.00769 -0.00508 2.58598 R12 2.02490 -0.00001 0.00000 -0.00085 -0.00085 2.02405 R13 2.59699 -0.00013 0.00000 -0.00035 -0.00151 2.59549 R14 2.02958 0.00000 0.00000 -0.00074 -0.00074 2.02884 R15 2.64766 0.00086 0.00000 -0.00605 -0.00605 2.64160 R16 2.01724 0.00006 0.00000 0.00188 0.00188 2.01912 R17 2.60806 0.00058 0.00000 0.02828 0.02837 2.63642 R18 2.71461 0.00006 0.00000 -0.00148 0.00332 2.71793 R19 2.72896 0.00043 0.00000 -0.00247 -0.00247 2.72649 R20 2.04626 -0.00001 0.00000 0.00015 0.00015 2.04641 R21 2.04751 -0.00009 0.00000 -0.00383 0.00158 2.04910 R22 2.03683 -0.00001 0.00000 0.00039 0.00039 2.03723 R23 2.04781 -0.00043 0.00000 -0.00087 -0.00087 2.04694 R24 2.05029 0.00000 0.00000 0.00020 0.00020 2.05049 R25 2.03800 0.00000 0.00000 -0.00012 -0.00012 2.03788 A1 2.00278 0.00001 0.00000 0.00951 0.01032 2.01309 A2 2.10163 -0.00003 0.00000 0.00554 0.00643 2.10806 A3 1.56588 0.00003 0.00000 -0.01502 -0.01233 1.55356 A4 1.74124 -0.00002 0.00000 -0.13627 -0.13981 1.60143 A5 2.09689 0.00003 0.00000 -0.01336 -0.01458 2.08230 A6 1.61108 0.00007 0.00000 0.04483 0.03726 1.64834 A7 0.73990 -0.00008 0.00000 0.04457 0.05444 0.79434 A8 1.89987 -0.00010 0.00000 -0.02982 -0.02620 1.87367 A9 2.38120 0.00009 0.00000 0.12836 0.13131 2.51251 A10 0.89681 0.00018 0.00000 0.04484 0.04712 0.94393 A11 2.09202 -0.00013 0.00000 -0.00603 -0.00650 2.08553 A12 2.10576 0.00008 0.00000 0.01713 0.01864 2.12440 A13 1.92155 0.00029 0.00000 0.02020 0.01185 1.93340 A14 1.99389 0.00002 0.00000 -0.00927 -0.00960 1.98428 A15 1.59277 -0.00010 0.00000 0.01448 0.01900 1.61177 A16 1.58197 -0.00013 0.00000 -0.04227 -0.03937 1.54261 A17 2.08511 -0.00048 0.00000 0.00325 0.00235 2.08746 A18 2.04230 0.00036 0.00000 0.00514 0.00362 2.04592 A19 2.13000 0.00011 0.00000 -0.01040 -0.00844 2.12156 A20 2.06432 -0.00008 0.00000 0.00132 0.00138 2.06570 A21 2.11385 0.00007 0.00000 -0.00595 -0.00769 2.10616 A22 2.08733 0.00000 0.00000 0.00375 0.00513 2.09246 A23 1.78525 -0.00036 0.00000 0.01013 0.00823 1.79348 A24 1.55789 0.00004 0.00000 -0.02597 -0.02562 1.53227 A25 1.77986 -0.00040 0.00000 0.00038 0.00163 1.78149 A26 2.11840 -0.00004 0.00000 0.01690 0.01792 2.13632 A27 2.06960 0.00080 0.00000 -0.00518 -0.00578 2.06382 A28 1.99732 -0.00047 0.00000 -0.00465 -0.00492 1.99239 A29 1.74750 -0.00004 0.00000 -0.01508 -0.01718 1.73032 A30 1.49251 0.00010 0.00000 0.02362 0.02510 1.51760 A31 1.82277 -0.00005 0.00000 0.00936 0.00650 1.82928 A32 2.11321 0.00004 0.00000 0.00446 0.00332 2.11654 A33 2.18231 -0.00005 0.00000 -0.00762 -0.00655 2.17576 A34 1.90777 0.00002 0.00000 -0.00214 -0.00058 1.90719 A35 2.09099 0.00009 0.00000 0.00379 0.00242 2.09341 A36 2.00985 0.00251 0.00000 0.01275 0.01275 2.02260 A37 1.93866 0.00005 0.00000 0.00918 0.01121 1.94987 A38 1.94662 -0.00001 0.00000 -0.01247 -0.01351 1.93311 A39 1.84747 0.00000 0.00000 -0.00075 -0.00237 1.84510 A40 1.90320 -0.00002 0.00000 0.01302 0.01262 1.91582 A41 1.91222 -0.00003 0.00000 -0.00329 -0.00326 1.90896 A42 1.91495 0.00001 0.00000 -0.00639 -0.00550 1.90945 A43 1.66973 0.00013 0.00000 0.03897 0.03139 1.70111 A44 1.93289 0.00059 0.00000 0.00206 0.00206 1.93496 A45 1.93866 -0.00007 0.00000 0.00052 0.00052 1.93918 A46 1.85966 -0.00016 0.00000 -0.00074 -0.00074 1.85892 A47 1.90138 -0.00009 0.00000 0.00136 0.00136 1.90273 A48 1.91962 -0.00022 0.00000 -0.00136 -0.00136 1.91826 A49 1.91137 -0.00005 0.00000 -0.00197 -0.00197 1.90940 D1 0.01350 0.00003 0.00000 -0.06855 -0.06967 -0.05617 D2 2.68299 -0.00005 0.00000 -0.06661 -0.06606 2.61693 D3 -1.79664 0.00003 0.00000 -0.09747 -0.09843 -1.89507 D4 -2.68230 0.00002 0.00000 -0.07527 -0.07776 -2.76006 D5 -0.01281 -0.00006 0.00000 -0.07333 -0.07415 -0.08696 D6 1.79074 0.00002 0.00000 -0.10419 -0.10652 1.68422 D7 1.77999 -0.00001 0.00000 -0.10459 -0.09948 1.68051 D8 -1.83371 -0.00009 0.00000 -0.10265 -0.09586 -1.92957 D9 -0.03015 -0.00001 0.00000 -0.13352 -0.12824 -0.15839 D10 2.70993 0.00012 0.00000 -0.11506 -0.12111 2.58882 D11 -0.90377 0.00004 0.00000 -0.11312 -0.11750 -1.02127 D12 0.89979 0.00012 0.00000 -0.14399 -0.14988 0.74991 D13 3.04214 -0.00001 0.00000 0.12223 0.12149 -3.11955 D14 0.93387 -0.00007 0.00000 0.11413 0.11458 1.04844 D15 -0.96505 -0.00011 0.00000 0.11050 0.10869 -0.85636 D16 -1.23810 0.00000 0.00000 0.13171 0.13167 -1.10644 D17 2.93681 -0.00006 0.00000 0.12361 0.12475 3.06155 D18 1.03789 -0.00010 0.00000 0.11998 0.11886 1.15675 D19 0.90887 0.00003 0.00000 0.12852 0.12433 1.03320 D20 -1.19941 -0.00003 0.00000 0.12042 0.11742 -1.08199 D21 -3.09832 -0.00007 0.00000 0.11679 0.11153 -2.98679 D22 -1.44738 -0.00010 0.00000 -0.05003 -0.05103 -1.49842 D23 2.72752 -0.00016 0.00000 -0.05814 -0.05795 2.66958 D24 0.82861 -0.00020 0.00000 -0.06177 -0.06383 0.76477 D25 0.80620 0.00015 0.00000 0.24218 0.23979 1.04599 D26 2.83435 0.00022 0.00000 0.39602 0.38913 -3.05971 D27 -1.94904 0.00008 0.00000 0.27097 0.27536 -1.67368 D28 -0.62023 0.00003 0.00000 0.13548 0.13893 -0.48130 D29 -0.85274 0.00011 0.00000 0.10655 0.10497 -0.74777 D30 1.27676 0.00004 0.00000 0.11873 0.11802 1.39477 D31 -3.00196 -0.00047 0.00000 0.10807 0.10739 -2.89457 D32 -2.99207 0.00023 0.00000 0.10142 0.10005 -2.89202 D33 -0.86257 0.00015 0.00000 0.11360 0.11310 -0.74947 D34 1.14190 -0.00035 0.00000 0.10294 0.10247 1.24437 D35 1.29682 0.00022 0.00000 0.11161 0.11078 1.40760 D36 -2.85687 0.00014 0.00000 0.12379 0.12383 -2.73304 D37 -0.85240 -0.00036 0.00000 0.11313 0.11320 -0.73920 D38 -0.03065 -0.00009 0.00000 -0.00953 -0.00773 -0.03838 D39 2.90913 -0.00018 0.00000 -0.01408 -0.01361 2.89552 D40 -2.92300 -0.00010 0.00000 -0.00073 0.00314 -2.91985 D41 0.01678 -0.00020 0.00000 -0.00527 -0.00274 0.01404 D42 -1.87622 0.00009 0.00000 -0.01088 -0.01037 -1.88659 D43 2.71855 0.00029 0.00000 0.00906 0.01015 2.72871 D44 0.06342 -0.00028 0.00000 -0.00595 -0.00549 0.05793 D45 1.02191 -0.00001 0.00000 -0.01967 -0.02112 1.00079 D46 -0.66650 0.00019 0.00000 0.00028 -0.00059 -0.66709 D47 2.96155 -0.00038 0.00000 -0.01473 -0.01624 2.94531 D48 -1.02336 0.00002 0.00000 -0.04025 -0.03856 -1.06192 D49 0.56230 0.00012 0.00000 -0.02061 -0.01872 0.54358 D50 -3.04367 0.00015 0.00000 -0.03561 -0.02913 -3.07280 D51 1.91380 -0.00008 0.00000 -0.04515 -0.04499 1.86881 D52 -2.78373 0.00002 0.00000 -0.02551 -0.02515 -2.80888 D53 -0.10651 0.00005 0.00000 -0.04051 -0.03556 -0.14207 D54 -2.50996 0.00004 0.00000 0.23698 0.23605 -2.27391 D55 1.83061 0.00039 0.00000 0.22664 0.22748 2.05809 D56 -0.85715 -0.00022 0.00000 0.20673 0.20681 -0.65034 D57 -1.72774 0.00030 0.00000 0.05270 0.05752 -1.67022 D58 0.25699 0.00017 0.00000 0.03599 0.03618 0.29316 D59 2.98002 0.00021 0.00000 0.02419 0.02795 3.00797 D60 -1.20562 -0.00006 0.00000 0.12109 0.11939 -1.08623 D61 0.92145 -0.00006 0.00000 0.13553 0.13395 1.05540 D62 3.00330 -0.00005 0.00000 0.12055 0.11871 3.12201 D63 -1.14922 0.00011 0.00000 -0.01969 -0.01969 -1.16892 D64 0.96606 0.00035 0.00000 -0.01621 -0.01621 0.94985 D65 3.04664 0.00014 0.00000 -0.01875 -0.01875 3.02788 D66 0.02143 -0.00003 0.00000 -0.11964 -0.12368 -0.10224 D67 2.16886 0.00001 0.00000 -0.10731 -0.10983 2.05904 D68 -2.01991 -0.00003 0.00000 -0.10721 -0.10944 -2.12935 Item Value Threshold Converged? Maximum Force 0.002506 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.487001 0.001800 NO RMS Displacement 0.106115 0.001200 NO Predicted change in Energy=-3.555085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462293 2.171325 -1.443132 2 1 0 2.368680 1.802427 -1.003470 3 1 0 1.213516 1.755043 -2.398779 4 6 0 0.962591 3.403391 -1.095388 5 1 0 1.458604 3.980510 -0.336557 6 1 0 0.394693 3.995324 -1.783726 7 6 0 -1.486662 2.201785 -0.552215 8 1 0 -2.367297 2.483277 -1.097857 9 6 0 -0.921169 0.950039 -0.760446 10 1 0 -1.405580 0.279852 -1.441189 11 6 0 -0.804110 3.197852 0.091679 12 1 0 -0.166057 3.006694 0.933697 13 6 0 0.344598 0.668863 -0.307451 14 1 0 0.732982 1.129661 0.574849 15 8 0 1.021920 -0.528888 -0.537734 16 8 0 -1.332283 4.491621 0.056254 17 6 0 0.572952 -1.419806 -1.573737 18 1 0 -0.429253 -1.783149 -1.383299 19 1 0 0.608630 -0.932557 -2.541776 20 1 0 1.261782 -2.249039 -1.564553 21 6 0 -1.693792 5.059571 1.332346 22 1 0 -2.530228 4.527190 1.768533 23 1 0 -0.857718 5.031641 2.023418 24 1 0 -1.969053 6.085167 1.144369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072812 0.000000 3 H 1.071654 1.812053 0.000000 4 C 1.374269 2.132749 2.116328 0.000000 5 H 2.120772 2.452969 3.043934 1.074672 0.000000 6 H 2.140736 3.051922 2.463255 1.070842 1.796225 7 C 3.080746 3.902151 3.301566 2.781679 3.447458 8 H 3.857756 4.785597 3.878781 3.454674 4.178373 9 C 2.763781 3.407158 2.808744 3.111217 3.876435 10 H 3.435457 4.093271 3.154811 3.935011 4.808184 11 C 2.923352 3.634991 3.514953 2.138366 2.432245 12 H 2.999780 3.409951 3.817755 2.355504 2.280655 13 C 2.190069 2.422048 2.511664 2.912113 3.494118 14 H 2.385206 2.370488 3.076440 2.830594 3.079696 15 O 2.881808 2.732343 2.952378 3.972066 4.534957 16 O 3.929578 4.695946 4.471816 2.788722 2.864365 17 C 3.701919 3.732644 3.342257 4.862496 5.610562 18 H 4.383992 4.563886 4.030967 5.377762 6.154628 19 H 3.401446 3.597818 2.758537 4.584514 5.451942 20 H 4.426575 4.237265 4.090347 5.679753 6.352480 21 C 5.099619 5.706899 5.770064 3.961464 3.726555 22 H 5.639602 6.253610 6.250353 4.654541 4.543242 23 H 5.057749 5.477182 5.880640 3.961272 3.469828 24 H 5.812697 6.463049 6.436817 4.561027 4.286205 6 7 8 9 10 6 H 0.000000 7 C 2.876265 0.000000 8 H 3.222621 1.073536 0.000000 9 C 3.471650 1.389248 2.134467 0.000000 10 H 4.142831 2.119121 2.428551 1.071082 0.000000 11 C 2.364368 1.368440 2.090256 2.406758 3.350549 12 H 2.945542 2.144718 3.040828 2.769502 3.822587 13 C 3.639676 2.400682 3.357263 1.373474 2.121277 14 H 3.726841 2.710451 3.773850 2.133422 3.059417 15 O 4.734385 3.708068 4.568770 2.452024 2.713493 16 O 2.571824 2.374324 2.537059 3.657706 4.470649 17 C 5.422131 4.289689 4.909743 2.917191 2.611703 18 H 5.850640 4.205772 4.694665 2.846094 2.283099 19 H 4.990433 4.262945 4.754888 3.009583 2.595817 20 H 6.308087 5.328096 5.981875 3.955498 3.677679 21 C 3.899268 3.429492 3.605106 4.676000 5.533650 22 H 4.632125 3.447087 3.524247 4.666992 5.441235 23 H 4.139665 3.877827 4.302946 4.940991 5.906197 24 H 4.304471 4.265179 4.261430 5.576371 6.379992 11 12 13 14 15 11 C 0.000000 12 H 1.073614 0.000000 13 C 2.806176 2.695677 0.000000 14 H 2.621740 2.111941 1.068471 0.000000 15 O 4.197516 4.009581 1.395135 2.017947 0.000000 16 O 1.397876 2.082065 4.190190 3.979577 5.576791 17 C 5.098302 5.140746 2.453195 3.337936 1.438266 18 H 5.208307 5.327321 2.787231 3.697242 2.096200 19 H 5.098157 5.310061 2.761606 3.739192 2.085651 20 H 6.056372 5.991888 3.306915 4.033893 2.017626 21 C 2.407651 2.589826 5.110997 4.680515 6.488695 22 H 2.749265 2.932263 5.240327 4.859694 6.595495 23 H 2.664070 2.401311 5.090417 4.455797 6.404063 24 H 3.286614 3.573817 6.066062 5.672951 7.451249 16 17 18 19 20 16 O 0.000000 17 C 6.421196 0.000000 18 H 6.500809 1.082912 0.000000 19 H 6.319699 1.084336 1.772788 0.000000 20 H 7.402208 1.078054 1.763379 1.764851 0.000000 21 C 1.442798 7.454245 7.469713 7.497704 8.399002 22 H 2.090033 7.494482 7.359927 7.631516 8.450212 23 H 2.094414 7.523796 7.630903 7.652635 8.388929 24 H 2.031959 8.377022 8.406574 8.335499 9.339997 21 22 23 24 21 C 0.000000 22 H 1.083196 0.000000 23 H 1.085072 1.765426 0.000000 24 H 1.078401 1.769686 1.765703 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731721 1.746908 0.230468 2 1 0 -1.239796 2.216477 -0.589466 3 1 0 -1.304354 1.652459 1.131364 4 6 0 0.640620 1.751677 0.303068 5 1 0 1.211252 2.186147 -0.497266 6 1 0 1.154754 1.742406 1.242368 7 6 0 0.583468 -1.009819 0.632624 8 1 0 0.972968 -1.462678 1.524638 9 6 0 -0.786935 -1.010831 0.404583 10 1 0 -1.420667 -1.500169 1.116025 11 6 0 1.427126 -0.199941 -0.077986 12 1 0 1.291250 -0.004966 -1.124967 13 6 0 -1.337221 -0.203440 -0.560681 14 1 0 -0.795438 0.051159 -1.445713 15 8 0 -2.704957 -0.079597 -0.806375 16 8 0 2.748347 -0.073463 0.360689 17 6 0 -3.654382 -0.524550 0.178114 18 1 0 -3.573362 -1.588886 0.360662 19 1 0 -3.526316 0.017871 1.108255 20 1 0 -4.626334 -0.305240 -0.233481 21 6 0 3.763420 -0.528618 -0.558076 22 1 0 3.711238 -1.602539 -0.689552 23 1 0 3.658532 -0.048438 -1.525447 24 1 0 4.712906 -0.257437 -0.124617 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8969978 0.6408915 0.5767396 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.4295868307 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.101360416 A.U. after 14 cycles Convg = 0.4750D-08 -V/T = 2.0025 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 -0.000996409 -0.001052871 0.000006859 2 1 -0.000261330 -0.000638913 0.000405917 3 1 0.001366867 -0.000866563 -0.000205357 4 6 -0.000026688 0.005179140 0.000402171 5 1 0.001053927 0.000111643 -0.000382807 6 1 -0.000175769 -0.001240605 -0.000949355 7 6 0.001326804 -0.002897141 -0.002124782 8 1 0.000539686 -0.000259712 0.000782151 9 6 -0.001141752 0.001416941 0.001405939 10 1 -0.000040920 -0.000392311 0.000406261 11 6 -0.001287722 0.002459928 0.001838004 12 1 -0.000718842 -0.001616930 -0.000067070 13 6 0.003443424 -0.009452289 -0.004599623 14 1 0.000513367 -0.001430082 -0.000733144 15 8 -0.004256153 0.006002663 0.003327786 16 8 0.000686935 0.002204134 0.001092946 17 6 0.001784654 0.002729019 -0.000396232 18 1 0.000489952 0.000426006 -0.000105968 19 1 -0.001845226 -0.000826716 0.000233688 20 1 0.000210849 0.000064447 0.000204990 21 6 -0.000660512 -0.000100254 -0.000703047 22 1 0.000074997 0.000261353 0.000270059 23 1 0.000057438 0.000026220 -0.000039428 24 1 -0.000137576 -0.000107108 -0.000069957 ------------------------------------------------------------------- Cartesian Forces: Max 0.009452289 RMS 0.001990036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008486032 RMS 0.001036532 Search for a saddle point. Step number 40 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07075 0.00102 0.00236 0.00265 0.00457 Eigenvalues --- 0.00821 0.01403 0.01813 0.01889 0.02044 Eigenvalues --- 0.02240 0.02378 0.02586 0.02952 0.03598 Eigenvalues --- 0.03893 0.04249 0.04607 0.04971 0.05530 Eigenvalues --- 0.05910 0.06075 0.06309 0.07091 0.07176 Eigenvalues --- 0.07669 0.08772 0.09634 0.10567 0.10866 Eigenvalues --- 0.10884 0.11304 0.12471 0.12885 0.14284 Eigenvalues --- 0.15027 0.15119 0.16154 0.17080 0.19105 Eigenvalues --- 0.19964 0.22187 0.24280 0.31529 0.34179 Eigenvalues --- 0.35781 0.37105 0.38451 0.38985 0.39519 Eigenvalues --- 0.39856 0.40001 0.40093 0.40252 0.40316 Eigenvalues --- 0.40511 0.40550 0.40669 0.40797 0.41151 Eigenvalues --- 0.42341 0.43743 0.48702 0.51402 0.52283 Eigenvalues --- 1.05294 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.65621 -0.54350 0.16057 -0.14353 0.14227 D2 R3 D59 D10 D4 1 -0.12753 0.12310 -0.11513 0.11430 0.10829 RFO step: Lambda0=4.828520975D-06 Lambda=-1.23361146D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04612221 RMS(Int)= 0.00145118 Iteration 2 RMS(Cart)= 0.00203915 RMS(Int)= 0.00045577 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00045577 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02732 0.00017 0.00000 0.00097 0.00097 2.02829 R2 2.02513 0.00020 0.00000 0.00056 0.00056 2.02569 R3 2.59699 0.00337 0.00000 0.00807 0.00784 2.60483 R4 4.13863 0.00106 0.00000 0.01596 0.01501 4.15364 R5 6.42780 -0.00078 0.00000 0.03382 0.03344 6.46124 R6 2.03083 0.00028 0.00000 -0.00038 -0.00038 2.03046 R7 2.02360 0.00002 0.00000 0.00020 0.00020 2.02380 R8 4.04093 0.00154 0.00000 0.00534 0.00575 4.04667 R9 2.02869 -0.00091 0.00000 -0.00071 -0.00071 2.02798 R10 2.62530 -0.00002 0.00000 -0.00405 -0.00382 2.62148 R11 2.58598 0.00251 0.00000 0.00548 0.00591 2.59189 R12 2.02405 0.00001 0.00000 0.00103 0.00103 2.02509 R13 2.59549 0.00017 0.00000 0.00315 0.00296 2.59844 R14 2.02884 -0.00019 0.00000 0.00049 0.00049 2.02933 R15 2.64160 0.00209 0.00000 0.00340 0.00340 2.64501 R16 2.01912 -0.00104 0.00000 -0.00195 -0.00195 2.01717 R17 2.63642 -0.00849 0.00000 -0.03134 -0.03117 2.60525 R18 2.71793 -0.00126 0.00000 -0.00551 -0.00477 2.71316 R19 2.72649 -0.00028 0.00000 0.00014 0.00014 2.72663 R20 2.04641 -0.00062 0.00000 -0.00081 -0.00081 2.04559 R21 2.04910 -0.00127 0.00000 -0.00347 -0.00265 2.04645 R22 2.03723 0.00009 0.00000 -0.00020 -0.00020 2.03703 R23 2.04694 -0.00008 0.00000 0.00074 0.00074 2.04768 R24 2.05049 0.00002 0.00000 -0.00007 -0.00007 2.05042 R25 2.03788 -0.00005 0.00000 0.00000 0.00000 2.03789 A1 2.01309 -0.00037 0.00000 -0.00914 -0.00902 2.00407 A2 2.10806 0.00009 0.00000 -0.00010 0.00008 2.10814 A3 1.55356 -0.00081 0.00000 -0.00440 -0.00411 1.54944 A4 1.60143 -0.00019 0.00000 0.04725 0.04664 1.64807 A5 2.08230 0.00023 0.00000 0.00704 0.00674 2.08905 A6 1.64834 -0.00077 0.00000 -0.01273 -0.01412 1.63422 A7 0.79434 -0.00012 0.00000 -0.02505 -0.02374 0.77060 A8 1.87367 0.00152 0.00000 0.01950 0.02040 1.89407 A9 2.51251 0.00015 0.00000 -0.04429 -0.04381 2.46871 A10 0.94393 -0.00112 0.00000 -0.02100 -0.02056 0.92337 A11 2.08553 0.00015 0.00000 0.00114 0.00112 2.08664 A12 2.12440 -0.00093 0.00000 -0.01668 -0.01647 2.10793 A13 1.93340 -0.00096 0.00000 -0.00791 -0.00914 1.92426 A14 1.98428 0.00062 0.00000 0.01265 0.01253 1.99681 A15 1.61177 0.00068 0.00000 0.00233 0.00298 1.61476 A16 1.54261 0.00085 0.00000 0.01543 0.01582 1.55842 A17 2.08746 -0.00075 0.00000 -0.00165 -0.00184 2.08562 A18 2.04592 -0.00079 0.00000 -0.00531 -0.00560 2.04032 A19 2.12156 0.00165 0.00000 0.01090 0.01118 2.13274 A20 2.06570 -0.00009 0.00000 -0.00152 -0.00150 2.06421 A21 2.10616 0.00065 0.00000 0.00855 0.00825 2.11440 A22 2.09246 -0.00057 0.00000 -0.00667 -0.00644 2.08602 A23 1.79348 -0.00105 0.00000 -0.00345 -0.00360 1.78988 A24 1.53227 0.00098 0.00000 0.01664 0.01669 1.54895 A25 1.78149 -0.00029 0.00000 0.00039 0.00049 1.78198 A26 2.13632 -0.00141 0.00000 -0.01810 -0.01798 2.11834 A27 2.06382 0.00128 0.00000 0.00248 0.00237 2.06619 A28 1.99239 0.00024 0.00000 0.00955 0.00946 2.00185 A29 1.73032 -0.00079 0.00000 0.00586 0.00540 1.73573 A30 1.51760 -0.00013 0.00000 -0.01603 -0.01571 1.50189 A31 1.82928 0.00095 0.00000 0.00210 0.00151 1.83078 A32 2.11654 -0.00008 0.00000 -0.00502 -0.00521 2.11132 A33 2.17576 0.00109 0.00000 0.00942 0.00963 2.18539 A34 1.90719 -0.00109 0.00000 -0.00264 -0.00241 1.90478 A35 2.09341 -0.00018 0.00000 -0.00046 -0.00078 2.09263 A36 2.02260 0.00179 0.00000 -0.00494 -0.00494 2.01766 A37 1.94987 -0.00084 0.00000 -0.00778 -0.00748 1.94239 A38 1.93311 0.00174 0.00000 0.01035 0.00994 1.94306 A39 1.84510 -0.00035 0.00000 0.00121 0.00108 1.84618 A40 1.91582 -0.00064 0.00000 -0.00869 -0.00870 1.90712 A41 1.90896 0.00021 0.00000 0.00185 0.00185 1.91081 A42 1.90945 -0.00010 0.00000 0.00367 0.00386 1.91331 A43 1.70111 -0.00154 0.00000 -0.00950 -0.01103 1.69008 A44 1.93496 0.00060 0.00000 -0.00001 -0.00001 1.93495 A45 1.93918 -0.00014 0.00000 -0.00024 -0.00024 1.93894 A46 1.85892 -0.00019 0.00000 0.00016 0.00016 1.85908 A47 1.90273 -0.00013 0.00000 -0.00081 -0.00081 1.90193 A48 1.91826 -0.00021 0.00000 -0.00008 -0.00008 1.91818 A49 1.90940 0.00005 0.00000 0.00102 0.00102 1.91042 D1 -0.05617 0.00028 0.00000 0.02981 0.02963 -0.02654 D2 2.61693 0.00006 0.00000 0.02603 0.02608 2.64301 D3 -1.89507 0.00000 0.00000 0.03168 0.03153 -1.86354 D4 -2.76006 0.00048 0.00000 0.03774 0.03752 -2.72255 D5 -0.08696 0.00026 0.00000 0.03396 0.03397 -0.05299 D6 1.68422 0.00020 0.00000 0.03962 0.03942 1.72364 D7 1.68051 0.00031 0.00000 0.03712 0.03802 1.71854 D8 -1.92957 0.00009 0.00000 0.03335 0.03448 -1.89509 D9 -0.15839 0.00003 0.00000 0.03900 0.03993 -0.11847 D10 2.58882 0.00044 0.00000 0.05787 0.05673 2.64555 D11 -1.02127 0.00022 0.00000 0.05409 0.05319 -0.96808 D12 0.74991 0.00016 0.00000 0.05974 0.05863 0.80855 D13 -3.11955 -0.00050 0.00000 -0.04634 -0.04654 3.11710 D14 1.04844 -0.00037 0.00000 -0.03896 -0.03897 1.00947 D15 -0.85636 0.00076 0.00000 -0.03211 -0.03244 -0.88880 D16 -1.10644 -0.00094 0.00000 -0.05609 -0.05603 -1.16247 D17 3.06155 -0.00081 0.00000 -0.04870 -0.04847 3.01309 D18 1.15675 0.00031 0.00000 -0.04185 -0.04194 1.11482 D19 1.03320 -0.00057 0.00000 -0.04809 -0.04878 0.98442 D20 -1.08199 -0.00044 0.00000 -0.04070 -0.04122 -1.12321 D21 -2.98679 0.00068 0.00000 -0.03385 -0.03469 -3.02148 D22 -1.49842 -0.00008 0.00000 0.01639 0.01632 -1.48209 D23 2.66958 0.00005 0.00000 0.02377 0.02389 2.69346 D24 0.76477 0.00118 0.00000 0.03062 0.03042 0.79519 D25 1.04599 -0.00034 0.00000 -0.10078 -0.10097 0.94502 D26 -3.05971 -0.00060 0.00000 -0.15424 -0.15519 3.06829 D27 -1.67368 -0.00050 0.00000 -0.12334 -0.12243 -1.79611 D28 -0.48130 0.00060 0.00000 -0.05970 -0.05897 -0.54027 D29 -0.74777 0.00113 0.00000 -0.02522 -0.02545 -0.77322 D30 1.39477 -0.00019 0.00000 -0.04014 -0.04024 1.35453 D31 -2.89457 0.00026 0.00000 -0.02673 -0.02682 -2.92139 D32 -2.89202 0.00091 0.00000 -0.02527 -0.02543 -2.91745 D33 -0.74947 -0.00040 0.00000 -0.04019 -0.04022 -0.78969 D34 1.24437 0.00004 0.00000 -0.02678 -0.02680 1.21757 D35 1.40760 0.00027 0.00000 -0.03840 -0.03855 1.36905 D36 -2.73304 -0.00104 0.00000 -0.05332 -0.05334 -2.78638 D37 -0.73920 -0.00060 0.00000 -0.03991 -0.03992 -0.77912 D38 -0.03838 0.00005 0.00000 0.00485 0.00516 -0.03322 D39 2.89552 -0.00008 0.00000 0.00596 0.00606 2.90157 D40 -2.91985 -0.00036 0.00000 -0.01212 -0.01155 -2.93140 D41 0.01404 -0.00050 0.00000 -0.01102 -0.01065 0.00339 D42 -1.88659 -0.00010 0.00000 -0.00724 -0.00714 -1.89373 D43 2.72871 -0.00020 0.00000 -0.02002 -0.01983 2.70888 D44 0.05793 -0.00058 0.00000 -0.00793 -0.00786 0.05007 D45 1.00079 0.00030 0.00000 0.00980 0.00961 1.01041 D46 -0.66709 0.00020 0.00000 -0.00298 -0.00307 -0.67017 D47 2.94531 -0.00018 0.00000 0.00911 0.00889 2.95420 D48 -1.06192 0.00089 0.00000 0.02854 0.02876 -1.03316 D49 0.54358 0.00023 0.00000 0.01224 0.01253 0.55612 D50 -3.07280 -0.00025 0.00000 0.01612 0.01719 -3.05561 D51 1.86881 0.00081 0.00000 0.03031 0.03028 1.89908 D52 -2.80888 0.00015 0.00000 0.01401 0.01406 -2.79482 D53 -0.14207 -0.00033 0.00000 0.01789 0.01871 -0.12336 D54 -2.27391 -0.00088 0.00000 -0.09984 -0.09996 -2.37387 D55 2.05809 0.00003 0.00000 -0.09700 -0.09696 1.96113 D56 -0.65034 0.00015 0.00000 -0.07873 -0.07866 -0.72900 D57 -1.67022 -0.00008 0.00000 -0.01732 -0.01643 -1.68665 D58 0.29316 0.00030 0.00000 -0.00226 -0.00220 0.29096 D59 3.00797 0.00002 0.00000 0.00021 0.00088 3.00885 D60 -1.08623 -0.00009 0.00000 -0.05641 -0.05660 -1.14282 D61 1.05540 -0.00027 0.00000 -0.06567 -0.06600 0.98940 D62 3.12201 0.00032 0.00000 -0.05516 -0.05544 3.06656 D63 -1.16892 0.00009 0.00000 0.01037 0.01037 -1.15855 D64 0.94985 0.00025 0.00000 0.00918 0.00918 0.95902 D65 3.02788 0.00012 0.00000 0.01038 0.01038 3.03826 D66 -0.10224 0.00071 0.00000 0.05929 0.05890 -0.04335 D67 2.05904 0.00038 0.00000 0.05045 0.05011 2.10914 D68 -2.12935 0.00019 0.00000 0.04965 0.04940 -2.07995 Item Value Threshold Converged? Maximum Force 0.008486 0.000450 NO RMS Force 0.001037 0.000300 NO Maximum Displacement 0.211899 0.001800 NO RMS Displacement 0.046065 0.001200 NO Predicted change in Energy=-7.142129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489075 2.166984 -1.437316 2 1 0 2.388704 1.804700 -0.977484 3 1 0 1.260609 1.726805 -2.387645 4 6 0 0.988507 3.412404 -1.123640 5 1 0 1.492075 4.017154 -0.392074 6 1 0 0.413494 3.967361 -1.836603 7 6 0 -1.454722 2.220421 -0.529241 8 1 0 -2.345955 2.503827 -1.055606 9 6 0 -0.911827 0.960410 -0.734271 10 1 0 -1.421846 0.289578 -1.396278 11 6 0 -0.759595 3.222380 0.098513 12 1 0 -0.121740 3.019073 0.938163 13 6 0 0.359854 0.656101 -0.308886 14 1 0 0.769775 1.110035 0.565950 15 8 0 1.016448 -0.531571 -0.551708 16 8 0 -1.284554 4.519408 0.063395 17 6 0 0.541900 -1.414521 -1.579600 18 1 0 -0.435736 -1.810827 -1.336834 19 1 0 0.496498 -0.913929 -2.538817 20 1 0 1.255506 -2.221133 -1.625593 21 6 0 -1.738023 5.043003 1.329133 22 1 0 -2.597294 4.490150 1.689919 23 1 0 -0.951112 4.997977 2.074818 24 1 0 -2.010003 6.072005 1.155538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073325 0.000000 3 H 1.071951 1.807544 0.000000 4 C 1.378416 2.136966 2.124381 0.000000 5 H 2.125010 2.457967 3.046568 1.074473 0.000000 6 H 2.134868 3.052317 2.457915 1.070950 1.803463 7 C 3.081136 3.891744 3.327213 2.782714 3.454081 8 H 3.868671 4.786635 3.922422 3.456699 4.178624 9 C 2.777485 3.415477 2.835575 3.126523 3.903783 10 H 3.464072 4.122047 3.200624 3.954259 4.836753 11 C 2.920471 3.616542 3.535386 2.141408 2.437696 12 H 2.993941 3.383302 3.826466 2.374529 2.317346 13 C 2.198013 2.425394 2.505794 2.942147 3.547608 14 H 2.376470 2.342153 3.056967 2.864168 3.144975 15 O 2.879215 2.742724 2.920709 3.985326 4.576309 16 O 3.934342 4.684644 4.503786 2.793083 2.858212 17 C 3.707366 3.759869 3.322259 4.868938 5.640580 18 H 4.420178 4.602024 4.061604 5.418123 6.210828 19 H 3.419143 3.661850 2.753215 4.578422 5.469484 20 H 4.398361 4.232200 4.020816 5.662154 6.363471 21 C 5.132143 5.730355 5.814070 4.013591 3.801112 22 H 5.645805 6.259941 6.256678 4.683547 4.613172 23 H 5.128754 5.537864 5.958678 4.062793 3.607871 24 H 5.849412 6.489090 6.490902 4.610769 4.345350 6 7 8 9 10 6 H 0.000000 7 C 2.872494 0.000000 8 H 3.219696 1.073160 0.000000 9 C 3.466030 1.387228 2.131224 0.000000 10 H 4.133817 2.116835 2.423413 1.071629 0.000000 11 C 2.382396 1.371568 2.089221 2.415204 3.357723 12 H 2.980780 2.137279 3.031126 2.767556 3.819690 13 C 3.647087 2.405898 3.360518 1.375038 2.119249 14 H 3.750135 2.716761 3.778871 2.130902 3.053962 15 O 4.717510 3.698736 4.557774 2.444909 2.707926 16 O 2.607320 2.380234 2.537972 3.666287 4.476713 17 C 5.389545 4.278149 4.895684 2.910017 2.606503 18 H 5.861605 4.235741 4.726972 2.875674 2.321131 19 H 4.932240 4.203547 4.686204 2.958532 2.536507 20 H 6.249078 5.317399 5.968304 3.951456 3.677563 21 C 3.975917 3.391281 3.536096 4.648419 5.488432 22 H 4.666317 3.373694 3.398022 4.601800 5.343323 23 H 4.268903 3.840516 4.238622 4.918787 5.868485 24 H 4.388139 4.240462 4.211165 5.559296 6.347768 11 12 13 14 15 11 C 0.000000 12 H 1.073874 0.000000 13 C 2.829299 2.714904 0.000000 14 H 2.649429 2.139572 1.067440 0.000000 15 O 4.203483 4.015254 1.378638 2.001219 0.000000 16 O 1.399677 2.090062 4.215188 4.012063 5.584385 17 C 5.100079 5.141625 2.436253 3.320947 1.435743 18 H 5.243880 5.348097 2.788436 3.688533 2.088482 19 H 5.063826 5.285841 2.730614 3.716273 2.089293 20 H 6.055164 5.994115 3.288523 4.016899 2.016184 21 C 2.405497 2.619451 5.131190 4.726493 6.496196 22 H 2.741705 2.976168 5.238309 4.901595 6.580403 23 H 2.663682 2.428148 5.123726 4.511566 6.430072 24 H 3.286515 3.596273 6.090384 5.718035 7.461991 16 17 18 19 20 16 O 0.000000 17 C 6.422373 0.000000 18 H 6.538578 1.082481 0.000000 19 H 6.282102 1.082936 1.765856 0.000000 20 H 7.398613 1.077948 1.764095 1.766027 0.000000 21 C 1.442872 7.440323 7.468489 7.445748 8.394004 22 H 2.090388 7.443751 7.316822 7.527139 8.418908 23 H 2.094285 7.530205 7.633138 7.637528 8.407006 24 H 2.032144 8.369066 8.416013 8.290602 9.336722 21 22 23 24 21 C 0.000000 22 H 1.083586 0.000000 23 H 1.085035 1.765206 0.000000 24 H 1.078403 1.769955 1.766313 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743479 1.760023 0.191923 2 1 0 -1.236298 2.208914 -0.649298 3 1 0 -1.343548 1.683526 1.076877 4 6 0 0.630653 1.781211 0.298430 5 1 0 1.215884 2.231245 -0.482253 6 1 0 1.106131 1.770807 1.257986 7 6 0 0.593731 -0.982633 0.619831 8 1 0 0.993426 -1.437351 1.505917 9 6 0 -0.775065 -1.009768 0.396085 10 1 0 -1.395731 -1.516524 1.107677 11 6 0 1.434434 -0.164965 -0.091390 12 1 0 1.288103 0.010576 -1.140665 13 6 0 -1.355057 -0.211996 -0.561984 14 1 0 -0.828175 0.047302 -1.453381 15 8 0 -2.710213 -0.099881 -0.789194 16 8 0 2.757233 -0.028971 0.345420 17 6 0 -3.642353 -0.551019 0.205265 18 1 0 -3.583971 -1.623372 0.340973 19 1 0 -3.472306 -0.060711 1.155755 20 1 0 -4.618986 -0.288525 -0.167906 21 6 0 3.761993 -0.590812 -0.524449 22 1 0 3.676202 -1.670177 -0.566535 23 1 0 3.676469 -0.190691 -1.529382 24 1 0 4.717507 -0.314440 -0.107838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8733161 0.6417750 0.5745558 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.1550242642 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102035667 A.U. after 12 cycles Convg = 0.7483D-08 -V/T = 2.0025 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 -0.000070779 0.000469771 0.000262663 2 1 -0.000100554 0.000295664 0.000308975 3 1 0.000376988 -0.000188159 0.000007502 4 6 0.000076185 -0.001234158 -0.000999760 5 1 -0.000112949 0.000135456 -0.000146199 6 1 -0.000093387 0.000053355 0.000144312 7 6 -0.000059711 0.000745695 0.000254451 8 1 0.000371694 -0.000389105 -0.000205746 9 6 0.000559509 -0.000449034 -0.000252722 10 1 -0.000143814 0.000079582 0.000096637 11 6 -0.001368839 -0.001900001 -0.000381440 12 1 0.000429863 0.000478575 -0.000131263 13 6 -0.001223247 0.002470582 0.000325168 14 1 0.000206122 0.000029492 0.000145569 15 8 0.000334244 -0.001681588 0.000129762 16 8 0.001356213 0.000669619 0.001158220 17 6 0.000499212 -0.000200640 -0.000375622 18 1 0.000032705 -0.000196213 -0.000000556 19 1 -0.000412919 0.000333898 -0.000204773 20 1 0.000012856 0.000042285 -0.000067535 21 6 -0.000877288 0.000051127 -0.000112806 22 1 0.000261695 0.000313967 0.000134359 23 1 0.000038254 0.000095957 -0.000042270 24 1 -0.000092050 -0.000026126 -0.000046927 ------------------------------------------------------------------- Cartesian Forces: Max 0.002470582 RMS 0.000613057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001901661 RMS 0.000313168 Search for a saddle point. Step number 41 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07070 -0.00080 0.00236 0.00260 0.00457 Eigenvalues --- 0.00821 0.01406 0.01817 0.01912 0.02050 Eigenvalues --- 0.02260 0.02386 0.02588 0.02957 0.03605 Eigenvalues --- 0.03899 0.04255 0.04628 0.04987 0.05525 Eigenvalues --- 0.05932 0.06128 0.06367 0.07110 0.07197 Eigenvalues --- 0.07682 0.08783 0.09639 0.10570 0.10868 Eigenvalues --- 0.10938 0.11336 0.12470 0.12923 0.14303 Eigenvalues --- 0.15041 0.15151 0.16160 0.17130 0.19096 Eigenvalues --- 0.19970 0.22189 0.24289 0.31532 0.34193 Eigenvalues --- 0.35766 0.36997 0.38457 0.38985 0.39519 Eigenvalues --- 0.39858 0.40000 0.40093 0.40253 0.40317 Eigenvalues --- 0.40512 0.40552 0.40669 0.40797 0.41149 Eigenvalues --- 0.42344 0.43753 0.48712 0.51480 0.52324 Eigenvalues --- 1.05356 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65570 -0.54437 0.16040 0.14261 -0.14202 D2 R3 D59 D10 D4 1 -0.12763 0.12312 -0.11516 0.11166 0.10838 RFO step: Lambda0=1.596266817D-06 Lambda=-1.32107608D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.983 Iteration 1 RMS(Cart)= 0.08951132 RMS(Int)= 0.01086968 Iteration 2 RMS(Cart)= 0.01501708 RMS(Int)= 0.00244867 Iteration 3 RMS(Cart)= 0.00017390 RMS(Int)= 0.00244309 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00244309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02829 -0.00005 0.00000 -0.00001 -0.00001 2.02828 R2 2.02569 -0.00001 0.00000 -0.00114 -0.00114 2.02456 R3 2.60483 -0.00102 0.00000 -0.00717 -0.00836 2.59646 R4 4.15364 -0.00009 0.00000 0.00672 0.00250 4.15614 R5 6.46124 0.00002 0.00000 0.12117 0.11921 6.58045 R6 2.03046 -0.00008 0.00000 -0.00175 -0.00175 2.02871 R7 2.02380 -0.00002 0.00000 0.00065 0.00065 2.02445 R8 4.04667 0.00015 0.00000 -0.04030 -0.03885 4.00782 R9 2.02798 -0.00031 0.00000 0.00033 0.00033 2.02831 R10 2.62148 0.00003 0.00000 0.00229 0.00358 2.62506 R11 2.59189 -0.00033 0.00000 -0.00815 -0.00568 2.58620 R12 2.02509 -0.00004 0.00000 -0.00158 -0.00158 2.02350 R13 2.59844 -0.00050 0.00000 -0.00676 -0.00787 2.59058 R14 2.02933 0.00006 0.00000 0.00026 0.00026 2.02959 R15 2.64501 0.00074 0.00000 0.00602 0.00602 2.65102 R16 2.01717 0.00021 0.00000 0.00201 0.00201 2.01918 R17 2.60525 0.00177 0.00000 0.03136 0.03182 2.63706 R18 2.71316 0.00035 0.00000 0.00212 0.00599 2.71915 R19 2.72663 0.00031 0.00000 0.00298 0.00298 2.72961 R20 2.04559 0.00004 0.00000 0.00194 0.00194 2.04753 R21 2.04645 0.00023 0.00000 0.00143 0.00587 2.05232 R22 2.03703 -0.00002 0.00000 -0.00017 -0.00017 2.03686 R23 2.04768 -0.00032 0.00000 -0.00045 -0.00045 2.04723 R24 2.05042 -0.00001 0.00000 -0.00009 -0.00009 2.05033 R25 2.03789 0.00001 0.00000 0.00019 0.00019 2.03808 A1 2.00407 0.00001 0.00000 -0.00088 0.00066 2.00473 A2 2.10814 -0.00016 0.00000 -0.01605 -0.01550 2.09264 A3 1.54944 0.00020 0.00000 0.03564 0.03808 1.58752 A4 1.64807 0.00019 0.00000 0.16177 0.15875 1.80682 A5 2.08905 0.00017 0.00000 0.01696 0.01563 2.10468 A6 1.63422 0.00011 0.00000 -0.02961 -0.03469 1.59953 A7 0.77060 -0.00018 0.00000 -0.06181 -0.05067 0.71994 A8 1.89407 -0.00034 0.00000 -0.00636 -0.00495 1.88912 A9 2.46871 -0.00002 0.00000 -0.14713 -0.14437 2.32434 A10 0.92337 0.00031 0.00000 -0.03365 -0.03155 0.89182 A11 2.08664 -0.00014 0.00000 0.01098 0.01013 2.09678 A12 2.10793 0.00023 0.00000 0.00758 0.00894 2.11688 A13 1.92426 0.00036 0.00000 0.00824 -0.00047 1.92379 A14 1.99681 -0.00009 0.00000 -0.01707 -0.01695 1.97987 A15 1.61476 -0.00024 0.00000 -0.05379 -0.04850 1.56626 A16 1.55842 -0.00016 0.00000 0.03798 0.04008 1.59850 A17 2.08562 -0.00037 0.00000 -0.00059 -0.00168 2.08395 A18 2.04032 0.00045 0.00000 0.01196 0.01049 2.05082 A19 2.13274 -0.00010 0.00000 -0.01588 -0.01402 2.11872 A20 2.06421 -0.00006 0.00000 0.00169 0.00161 2.06582 A21 2.11440 -0.00015 0.00000 -0.00985 -0.01124 2.10316 A22 2.08602 0.00021 0.00000 0.01236 0.01335 2.09937 A23 1.78988 -0.00025 0.00000 -0.00905 -0.01214 1.77774 A24 1.54895 -0.00003 0.00000 0.00944 0.00973 1.55869 A25 1.78198 -0.00036 0.00000 -0.00817 -0.00585 1.77613 A26 2.11834 0.00019 0.00000 0.01336 0.01469 2.13304 A27 2.06619 0.00057 0.00000 0.00878 0.00808 2.07427 A28 2.00185 -0.00050 0.00000 -0.01885 -0.01911 1.98274 A29 1.73573 0.00012 0.00000 0.02220 0.01996 1.75569 A30 1.50189 0.00013 0.00000 -0.00241 -0.00133 1.50056 A31 1.83078 -0.00025 0.00000 -0.01167 -0.01335 1.81743 A32 2.11132 0.00005 0.00000 0.00957 0.00844 2.11976 A33 2.18539 -0.00012 0.00000 -0.01651 -0.01534 2.17006 A34 1.90478 0.00008 0.00000 0.00383 0.00506 1.90983 A35 2.09263 -0.00003 0.00000 -0.00423 -0.00389 2.08875 A36 2.01766 0.00190 0.00000 -0.00688 -0.00688 2.01077 A37 1.94239 0.00009 0.00000 -0.00334 -0.00189 1.94050 A38 1.94306 -0.00005 0.00000 0.00495 0.00490 1.94795 A39 1.84618 0.00004 0.00000 0.00265 0.00119 1.84737 A40 1.90712 -0.00002 0.00000 -0.00430 -0.00461 1.90251 A41 1.91081 -0.00007 0.00000 -0.00066 -0.00064 1.91017 A42 1.91331 0.00002 0.00000 0.00093 0.00124 1.91456 A43 1.69008 0.00019 0.00000 -0.02332 -0.02814 1.66194 A44 1.93495 0.00047 0.00000 -0.00101 -0.00101 1.93393 A45 1.93894 -0.00008 0.00000 -0.00050 -0.00050 1.93844 A46 1.85908 -0.00014 0.00000 -0.00036 -0.00036 1.85872 A47 1.90193 -0.00008 0.00000 -0.00122 -0.00122 1.90071 A48 1.91818 -0.00015 0.00000 0.00198 0.00198 1.92016 A49 1.91042 -0.00002 0.00000 0.00122 0.00122 1.91165 D1 -0.02654 0.00006 0.00000 0.06471 0.06402 0.03748 D2 2.64301 0.00003 0.00000 0.06382 0.06481 2.70782 D3 -1.86354 0.00019 0.00000 0.12140 0.12040 -1.74314 D4 -2.72255 0.00001 0.00000 0.06476 0.06182 -2.66073 D5 -0.05299 -0.00002 0.00000 0.06386 0.06260 0.00961 D6 1.72364 0.00014 0.00000 0.12144 0.11819 1.84183 D7 1.71854 0.00001 0.00000 0.09776 0.10110 1.81964 D8 -1.89509 -0.00002 0.00000 0.09686 0.10189 -1.79320 D9 -0.11847 0.00014 0.00000 0.15444 0.15748 0.03901 D10 2.64555 0.00010 0.00000 0.10952 0.10450 2.75005 D11 -0.96808 0.00007 0.00000 0.10862 0.10529 -0.86279 D12 0.80855 0.00023 0.00000 0.16620 0.16088 0.96943 D13 3.11710 -0.00004 0.00000 -0.11984 -0.12018 2.99692 D14 1.00947 -0.00012 0.00000 -0.12959 -0.12903 0.88044 D15 -0.88880 -0.00023 0.00000 -0.13273 -0.13373 -1.02252 D16 -1.16247 -0.00002 0.00000 -0.11875 -0.11828 -1.28075 D17 3.01309 -0.00009 0.00000 -0.12850 -0.12714 2.88595 D18 1.11482 -0.00020 0.00000 -0.13164 -0.13183 0.98299 D19 0.98442 0.00012 0.00000 -0.11510 -0.11740 0.86702 D20 -1.12321 0.00004 0.00000 -0.12485 -0.12625 -1.24946 D21 -3.02148 -0.00007 0.00000 -0.12799 -0.13094 3.13076 D22 -1.48209 0.00000 0.00000 0.06013 0.05775 -1.42435 D23 2.69346 -0.00007 0.00000 0.05037 0.04890 2.74236 D24 0.79519 -0.00018 0.00000 0.04723 0.04420 0.83939 D25 0.94502 -0.00011 0.00000 -0.20235 -0.20359 0.74144 D26 3.06829 -0.00021 0.00000 -0.35810 -0.36452 2.70377 D27 -1.79611 -0.00009 0.00000 -0.23039 -0.22407 -2.02018 D28 -0.54027 -0.00026 0.00000 -0.11868 -0.11624 -0.65652 D29 -0.77322 -0.00022 0.00000 -0.15039 -0.15236 -0.92558 D30 1.35453 -0.00005 0.00000 -0.13530 -0.13626 1.21828 D31 -2.92139 -0.00060 0.00000 -0.15311 -0.15411 -3.07550 D32 -2.91745 -0.00006 0.00000 -0.13976 -0.14153 -3.05897 D33 -0.78969 0.00011 0.00000 -0.12467 -0.12543 -0.91512 D34 1.21757 -0.00044 0.00000 -0.14248 -0.14328 1.07429 D35 1.36905 0.00004 0.00000 -0.12395 -0.12474 1.24431 D36 -2.78638 0.00021 0.00000 -0.10885 -0.10864 -2.89502 D37 -0.77912 -0.00034 0.00000 -0.12667 -0.12650 -0.90561 D38 -0.03322 -0.00015 0.00000 -0.00415 -0.00267 -0.03589 D39 2.90157 -0.00008 0.00000 0.02046 0.02042 2.92199 D40 -2.93140 -0.00011 0.00000 0.01619 0.01983 -2.91157 D41 0.00339 -0.00004 0.00000 0.04080 0.04293 0.04632 D42 -1.89373 0.00016 0.00000 0.03739 0.03720 -1.85653 D43 2.70888 0.00029 0.00000 0.02788 0.02905 2.73793 D44 0.05007 -0.00019 0.00000 0.02532 0.02551 0.07558 D45 1.01041 0.00001 0.00000 0.01602 0.01359 1.02400 D46 -0.67017 0.00014 0.00000 0.00650 0.00544 -0.66473 D47 2.95420 -0.00034 0.00000 0.00395 0.00190 2.95610 D48 -1.03316 -0.00024 0.00000 -0.01291 -0.01095 -1.04412 D49 0.55612 0.00000 0.00000 -0.00065 0.00127 0.55739 D50 -3.05561 0.00005 0.00000 -0.00785 -0.00218 -3.05779 D51 1.89908 -0.00020 0.00000 0.01072 0.01114 1.91023 D52 -2.79482 0.00004 0.00000 0.02298 0.02337 -2.77145 D53 -0.12336 0.00009 0.00000 0.01578 0.01992 -0.10344 D54 -2.37387 -0.00013 0.00000 -0.21120 -0.21254 -2.58642 D55 1.96113 0.00016 0.00000 -0.19862 -0.19736 1.76377 D56 -0.72900 -0.00046 0.00000 -0.20913 -0.20904 -0.93804 D57 -1.68665 0.00029 0.00000 -0.05563 -0.05125 -1.73790 D58 0.29096 0.00017 0.00000 -0.04554 -0.04487 0.24610 D59 3.00885 0.00021 0.00000 -0.04994 -0.04641 2.96244 D60 -1.14282 -0.00022 0.00000 -0.09664 -0.09788 -1.24071 D61 0.98940 -0.00022 0.00000 -0.10103 -0.10169 0.88771 D62 3.06656 -0.00021 0.00000 -0.09564 -0.09681 2.96975 D63 -1.15855 0.00010 0.00000 0.02181 0.02181 -1.13674 D64 0.95902 0.00026 0.00000 0.01922 0.01923 0.97825 D65 3.03826 0.00010 0.00000 0.02020 0.02020 3.05846 D66 -0.04335 0.00003 0.00000 0.09331 0.08991 0.04656 D67 2.10914 0.00009 0.00000 0.08941 0.08759 2.19673 D68 -2.07995 0.00001 0.00000 0.08653 0.08475 -1.99520 Item Value Threshold Converged? Maximum Force 0.001902 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.369796 0.001800 NO RMS Displacement 0.093806 0.001200 NO Predicted change in Energy=-1.250249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.552789 2.168719 -1.406494 2 1 0 2.437082 1.896048 -0.862715 3 1 0 1.410753 1.642160 -2.328639 4 6 0 0.982002 3.403179 -1.211149 5 1 0 1.437936 4.108003 -0.541933 6 1 0 0.377886 3.862734 -1.967143 7 6 0 -1.418025 2.263973 -0.499955 8 1 0 -2.314959 2.562133 -1.008536 9 6 0 -0.894667 0.997281 -0.726338 10 1 0 -1.424848 0.337619 -1.382346 11 6 0 -0.676548 3.244715 0.101139 12 1 0 -0.000514 3.037130 0.909465 13 6 0 0.369476 0.680505 -0.301024 14 1 0 0.786195 1.115519 0.581476 15 8 0 1.009502 -0.530401 -0.568273 16 8 0 -1.166869 4.559098 0.102439 17 6 0 0.477666 -1.410322 -1.574928 18 1 0 -0.447842 -1.867629 -1.245853 19 1 0 0.300811 -0.887450 -2.510244 20 1 0 1.223344 -2.174708 -1.721428 21 6 0 -1.780235 4.985696 1.338653 22 1 0 -2.678268 4.414155 1.539945 23 1 0 -1.096320 4.871239 2.173133 24 1 0 -2.026308 6.028397 1.214582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073321 0.000000 3 H 1.071350 1.807413 0.000000 4 C 1.373990 2.123701 2.129272 0.000000 5 H 2.126376 2.448252 3.045232 1.073547 0.000000 6 H 2.136448 3.054161 2.475569 1.071295 1.793066 7 C 3.107510 3.889577 3.425305 2.750221 3.399811 8 H 3.908020 4.800711 4.058319 3.408572 4.085541 9 C 2.797306 3.453539 2.880659 3.089543 3.892509 10 H 3.495688 4.196811 3.261584 3.901268 4.808078 11 C 2.898391 3.527408 3.581736 2.120849 2.372730 12 H 2.920711 3.222509 3.797753 2.365657 2.307046 13 C 2.199335 2.463339 2.473916 2.935383 3.598247 14 H 2.376746 2.328163 3.022614 2.912943 3.262173 15 O 2.878025 2.830607 2.824874 3.985863 4.658223 16 O 3.922668 4.583865 4.589423 2.771157 2.720975 17 C 3.740828 3.908790 3.279692 4.853502 5.695709 18 H 4.507820 4.757610 4.116482 5.461417 6.305540 19 H 3.482225 3.876322 2.768372 4.534443 5.488338 20 H 4.367274 4.333775 3.869407 5.606376 6.396070 21 C 5.155603 5.672540 5.900057 4.078702 3.829304 22 H 5.623640 6.187119 6.274551 4.689155 4.622886 23 H 5.209138 5.527483 6.080980 4.234146 3.791644 24 H 5.880228 6.427543 6.603550 4.671816 4.332925 6 7 8 9 10 6 H 0.000000 7 C 2.816731 0.000000 8 H 3.140367 1.073333 0.000000 9 C 3.371914 1.389122 2.132048 0.000000 10 H 4.002283 2.118843 2.424973 1.070791 0.000000 11 C 2.402409 1.368561 2.093248 2.404839 3.348416 12 H 3.016568 2.143262 3.043190 2.763393 3.816868 13 C 3.592020 2.396269 3.353698 1.370874 2.122834 14 H 3.769531 2.710540 3.773326 2.132992 3.057848 15 O 4.653538 3.702172 4.561758 2.446356 2.709656 16 O 2.674763 2.386118 2.557390 3.667084 4.482412 17 C 5.288564 4.271961 4.888758 2.898268 2.590743 18 H 5.834308 4.309031 4.813028 2.945719 2.415842 19 H 4.781752 4.114259 4.582249 2.857219 2.398093 20 H 6.101302 5.307609 5.955289 3.941788 3.666018 21 C 4.104487 3.304460 3.415974 4.577758 5.397662 22 H 4.684422 3.220666 3.171235 4.471275 5.170008 23 H 4.509130 3.747897 4.115831 4.843051 5.770881 24 H 4.538019 4.180973 4.128021 5.509982 6.284165 11 12 13 14 15 11 C 0.000000 12 H 1.074013 0.000000 13 C 2.798406 2.675043 0.000000 14 H 2.627512 2.102160 1.068503 0.000000 15 O 4.188363 3.991381 1.395474 2.020110 0.000000 16 O 1.402860 2.080399 4.191255 3.987753 5.575791 17 C 5.080432 5.116707 2.450733 3.335437 1.438910 18 H 5.291763 5.376072 2.837904 3.709603 2.090728 19 H 4.984912 5.214167 2.709954 3.715672 2.097851 20 H 6.025072 5.965122 3.301345 4.039809 2.019713 21 C 2.404284 2.673672 5.083746 4.705120 6.468874 22 H 2.728486 3.076373 5.159269 4.878747 6.518655 23 H 2.667386 2.482258 5.082545 4.492513 6.413074 24 H 3.287931 3.625550 6.052833 5.696259 7.443960 16 17 18 19 20 16 O 0.000000 17 C 6.414985 0.000000 18 H 6.605884 1.083507 0.000000 19 H 6.216517 1.086043 1.766329 0.000000 20 H 7.374534 1.077860 1.764464 1.769274 0.000000 21 C 1.444447 7.382149 7.444663 7.323839 8.346075 22 H 2.090876 7.320307 7.224699 7.306570 8.322995 23 H 2.095276 7.482206 7.584348 7.553046 8.378175 24 H 2.033307 8.329813 8.419769 8.192603 9.298996 21 22 23 24 21 C 0.000000 22 H 1.083347 0.000000 23 H 1.084988 1.764203 0.000000 24 H 1.078503 1.771071 1.767120 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751677 1.793054 0.104390 2 1 0 -1.128623 2.223178 -0.803862 3 1 0 -1.453621 1.761638 0.913141 4 6 0 0.599964 1.789616 0.351178 5 1 0 1.276327 2.246695 -0.346041 6 1 0 0.982913 1.746893 1.350777 7 6 0 0.620666 -0.947833 0.615113 8 1 0 1.035343 -1.389432 1.501159 9 6 0 -0.752998 -0.987259 0.412250 10 1 0 -1.359908 -1.490939 1.136515 11 6 0 1.424447 -0.109496 -0.108824 12 1 0 1.257111 0.084997 -1.151741 13 6 0 -1.334585 -0.219732 -0.563432 14 1 0 -0.819595 0.013864 -1.470028 15 8 0 -2.710818 -0.123751 -0.773478 16 8 0 2.760453 0.055445 0.286018 17 6 0 -3.620266 -0.604561 0.232598 18 1 0 -3.611526 -1.686850 0.283212 19 1 0 -3.381166 -0.202706 1.212820 20 1 0 -4.598428 -0.267368 -0.069531 21 6 0 3.726472 -0.692910 -0.484177 22 1 0 3.585205 -1.758321 -0.347857 23 1 0 3.647271 -0.460216 -1.540955 24 1 0 4.699467 -0.400261 -0.122506 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8312621 0.6491589 0.5774100 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.7308747179 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.101680038 A.U. after 14 cycles Convg = 0.4761D-08 -V/T = 2.0025 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 -0.000271486 -0.003819437 0.000188783 2 1 0.000300663 -0.000640429 -0.000258644 3 1 -0.000056231 0.000161954 -0.000175623 4 6 -0.001808999 0.006486814 0.001673806 5 1 0.001308168 -0.000127366 -0.000082811 6 1 0.000118741 -0.001142942 -0.000868963 7 6 0.000725862 -0.004106365 -0.003347236 8 1 0.000359907 0.000142212 0.000413199 9 6 -0.004489238 0.002739706 0.003315718 10 1 0.000477200 -0.000570665 0.000034863 11 6 0.000175887 0.005023251 0.000887459 12 1 -0.000780299 -0.001499844 -0.000115807 13 6 0.006541876 -0.010834747 -0.004080465 14 1 0.000116009 -0.001276039 -0.000811633 15 8 -0.003695662 0.006867350 0.001746931 16 8 0.000085238 -0.000086883 0.000226518 17 6 -0.000334386 0.002256035 -0.000414220 18 1 0.000216236 0.000614786 0.000028496 19 1 0.001027810 -0.000811791 0.001510456 20 1 0.000188098 0.000045395 0.000005341 21 6 -0.000241193 0.000134004 0.000013700 22 1 0.000141942 0.000310258 0.000118375 23 1 0.000049960 0.000182667 -0.000003722 24 1 -0.000156103 -0.000047923 -0.000004520 ------------------------------------------------------------------- Cartesian Forces: Max 0.010834747 RMS 0.002408059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008530554 RMS 0.001107580 Search for a saddle point. Step number 42 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07092 -0.00642 0.00145 0.00245 0.00464 Eigenvalues --- 0.00697 0.01390 0.01826 0.01945 0.02090 Eigenvalues --- 0.02318 0.02398 0.02622 0.03004 0.03632 Eigenvalues --- 0.03907 0.04255 0.04677 0.05017 0.05516 Eigenvalues --- 0.05947 0.06222 0.06551 0.07160 0.07257 Eigenvalues --- 0.07696 0.08794 0.09647 0.10571 0.10868 Eigenvalues --- 0.10987 0.11378 0.12459 0.12965 0.14370 Eigenvalues --- 0.15048 0.15109 0.16156 0.17225 0.19070 Eigenvalues --- 0.19927 0.22173 0.24224 0.31507 0.34351 Eigenvalues --- 0.35816 0.36822 0.38503 0.38985 0.39520 Eigenvalues --- 0.39862 0.40000 0.40102 0.40253 0.40322 Eigenvalues --- 0.40513 0.40555 0.40665 0.40798 0.41146 Eigenvalues --- 0.42341 0.43737 0.48654 0.51509 0.52451 Eigenvalues --- 1.04705 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65443 -0.54641 0.16172 0.14410 -0.14018 D2 R3 D59 D4 D10 1 -0.12471 0.12375 -0.11930 0.11436 0.11085 RFO step: Lambda0=1.879930370D-05 Lambda=-6.55715110D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07217575 RMS(Int)= 0.02242154 Iteration 2 RMS(Cart)= 0.05931242 RMS(Int)= 0.00257829 Iteration 3 RMS(Cart)= 0.00361953 RMS(Int)= 0.00044119 Iteration 4 RMS(Cart)= 0.00000900 RMS(Int)= 0.00044116 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02828 0.00028 0.00000 0.00216 0.00216 2.03044 R2 2.02456 0.00008 0.00000 0.00089 0.00089 2.02544 R3 2.59646 0.00482 0.00000 0.01867 0.01844 2.61490 R4 4.15614 0.00042 0.00000 0.02188 0.02089 4.17703 R5 6.58045 -0.00137 0.00000 0.08039 0.07990 6.66036 R6 2.02871 0.00042 0.00000 0.00097 0.00097 2.02968 R7 2.02445 0.00006 0.00000 0.00038 0.00038 2.02484 R8 4.00782 0.00043 0.00000 0.04086 0.04132 4.04914 R9 2.02831 -0.00046 0.00000 -0.00054 -0.00054 2.02777 R10 2.62506 -0.00023 0.00000 -0.00554 -0.00529 2.61977 R11 2.58620 0.00359 0.00000 0.01562 0.01610 2.60231 R12 2.02350 0.00009 0.00000 0.00241 0.00241 2.02591 R13 2.59058 0.00295 0.00000 0.01885 0.01864 2.60922 R14 2.02959 -0.00029 0.00000 0.00028 0.00028 2.02987 R15 2.65102 0.00050 0.00000 -0.01395 -0.01395 2.63708 R16 2.01918 -0.00114 0.00000 -0.00436 -0.00436 2.01482 R17 2.63706 -0.00853 0.00000 -0.06226 -0.06200 2.57506 R18 2.71915 -0.00126 0.00000 -0.00310 -0.00225 2.71689 R19 2.72961 0.00036 0.00000 -0.00215 -0.00215 2.72746 R20 2.04753 -0.00044 0.00000 -0.00324 -0.00324 2.04429 R21 2.05232 -0.00198 0.00000 -0.00507 -0.00419 2.04813 R22 2.03686 0.00010 0.00000 -0.00002 -0.00002 2.03684 R23 2.04723 -0.00026 0.00000 0.00035 0.00035 2.04758 R24 2.05033 0.00001 0.00000 0.00061 0.00061 2.05094 R25 2.03808 -0.00001 0.00000 -0.00038 -0.00038 2.03769 A1 2.00473 -0.00014 0.00000 -0.00255 -0.00248 2.00225 A2 2.09264 0.00043 0.00000 0.00678 0.00649 2.09912 A3 1.58752 -0.00075 0.00000 0.01076 0.01112 1.59864 A4 1.80682 -0.00058 0.00000 0.04357 0.04303 1.84985 A5 2.10468 -0.00044 0.00000 -0.01286 -0.01288 2.09180 A6 1.59953 -0.00059 0.00000 -0.02187 -0.02251 1.57703 A7 0.71994 0.00037 0.00000 -0.01012 -0.00940 0.71054 A8 1.88912 0.00157 0.00000 0.02980 0.02979 1.91891 A9 2.32434 0.00026 0.00000 -0.04060 -0.04020 2.28414 A10 0.89182 -0.00102 0.00000 -0.02130 -0.02075 0.87108 A11 2.09678 0.00011 0.00000 0.00434 0.00451 2.10128 A12 2.11688 -0.00106 0.00000 -0.03179 -0.03162 2.08526 A13 1.92379 -0.00071 0.00000 -0.01636 -0.01781 1.90598 A14 1.97987 0.00074 0.00000 0.02116 0.02079 2.00066 A15 1.56626 0.00087 0.00000 0.01372 0.01443 1.58069 A16 1.59850 0.00058 0.00000 0.02378 0.02402 1.62253 A17 2.08395 -0.00030 0.00000 0.00743 0.00748 2.09142 A18 2.05082 -0.00082 0.00000 -0.02016 -0.02019 2.03062 A19 2.11872 0.00122 0.00000 0.01585 0.01569 2.13442 A20 2.06582 0.00003 0.00000 -0.00240 -0.00231 2.06351 A21 2.10316 0.00122 0.00000 0.02384 0.02284 2.12600 A22 2.09937 -0.00137 0.00000 -0.02727 -0.02695 2.07242 A23 1.77774 -0.00050 0.00000 -0.00536 -0.00549 1.77225 A24 1.55869 0.00059 0.00000 -0.00119 -0.00143 1.55725 A25 1.77613 -0.00023 0.00000 0.01336 0.01343 1.78957 A26 2.13304 -0.00144 0.00000 -0.02518 -0.02519 2.10785 A27 2.07427 0.00102 0.00000 -0.00322 -0.00318 2.07109 A28 1.98274 0.00045 0.00000 0.02583 0.02578 2.00852 A29 1.75569 -0.00083 0.00000 0.01377 0.01265 1.76833 A30 1.50056 -0.00031 0.00000 -0.02193 -0.02160 1.47895 A31 1.81743 0.00087 0.00000 -0.00552 -0.00566 1.81177 A32 2.11976 -0.00026 0.00000 -0.01779 -0.01790 2.10186 A33 2.17006 0.00105 0.00000 0.02025 0.02052 2.19057 A34 1.90983 -0.00075 0.00000 -0.00004 0.00008 1.90992 A35 2.08875 0.00029 0.00000 0.00146 0.00130 2.09005 A36 2.01077 0.00169 0.00000 0.00492 0.00492 2.01570 A37 1.94050 -0.00071 0.00000 -0.00331 -0.00343 1.93707 A38 1.94795 0.00094 0.00000 0.00000 0.00046 1.94841 A39 1.84737 -0.00009 0.00000 -0.00042 -0.00054 1.84683 A40 1.90251 -0.00020 0.00000 0.00004 -0.00022 1.90229 A41 1.91017 0.00031 0.00000 0.00566 0.00567 1.91584 A42 1.91456 -0.00024 0.00000 -0.00183 -0.00180 1.91276 A43 1.66194 -0.00105 0.00000 -0.02415 -0.02460 1.63734 A44 1.93393 0.00037 0.00000 -0.00131 -0.00131 1.93263 A45 1.93844 0.00001 0.00000 -0.00011 -0.00011 1.93833 A46 1.85872 -0.00006 0.00000 0.00280 0.00280 1.86152 A47 1.90071 -0.00001 0.00000 0.00094 0.00094 1.90164 A48 1.92016 -0.00024 0.00000 -0.00025 -0.00025 1.91991 A49 1.91165 -0.00008 0.00000 -0.00210 -0.00210 1.90955 D1 0.03748 0.00008 0.00000 0.02800 0.02788 0.06537 D2 2.70782 -0.00026 0.00000 0.01805 0.01814 2.72597 D3 -1.74314 -0.00060 0.00000 0.01954 0.01952 -1.72362 D4 -2.66073 0.00050 0.00000 0.05091 0.05078 -2.60995 D5 0.00961 0.00016 0.00000 0.04096 0.04104 0.05065 D6 1.84183 -0.00018 0.00000 0.04245 0.04242 1.88424 D7 1.81964 0.00037 0.00000 0.06412 0.06518 1.88482 D8 -1.79320 0.00004 0.00000 0.05418 0.05544 -1.73776 D9 0.03901 -0.00031 0.00000 0.05566 0.05682 0.09583 D10 2.75005 0.00033 0.00000 0.07352 0.07207 2.82212 D11 -0.86279 -0.00001 0.00000 0.06357 0.06233 -0.80046 D12 0.96943 -0.00035 0.00000 0.06506 0.06370 1.03313 D13 2.99692 -0.00053 0.00000 -0.06692 -0.06693 2.92999 D14 0.88044 -0.00018 0.00000 -0.04538 -0.04513 0.83531 D15 -1.02252 0.00065 0.00000 -0.03997 -0.04014 -1.06267 D16 -1.28075 -0.00071 0.00000 -0.06974 -0.06982 -1.35057 D17 2.88595 -0.00037 0.00000 -0.04820 -0.04802 2.83794 D18 0.98299 0.00047 0.00000 -0.04279 -0.04303 0.93996 D19 0.86702 -0.00104 0.00000 -0.08525 -0.08609 0.78093 D20 -1.24946 -0.00070 0.00000 -0.06372 -0.06429 -1.31375 D21 3.13076 0.00014 0.00000 -0.05830 -0.05930 3.07146 D22 -1.42435 -0.00043 0.00000 -0.01431 -0.01460 -1.43894 D23 2.74236 -0.00008 0.00000 0.00722 0.00721 2.74956 D24 0.83939 0.00075 0.00000 0.01264 0.01219 0.85159 D25 0.74144 0.00018 0.00000 -0.03802 -0.03825 0.70319 D26 2.70377 0.00055 0.00000 -0.08922 -0.08927 2.61450 D27 -2.02018 -0.00020 0.00000 -0.07514 -0.07421 -2.09439 D28 -0.65652 0.00107 0.00000 -0.00674 -0.00631 -0.66283 D29 -0.92558 0.00150 0.00000 -0.02612 -0.02604 -0.95162 D30 1.21828 0.00010 0.00000 -0.05296 -0.05290 1.16538 D31 -3.07550 0.00067 0.00000 -0.02570 -0.02563 -3.10112 D32 -3.05897 0.00116 0.00000 -0.03307 -0.03298 -3.09195 D33 -0.91512 -0.00023 0.00000 -0.05991 -0.05984 -0.97496 D34 1.07429 0.00034 0.00000 -0.03265 -0.03256 1.04173 D35 1.24431 0.00040 0.00000 -0.05479 -0.05494 1.18938 D36 -2.89502 -0.00100 0.00000 -0.08164 -0.08179 -2.97681 D37 -0.90561 -0.00043 0.00000 -0.05437 -0.05452 -0.96013 D38 -0.03589 0.00032 0.00000 0.01825 0.01868 -0.01721 D39 2.92199 -0.00060 0.00000 -0.02043 -0.02055 2.90145 D40 -2.91157 0.00005 0.00000 0.00764 0.00817 -2.90339 D41 0.04632 -0.00087 0.00000 -0.03104 -0.03105 0.01526 D42 -1.85653 -0.00015 0.00000 -0.00480 -0.00470 -1.86123 D43 2.73793 -0.00012 0.00000 0.00739 0.00752 2.74545 D44 0.07558 -0.00033 0.00000 0.00654 0.00664 0.08222 D45 1.02400 0.00019 0.00000 0.00953 0.00929 1.03329 D46 -0.66473 0.00022 0.00000 0.02172 0.02151 -0.64322 D47 2.95610 0.00001 0.00000 0.02086 0.02064 2.97674 D48 -1.04412 0.00162 0.00000 0.05929 0.05972 -0.98440 D49 0.55739 0.00069 0.00000 0.03802 0.03809 0.59548 D50 -3.05779 0.00060 0.00000 0.04420 0.04497 -3.01282 D51 1.91023 0.00083 0.00000 0.02261 0.02293 1.93316 D52 -2.77145 -0.00009 0.00000 0.00135 0.00131 -2.77015 D53 -0.10344 -0.00018 0.00000 0.00753 0.00818 -0.09526 D54 -2.58642 -0.00011 0.00000 0.34706 0.34694 -2.23948 D55 1.76377 0.00022 0.00000 0.34607 0.34606 2.10983 D56 -0.93804 0.00055 0.00000 0.35807 0.35820 -0.57983 D57 -1.73790 -0.00024 0.00000 -0.05191 -0.05117 -1.78907 D58 0.24610 0.00000 0.00000 -0.02655 -0.02692 0.21918 D59 2.96244 -0.00003 0.00000 -0.02601 -0.02567 2.93677 D60 -1.24071 0.00027 0.00000 0.02718 0.02696 -1.21375 D61 0.88771 0.00016 0.00000 0.02488 0.02458 0.91229 D62 2.96975 0.00034 0.00000 0.02242 0.02233 2.99208 D63 -1.13674 0.00005 0.00000 -0.14906 -0.14906 -1.28580 D64 0.97825 0.00030 0.00000 -0.14883 -0.14883 0.82942 D65 3.05846 0.00017 0.00000 -0.14973 -0.14972 2.90874 D66 0.04656 0.00046 0.00000 0.00092 0.00091 0.04748 D67 2.19673 0.00005 0.00000 -0.00325 -0.00327 2.19346 D68 -1.99520 0.00016 0.00000 0.00258 0.00243 -1.99277 Item Value Threshold Converged? Maximum Force 0.008531 0.000450 NO RMS Force 0.001108 0.000300 NO Maximum Displacement 0.544998 0.001800 NO RMS Displacement 0.122949 0.001200 NO Predicted change in Energy=-2.963463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539196 2.197635 -1.296193 2 1 0 2.393767 1.965308 -0.687746 3 1 0 1.490659 1.662807 -2.223770 4 6 0 0.908258 3.423082 -1.173894 5 1 0 1.302274 4.173760 -0.514467 6 1 0 0.336108 3.805811 -1.995032 7 6 0 -1.494825 2.188420 -0.566272 8 1 0 -2.375646 2.470243 -1.110482 9 6 0 -0.933650 0.936167 -0.763337 10 1 0 -1.412079 0.268841 -1.452619 11 6 0 -0.820344 3.204506 0.073256 12 1 0 -0.174953 2.996531 0.906348 13 6 0 0.334207 0.627571 -0.311954 14 1 0 0.702523 1.050886 0.594645 15 8 0 1.013272 -0.522055 -0.584141 16 8 0 -1.369982 4.487076 0.056557 17 6 0 0.534524 -1.407431 -1.610758 18 1 0 -0.386874 -1.887604 -1.309540 19 1 0 0.370245 -0.883804 -2.545371 20 1 0 1.305805 -2.148734 -1.742505 21 6 0 -1.652484 5.058707 1.351383 22 1 0 -2.523264 4.591102 1.795372 23 1 0 -0.807919 4.940247 2.022637 24 1 0 -1.838779 6.108722 1.191715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074465 0.000000 3 H 1.071819 1.807340 0.000000 4 C 1.383748 2.137330 2.130727 0.000000 5 H 2.138293 2.469543 3.043368 1.074062 0.000000 6 H 2.126505 3.054571 2.444949 1.071497 1.805806 7 C 3.120601 3.896880 3.454951 2.769188 3.430454 8 H 3.928713 4.814661 4.103618 3.419934 4.096864 9 C 2.826695 3.483754 2.922010 3.121847 3.942499 10 H 3.529127 4.236448 3.311149 3.925670 4.847291 11 C 2.908025 3.527782 3.604705 2.142714 2.406320 12 H 2.903055 3.194195 3.788235 2.383841 2.363637 13 C 2.210391 2.484461 2.462547 2.981167 3.681524 14 H 2.364387 2.311060 2.989827 2.966036 3.367814 15 O 2.860128 2.846660 2.773068 3.990356 4.705216 16 O 3.941419 4.591199 4.621651 2.799370 2.750488 17 C 3.755638 3.960315 3.273582 4.864605 5.739424 18 H 4.516537 4.792027 4.119025 5.468011 6.342357 19 H 3.524508 3.957631 2.800711 4.551886 5.529213 20 H 4.375453 4.384234 3.846249 5.614845 6.440653 21 C 5.038077 5.486285 5.847496 3.950911 3.604875 22 H 5.638266 6.102284 6.390618 4.685740 4.488237 23 H 4.903621 5.142687 5.835841 3.932539 3.387819 24 H 5.735591 6.214073 6.520496 4.511650 4.064647 6 7 8 9 10 6 H 0.000000 7 C 2.830128 0.000000 8 H 3.149568 1.073049 0.000000 9 C 3.371085 1.386322 2.133835 0.000000 10 H 3.982528 2.115949 2.427281 1.072067 0.000000 11 C 2.444742 1.377081 2.087904 2.420349 3.361038 12 H 3.055179 2.136285 3.031111 2.758364 3.812545 13 C 3.596382 2.417909 3.372890 1.380738 2.116440 14 H 3.798723 2.733139 3.794359 2.129398 3.045394 15 O 4.602129 3.692904 4.551445 2.439063 2.694827 16 O 2.753885 2.384810 2.537903 3.670363 4.480278 17 C 5.231150 4.259032 4.873984 2.892423 2.573744 18 H 5.779929 4.288819 4.794337 2.927624 2.392022 19 H 4.721920 4.102911 4.566011 2.861483 2.387337 20 H 6.038268 5.295088 5.940327 3.935803 3.649054 21 C 4.089345 3.455547 3.644707 4.688721 5.555452 22 H 4.812469 3.522489 3.600531 4.736287 5.519612 23 H 4.328672 3.840161 4.286621 4.879561 5.853584 24 H 4.493205 4.310173 4.338994 5.603286 6.424857 11 12 13 14 15 11 C 0.000000 12 H 1.074162 0.000000 13 C 2.849906 2.712098 0.000000 14 H 2.688689 2.157002 1.066196 0.000000 15 O 4.204946 4.001735 1.362665 1.990036 0.000000 16 O 1.395481 2.090923 4.235072 4.048730 5.584065 17 C 5.093283 5.121920 2.422448 3.306864 1.437718 18 H 5.294299 5.367481 2.800222 3.667074 2.085986 19 H 4.998899 5.221935 2.696981 3.703125 2.095416 20 H 6.039426 5.973510 3.270833 4.007965 2.018283 21 C 2.400860 2.575602 5.133089 4.709707 6.480541 22 H 2.790747 2.974489 5.321235 4.937669 6.656842 23 H 2.610179 2.329115 5.035269 4.409957 6.320504 24 H 3.274543 3.540549 6.084892 5.691785 7.433375 16 17 18 19 20 16 O 0.000000 17 C 6.415005 0.000000 18 H 6.593122 1.081792 0.000000 19 H 6.216492 1.083824 1.762987 0.000000 20 H 7.377698 1.077850 1.766582 1.766328 0.000000 21 C 1.443310 7.440983 7.545431 7.388475 8.382770 22 H 2.089105 7.545475 7.495216 7.562344 8.520782 23 H 2.094456 7.436177 7.609220 7.494954 8.300468 24 H 2.034230 8.365344 8.503266 8.230494 9.310405 21 22 23 24 21 C 0.000000 22 H 1.083531 0.000000 23 H 1.085313 1.765208 0.000000 24 H 1.078300 1.770902 1.765910 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682969 1.782151 0.114182 2 1 0 -0.995062 2.243139 -0.804820 3 1 0 -1.424589 1.777969 0.887989 4 6 0 0.659215 1.726971 0.446226 5 1 0 1.393954 2.196279 -0.181083 6 1 0 0.944482 1.633264 1.474792 7 6 0 0.561933 -1.035431 0.613778 8 1 0 0.946535 -1.516253 1.492600 9 6 0 -0.803142 -1.030190 0.372052 10 1 0 -1.444098 -1.527974 1.072562 11 6 0 1.431502 -0.206676 -0.059547 12 1 0 1.280502 0.020869 -1.098415 13 6 0 -1.371335 -0.201919 -0.575346 14 1 0 -0.844008 0.035371 -1.471110 15 8 0 -2.707993 -0.030312 -0.777215 16 8 0 2.754614 -0.128018 0.376980 17 6 0 -3.645502 -0.524755 0.194194 18 1 0 -3.668073 -1.606311 0.195313 19 1 0 -3.407973 -0.175866 1.192458 20 1 0 -4.607398 -0.140340 -0.103702 21 6 0 3.753197 -0.497365 -0.597473 22 1 0 3.768036 -1.570913 -0.743460 23 1 0 3.564943 -0.014460 -1.551029 24 1 0 4.702383 -0.164842 -0.208623 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8578749 0.6410306 0.5762768 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 541.8889901447 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.100848811 A.U. after 14 cycles Convg = 0.5932D-08 -V/T = 2.0025 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 -0.002150432 0.005410661 -0.001729960 2 1 -0.000652150 -0.000005424 -0.000105566 3 1 -0.000254472 -0.000515044 0.000407723 4 6 0.002613409 -0.007838260 -0.000559383 5 1 -0.000773094 -0.000725215 0.000698566 6 1 -0.000714566 0.001161132 0.001116206 7 6 0.002645206 0.006258612 0.002416723 8 1 -0.000377888 -0.001491706 0.000345095 9 6 0.006723542 -0.002978888 -0.002326444 10 1 -0.001206684 0.000678816 0.000270227 11 6 -0.002355364 -0.008420296 -0.003755262 12 1 0.000426651 0.001595139 -0.000347079 13 6 -0.010507753 0.015967757 0.004607065 14 1 0.000559734 0.001301152 0.001270830 15 8 0.003975681 -0.013220494 -0.004255741 16 8 0.001852025 0.001978108 0.002597046 17 6 0.001788994 -0.000060993 -0.000892901 18 1 -0.000433881 -0.000346227 0.000308396 19 1 0.000718402 0.000441296 0.000498417 20 1 -0.000320653 -0.000198218 0.000198869 21 6 -0.001509882 0.000376544 -0.000728698 22 1 0.000489051 0.000311083 0.000211215 23 1 -0.000050045 0.000420364 -0.000213439 24 1 -0.000485831 -0.000099897 -0.000031904 ------------------------------------------------------------------- Cartesian Forces: Max 0.015967757 RMS 0.003618746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013379596 RMS 0.001637156 Search for a saddle point. Step number 43 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07091 0.00078 0.00142 0.00246 0.00476 Eigenvalues --- 0.00697 0.01393 0.01845 0.01947 0.02100 Eigenvalues --- 0.02322 0.02404 0.02632 0.03010 0.03637 Eigenvalues --- 0.03919 0.04255 0.04688 0.05030 0.05500 Eigenvalues --- 0.05952 0.06241 0.06633 0.07187 0.07304 Eigenvalues --- 0.07710 0.08794 0.09645 0.10573 0.10868 Eigenvalues --- 0.11094 0.11405 0.12452 0.12971 0.14390 Eigenvalues --- 0.15014 0.15135 0.16170 0.17328 0.18955 Eigenvalues --- 0.19936 0.22176 0.24239 0.31507 0.34670 Eigenvalues --- 0.35977 0.36828 0.38636 0.38986 0.39521 Eigenvalues --- 0.39870 0.40002 0.40121 0.40253 0.40339 Eigenvalues --- 0.40515 0.40558 0.40667 0.40800 0.41153 Eigenvalues --- 0.42366 0.43764 0.48697 0.51703 0.52557 Eigenvalues --- 1.04796 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65368 -0.54682 0.16152 0.14397 -0.13880 R3 D2 D59 D4 D10 1 0.12411 -0.12402 -0.11959 0.11422 0.10867 RFO step: Lambda0=4.624683109D-06 Lambda=-1.96064837D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04515825 RMS(Int)= 0.00131744 Iteration 2 RMS(Cart)= 0.00202316 RMS(Int)= 0.00034613 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00034612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 -0.00058 0.00000 -0.00157 -0.00157 2.02887 R2 2.02544 -0.00008 0.00000 -0.00068 -0.00068 2.02477 R3 2.61490 -0.00648 0.00000 -0.01245 -0.01270 2.60221 R4 4.17703 -0.00135 0.00000 -0.00542 -0.00618 4.17086 R5 6.66036 0.00074 0.00000 -0.05976 -0.06010 6.60025 R6 2.02968 -0.00036 0.00000 -0.00037 -0.00037 2.02931 R7 2.02484 -0.00006 0.00000 -0.00054 -0.00054 2.02429 R8 4.04914 -0.00138 0.00000 -0.01983 -0.01954 4.02960 R9 2.02777 -0.00026 0.00000 0.00041 0.00041 2.02818 R10 2.61977 0.00015 0.00000 0.00207 0.00233 2.62210 R11 2.60231 -0.00567 0.00000 -0.01263 -0.01222 2.59009 R12 2.02591 -0.00006 0.00000 -0.00097 -0.00097 2.02495 R13 2.60922 -0.00501 0.00000 -0.01267 -0.01281 2.59641 R14 2.02987 -0.00032 0.00000 -0.00078 -0.00078 2.02909 R15 2.63708 0.00261 0.00000 0.00746 0.00746 2.64453 R16 2.01482 0.00179 0.00000 0.00284 0.00284 2.01766 R17 2.57506 0.01338 0.00000 0.04016 0.04023 2.61529 R18 2.71689 -0.00098 0.00000 -0.00580 -0.00513 2.71176 R19 2.72746 0.00002 0.00000 -0.00122 -0.00122 2.72624 R20 2.04429 0.00061 0.00000 0.00229 0.00229 2.04658 R21 2.04813 0.00044 0.00000 -0.00253 -0.00178 2.04635 R22 2.03684 -0.00012 0.00000 0.00010 0.00010 2.03694 R23 2.04758 -0.00044 0.00000 0.00051 0.00051 2.04809 R24 2.05094 -0.00022 0.00000 -0.00055 -0.00055 2.05040 R25 2.03769 -0.00001 0.00000 0.00015 0.00015 2.03784 A1 2.00225 -0.00015 0.00000 -0.00203 -0.00197 2.00028 A2 2.09912 -0.00027 0.00000 -0.00016 -0.00027 2.09885 A3 1.59864 0.00046 0.00000 -0.01696 -0.01656 1.58208 A4 1.84985 -0.00029 0.00000 -0.04872 -0.04909 1.80076 A5 2.09180 0.00071 0.00000 0.00951 0.00942 2.10122 A6 1.57703 0.00056 0.00000 0.01701 0.01646 1.59348 A7 0.71054 -0.00060 0.00000 0.00634 0.00720 0.71774 A8 1.91891 -0.00160 0.00000 -0.01600 -0.01600 1.90291 A9 2.28414 0.00049 0.00000 0.04323 0.04354 2.32768 A10 0.87108 0.00128 0.00000 0.01617 0.01648 0.88755 A11 2.10128 -0.00042 0.00000 -0.00440 -0.00439 2.09690 A12 2.08526 0.00100 0.00000 0.01604 0.01629 2.10155 A13 1.90598 0.00155 0.00000 0.01710 0.01583 1.92182 A14 2.00066 -0.00034 0.00000 -0.00649 -0.00672 1.99394 A15 1.58069 -0.00095 0.00000 -0.00230 -0.00159 1.57910 A16 1.62253 -0.00134 0.00000 -0.02925 -0.02888 1.59365 A17 2.09142 -0.00111 0.00000 -0.00435 -0.00439 2.08703 A18 2.03062 0.00152 0.00000 0.00954 0.00944 2.04006 A19 2.13442 -0.00033 0.00000 -0.00292 -0.00288 2.13154 A20 2.06351 -0.00088 0.00000 -0.00297 -0.00290 2.06061 A21 2.12600 -0.00066 0.00000 -0.00694 -0.00749 2.11851 A22 2.07242 0.00170 0.00000 0.01412 0.01436 2.08678 A23 1.77225 -0.00070 0.00000 0.00506 0.00476 1.77701 A24 1.55725 -0.00018 0.00000 -0.00062 -0.00059 1.55666 A25 1.78957 0.00023 0.00000 -0.00285 -0.00269 1.78687 A26 2.10785 0.00077 0.00000 0.01041 0.01045 2.11830 A27 2.07109 0.00012 0.00000 -0.00551 -0.00549 2.06559 A28 2.00852 -0.00057 0.00000 -0.00539 -0.00541 2.00311 A29 1.76833 0.00004 0.00000 -0.01086 -0.01127 1.75706 A30 1.47895 0.00062 0.00000 0.01036 0.01058 1.48953 A31 1.81177 -0.00051 0.00000 0.01185 0.01152 1.82329 A32 2.10186 0.00030 0.00000 0.01345 0.01328 2.11514 A33 2.19057 -0.00116 0.00000 -0.01400 -0.01375 2.17682 A34 1.90992 0.00095 0.00000 -0.00195 -0.00181 1.90811 A35 2.09005 0.00002 0.00000 0.00205 0.00188 2.09193 A36 2.01570 0.00509 0.00000 0.00243 0.00243 2.01812 A37 1.93707 0.00047 0.00000 0.00130 0.00137 1.93844 A38 1.94841 -0.00088 0.00000 -0.00075 -0.00049 1.94793 A39 1.84683 -0.00011 0.00000 0.00119 0.00098 1.84781 A40 1.90229 0.00002 0.00000 0.00004 -0.00018 1.90211 A41 1.91584 -0.00025 0.00000 -0.00411 -0.00410 1.91174 A42 1.91276 0.00076 0.00000 0.00228 0.00237 1.91513 A43 1.63734 0.00191 0.00000 0.02419 0.02373 1.66106 A44 1.93263 0.00059 0.00000 0.00078 0.00078 1.93341 A45 1.93833 0.00006 0.00000 0.00088 0.00088 1.93921 A46 1.86152 -0.00014 0.00000 -0.00080 -0.00080 1.86071 A47 1.90164 -0.00011 0.00000 0.00014 0.00014 1.90179 A48 1.91991 -0.00036 0.00000 -0.00161 -0.00161 1.91830 A49 1.90955 -0.00005 0.00000 0.00057 0.00057 1.91012 D1 0.06537 0.00007 0.00000 -0.02015 -0.02023 0.04514 D2 2.72597 0.00054 0.00000 -0.00975 -0.00960 2.71637 D3 -1.72362 0.00042 0.00000 -0.02671 -0.02679 -1.75042 D4 -2.60995 -0.00060 0.00000 -0.03747 -0.03765 -2.64760 D5 0.05065 -0.00013 0.00000 -0.02707 -0.02702 0.02363 D6 1.88424 -0.00025 0.00000 -0.04403 -0.04421 1.84003 D7 1.88482 -0.00059 0.00000 -0.05289 -0.05221 1.83262 D8 -1.73776 -0.00013 0.00000 -0.04249 -0.04157 -1.77934 D9 0.09583 -0.00024 0.00000 -0.05945 -0.05877 0.03706 D10 2.82212 -0.00026 0.00000 -0.05221 -0.05329 2.76883 D11 -0.80046 0.00020 0.00000 -0.04181 -0.04266 -0.84312 D12 1.03313 0.00009 0.00000 -0.05877 -0.05985 0.97328 D13 2.92999 0.00066 0.00000 0.05301 0.05299 2.98298 D14 0.83531 0.00024 0.00000 0.03755 0.03777 0.87307 D15 -1.06267 -0.00088 0.00000 0.03735 0.03720 -1.02547 D16 -1.35057 0.00054 0.00000 0.05122 0.05106 -1.29950 D17 2.83794 0.00013 0.00000 0.03576 0.03584 2.87378 D18 0.93996 -0.00100 0.00000 0.03556 0.03528 0.97524 D19 0.78093 0.00118 0.00000 0.06516 0.06449 0.84542 D20 -1.31375 0.00076 0.00000 0.04971 0.04927 -1.26448 D21 3.07146 -0.00036 0.00000 0.04951 0.04870 3.12016 D22 -1.43894 -0.00048 0.00000 -0.00143 -0.00172 -1.44066 D23 2.74956 -0.00090 0.00000 -0.01689 -0.01694 2.73262 D24 0.85159 -0.00202 0.00000 -0.01709 -0.01751 0.83408 D25 0.70319 0.00014 0.00000 0.05413 0.05384 0.75704 D26 2.61450 0.00030 0.00000 0.10545 0.10541 2.71991 D27 -2.09439 0.00046 0.00000 0.07752 0.07814 -2.01625 D28 -0.66283 -0.00136 0.00000 0.02532 0.02562 -0.63721 D29 -0.95162 -0.00061 0.00000 0.04466 0.04466 -0.90696 D30 1.16538 0.00006 0.00000 0.05575 0.05579 1.22117 D31 -3.10112 -0.00055 0.00000 0.04980 0.04984 -3.05128 D32 -3.09195 -0.00011 0.00000 0.04639 0.04634 -3.04562 D33 -0.97496 0.00056 0.00000 0.05748 0.05746 -0.91749 D34 1.04173 -0.00006 0.00000 0.05152 0.05152 1.09325 D35 1.18938 0.00033 0.00000 0.05405 0.05392 1.24329 D36 -2.97681 0.00101 0.00000 0.06514 0.06504 -2.91177 D37 -0.96013 0.00039 0.00000 0.05918 0.05910 -0.90103 D38 -0.01721 -0.00015 0.00000 -0.00078 -0.00053 -0.01773 D39 2.90145 0.00088 0.00000 0.02280 0.02277 2.92422 D40 -2.90339 -0.00072 0.00000 -0.01280 -0.01226 -2.91565 D41 0.01526 0.00031 0.00000 0.01079 0.01104 0.02631 D42 -1.86123 -0.00037 0.00000 -0.02078 -0.02071 -1.88194 D43 2.74545 0.00008 0.00000 -0.02596 -0.02585 2.71960 D44 0.08222 -0.00050 0.00000 -0.02327 -0.02322 0.05901 D45 1.03329 -0.00016 0.00000 -0.01099 -0.01112 1.02216 D46 -0.64322 0.00028 0.00000 -0.01618 -0.01626 -0.65948 D47 2.97674 -0.00030 0.00000 -0.01349 -0.01363 2.96311 D48 -0.98440 -0.00145 0.00000 -0.02934 -0.02909 -1.01349 D49 0.59548 -0.00064 0.00000 -0.02077 -0.02065 0.57483 D50 -3.01282 -0.00013 0.00000 -0.02767 -0.02696 -3.03977 D51 1.93316 -0.00074 0.00000 -0.00777 -0.00762 1.92553 D52 -2.77015 0.00008 0.00000 0.00081 0.00082 -2.76933 D53 -0.09526 0.00058 0.00000 -0.00609 -0.00549 -0.10075 D54 -2.23948 -0.00051 0.00000 -0.08524 -0.08537 -2.32484 D55 2.10983 0.00014 0.00000 -0.08706 -0.08695 2.02289 D56 -0.57983 -0.00076 0.00000 -0.08877 -0.08877 -0.66860 D57 -1.78907 0.00142 0.00000 0.04468 0.04521 -1.74386 D58 0.21918 0.00032 0.00000 0.03205 0.03185 0.25103 D59 2.93677 0.00070 0.00000 0.02974 0.03010 2.96688 D60 -1.21375 -0.00053 0.00000 -0.00154 -0.00184 -1.21559 D61 0.91229 -0.00079 0.00000 -0.00110 -0.00144 0.91085 D62 2.99208 -0.00042 0.00000 0.00197 0.00176 2.99384 D63 -1.28580 0.00053 0.00000 0.08279 0.08279 -1.20301 D64 0.82942 0.00084 0.00000 0.08409 0.08410 0.91351 D65 2.90874 0.00072 0.00000 0.08478 0.08478 2.99352 D66 0.04748 -0.00087 0.00000 -0.01568 -0.01602 0.03146 D67 2.19346 -0.00084 0.00000 -0.01452 -0.01473 2.17873 D68 -1.99277 -0.00068 0.00000 -0.01813 -0.01842 -2.01119 Item Value Threshold Converged? Maximum Force 0.013380 0.000450 NO RMS Force 0.001637 0.000300 NO Maximum Displacement 0.198968 0.001800 NO RMS Displacement 0.045072 0.001200 NO Predicted change in Energy=-1.132467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536881 2.186128 -1.346271 2 1 0 2.405614 1.917108 -0.775641 3 1 0 1.437842 1.668305 -2.279050 4 6 0 0.939816 3.413532 -1.164053 5 1 0 1.364984 4.123791 -0.479983 6 1 0 0.352865 3.852331 -1.945356 7 6 0 -1.467526 2.210919 -0.546898 8 1 0 -2.360408 2.490371 -1.072793 9 6 0 -0.915634 0.954741 -0.753642 10 1 0 -1.415371 0.289464 -1.428846 11 6 0 -0.778869 3.215045 0.082440 12 1 0 -0.132437 3.012517 0.915534 13 6 0 0.346341 0.645368 -0.307013 14 1 0 0.735819 1.073687 0.590110 15 8 0 1.008018 -0.540672 -0.573121 16 8 0 -1.317515 4.506435 0.058650 17 6 0 0.522933 -1.413769 -1.603472 18 1 0 -0.415106 -1.872123 -1.315569 19 1 0 0.385124 -0.887601 -2.539844 20 1 0 1.275354 -2.176455 -1.721982 21 6 0 -1.695186 5.048769 1.341036 22 1 0 -2.553017 4.522606 1.743408 23 1 0 -0.876414 4.982275 2.049885 24 1 0 -1.944069 6.085022 1.176304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073633 0.000000 3 H 1.071460 1.805194 0.000000 4 C 1.377029 2.130425 2.130039 0.000000 5 H 2.129447 2.457596 3.044891 1.073866 0.000000 6 H 2.130030 3.054029 2.461401 1.071210 1.801498 7 C 3.109030 3.890997 3.425776 2.760878 3.418577 8 H 3.918701 4.809563 4.069097 3.428124 4.110722 9 C 2.807552 3.457936 2.893940 3.107536 3.913948 10 H 3.509978 4.204264 3.280987 3.921329 4.830402 11 C 2.909052 3.544274 3.589268 2.132374 2.395463 12 H 2.930068 3.240632 3.805003 2.373862 2.329091 13 C 2.207122 2.465268 2.475219 2.957949 3.628634 14 H 2.372508 2.316214 3.013052 2.931480 3.293035 15 O 2.883210 2.834603 2.823920 3.998698 4.679030 16 O 3.937664 4.611111 4.594759 2.790157 2.762669 17 C 3.748800 3.914657 3.285217 4.865153 5.712780 18 H 4.503398 4.754604 4.110516 5.458655 6.310144 19 H 3.492702 3.880874 2.776488 4.549750 5.506106 20 H 4.386535 4.350898 3.888305 5.627773 6.422126 21 C 5.085527 5.577113 5.860753 3.986566 3.679176 22 H 5.633161 6.141844 6.344616 4.677954 4.522527 23 H 5.017599 5.305709 5.922656 4.011114 3.487275 24 H 5.803600 6.332562 6.548601 4.575032 4.188023 6 7 8 9 10 6 H 0.000000 7 C 2.822010 0.000000 8 H 3.158822 1.073265 0.000000 9 C 3.380133 1.387556 2.132461 0.000000 10 H 4.010918 2.114839 2.421541 1.071556 0.000000 11 C 2.408093 1.370614 2.088296 2.413858 3.353826 12 H 3.020844 2.136289 3.031491 2.762967 3.815371 13 C 3.601225 2.408030 3.364067 1.373961 2.118681 14 H 3.781018 2.727785 3.789309 2.132396 3.052673 15 O 4.648734 3.701386 4.558858 2.443212 2.700779 16 O 2.689621 2.378778 2.536199 3.665495 4.472702 17 C 5.279926 4.268095 4.882375 2.898539 2.586218 18 H 5.809973 4.285985 4.782728 2.925311 2.384495 19 H 4.777176 4.123708 4.593569 2.876927 2.421070 20 H 6.103044 5.305965 5.951427 3.942398 3.661514 21 C 4.052944 3.416068 3.579734 4.664381 5.513759 22 H 4.743459 3.430407 3.478227 4.652520 5.410816 23 H 4.330110 3.843580 4.261800 4.907375 5.866389 24 H 4.472760 4.266755 4.260668 5.576931 6.376114 11 12 13 14 15 11 C 0.000000 12 H 1.073750 0.000000 13 C 2.832139 2.706888 0.000000 14 H 2.671596 2.149146 1.067698 0.000000 15 O 4.210479 4.017696 1.383951 2.008321 0.000000 16 O 1.399426 2.090563 4.220185 4.035144 5.592899 17 C 5.095381 5.134872 2.439680 3.323336 1.435001 18 H 5.288291 5.377492 2.816868 3.692430 2.085491 19 H 5.006291 5.236260 2.708696 3.710289 2.091974 20 H 6.045167 5.988639 3.290576 4.024959 2.016714 21 C 2.405462 2.601838 5.125802 4.719635 6.497166 22 H 2.759734 2.970682 5.257706 4.903222 6.609392 23 H 2.646405 2.391694 5.085161 4.472952 6.397983 24 H 3.284966 3.576353 6.085725 5.713047 7.461577 16 17 18 19 20 16 O 0.000000 17 C 6.418622 0.000000 18 H 6.587019 1.083002 0.000000 19 H 6.224690 1.082884 1.763094 0.000000 20 H 7.386111 1.077901 1.765063 1.767075 0.000000 21 C 1.442663 7.440066 7.522958 7.391171 8.391070 22 H 2.089291 7.476873 7.404090 7.499950 8.458296 23 H 2.094280 7.497638 7.649958 7.557283 8.372843 24 H 2.033140 8.369297 8.477223 8.237255 9.328277 21 22 23 24 21 C 0.000000 22 H 1.083801 0.000000 23 H 1.085023 1.765283 0.000000 24 H 1.078378 1.770190 1.766092 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707161 1.784073 0.127338 2 1 0 -1.069041 2.234108 -0.777758 3 1 0 -1.417429 1.761295 0.929227 4 6 0 0.643699 1.747362 0.391990 5 1 0 1.338737 2.205719 -0.286257 6 1 0 0.996824 1.673901 1.400651 7 6 0 0.580091 -1.003879 0.613524 8 1 0 0.973054 -1.483581 1.489517 9 6 0 -0.788446 -1.010479 0.384672 10 1 0 -1.415381 -1.515663 1.091761 11 6 0 1.430366 -0.178690 -0.075445 12 1 0 1.282989 0.030979 -1.118161 13 6 0 -1.357718 -0.205564 -0.572307 14 1 0 -0.836779 0.036706 -1.472256 15 8 0 -2.719220 -0.070643 -0.780705 16 8 0 2.755756 -0.075623 0.361718 17 6 0 -3.643894 -0.544536 0.209059 18 1 0 -3.645159 -1.626599 0.254144 19 1 0 -3.412948 -0.151330 1.191246 20 1 0 -4.614712 -0.195687 -0.103495 21 6 0 3.756206 -0.554115 -0.561008 22 1 0 3.702040 -1.631848 -0.661928 23 1 0 3.633524 -0.101719 -1.539559 24 1 0 4.713133 -0.271177 -0.152183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8648020 0.6412059 0.5752049 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.0004096777 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.101960269 A.U. after 13 cycles Convg = 0.2461D-08 -V/T = 2.0025 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 0.000063870 -0.000322342 -0.000390460 2 1 0.000103444 0.000052469 -0.000043242 3 1 -0.000505293 -0.000005038 -0.000063787 4 6 0.000064972 -0.000148540 -0.000567261 5 1 0.000151106 -0.000244569 0.000161754 6 1 0.000242322 0.000378343 0.000030895 7 6 -0.000270346 0.000028359 -0.000301815 8 1 0.000549698 -0.000442357 -0.000141440 9 6 0.000172467 -0.000092633 -0.000070417 10 1 0.000002567 -0.000122440 0.000152841 11 6 -0.002312889 -0.001361014 -0.000060963 12 1 0.000510011 0.000725466 -0.000184315 13 6 -0.000100550 -0.001332896 -0.000184063 14 1 0.000235012 -0.000065225 -0.000162687 15 8 -0.000146447 0.001907455 0.001374560 16 8 0.002195132 0.000668943 0.001340560 17 6 -0.000509755 -0.000302848 -0.000230613 18 1 0.000026036 -0.000068255 -0.000091995 19 1 0.000552786 0.000366711 -0.000389875 20 1 -0.000010212 -0.000031861 -0.000056970 21 6 -0.001388905 -0.000136480 -0.000130279 22 1 0.000452294 0.000429906 0.000203633 23 1 0.000089050 0.000209797 -0.000047024 24 1 -0.000166368 -0.000090950 -0.000147037 ------------------------------------------------------------------- Cartesian Forces: Max 0.002312889 RMS 0.000623904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002579306 RMS 0.000354588 Search for a saddle point. Step number 44 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 37 38 39 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07089 -0.00013 0.00162 0.00247 0.00480 Eigenvalues --- 0.00676 0.01406 0.01879 0.01942 0.02093 Eigenvalues --- 0.02322 0.02399 0.02632 0.03007 0.03635 Eigenvalues --- 0.03917 0.04277 0.04697 0.05033 0.05516 Eigenvalues --- 0.05955 0.06236 0.06606 0.07174 0.07317 Eigenvalues --- 0.07710 0.08794 0.09649 0.10573 0.10868 Eigenvalues --- 0.11101 0.11425 0.12462 0.12969 0.14419 Eigenvalues --- 0.15061 0.15157 0.16173 0.17345 0.19060 Eigenvalues --- 0.19949 0.22178 0.24250 0.31502 0.34866 Eigenvalues --- 0.35988 0.36876 0.38654 0.38986 0.39520 Eigenvalues --- 0.39869 0.40003 0.40125 0.40253 0.40341 Eigenvalues --- 0.40514 0.40557 0.40666 0.40799 0.41162 Eigenvalues --- 0.42360 0.43761 0.48716 0.51669 0.52531 Eigenvalues --- 1.04725 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65348 -0.54668 0.16129 0.14503 -0.13723 D2 R3 D59 D4 D10 1 -0.12471 0.12446 -0.12057 0.11550 0.11275 RFO step: Lambda0=4.664638612D-06 Lambda=-1.12674723D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.980 Iteration 1 RMS(Cart)= 0.09006049 RMS(Int)= 0.02542426 Iteration 2 RMS(Cart)= 0.06227313 RMS(Int)= 0.00319342 Iteration 3 RMS(Cart)= 0.00430759 RMS(Int)= 0.00128783 Iteration 4 RMS(Cart)= 0.00001089 RMS(Int)= 0.00128781 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00128781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02887 0.00005 0.00000 -0.00001 -0.00001 2.02887 R2 2.02477 0.00010 0.00000 0.00171 0.00171 2.02647 R3 2.60221 -0.00017 0.00000 0.00693 0.00634 2.60855 R4 4.17086 0.00017 0.00000 -0.02312 -0.02506 4.14580 R5 6.60025 -0.00052 0.00000 -0.21623 -0.21750 6.38275 R6 2.02931 0.00000 0.00000 0.00086 0.00086 2.03017 R7 2.02429 0.00000 0.00000 -0.00022 -0.00022 2.02407 R8 4.02960 0.00059 0.00000 0.00382 0.00465 4.03425 R9 2.02818 -0.00050 0.00000 -0.00014 -0.00014 2.02804 R10 2.62210 0.00016 0.00000 -0.00126 -0.00067 2.62143 R11 2.59009 0.00054 0.00000 0.00236 0.00344 2.59352 R12 2.02495 -0.00002 0.00000 0.00010 0.00010 2.02505 R13 2.59641 -0.00024 0.00000 0.00380 0.00333 2.59974 R14 2.02909 0.00003 0.00000 0.00054 0.00054 2.02963 R15 2.64453 0.00052 0.00000 0.00276 0.00276 2.64730 R16 2.01766 -0.00008 0.00000 -0.00121 -0.00121 2.01644 R17 2.61529 -0.00141 0.00000 -0.03022 -0.03032 2.58497 R18 2.71176 0.00097 0.00000 0.01108 0.01344 2.72520 R19 2.72624 0.00031 0.00000 0.00446 0.00446 2.73069 R20 2.04658 -0.00002 0.00000 -0.00188 -0.00188 2.04470 R21 2.04635 0.00029 0.00000 0.00373 0.00618 2.05253 R22 2.03694 0.00002 0.00000 -0.00022 -0.00022 2.03672 R23 2.04809 -0.00049 0.00000 -0.00150 -0.00150 2.04658 R24 2.05040 0.00002 0.00000 -0.00012 -0.00012 2.05028 R25 2.03784 -0.00003 0.00000 0.00019 0.00019 2.03803 A1 2.00028 0.00007 0.00000 0.00694 0.00723 2.00751 A2 2.09885 -0.00015 0.00000 0.00310 0.00300 2.10185 A3 1.58208 -0.00006 0.00000 -0.02576 -0.02343 1.55865 A4 1.80076 0.00000 0.00000 -0.10999 -0.11205 1.68871 A5 2.10122 0.00009 0.00000 -0.01153 -0.01117 2.09004 A6 1.59348 0.00001 0.00000 0.03584 0.03277 1.62626 A7 0.71774 -0.00017 0.00000 0.02029 0.02765 0.74539 A8 1.90291 0.00003 0.00000 -0.00485 -0.00533 1.89758 A9 2.32768 0.00019 0.00000 0.11089 0.11303 2.44071 A10 0.88755 0.00020 0.00000 0.03887 0.04042 0.92798 A11 2.09690 -0.00024 0.00000 -0.01174 -0.01190 2.08500 A12 2.10155 0.00020 0.00000 0.01011 0.01080 2.11234 A13 1.92182 0.00005 0.00000 -0.00211 -0.00619 1.91562 A14 1.99394 0.00000 0.00000 -0.00152 -0.00169 1.99224 A15 1.57910 0.00002 0.00000 0.02332 0.02557 1.60467 A16 1.59365 0.00001 0.00000 -0.01399 -0.01254 1.58111 A17 2.08703 -0.00041 0.00000 -0.00139 -0.00179 2.08524 A18 2.04006 0.00046 0.00000 0.00871 0.00814 2.04821 A19 2.13154 -0.00005 0.00000 -0.00973 -0.00903 2.12251 A20 2.06061 0.00007 0.00000 0.01051 0.01059 2.07120 A21 2.11851 0.00008 0.00000 -0.00871 -0.00955 2.10897 A22 2.08678 -0.00016 0.00000 -0.00261 -0.00200 2.08478 A23 1.77701 -0.00027 0.00000 0.01393 0.01276 1.78977 A24 1.55666 0.00002 0.00000 -0.00332 -0.00340 1.55326 A25 1.78687 -0.00057 0.00000 -0.01669 -0.01586 1.77101 A26 2.11830 0.00005 0.00000 0.00421 0.00470 2.12300 A27 2.06559 0.00085 0.00000 0.01246 0.01229 2.07789 A28 2.00311 -0.00056 0.00000 -0.01511 -0.01530 1.98781 A29 1.75706 -0.00003 0.00000 -0.01184 -0.01310 1.74396 A30 1.48953 0.00001 0.00000 0.00491 0.00526 1.49480 A31 1.82329 -0.00019 0.00000 -0.00837 -0.00851 1.81478 A32 2.11514 0.00010 0.00000 -0.00455 -0.00501 2.11013 A33 2.17682 0.00022 0.00000 0.01471 0.01485 2.19167 A34 1.90811 -0.00024 0.00000 -0.00392 -0.00317 1.90494 A35 2.09193 0.00005 0.00000 -0.00461 -0.00430 2.08763 A36 2.01812 0.00258 0.00000 -0.00876 -0.00876 2.00936 A37 1.93844 0.00001 0.00000 0.00248 0.00318 1.94162 A38 1.94793 0.00008 0.00000 -0.00794 -0.00694 1.94099 A39 1.84781 0.00010 0.00000 -0.00025 -0.00150 1.84630 A40 1.90211 -0.00003 0.00000 0.00578 0.00531 1.90743 A41 1.91174 -0.00004 0.00000 0.00150 0.00153 1.91327 A42 1.91513 -0.00012 0.00000 -0.00173 -0.00178 1.91334 A43 1.66106 -0.00018 0.00000 0.03572 0.03388 1.69494 A44 1.93341 0.00072 0.00000 0.00273 0.00273 1.93614 A45 1.93921 -0.00006 0.00000 -0.00106 -0.00106 1.93815 A46 1.86071 -0.00034 0.00000 -0.00553 -0.00553 1.85518 A47 1.90179 -0.00012 0.00000 -0.00052 -0.00052 1.90126 A48 1.91830 -0.00019 0.00000 0.00217 0.00217 1.92047 A49 1.91012 -0.00002 0.00000 0.00222 0.00222 1.91234 D1 0.04514 -0.00001 0.00000 -0.06228 -0.06272 -0.01758 D2 2.71637 -0.00010 0.00000 -0.07036 -0.06997 2.64640 D3 -1.75042 0.00004 0.00000 -0.08434 -0.08468 -1.83510 D4 -2.64760 -0.00006 0.00000 -0.06021 -0.06211 -2.70971 D5 0.02363 -0.00015 0.00000 -0.06829 -0.06936 -0.04573 D6 1.84003 0.00000 0.00000 -0.08227 -0.08408 1.75595 D7 1.83262 -0.00014 0.00000 -0.09635 -0.09414 1.73847 D8 -1.77934 -0.00024 0.00000 -0.10444 -0.10140 -1.88073 D9 0.03706 -0.00009 0.00000 -0.11841 -0.11611 -0.07905 D10 2.76883 0.00011 0.00000 -0.07596 -0.07805 2.69078 D11 -0.84312 0.00002 0.00000 -0.08405 -0.08530 -0.92842 D12 0.97328 0.00017 0.00000 -0.09802 -0.10002 0.87326 D13 2.98298 0.00002 0.00000 0.10564 0.10554 3.08851 D14 0.87307 -0.00008 0.00000 0.10964 0.10998 0.98305 D15 -1.02547 0.00016 0.00000 0.11250 0.11200 -0.91347 D16 -1.29950 0.00009 0.00000 0.11263 0.11235 -1.18716 D17 2.87378 -0.00001 0.00000 0.11663 0.11679 2.99057 D18 0.97524 0.00023 0.00000 0.11949 0.11881 1.09405 D19 0.84542 0.00020 0.00000 0.11413 0.11291 0.95833 D20 -1.26448 0.00010 0.00000 0.11813 0.11736 -1.14713 D21 3.12016 0.00035 0.00000 0.12099 0.11938 -3.04365 D22 -1.44066 0.00003 0.00000 -0.02557 -0.02649 -1.46715 D23 2.73262 -0.00007 0.00000 -0.02157 -0.02205 2.71057 D24 0.83408 0.00017 0.00000 -0.01871 -0.02002 0.81406 D25 0.75704 0.00020 0.00000 0.13404 0.13214 0.88918 D26 2.71991 0.00034 0.00000 0.26592 0.26322 2.98313 D27 -2.01625 0.00013 0.00000 0.13530 0.13695 -1.87930 D28 -0.63721 0.00021 0.00000 0.05827 0.05978 -0.57743 D29 -0.90696 0.00009 0.00000 0.08817 0.08738 -0.81957 D30 1.22117 0.00011 0.00000 0.09330 0.09288 1.31405 D31 -3.05128 -0.00051 0.00000 0.07552 0.07517 -2.97611 D32 -3.04562 0.00033 0.00000 0.09125 0.09065 -2.95497 D33 -0.91749 0.00035 0.00000 0.09638 0.09614 -0.82135 D34 1.09325 -0.00027 0.00000 0.07860 0.07843 1.17168 D35 1.24329 0.00032 0.00000 0.09238 0.09202 1.33531 D36 -2.91177 0.00035 0.00000 0.09750 0.09752 -2.81425 D37 -0.90103 -0.00028 0.00000 0.07973 0.07980 -0.82123 D38 -0.01773 -0.00014 0.00000 -0.03183 -0.03115 -0.04888 D39 2.92422 -0.00018 0.00000 -0.03663 -0.03671 2.88752 D40 -2.91565 -0.00016 0.00000 -0.02127 -0.01963 -2.93528 D41 0.02631 -0.00020 0.00000 -0.02607 -0.02519 0.00112 D42 -1.88194 0.00020 0.00000 0.01925 0.01912 -1.86282 D43 2.71960 0.00034 0.00000 0.01321 0.01369 2.73329 D44 0.05901 -0.00031 0.00000 0.01355 0.01371 0.07272 D45 1.02216 0.00011 0.00000 0.00771 0.00659 1.02875 D46 -0.65948 0.00024 0.00000 0.00167 0.00115 -0.65833 D47 2.96311 -0.00040 0.00000 0.00200 0.00118 2.96429 D48 -1.01349 -0.00004 0.00000 -0.01785 -0.01666 -1.03015 D49 0.57483 -0.00003 0.00000 -0.02014 -0.01933 0.55550 D50 -3.03977 0.00012 0.00000 -0.00454 -0.00192 -3.04170 D51 1.92553 -0.00005 0.00000 -0.02127 -0.02087 1.90467 D52 -2.76933 -0.00004 0.00000 -0.02356 -0.02353 -2.79286 D53 -0.10075 0.00011 0.00000 -0.00795 -0.00613 -0.10688 D54 -2.32484 -0.00022 0.00000 -0.35516 -0.35574 -2.68058 D55 2.02289 0.00011 0.00000 -0.36659 -0.36611 1.65677 D56 -0.66860 -0.00062 0.00000 -0.37089 -0.37079 -1.03939 D57 -1.74386 0.00016 0.00000 0.06287 0.06460 -1.67926 D58 0.25103 0.00008 0.00000 0.04826 0.04805 0.29907 D59 2.96688 0.00029 0.00000 0.06146 0.06265 3.02953 D60 -1.21559 0.00008 0.00000 0.03262 0.03166 -1.18392 D61 0.91085 0.00010 0.00000 0.03624 0.03585 0.94670 D62 2.99384 0.00007 0.00000 0.02964 0.02902 3.02285 D63 -1.20301 0.00023 0.00000 0.15539 0.15539 -1.04762 D64 0.91351 0.00053 0.00000 0.15587 0.15587 1.06938 D65 2.99352 0.00026 0.00000 0.15460 0.15461 -3.13506 D66 0.03146 0.00017 0.00000 -0.03211 -0.03438 -0.00292 D67 2.17873 0.00021 0.00000 -0.03025 -0.03132 2.14741 D68 -2.01119 0.00007 0.00000 -0.02592 -0.02727 -2.03846 Item Value Threshold Converged? Maximum Force 0.002579 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.616111 0.001800 NO RMS Displacement 0.139472 0.001200 NO Predicted change in Energy=-1.098971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512933 2.135772 -1.471019 2 1 0 2.419212 1.779281 -1.019077 3 1 0 1.257731 1.671185 -2.403219 4 6 0 1.038182 3.399520 -1.182896 5 1 0 1.574429 4.019891 -0.488820 6 1 0 0.450832 3.944072 -1.894040 7 6 0 -1.398420 2.278188 -0.462058 8 1 0 -2.294904 2.584721 -0.966140 9 6 0 -0.899636 1.000997 -0.672584 10 1 0 -1.450130 0.331455 -1.302676 11 6 0 -0.640470 3.258171 0.128464 12 1 0 0.032872 3.039688 0.936195 13 6 0 0.380905 0.672457 -0.291931 14 1 0 0.833843 1.129436 0.559319 15 8 0 1.007675 -0.515720 -0.549926 16 8 0 -1.110411 4.577872 0.122709 17 6 0 0.485338 -1.389930 -1.571007 18 1 0 -0.473398 -1.800467 -1.282859 19 1 0 0.382554 -0.869635 -2.518878 20 1 0 1.204663 -2.186255 -1.671289 21 6 0 -1.833105 4.977064 1.308646 22 1 0 -2.707266 4.355124 1.456745 23 1 0 -1.202446 4.913369 2.189187 24 1 0 -2.130947 6.001539 1.150988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073629 0.000000 3 H 1.072364 1.810130 0.000000 4 C 1.380386 2.135242 2.127095 0.000000 5 H 2.125654 2.452584 3.046579 1.074319 0.000000 6 H 2.139382 3.053916 2.465028 1.071094 1.800794 7 C 3.084519 3.890179 3.345400 2.777414 3.445588 8 H 3.867309 4.782722 3.939665 3.438073 4.154429 9 C 2.783109 3.426446 2.845783 3.125456 3.907491 10 H 3.473275 4.141067 3.215367 3.952097 4.838892 11 C 2.907795 3.586869 3.539931 2.134835 2.422196 12 H 2.966871 3.332617 3.811137 2.372904 2.316865 13 C 2.193860 2.430740 2.494758 2.943248 3.559295 14 H 2.365618 2.329598 3.041349 2.868859 3.162561 15 O 2.852036 2.734880 2.877460 3.966194 4.571293 16 O 3.922469 4.646938 4.520757 2.776612 2.809569 17 C 3.673761 3.753451 3.264903 4.836848 5.623470 18 H 4.413036 4.609921 4.037869 5.416155 6.220986 19 H 3.377608 3.662531 2.689810 4.521104 5.426709 20 H 4.337632 4.198331 3.926624 5.609557 6.328602 21 C 5.195714 5.807436 5.853208 4.115910 3.969678 22 H 5.595302 6.248635 6.150126 4.680733 4.714924 23 H 5.337175 5.764709 6.136320 4.322394 3.959931 24 H 5.924267 6.575759 6.547328 4.718146 4.510622 6 7 8 9 10 6 H 0.000000 7 C 2.871494 0.000000 8 H 3.201234 1.073194 0.000000 9 C 3.460840 1.387200 2.130993 0.000000 10 H 4.124848 2.121104 2.429837 1.071609 0.000000 11 C 2.398317 1.372433 2.094957 2.409084 3.356990 12 H 3.000472 2.140932 3.040462 2.759348 3.813970 13 C 3.643502 2.402772 3.357271 1.375725 2.119098 14 H 3.753378 2.710321 3.772789 2.130500 3.052922 15 O 4.691105 3.688216 4.548956 2.439941 2.706501 16 O 2.628015 2.390283 2.561497 3.670281 4.492126 17 C 5.343886 4.270058 4.888094 2.905485 2.604074 18 H 5.850425 4.262019 4.758999 2.898674 2.345099 19 H 4.854571 4.160669 4.638141 2.924393 2.506092 20 H 6.180516 5.307497 5.958726 3.947664 3.677317 21 C 4.067019 3.257035 3.333349 4.539356 5.342973 22 H 4.622804 3.115854 3.028983 4.364830 5.038324 23 H 4.510611 3.743219 4.070891 4.856757 5.766142 24 H 4.491209 4.123331 4.022904 5.463238 6.215612 11 12 13 14 15 11 C 0.000000 12 H 1.074036 0.000000 13 C 2.811736 2.689461 0.000000 14 H 2.625024 2.105387 1.067057 0.000000 15 O 4.173590 3.974887 1.367906 1.991778 0.000000 16 O 1.400888 2.082035 4.200979 3.982771 5.557285 17 C 5.075480 5.110020 2.429070 3.317672 1.442112 18 H 5.254481 5.348608 2.797700 3.699571 2.093166 19 H 5.009370 5.229016 2.708753 3.698005 2.095902 20 H 6.023737 5.956722 3.279243 4.013343 2.021619 21 C 2.402041 2.715514 5.098366 4.741133 6.457167 22 H 2.690591 3.083780 5.114363 4.873386 6.446134 23 H 2.702235 2.570346 5.162197 4.595769 6.470115 24 H 3.285292 3.674345 6.065520 5.733886 7.430931 16 17 18 19 20 16 O 0.000000 17 C 6.405447 0.000000 18 H 6.562364 1.082009 0.000000 19 H 6.235565 1.086154 1.768289 0.000000 20 H 7.370985 1.077784 1.765105 1.768546 0.000000 21 C 1.445021 7.362486 7.382387 7.330960 8.331938 22 H 2.092657 7.236411 7.098373 7.256078 8.238775 23 H 2.095557 7.531218 7.593564 7.623728 8.432206 24 H 2.031177 8.299881 8.339208 8.185270 9.280707 21 22 23 24 21 C 0.000000 22 H 1.083006 0.000000 23 H 1.084961 1.764254 0.000000 24 H 1.078478 1.770965 1.767509 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796119 1.762728 0.159099 2 1 0 -1.285995 2.191633 -0.694565 3 1 0 -1.405985 1.678345 1.037113 4 6 0 0.577219 1.827168 0.282602 5 1 0 1.155908 2.296469 -0.491373 6 1 0 1.045098 1.836133 1.246060 7 6 0 0.640052 -0.931641 0.597332 8 1 0 1.066258 -1.356016 1.486151 9 6 0 -0.729748 -1.009765 0.392714 10 1 0 -1.327619 -1.535236 1.110193 11 6 0 1.430093 -0.084113 -0.138266 12 1 0 1.251673 0.087442 -1.183392 13 6 0 -1.345309 -0.234811 -0.562876 14 1 0 -0.834953 0.037893 -1.459413 15 8 0 -2.694612 -0.151319 -0.771628 16 8 0 2.761555 0.113346 0.249944 17 6 0 -3.603472 -0.605112 0.251960 18 1 0 -3.550133 -1.678688 0.375792 19 1 0 -3.396165 -0.123511 1.203177 20 1 0 -4.588471 -0.328354 -0.086863 21 6 0 3.727239 -0.727033 -0.420358 22 1 0 3.520972 -1.774523 -0.238369 23 1 0 3.723189 -0.548164 -1.490465 24 1 0 4.690955 -0.464166 -0.013826 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8347092 0.6525880 0.5776560 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 543.2402904815 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.101865350 A.U. after 14 cycles Convg = 0.6587D-08 -V/T = 2.0025 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 -0.001421713 0.001044925 -0.000008034 2 1 -0.000328325 0.000005962 -0.000131932 3 1 0.000809021 0.000057801 0.000167618 4 6 -0.000119652 -0.001418311 0.000960551 5 1 -0.000079025 0.000223375 -0.000208934 6 1 -0.000575723 -0.000556932 0.000055055 7 6 0.002037130 -0.000317183 0.000282939 8 1 -0.000097570 -0.000355175 0.000228120 9 6 -0.000387650 -0.000632119 -0.000040046 10 1 -0.000331905 0.000530209 -0.000205418 11 6 0.001632713 0.000268135 -0.001589707 12 1 -0.000710976 -0.000897528 0.000111847 13 6 -0.001375941 0.009724100 0.001569849 14 1 -0.000412405 0.000108878 0.000914004 15 8 0.000692414 -0.011676777 -0.004672876 16 8 -0.001583929 0.000889485 0.000016894 17 6 0.002203130 0.002370669 -0.000362523 18 1 -0.000068864 0.000040398 0.000306884 19 1 0.000001066 -0.000683771 0.002026847 20 1 -0.000047638 0.000064873 0.000213263 21 6 0.000528138 0.000933210 0.000225933 22 1 -0.000111609 0.000218341 -0.000104537 23 1 -0.000071481 -0.000054611 -0.000100091 24 1 -0.000179206 0.000112048 0.000344293 ------------------------------------------------------------------- Cartesian Forces: Max 0.011676777 RMS 0.002035762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009104195 RMS 0.000985305 Search for a saddle point. Step number 45 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 32 33 34 35 36 37 38 39 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06985 -0.00342 0.00173 0.00221 0.00418 Eigenvalues --- 0.00645 0.01386 0.01827 0.01939 0.02055 Eigenvalues --- 0.02293 0.02402 0.02628 0.02994 0.03619 Eigenvalues --- 0.03920 0.04326 0.04703 0.05048 0.05569 Eigenvalues --- 0.05941 0.06217 0.06599 0.07150 0.07358 Eigenvalues --- 0.07718 0.08774 0.09640 0.10572 0.10867 Eigenvalues --- 0.11112 0.11347 0.12467 0.12932 0.14444 Eigenvalues --- 0.15059 0.15138 0.16167 0.17334 0.19107 Eigenvalues --- 0.19975 0.22160 0.24132 0.31452 0.35254 Eigenvalues --- 0.35965 0.37017 0.38676 0.38985 0.39520 Eigenvalues --- 0.39868 0.40002 0.40126 0.40253 0.40342 Eigenvalues --- 0.40514 0.40556 0.40664 0.40797 0.41176 Eigenvalues --- 0.42346 0.43751 0.48796 0.51602 0.52490 Eigenvalues --- 1.02842 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65783 -0.54002 0.15936 0.14528 -0.13630 D2 R3 D59 D10 D4 1 -0.12473 0.12387 -0.12058 0.11958 0.11346 RFO step: Lambda0=2.870961973D-05 Lambda=-3.71455875D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.855 Iteration 1 RMS(Cart)= 0.07909727 RMS(Int)= 0.01012855 Iteration 2 RMS(Cart)= 0.02452090 RMS(Int)= 0.00064947 Iteration 3 RMS(Cart)= 0.00057034 RMS(Int)= 0.00052559 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00052559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02887 -0.00033 0.00000 -0.00190 -0.00190 2.02697 R2 2.02647 -0.00036 0.00000 -0.00154 -0.00154 2.02493 R3 2.60855 -0.00087 0.00000 -0.00491 -0.00509 2.60346 R4 4.14580 -0.00065 0.00000 -0.01724 -0.01771 4.12809 R5 6.38275 0.00065 0.00000 -0.25201 -0.25264 6.13011 R6 2.03017 -0.00005 0.00000 0.00028 0.00028 2.03045 R7 2.02407 0.00000 0.00000 -0.00060 -0.00060 2.02348 R8 4.03425 -0.00130 0.00000 0.03824 0.03839 4.07264 R9 2.02804 -0.00013 0.00000 -0.00192 -0.00192 2.02612 R10 2.62143 -0.00021 0.00000 0.00029 0.00043 2.62186 R11 2.59352 -0.00044 0.00000 0.00256 0.00300 2.59652 R12 2.02505 -0.00004 0.00000 -0.00084 -0.00084 2.02421 R13 2.59974 0.00012 0.00000 0.00115 0.00085 2.60059 R14 2.02963 -0.00018 0.00000 0.00069 0.00069 2.03032 R15 2.64730 0.00245 0.00000 -0.00016 -0.00016 2.64714 R16 2.01644 0.00060 0.00000 0.00272 0.00272 2.01916 R17 2.58497 0.00910 0.00000 0.05262 0.05238 2.63735 R18 2.72520 -0.00366 0.00000 -0.02215 -0.02096 2.70424 R19 2.73069 0.00055 0.00000 -0.00206 -0.00206 2.72864 R20 2.04470 0.00013 0.00000 0.00245 0.00245 2.04715 R21 2.05253 -0.00141 0.00000 -0.00659 -0.00546 2.04707 R22 2.03672 -0.00010 0.00000 0.00065 0.00065 2.03737 R23 2.04658 -0.00005 0.00000 -0.00016 -0.00016 2.04642 R24 2.05028 -0.00012 0.00000 0.00038 0.00038 2.05066 R25 2.03803 0.00011 0.00000 0.00005 0.00005 2.03808 A1 2.00751 -0.00017 0.00000 -0.00333 -0.00354 2.00397 A2 2.10185 0.00015 0.00000 0.00747 0.00742 2.10926 A3 1.55865 0.00019 0.00000 -0.00529 -0.00430 1.55435 A4 1.68871 -0.00045 0.00000 -0.05474 -0.05620 1.63251 A5 2.09004 -0.00003 0.00000 -0.00740 -0.00700 2.08304 A6 1.62626 0.00008 0.00000 0.01623 0.01554 1.64179 A7 0.74539 0.00019 0.00000 0.00224 0.00523 0.75062 A8 1.89758 -0.00015 0.00000 -0.00322 -0.00384 1.89374 A9 2.44071 0.00033 0.00000 0.05791 0.05867 2.49938 A10 0.92798 0.00007 0.00000 0.03797 0.03779 0.96577 A11 2.08500 0.00017 0.00000 0.00079 0.00047 2.08547 A12 2.11234 -0.00031 0.00000 -0.00440 -0.00421 2.10813 A13 1.91562 0.00098 0.00000 0.00655 0.00516 1.92078 A14 1.99224 0.00012 0.00000 0.00658 0.00678 1.99903 A15 1.60467 -0.00040 0.00000 0.02464 0.02545 1.63012 A16 1.58111 -0.00060 0.00000 -0.03694 -0.03675 1.54436 A17 2.08524 -0.00081 0.00000 -0.00853 -0.00865 2.07659 A18 2.04821 -0.00024 0.00000 -0.01176 -0.01193 2.03627 A19 2.12251 0.00106 0.00000 0.01826 0.01848 2.14099 A20 2.07120 -0.00059 0.00000 -0.00432 -0.00417 2.06703 A21 2.10897 -0.00014 0.00000 -0.00575 -0.00627 2.10270 A22 2.08478 0.00070 0.00000 0.00900 0.00930 2.09408 A23 1.78977 -0.00099 0.00000 -0.00758 -0.00819 1.78159 A24 1.55326 0.00042 0.00000 -0.00919 -0.00918 1.54409 A25 1.77101 0.00042 0.00000 0.00989 0.01025 1.78127 A26 2.12300 -0.00058 0.00000 -0.00700 -0.00682 2.11618 A27 2.07789 0.00051 0.00000 -0.00422 -0.00432 2.07357 A28 1.98781 0.00015 0.00000 0.01498 0.01495 2.00276 A29 1.74396 -0.00056 0.00000 -0.01746 -0.01764 1.72632 A30 1.49480 0.00072 0.00000 0.04972 0.04950 1.54429 A31 1.81478 0.00035 0.00000 0.00427 0.00424 1.81902 A32 2.11013 -0.00028 0.00000 -0.00479 -0.00494 2.10519 A33 2.19167 -0.00064 0.00000 -0.01485 -0.01546 2.17621 A34 1.90494 0.00082 0.00000 0.00833 0.00863 1.91357 A35 2.08763 -0.00020 0.00000 -0.00751 -0.00923 2.07841 A36 2.00936 0.00192 0.00000 0.01023 0.01023 2.01960 A37 1.94162 0.00010 0.00000 0.00496 0.00474 1.94636 A38 1.94099 -0.00009 0.00000 0.00415 0.00504 1.94603 A39 1.84630 -0.00049 0.00000 -0.00114 -0.00139 1.84491 A40 1.90743 -0.00015 0.00000 -0.00658 -0.00690 1.90052 A41 1.91327 0.00002 0.00000 -0.00681 -0.00679 1.90648 A42 1.91334 0.00062 0.00000 0.00556 0.00542 1.91877 A43 1.69494 0.00137 0.00000 0.05369 0.05317 1.74812 A44 1.93614 -0.00002 0.00000 0.00288 0.00288 1.93901 A45 1.93815 -0.00010 0.00000 -0.00061 -0.00062 1.93753 A46 1.85518 0.00056 0.00000 0.00182 0.00182 1.85700 A47 1.90126 0.00003 0.00000 0.00113 0.00113 1.90239 A48 1.92047 -0.00031 0.00000 -0.00340 -0.00340 1.91707 A49 1.91234 -0.00016 0.00000 -0.00194 -0.00194 1.91040 D1 -0.01758 0.00006 0.00000 -0.03145 -0.03171 -0.04929 D2 2.64640 0.00004 0.00000 -0.02256 -0.02256 2.62384 D3 -1.83510 -0.00019 0.00000 -0.06726 -0.06766 -1.90276 D4 -2.70971 0.00024 0.00000 -0.02230 -0.02292 -2.73264 D5 -0.04573 0.00023 0.00000 -0.01341 -0.01378 -0.05951 D6 1.75595 0.00000 0.00000 -0.05811 -0.05888 1.69707 D7 1.73847 0.00026 0.00000 -0.03677 -0.03627 1.70220 D8 -1.88073 0.00024 0.00000 -0.02788 -0.02713 -1.90786 D9 -0.07905 0.00001 0.00000 -0.07258 -0.07223 -0.15128 D10 2.69078 0.00005 0.00000 -0.00435 -0.00489 2.68589 D11 -0.92842 0.00003 0.00000 0.00453 0.00425 -0.92417 D12 0.87326 -0.00020 0.00000 -0.04016 -0.04085 0.83241 D13 3.08851 0.00006 0.00000 0.07487 0.07459 -3.12008 D14 0.98305 0.00024 0.00000 0.07213 0.07224 1.05530 D15 -0.91347 -0.00077 0.00000 0.05175 0.05091 -0.86256 D16 -1.18716 -0.00010 0.00000 0.07144 0.07099 -1.11617 D17 2.99057 0.00008 0.00000 0.06870 0.06864 3.05920 D18 1.09405 -0.00093 0.00000 0.04831 0.04730 1.14135 D19 0.95833 -0.00014 0.00000 0.06956 0.06906 1.02739 D20 -1.14713 0.00004 0.00000 0.06682 0.06671 -1.08042 D21 -3.04365 -0.00097 0.00000 0.04644 0.04537 -2.99827 D22 -1.46715 -0.00066 0.00000 0.00517 0.00434 -1.46281 D23 2.71057 -0.00048 0.00000 0.00243 0.00199 2.71257 D24 0.81406 -0.00149 0.00000 -0.01795 -0.01934 0.79471 D25 0.88918 -0.00020 0.00000 0.05434 0.05325 0.94242 D26 2.98313 -0.00003 0.00000 0.11279 0.11284 3.09596 D27 -1.87930 -0.00024 0.00000 0.02716 0.02708 -1.85222 D28 -0.57743 -0.00079 0.00000 0.01164 0.01186 -0.56557 D29 -0.81957 0.00049 0.00000 0.07611 0.07572 -0.74386 D30 1.31405 -0.00012 0.00000 0.06567 0.06556 1.37961 D31 -2.97611 0.00015 0.00000 0.07973 0.07959 -2.89653 D32 -2.95497 0.00022 0.00000 0.06248 0.06199 -2.89298 D33 -0.82135 -0.00039 0.00000 0.05205 0.05184 -0.76951 D34 1.17168 -0.00012 0.00000 0.06610 0.06586 1.23754 D35 1.33531 0.00013 0.00000 0.05679 0.05664 1.39195 D36 -2.81425 -0.00048 0.00000 0.04635 0.04648 -2.76778 D37 -0.82123 -0.00021 0.00000 0.06041 0.06050 -0.76073 D38 -0.04888 0.00016 0.00000 0.01024 0.01040 -0.03848 D39 2.88752 0.00006 0.00000 0.00531 0.00537 2.89288 D40 -2.93528 0.00019 0.00000 0.02132 0.02180 -2.91347 D41 0.00112 0.00009 0.00000 0.01639 0.01677 0.01789 D42 -1.86282 -0.00028 0.00000 -0.02167 -0.02166 -1.88448 D43 2.73329 0.00001 0.00000 -0.00357 -0.00342 2.72987 D44 0.07272 -0.00020 0.00000 -0.01657 -0.01655 0.05617 D45 1.02875 -0.00040 0.00000 -0.03220 -0.03249 0.99626 D46 -0.65833 -0.00010 0.00000 -0.01409 -0.01425 -0.67258 D47 2.96429 -0.00032 0.00000 -0.02709 -0.02737 2.93692 D48 -1.03015 -0.00005 0.00000 -0.03187 -0.03128 -1.06144 D49 0.55550 0.00041 0.00000 0.01541 0.01552 0.57102 D50 -3.04170 0.00032 0.00000 -0.01447 -0.01404 -3.05574 D51 1.90467 -0.00030 0.00000 -0.03841 -0.03799 1.86667 D52 -2.79286 0.00016 0.00000 0.00888 0.00881 -2.78405 D53 -0.10688 0.00007 0.00000 -0.02100 -0.02075 -0.12763 D54 -2.68058 0.00000 0.00000 0.25417 0.25387 -2.42671 D55 1.65677 0.00070 0.00000 0.25860 0.25887 1.91565 D56 -1.03939 0.00070 0.00000 0.25193 0.25195 -0.78744 D57 -1.67926 0.00098 0.00000 0.11185 0.11183 -1.56744 D58 0.29907 0.00015 0.00000 0.08329 0.08303 0.38211 D59 3.02953 -0.00013 0.00000 0.05420 0.05396 3.08349 D60 -1.18392 -0.00072 0.00000 -0.05674 -0.05698 -1.24090 D61 0.94670 -0.00090 0.00000 -0.05878 -0.05894 0.88776 D62 3.02285 -0.00050 0.00000 -0.05055 -0.05053 2.97233 D63 -1.04762 -0.00022 0.00000 -0.05390 -0.05390 -1.10152 D64 1.06938 -0.00026 0.00000 -0.05092 -0.05092 1.01846 D65 -3.13506 -0.00017 0.00000 -0.05250 -0.05250 3.09563 D66 -0.00292 -0.00081 0.00000 0.01045 0.01043 0.00750 D67 2.14741 -0.00085 0.00000 0.01496 0.01501 2.16243 D68 -2.03846 -0.00054 0.00000 0.00597 0.00576 -2.03271 Item Value Threshold Converged? Maximum Force 0.009104 0.000450 NO RMS Force 0.000985 0.000300 NO Maximum Displacement 0.421574 0.001800 NO RMS Displacement 0.100076 0.001200 NO Predicted change in Energy=-1.691647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460062 2.111002 -1.446565 2 1 0 2.370309 1.732463 -1.023854 3 1 0 1.184720 1.674662 -2.385718 4 6 0 1.003497 3.371130 -1.127730 5 1 0 1.542952 3.963737 -0.411992 6 1 0 0.424455 3.937705 -1.827922 7 6 0 -1.454292 2.219778 -0.490992 8 1 0 -2.337963 2.506087 -1.026449 9 6 0 -0.925621 0.953290 -0.694642 10 1 0 -1.439965 0.286299 -1.356437 11 6 0 -0.748694 3.228751 0.118956 12 1 0 -0.102849 3.030985 0.954487 13 6 0 0.346007 0.650327 -0.264490 14 1 0 0.744339 1.102802 0.617711 15 8 0 0.999975 -0.558311 -0.507994 16 8 0 -1.253695 4.534213 0.064192 17 6 0 0.573544 -1.371071 -1.605903 18 1 0 -0.390818 -1.825318 -1.412985 19 1 0 0.514444 -0.799006 -2.523894 20 1 0 1.317799 -2.145114 -1.702359 21 6 0 -1.752786 5.065691 1.310539 22 1 0 -2.599684 4.492799 1.667298 23 1 0 -0.979358 5.064137 2.071709 24 1 0 -2.056339 6.080757 1.108869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072626 0.000000 3 H 1.071547 1.806554 0.000000 4 C 1.377690 2.136398 2.119759 0.000000 5 H 2.123639 2.457129 3.043647 1.074466 0.000000 6 H 2.134188 3.048929 2.451633 1.070778 1.804597 7 C 3.068943 3.892170 3.294164 2.787790 3.468588 8 H 3.841561 4.771408 3.866287 3.453102 4.190919 9 C 2.756297 3.402741 2.798867 3.123302 3.903401 10 H 3.427510 4.089033 3.142601 3.941953 4.828387 11 C 2.928962 3.643223 3.525148 2.155149 2.464498 12 H 3.009006 3.422938 3.828109 2.382295 2.333657 13 C 2.184489 2.417737 2.500462 2.929206 3.526064 14 H 2.406234 2.394783 3.088939 2.873854 3.143728 15 O 2.866676 2.718745 2.923379 3.978014 4.555542 16 O 3.939393 4.708190 4.486085 2.805059 2.893688 17 C 3.596684 3.633053 3.202833 4.785601 5.552059 18 H 4.349886 4.520294 3.959595 5.387816 6.185032 19 H 3.243914 3.478892 2.566592 4.424757 5.310526 20 H 4.266169 4.074770 3.882703 5.554992 6.247704 21 C 5.162771 5.793075 5.812945 4.051393 3.878570 22 H 5.643637 6.289879 6.220172 4.696087 4.665274 23 H 5.200965 5.648259 6.003368 4.127275 3.706980 24 H 5.886788 6.561355 6.490783 4.659082 4.444062 6 7 8 9 10 6 H 0.000000 7 C 2.875473 0.000000 8 H 3.212918 1.072177 0.000000 9 C 3.466088 1.387429 2.125085 0.000000 10 H 4.126879 2.118381 2.417178 1.071167 0.000000 11 C 2.381014 1.374021 2.088055 2.423008 3.363430 12 H 2.973549 2.138660 3.032386 2.777301 3.829040 13 C 3.641062 2.399075 3.350840 1.376175 2.124750 14 H 3.757675 2.703856 3.764713 2.129176 3.055343 15 O 4.720974 3.706952 4.560830 2.455137 2.717817 16 O 2.598481 2.388531 2.545276 3.675116 4.483041 17 C 5.315508 4.271925 4.883134 2.912137 2.619795 18 H 5.835177 4.282972 4.764647 2.919365 2.358566 19 H 4.788414 4.137834 4.615432 2.913845 2.522015 20 H 6.149352 5.310761 5.954421 3.955823 3.692790 21 C 3.982796 3.381395 3.515042 4.649387 5.482080 22 H 4.655116 3.337179 3.357349 4.572677 5.308725 23 H 4.294958 3.857898 4.241228 4.955265 5.898481 24 H 4.401335 4.222461 4.173387 5.551765 6.327195 11 12 13 14 15 11 C 0.000000 12 H 1.074402 0.000000 13 C 2.827309 2.711994 0.000000 14 H 2.645291 2.132847 1.068495 0.000000 15 O 4.218145 4.029656 1.395627 2.022834 0.000000 16 O 1.400806 2.092073 4.213271 4.009128 5.598235 17 C 5.087417 5.137237 2.436639 3.330717 1.431023 18 H 5.293254 5.410317 2.826795 3.739812 2.087731 19 H 4.980261 5.210472 2.689580 3.679593 2.087469 20 H 6.038709 5.989080 3.290340 4.032436 2.011333 21 C 2.408821 2.643689 5.136253 4.734991 6.520289 22 H 2.724214 2.979795 5.212820 4.876084 6.572911 23 H 2.689813 2.479951 5.166831 4.558225 6.494964 24 H 3.289955 3.625060 6.094830 5.732807 7.485488 16 17 18 19 20 16 O 0.000000 17 C 6.403155 0.000000 18 H 6.585609 1.083306 0.000000 19 H 6.186092 1.083263 1.762651 0.000000 20 H 7.372021 1.078129 1.762209 1.769833 0.000000 21 C 1.443932 7.439714 7.533827 7.364637 8.396533 22 H 2.093645 7.427529 7.367892 7.434183 8.412084 23 H 2.094327 7.572862 7.743001 7.597859 8.455402 24 H 2.031597 8.355597 8.464026 8.193719 9.324847 21 22 23 24 21 C 0.000000 22 H 1.082921 0.000000 23 H 1.085161 1.765058 0.000000 24 H 1.078505 1.768807 1.766484 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791252 1.718525 0.190861 2 1 0 -1.316341 2.168037 -0.629350 3 1 0 -1.366507 1.611194 1.088511 4 6 0 0.582249 1.787374 0.273228 5 1 0 1.136582 2.258347 -0.517579 6 1 0 1.074880 1.789483 1.223952 7 6 0 0.609442 -0.980215 0.607119 8 1 0 1.009346 -1.410533 1.504039 9 6 0 -0.759984 -1.030387 0.390061 10 1 0 -1.372745 -1.531314 1.111859 11 6 0 1.443322 -0.151842 -0.104481 12 1 0 1.295575 0.019030 -1.154868 13 6 0 -1.341653 -0.249105 -0.582111 14 1 0 -0.812148 -0.013178 -1.479687 15 8 0 -2.715451 -0.156083 -0.809706 16 8 0 2.760929 0.021736 0.338282 17 6 0 -3.620063 -0.502099 0.243753 18 1 0 -3.628818 -1.570062 0.425221 19 1 0 -3.369548 0.008306 1.165809 20 1 0 -4.595250 -0.191445 -0.095167 21 6 0 3.783267 -0.576692 -0.487340 22 1 0 3.677879 -1.654017 -0.518692 23 1 0 3.742674 -0.188149 -1.499742 24 1 0 4.728621 -0.314264 -0.039445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9053751 0.6411168 0.5753683 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.2006645371 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.101673890 A.U. after 14 cycles Convg = 0.3712D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208269 -0.000862427 0.001325989 2 1 0.000205101 -0.000031522 0.000943495 3 1 0.000681258 -0.000410820 -0.000283807 4 6 -0.001643332 0.000429595 -0.000041374 5 1 -0.000489877 0.000215792 0.000135507 6 1 0.000081214 0.000315760 0.000103551 7 6 -0.000341670 0.002431350 -0.001645116 8 1 -0.000908081 0.000128605 -0.000078293 9 6 0.001147617 0.001659530 0.002897167 10 1 -0.000070180 -0.000315737 0.000304688 11 6 0.001131775 -0.003236079 -0.000965180 12 1 0.000026762 0.000935964 -0.000174430 13 6 0.002574542 -0.007142059 -0.004065481 14 1 0.001943082 -0.001142626 -0.001070645 15 8 -0.003748905 0.011234183 0.004847294 16 8 0.000156246 -0.001467429 0.000745287 17 6 -0.001261462 -0.002951404 -0.002033649 18 1 0.000164372 0.000222486 0.000342246 19 1 0.000548369 -0.000155139 -0.000175807 20 1 -0.000063481 -0.000088687 -0.000893324 21 6 0.000223452 0.000451532 0.000059817 22 1 -0.000084923 -0.000131695 -0.000143207 23 1 -0.000149489 -0.000059662 -0.000102581 24 1 0.000085880 -0.000029511 -0.000032145 ------------------------------------------------------------------- Cartesian Forces: Max 0.011234183 RMS 0.002062783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009079208 RMS 0.001000828 Search for a saddle point. Step number 46 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 41 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06980 -0.00128 0.00149 0.00221 0.00430 Eigenvalues --- 0.00616 0.01434 0.01814 0.01943 0.02059 Eigenvalues --- 0.02300 0.02413 0.02645 0.02996 0.03618 Eigenvalues --- 0.03927 0.04331 0.04709 0.05048 0.05636 Eigenvalues --- 0.05926 0.06223 0.06605 0.07132 0.07377 Eigenvalues --- 0.07730 0.08760 0.09638 0.10572 0.10867 Eigenvalues --- 0.11121 0.11341 0.12481 0.12890 0.14455 Eigenvalues --- 0.15062 0.15142 0.16167 0.17352 0.19322 Eigenvalues --- 0.20003 0.22161 0.24114 0.31445 0.35534 Eigenvalues --- 0.35944 0.37093 0.38689 0.38985 0.39521 Eigenvalues --- 0.39869 0.40002 0.40127 0.40253 0.40344 Eigenvalues --- 0.40513 0.40557 0.40664 0.40796 0.41190 Eigenvalues --- 0.42343 0.43750 0.48808 0.51596 0.52467 Eigenvalues --- 1.02758 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65772 -0.53837 0.15842 0.14492 -0.13692 D2 R3 D10 D59 D4 1 -0.12633 0.12464 0.12351 -0.11902 0.11131 RFO step: Lambda0=1.734773856D-05 Lambda=-1.31901353D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.03810017 RMS(Int)= 0.00666045 Iteration 2 RMS(Cart)= 0.00823285 RMS(Int)= 0.00034596 Iteration 3 RMS(Cart)= 0.00002035 RMS(Int)= 0.00034551 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00034551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02697 0.00056 0.00000 0.00145 0.00145 2.02842 R2 2.02493 0.00024 0.00000 0.00052 0.00052 2.02545 R3 2.60346 0.00068 0.00000 -0.00278 -0.00292 2.60054 R4 4.12809 -0.00165 0.00000 0.00215 0.00166 4.12975 R5 6.13011 -0.00012 0.00000 -0.28213 -0.28245 5.84766 R6 2.03045 -0.00004 0.00000 -0.00041 -0.00041 2.03003 R7 2.02348 0.00006 0.00000 -0.00008 -0.00008 2.02340 R8 4.07264 -0.00115 0.00000 0.01049 0.01051 4.08315 R9 2.02612 0.00082 0.00000 0.00300 0.00300 2.02912 R10 2.62186 -0.00038 0.00000 0.00117 0.00130 2.62316 R11 2.59652 -0.00190 0.00000 -0.01054 -0.01036 2.58617 R12 2.02421 0.00004 0.00000 0.00093 0.00093 2.02514 R13 2.60059 -0.00063 0.00000 -0.00149 -0.00153 2.59906 R14 2.03032 -0.00029 0.00000 -0.00114 -0.00114 2.02918 R15 2.64714 -0.00126 0.00000 0.00153 0.00153 2.64867 R16 2.01916 -0.00064 0.00000 -0.00146 -0.00146 2.01771 R17 2.63735 -0.00908 0.00000 -0.02605 -0.02580 2.61156 R18 2.70424 0.00403 0.00000 0.01087 0.01151 2.71575 R19 2.72864 -0.00013 0.00000 0.00094 0.00094 2.72958 R20 2.04715 -0.00018 0.00000 -0.00137 -0.00137 2.04578 R21 2.04707 -0.00010 0.00000 -0.00127 -0.00074 2.04633 R22 2.03737 0.00010 0.00000 -0.00023 -0.00023 2.03714 R23 2.04642 0.00009 0.00000 0.00136 0.00136 2.04779 R24 2.05066 -0.00018 0.00000 -0.00050 -0.00050 2.05015 R25 2.03808 -0.00005 0.00000 0.00003 0.00003 2.03811 A1 2.00397 -0.00003 0.00000 0.00129 0.00137 2.00534 A2 2.10926 0.00030 0.00000 -0.00389 -0.00386 2.10540 A3 1.55435 -0.00038 0.00000 -0.00458 -0.00475 1.54960 A4 1.63251 0.00025 0.00000 0.02085 0.02062 1.65313 A5 2.08304 -0.00018 0.00000 0.00089 0.00070 2.08374 A6 1.64179 0.00026 0.00000 0.00466 0.00419 1.64599 A7 0.75062 0.00004 0.00000 -0.02941 -0.02920 0.72141 A8 1.89374 -0.00009 0.00000 0.00378 0.00452 1.89826 A9 2.49938 -0.00065 0.00000 -0.00723 -0.00760 2.49177 A10 0.96577 -0.00007 0.00000 0.02678 0.02636 0.99213 A11 2.08547 0.00011 0.00000 0.00033 0.00021 2.08568 A12 2.10813 0.00030 0.00000 0.01011 0.01018 2.11831 A13 1.92078 -0.00054 0.00000 -0.00206 -0.00262 1.91816 A14 1.99903 -0.00028 0.00000 -0.00351 -0.00357 1.99545 A15 1.63012 0.00002 0.00000 -0.01769 -0.01735 1.61278 A16 1.54436 0.00022 0.00000 0.00344 0.00355 1.54791 A17 2.07659 0.00077 0.00000 0.00626 0.00616 2.08275 A18 2.03627 0.00086 0.00000 0.00471 0.00457 2.04084 A19 2.14099 -0.00154 0.00000 -0.00790 -0.00774 2.13325 A20 2.06703 -0.00034 0.00000 -0.00319 -0.00322 2.06381 A21 2.10270 0.00111 0.00000 0.01151 0.01144 2.11414 A22 2.09408 -0.00076 0.00000 -0.01059 -0.01054 2.08354 A23 1.78159 0.00119 0.00000 0.00323 0.00301 1.78460 A24 1.54409 -0.00049 0.00000 -0.00757 -0.00749 1.53660 A25 1.78127 -0.00033 0.00000 -0.00082 -0.00074 1.78053 A26 2.11618 0.00074 0.00000 0.01506 0.01514 2.13132 A27 2.07357 -0.00067 0.00000 -0.00576 -0.00578 2.06778 A28 2.00276 -0.00022 0.00000 -0.00675 -0.00679 1.99597 A29 1.72632 0.00044 0.00000 0.00988 0.00934 1.73566 A30 1.54429 -0.00096 0.00000 -0.02081 -0.02070 1.52359 A31 1.81902 0.00025 0.00000 -0.00515 -0.00448 1.81454 A32 2.10519 0.00044 0.00000 0.00907 0.00903 2.11423 A33 2.17621 0.00043 0.00000 0.00262 0.00224 2.17845 A34 1.91357 -0.00083 0.00000 -0.00572 -0.00549 1.90809 A35 2.07841 0.00130 0.00000 -0.00275 -0.00411 2.07430 A36 2.01960 0.00070 0.00000 -0.00801 -0.00801 2.01159 A37 1.94636 -0.00057 0.00000 -0.00419 -0.00468 1.94168 A38 1.94603 -0.00069 0.00000 -0.01621 -0.01610 1.92992 A39 1.84491 0.00132 0.00000 0.00737 0.00780 1.85271 A40 1.90052 0.00066 0.00000 0.00991 0.01031 1.91083 A41 1.90648 0.00007 0.00000 0.00470 0.00467 1.91115 A42 1.91877 -0.00081 0.00000 -0.00148 -0.00199 1.91678 A43 1.74812 -0.00100 0.00000 0.06104 0.06010 1.80821 A44 1.93901 -0.00029 0.00000 -0.00430 -0.00430 1.93471 A45 1.93753 0.00008 0.00000 0.00058 0.00057 1.93811 A46 1.85700 -0.00004 0.00000 0.00204 0.00204 1.85903 A47 1.90239 0.00008 0.00000 -0.00022 -0.00022 1.90217 A48 1.91707 0.00011 0.00000 0.00124 0.00124 1.91831 A49 1.91040 0.00005 0.00000 0.00078 0.00078 1.91118 D1 -0.04929 0.00002 0.00000 -0.00577 -0.00587 -0.05515 D2 2.62384 0.00025 0.00000 0.01014 0.01015 2.63399 D3 -1.90276 0.00031 0.00000 0.01797 0.01780 -1.88496 D4 -2.73264 -0.00020 0.00000 -0.00183 -0.00181 -2.73444 D5 -0.05951 0.00003 0.00000 0.01407 0.01422 -0.04530 D6 1.69707 0.00009 0.00000 0.02190 0.02186 1.71894 D7 1.70220 -0.00038 0.00000 -0.01071 -0.01053 1.69167 D8 -1.90786 -0.00015 0.00000 0.00520 0.00549 -1.90237 D9 -0.15128 -0.00008 0.00000 0.01303 0.01314 -0.13814 D10 2.68589 -0.00031 0.00000 0.04463 0.04415 2.73003 D11 -0.92417 -0.00007 0.00000 0.06053 0.06017 -0.86400 D12 0.83241 -0.00001 0.00000 0.06836 0.06781 0.90023 D13 -3.12008 -0.00059 0.00000 -0.02954 -0.02954 3.13356 D14 1.05530 -0.00091 0.00000 -0.03589 -0.03576 1.01953 D15 -0.86256 0.00019 0.00000 -0.02424 -0.02463 -0.88719 D16 -1.11617 -0.00064 0.00000 -0.02851 -0.02846 -1.14463 D17 3.05920 -0.00096 0.00000 -0.03485 -0.03468 3.02453 D18 1.14135 0.00014 0.00000 -0.02320 -0.02355 1.11780 D19 1.02739 -0.00075 0.00000 -0.02433 -0.02442 1.00297 D20 -1.08042 -0.00107 0.00000 -0.03067 -0.03065 -1.11106 D21 -2.99827 0.00003 0.00000 -0.01902 -0.01951 -3.01779 D22 -1.46281 -0.00001 0.00000 -0.00301 -0.00368 -1.46649 D23 2.71257 -0.00033 0.00000 -0.00935 -0.00990 2.70267 D24 0.79471 0.00076 0.00000 0.00230 0.00123 0.79595 D25 0.94242 0.00016 0.00000 -0.03979 -0.03975 0.90267 D26 3.09596 -0.00023 0.00000 -0.04505 -0.04517 3.05079 D27 -1.85222 0.00037 0.00000 -0.08082 -0.08070 -1.93293 D28 -0.56557 0.00080 0.00000 -0.02250 -0.02316 -0.58873 D29 -0.74386 -0.00065 0.00000 -0.01371 -0.01379 -0.75765 D30 1.37961 0.00011 0.00000 0.00032 0.00031 1.37991 D31 -2.89653 -0.00025 0.00000 -0.00834 -0.00835 -2.90488 D32 -2.89298 -0.00061 0.00000 -0.00504 -0.00517 -2.89815 D33 -0.76951 0.00015 0.00000 0.00898 0.00893 -0.76059 D34 1.23754 -0.00021 0.00000 0.00032 0.00027 1.23781 D35 1.39195 -0.00034 0.00000 -0.00174 -0.00182 1.39012 D36 -2.76778 0.00042 0.00000 0.01228 0.01228 -2.75550 D37 -0.76073 0.00006 0.00000 0.00362 0.00362 -0.75711 D38 -0.03848 -0.00003 0.00000 0.00577 0.00587 -0.03261 D39 2.89288 -0.00007 0.00000 -0.00769 -0.00759 2.88529 D40 -2.91347 -0.00060 0.00000 -0.00872 -0.00854 -2.92201 D41 0.01789 -0.00065 0.00000 -0.02218 -0.02200 -0.00412 D42 -1.88448 -0.00013 0.00000 -0.00305 -0.00297 -1.88745 D43 2.72987 -0.00050 0.00000 -0.00013 -0.00004 2.72982 D44 0.05617 -0.00004 0.00000 -0.00442 -0.00441 0.05176 D45 0.99626 0.00043 0.00000 0.01141 0.01140 1.00767 D46 -0.67258 0.00006 0.00000 0.01432 0.01433 -0.65825 D47 2.93692 0.00052 0.00000 0.01003 0.00996 2.94688 D48 -1.06144 0.00061 0.00000 0.02212 0.02235 -1.03908 D49 0.57102 -0.00017 0.00000 0.00532 0.00532 0.57635 D50 -3.05574 -0.00028 0.00000 0.01939 0.01934 -3.03640 D51 1.86667 0.00062 0.00000 0.00940 0.00966 1.87633 D52 -2.78405 -0.00016 0.00000 -0.00741 -0.00737 -2.79142 D53 -0.12763 -0.00027 0.00000 0.00667 0.00665 -0.12098 D54 -2.42671 0.00050 0.00000 -0.02195 -0.02207 -2.44878 D55 1.91565 -0.00044 0.00000 -0.02281 -0.02271 1.89293 D56 -0.78744 -0.00027 0.00000 -0.03253 -0.03250 -0.81994 D57 -1.56744 -0.00073 0.00000 0.09582 0.09649 -1.47095 D58 0.38211 0.00029 0.00000 0.10609 0.10640 0.48850 D59 3.08349 0.00046 0.00000 0.12215 0.12226 -3.07743 D60 -1.24090 0.00046 0.00000 -0.08786 -0.08712 -1.32802 D61 0.88776 0.00043 0.00000 -0.08959 -0.08847 0.79929 D62 2.97233 -0.00012 0.00000 -0.09570 -0.09492 2.87741 D63 -1.10152 -0.00012 0.00000 0.01331 0.01331 -1.08821 D64 1.01846 -0.00015 0.00000 0.01048 0.01048 1.02894 D65 3.09563 -0.00007 0.00000 0.01296 0.01296 3.10859 D66 0.00750 0.00088 0.00000 0.05771 0.05880 0.06630 D67 2.16243 0.00016 0.00000 0.04845 0.04923 2.21165 D68 -2.03271 0.00017 0.00000 0.05937 0.06011 -1.97260 Item Value Threshold Converged? Maximum Force 0.009079 0.000450 NO RMS Force 0.001001 0.000300 NO Maximum Displacement 0.218169 0.001800 NO RMS Displacement 0.043029 0.001200 NO Predicted change in Energy=-5.592316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452477 2.069500 -1.433575 2 1 0 2.356794 1.695012 -0.992958 3 1 0 1.185571 1.618348 -2.368470 4 6 0 1.003973 3.337707 -1.143281 5 1 0 1.538380 3.937456 -0.430036 6 1 0 0.427623 3.900220 -1.848882 7 6 0 -1.464729 2.223479 -0.464757 8 1 0 -2.353959 2.508534 -0.994832 9 6 0 -0.948369 0.946941 -0.639955 10 1 0 -1.475978 0.270075 -1.281778 11 6 0 -0.744034 3.228038 0.122068 12 1 0 -0.086623 3.049245 0.952059 13 6 0 0.326795 0.633393 -0.230966 14 1 0 0.758912 1.092811 0.630571 15 8 0 0.958905 -0.571636 -0.472216 16 8 0 -1.239892 4.536963 0.048818 17 6 0 0.589577 -1.327300 -1.637490 18 1 0 -0.360179 -1.827267 -1.496153 19 1 0 0.533062 -0.683556 -2.506404 20 1 0 1.365879 -2.062175 -1.776831 21 6 0 -1.749356 5.073306 1.289449 22 1 0 -2.594565 4.493930 1.641907 23 1 0 -0.981428 5.079375 2.055768 24 1 0 -2.058800 6.085394 1.081778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073394 0.000000 3 H 1.071824 1.808224 0.000000 4 C 1.376144 2.133347 2.119023 0.000000 5 H 2.122198 2.452598 3.043067 1.074247 0.000000 6 H 2.138771 3.052417 2.459958 1.070735 1.802302 7 C 3.077728 3.893881 3.318795 2.792201 3.457974 8 H 3.856709 4.780483 3.899691 3.461976 4.184628 9 C 2.766592 3.407099 2.827057 3.127417 3.895018 10 H 3.440468 4.099269 3.175309 3.947113 4.823017 11 C 2.930340 3.634362 3.537973 2.160709 2.453060 12 H 3.003328 3.404016 3.832996 2.379718 2.310787 13 C 2.185367 2.414242 2.505305 2.933292 3.524825 14 H 2.386556 2.356209 3.074487 2.871613 3.134400 15 O 2.853669 2.713478 2.905716 3.966777 4.546370 16 O 3.941409 4.700865 4.499385 2.809670 2.882274 17 C 3.510616 3.559894 3.092957 4.709379 5.484142 18 H 4.298189 4.476784 3.875892 5.353726 6.162236 19 H 3.094447 3.357693 2.396572 4.272050 5.164853 20 H 4.146814 3.963941 3.732131 5.448953 6.151356 21 C 5.166182 5.786425 5.825023 4.063410 3.880205 22 H 5.631607 6.268366 6.216231 4.695061 4.656591 23 H 5.211406 5.647333 6.020670 4.148390 3.719225 24 H 5.897751 6.563342 6.510350 4.677740 4.454091 6 7 8 9 10 6 H 0.000000 7 C 2.882405 0.000000 8 H 3.225429 1.073763 0.000000 9 C 3.475156 1.388118 2.130773 0.000000 10 H 4.138025 2.117413 2.421546 1.071660 0.000000 11 C 2.389404 1.368540 2.087345 2.413676 3.355006 12 H 2.972184 2.142063 3.037033 2.774311 3.826764 13 C 3.646913 2.406780 3.359477 1.375365 2.118064 14 H 3.760184 2.724469 3.786314 2.133149 3.054293 15 O 4.709030 3.699557 4.553640 2.443748 2.700467 16 O 2.605247 2.380444 2.538676 3.667104 4.475773 17 C 5.234298 4.266557 4.877605 2.921049 2.635272 18 H 5.792163 4.323465 4.798505 2.962309 2.385332 19 H 4.631895 4.075579 4.561707 2.887349 2.538772 20 H 6.036197 5.301010 5.944754 3.962702 3.709531 21 C 3.995559 3.358535 3.487340 4.625047 5.454994 22 H 4.655289 3.296894 3.309393 4.527470 5.257387 23 H 4.315336 3.839631 4.218913 4.934068 5.874789 24 H 4.421092 4.202271 4.146487 5.531828 6.304285 11 12 13 14 15 11 C 0.000000 12 H 1.073798 0.000000 13 C 2.829044 2.721545 0.000000 14 H 2.660191 2.155440 1.067724 0.000000 15 O 4.206031 4.028954 1.381976 2.006619 0.000000 16 O 1.401615 2.087864 4.215524 4.024405 5.586050 17 C 5.062179 5.130025 2.427278 3.321100 1.437113 18 H 5.321850 5.463419 2.850873 3.781821 2.089267 19 H 4.882663 5.126283 2.637141 3.612076 2.081295 20 H 6.003657 5.973544 3.276504 4.014714 2.022215 21 C 2.403843 2.641085 5.131753 4.750776 6.504114 22 H 2.708664 2.975362 5.190929 4.882236 6.538855 23 H 2.687564 2.477958 5.167916 4.577408 6.487643 24 H 3.288486 3.622776 6.094151 5.750564 7.472449 16 17 18 19 20 16 O 0.000000 17 C 6.370256 0.000000 18 H 6.607893 1.082580 0.000000 19 H 6.076704 1.082872 1.768208 0.000000 20 H 7.326094 1.078008 1.764436 1.768178 0.000000 21 C 1.444431 7.416557 7.570158 7.263565 8.367906 22 H 2.091631 7.401346 7.402529 7.334636 8.387813 23 H 2.094961 7.560006 7.791264 7.504562 8.438033 24 H 2.033533 8.328046 8.493600 8.087736 9.288862 21 22 23 24 21 C 0.000000 22 H 1.083642 0.000000 23 H 1.084894 1.765286 0.000000 24 H 1.078520 1.770182 1.766766 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822990 1.697776 0.167204 2 1 0 -1.338891 2.130336 -0.668806 3 1 0 -1.411393 1.596679 1.057354 4 6 0 0.546327 1.788749 0.269510 5 1 0 1.106163 2.253191 -0.520986 6 1 0 1.034422 1.801935 1.222434 7 6 0 0.626256 -0.982685 0.599898 8 1 0 1.030601 -1.411757 1.497321 9 6 0 -0.739526 -1.060516 0.364416 10 1 0 -1.348631 -1.577940 1.078362 11 6 0 1.441897 -0.141252 -0.106943 12 1 0 1.303275 0.040182 -1.156184 13 6 0 -1.340671 -0.282854 -0.597611 14 1 0 -0.824847 -0.016099 -1.493603 15 8 0 -2.703425 -0.210488 -0.815609 16 8 0 2.754392 0.052946 0.344906 17 6 0 -3.595493 -0.452533 0.284810 18 1 0 -3.664049 -1.509382 0.509198 19 1 0 -3.266446 0.083260 1.166437 20 1 0 -4.560970 -0.087245 -0.025868 21 6 0 3.782136 -0.556123 -0.466981 22 1 0 3.670156 -1.633787 -0.486497 23 1 0 3.749637 -0.179415 -1.483853 24 1 0 4.725607 -0.292991 -0.015506 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9170422 0.6449749 0.5788352 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 543.1025397514 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.101721513 A.U. after 13 cycles Convg = 0.5418D-08 -V/T = 2.0025 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 0.000926361 0.001587640 -0.000287772 2 1 -0.000308400 -0.000042962 0.000503682 3 1 0.000457435 -0.000336426 0.000132868 4 6 -0.000455637 0.000465108 0.000448053 5 1 0.000029836 0.000340790 -0.000123096 6 1 -0.000214127 -0.000492586 -0.000233463 7 6 -0.000049310 -0.000646209 -0.000473917 8 1 0.000442458 -0.000427048 0.000397465 9 6 0.000949172 -0.000262452 -0.000615103 10 1 -0.000312951 -0.000407244 0.000391705 11 6 -0.000064118 0.001635258 -0.000054359 12 1 -0.000074428 -0.000637759 -0.000363401 13 6 -0.001359612 0.000327167 -0.000091796 14 1 0.000281001 -0.000226129 0.000174222 15 8 0.000086775 0.000472678 -0.000091392 16 8 0.000577398 -0.000287303 0.001366680 17 6 -0.000116994 -0.000187824 0.000051353 18 1 0.000080358 0.000270677 -0.000305415 19 1 -0.000554651 -0.001424017 -0.000686934 20 1 -0.000065175 -0.000192251 0.000194685 21 6 -0.000544244 0.000062498 -0.000257499 22 1 0.000172550 0.000465805 0.000007902 23 1 0.000014498 -0.000018302 -0.000012120 24 1 0.000101805 -0.000039109 -0.000072349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635258 RMS 0.000524581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002221377 RMS 0.000325003 Search for a saddle point. Step number 47 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06983 0.00072 0.00207 0.00231 0.00426 Eigenvalues --- 0.00618 0.01448 0.01827 0.01954 0.02068 Eigenvalues --- 0.02299 0.02416 0.02683 0.03000 0.03617 Eigenvalues --- 0.03925 0.04338 0.04705 0.05055 0.05647 Eigenvalues --- 0.05932 0.06241 0.06649 0.07153 0.07376 Eigenvalues --- 0.07741 0.08759 0.09640 0.10573 0.10867 Eigenvalues --- 0.11135 0.11387 0.12484 0.12894 0.14461 Eigenvalues --- 0.15071 0.15170 0.16172 0.17441 0.19420 Eigenvalues --- 0.20014 0.22161 0.24113 0.31447 0.35726 Eigenvalues --- 0.35934 0.37115 0.38692 0.38985 0.39523 Eigenvalues --- 0.39869 0.40003 0.40126 0.40253 0.40348 Eigenvalues --- 0.40513 0.40562 0.40667 0.40795 0.41206 Eigenvalues --- 0.42344 0.43773 0.48827 0.51627 0.52471 Eigenvalues --- 1.02846 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65763 -0.53734 0.15885 0.14505 -0.13723 D2 R3 D10 D59 D4 1 -0.12633 0.12509 0.12393 -0.12282 0.11135 RFO step: Lambda0=3.148738215D-12 Lambda=-8.19719650D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.03796155 RMS(Int)= 0.00636740 Iteration 2 RMS(Cart)= 0.00736456 RMS(Int)= 0.00033584 Iteration 3 RMS(Cart)= 0.00002281 RMS(Int)= 0.00033510 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02842 -0.00004 0.00000 -0.00004 -0.00004 2.02838 R2 2.02545 -0.00009 0.00000 -0.00025 -0.00025 2.02521 R3 2.60054 0.00046 0.00000 0.00141 0.00141 2.60194 R4 4.12975 0.00028 0.00000 0.01855 0.01878 4.14853 R5 5.84766 0.00143 0.00000 0.28142 0.28103 6.12869 R6 2.03003 0.00012 0.00000 -0.00010 -0.00010 2.02993 R7 2.02340 0.00001 0.00000 0.00036 0.00036 2.02376 R8 4.08315 -0.00013 0.00000 -0.02285 -0.02295 4.06020 R9 2.02912 -0.00068 0.00000 -0.00049 -0.00049 2.02862 R10 2.62316 0.00004 0.00000 -0.00048 -0.00048 2.62268 R11 2.58617 0.00099 0.00000 0.00245 0.00252 2.58869 R12 2.02514 0.00018 0.00000 0.00003 0.00003 2.02517 R13 2.59906 -0.00102 0.00000 -0.00140 -0.00147 2.59759 R14 2.02918 -0.00022 0.00000 -0.00009 -0.00009 2.02910 R15 2.64867 0.00000 0.00000 -0.00174 -0.00174 2.64693 R16 2.01771 0.00016 0.00000 -0.00001 -0.00001 2.01770 R17 2.61156 -0.00016 0.00000 -0.00018 -0.00045 2.61111 R18 2.71575 0.00038 0.00000 -0.00309 -0.00249 2.71326 R19 2.72958 -0.00002 0.00000 -0.00072 -0.00072 2.72886 R20 2.04578 -0.00024 0.00000 0.00017 0.00017 2.04595 R21 2.04633 0.00002 0.00000 -0.00040 0.00008 2.04641 R22 2.03714 0.00006 0.00000 -0.00008 -0.00008 2.03706 R23 2.04779 -0.00038 0.00000 -0.00007 -0.00007 2.04772 R24 2.05015 0.00000 0.00000 0.00002 0.00002 2.05018 R25 2.03811 -0.00005 0.00000 -0.00010 -0.00010 2.03801 A1 2.00534 -0.00007 0.00000 -0.00080 -0.00100 2.00433 A2 2.10540 -0.00008 0.00000 -0.00084 -0.00108 2.10433 A3 1.54960 -0.00004 0.00000 0.00379 0.00454 1.55414 A4 1.65313 0.00005 0.00000 0.03912 0.03810 1.69123 A5 2.08374 0.00025 0.00000 0.00527 0.00582 2.08956 A6 1.64599 -0.00015 0.00000 -0.01395 -0.01428 1.63171 A7 0.72141 -0.00016 0.00000 0.00043 0.00264 0.72405 A8 1.89826 -0.00006 0.00000 0.00129 0.00056 1.89882 A9 2.49177 -0.00002 0.00000 -0.04744 -0.04695 2.44482 A10 0.99213 -0.00005 0.00000 -0.03715 -0.03745 0.95468 A11 2.08568 0.00008 0.00000 0.00328 0.00322 2.08890 A12 2.11831 -0.00018 0.00000 -0.00616 -0.00614 2.11217 A13 1.91816 0.00000 0.00000 0.00279 0.00263 1.92079 A14 1.99545 0.00009 0.00000 -0.00027 -0.00024 1.99521 A15 1.61278 -0.00015 0.00000 -0.00990 -0.00971 1.60307 A16 1.54791 0.00019 0.00000 0.01421 0.01420 1.56211 A17 2.08275 -0.00039 0.00000 0.00135 0.00132 2.08408 A18 2.04084 0.00010 0.00000 0.00053 0.00053 2.04138 A19 2.13325 0.00032 0.00000 -0.00105 -0.00104 2.13221 A20 2.06381 0.00020 0.00000 0.00083 0.00088 2.06470 A21 2.11414 -0.00025 0.00000 0.00006 -0.00010 2.11404 A22 2.08354 0.00010 0.00000 0.00184 0.00186 2.08540 A23 1.78460 -0.00018 0.00000 0.00134 0.00116 1.78576 A24 1.53660 0.00004 0.00000 0.00756 0.00758 1.54418 A25 1.78053 -0.00028 0.00000 0.00005 0.00019 1.78072 A26 2.13132 -0.00047 0.00000 -0.00747 -0.00742 2.12390 A27 2.06778 0.00068 0.00000 0.00098 0.00094 2.06872 A28 1.99597 -0.00007 0.00000 0.00243 0.00240 1.99837 A29 1.73566 0.00031 0.00000 0.00521 0.00524 1.74090 A30 1.52359 -0.00016 0.00000 -0.01373 -0.01384 1.50975 A31 1.81454 0.00005 0.00000 0.00464 0.00495 1.81949 A32 2.11423 0.00015 0.00000 0.00046 0.00043 2.11465 A33 2.17845 -0.00026 0.00000 0.00184 0.00131 2.17976 A34 1.90809 0.00002 0.00000 -0.00156 -0.00108 1.90701 A35 2.07430 0.00019 0.00000 0.00907 0.00798 2.08228 A36 2.01159 0.00222 0.00000 0.00113 0.00113 2.01272 A37 1.94168 0.00016 0.00000 -0.00072 -0.00080 1.94089 A38 1.92992 0.00011 0.00000 0.00618 0.00668 1.93660 A39 1.85271 -0.00010 0.00000 -0.00214 -0.00233 1.85038 A40 1.91083 -0.00032 0.00000 -0.00358 -0.00371 1.90713 A41 1.91115 -0.00002 0.00000 0.00026 0.00027 1.91142 A42 1.91678 0.00019 0.00000 0.00006 -0.00006 1.91671 A43 1.80821 -0.00027 0.00000 -0.05285 -0.05317 1.75505 A44 1.93471 0.00049 0.00000 -0.00066 -0.00066 1.93406 A45 1.93811 -0.00007 0.00000 0.00038 0.00038 1.93849 A46 1.85903 -0.00027 0.00000 0.00006 0.00006 1.85909 A47 1.90217 -0.00003 0.00000 -0.00018 -0.00018 1.90199 A48 1.91831 -0.00012 0.00000 0.00045 0.00045 1.91876 A49 1.91118 -0.00001 0.00000 -0.00003 -0.00003 1.91115 D1 -0.05515 0.00025 0.00000 0.03216 0.03204 -0.02311 D2 2.63399 0.00024 0.00000 0.02409 0.02402 2.65801 D3 -1.88496 0.00040 0.00000 0.04104 0.04084 -1.84413 D4 -2.73444 0.00003 0.00000 0.02341 0.02298 -2.71146 D5 -0.04530 0.00002 0.00000 0.01534 0.01496 -0.03033 D6 1.71894 0.00018 0.00000 0.03230 0.03178 1.75071 D7 1.69167 0.00013 0.00000 0.03736 0.03759 1.72926 D8 -1.90237 0.00012 0.00000 0.02929 0.02957 -1.87280 D9 -0.13814 0.00028 0.00000 0.04625 0.04638 -0.09176 D10 2.73003 -0.00002 0.00000 -0.00586 -0.00575 2.72429 D11 -0.86400 -0.00003 0.00000 -0.01392 -0.01377 -0.87777 D12 0.90023 0.00013 0.00000 0.00303 0.00305 0.90327 D13 3.13356 -0.00002 0.00000 -0.03965 -0.03972 3.09384 D14 1.01953 -0.00016 0.00000 -0.03808 -0.03807 0.98146 D15 -0.88719 -0.00015 0.00000 -0.03325 -0.03368 -0.92087 D16 -1.14463 -0.00010 0.00000 -0.04034 -0.04058 -1.18521 D17 3.02453 -0.00024 0.00000 -0.03876 -0.03893 2.98560 D18 1.11780 -0.00023 0.00000 -0.03393 -0.03454 1.08326 D19 1.00297 0.00010 0.00000 -0.04047 -0.04044 0.96253 D20 -1.11106 -0.00005 0.00000 -0.03889 -0.03879 -1.14985 D21 -3.01779 -0.00003 0.00000 -0.03406 -0.03440 -3.05219 D22 -1.46649 0.00008 0.00000 0.00825 0.00764 -1.45884 D23 2.70267 -0.00007 0.00000 0.00983 0.00929 2.71196 D24 0.79595 -0.00005 0.00000 0.01466 0.01368 0.80963 D25 0.90267 0.00000 0.00000 -0.03568 -0.03650 0.86617 D26 3.05079 -0.00009 0.00000 -0.08825 -0.08800 2.96280 D27 -1.93293 0.00025 0.00000 -0.00225 -0.00291 -1.93583 D28 -0.58873 0.00009 0.00000 -0.00934 -0.00944 -0.59818 D29 -0.75765 0.00021 0.00000 -0.03980 -0.03992 -0.79757 D30 1.37991 -0.00028 0.00000 -0.04557 -0.04563 1.33428 D31 -2.90488 -0.00035 0.00000 -0.04143 -0.04149 -2.94637 D32 -2.89815 0.00019 0.00000 -0.03967 -0.03977 -2.93791 D33 -0.76059 -0.00030 0.00000 -0.04544 -0.04547 -0.80606 D34 1.23781 -0.00037 0.00000 -0.04129 -0.04134 1.19647 D35 1.39012 0.00009 0.00000 -0.03997 -0.04001 1.35012 D36 -2.75550 -0.00039 0.00000 -0.04574 -0.04571 -2.80121 D37 -0.75711 -0.00047 0.00000 -0.04159 -0.04157 -0.79868 D38 -0.03261 -0.00010 0.00000 0.00109 0.00103 -0.03158 D39 2.88529 0.00017 0.00000 0.01522 0.01517 2.90046 D40 -2.92201 -0.00024 0.00000 -0.00289 -0.00293 -2.92494 D41 -0.00412 0.00003 0.00000 0.01124 0.01122 0.00710 D42 -1.88745 -0.00010 0.00000 0.00066 0.00056 -1.88688 D43 2.72982 0.00009 0.00000 -0.00731 -0.00728 2.72254 D44 0.05176 -0.00027 0.00000 0.00204 0.00199 0.05375 D45 1.00767 -0.00003 0.00000 0.00467 0.00454 1.01221 D46 -0.65825 0.00016 0.00000 -0.00330 -0.00330 -0.66155 D47 2.94688 -0.00020 0.00000 0.00605 0.00597 2.95285 D48 -1.03908 0.00001 0.00000 0.00551 0.00558 -1.03350 D49 0.57635 0.00004 0.00000 -0.00747 -0.00753 0.56882 D50 -3.03640 -0.00018 0.00000 -0.00589 -0.00605 -3.04244 D51 1.87633 0.00030 0.00000 0.01967 0.01976 1.89609 D52 -2.79142 0.00032 0.00000 0.00669 0.00665 -2.78477 D53 -0.12098 0.00011 0.00000 0.00827 0.00813 -0.11285 D54 -2.44878 -0.00003 0.00000 -0.01719 -0.01727 -2.46605 D55 1.89293 0.00008 0.00000 -0.01929 -0.01923 1.87371 D56 -0.81994 -0.00012 0.00000 -0.00809 -0.00807 -0.82801 D57 -1.47095 -0.00014 0.00000 -0.09826 -0.09850 -1.56944 D58 0.48850 0.00017 0.00000 -0.08631 -0.08648 0.40202 D59 -3.07743 0.00001 0.00000 -0.08454 -0.08488 3.12088 D60 -1.32802 0.00033 0.00000 0.04899 0.04888 -1.27914 D61 0.79929 0.00010 0.00000 0.04821 0.04824 0.84753 D62 2.87741 0.00032 0.00000 0.05036 0.05040 2.92781 D63 -1.08821 -0.00025 0.00000 -0.02798 -0.02798 -1.11620 D64 1.02894 0.00000 0.00000 -0.02840 -0.02840 1.00053 D65 3.10859 -0.00021 0.00000 -0.02819 -0.02819 3.08040 D66 0.06630 -0.00002 0.00000 -0.01888 -0.01902 0.04728 D67 2.21165 0.00003 0.00000 -0.01811 -0.01810 2.19355 D68 -1.97260 -0.00007 0.00000 -0.01997 -0.02011 -1.99271 Item Value Threshold Converged? Maximum Force 0.002221 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.161366 0.001800 NO RMS Displacement 0.042409 0.001200 NO Predicted change in Energy=-4.697037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486654 2.110993 -1.426318 2 1 0 2.384408 1.760237 -0.953947 3 1 0 1.257822 1.642221 -2.362490 4 6 0 0.999131 3.370007 -1.156085 5 1 0 1.510244 3.998239 -0.450407 6 1 0 0.415581 3.902729 -1.878969 7 6 0 -1.450365 2.231958 -0.482774 8 1 0 -2.344576 2.518233 -1.003197 9 6 0 -0.929234 0.959691 -0.672306 10 1 0 -1.457116 0.285224 -1.316450 11 6 0 -0.730036 3.233974 0.111905 12 1 0 -0.072877 3.041816 0.939044 13 6 0 0.343427 0.644379 -0.259508 14 1 0 0.771374 1.097864 0.607231 15 8 0 0.979557 -0.557089 -0.506529 16 8 0 -1.232884 4.540300 0.060909 17 6 0 0.552926 -1.363212 -1.615425 18 1 0 -0.398304 -1.838213 -1.411190 19 1 0 0.469406 -0.768947 -2.516854 20 1 0 1.311959 -2.117747 -1.744099 21 6 0 -1.757460 5.049201 1.306352 22 1 0 -2.619827 4.475139 1.624124 23 1 0 -1.005589 5.018241 2.087859 24 1 0 -2.044181 6.072555 1.122957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073372 0.000000 3 H 1.071694 1.807517 0.000000 4 C 1.376888 2.133357 2.123105 0.000000 5 H 2.124772 2.454866 3.044766 1.074195 0.000000 6 H 2.135980 3.053231 2.460297 1.070927 1.802277 7 C 3.087229 3.892301 3.348940 2.783618 3.447608 8 H 3.875976 4.789600 3.948714 3.453877 4.166009 9 C 2.780385 3.420588 2.847066 3.124461 3.902956 10 H 3.465730 4.130906 3.210379 3.946486 4.831329 11 C 2.922487 3.606620 3.550759 2.148563 2.432930 12 H 2.982198 3.356204 3.824886 2.376231 2.313350 13 C 2.195306 2.427548 2.500868 2.943271 3.556161 14 H 2.381885 2.340490 3.058137 2.885098 3.174382 15 O 2.867371 2.746596 2.891192 3.980501 4.586479 16 O 3.938181 4.673702 4.524969 2.798670 2.842539 17 C 3.602459 3.680736 3.176101 4.776343 5.569460 18 H 4.376016 4.571805 3.970031 5.398468 6.215290 19 H 3.243164 3.536479 2.541488 4.388990 5.299019 20 H 4.244259 4.100396 3.810866 5.528025 6.254457 21 C 5.159925 5.751634 5.844642 4.059813 3.855984 22 H 5.635385 6.249761 6.241368 4.695501 4.646353 23 H 5.197385 5.599933 6.027118 4.154365 3.716533 24 H 5.887238 6.520891 6.532949 4.664713 4.405928 6 7 8 9 10 6 H 0.000000 7 C 2.867506 0.000000 8 H 3.209715 1.073502 0.000000 9 C 3.453410 1.387863 2.131135 0.000000 10 H 4.112149 2.117743 2.423230 1.071675 0.000000 11 C 2.392332 1.369873 2.088654 2.413925 3.356184 12 H 2.986798 2.138904 3.034313 2.768582 3.821279 13 C 3.639329 2.405815 3.360024 1.374588 2.118508 14 H 3.764977 2.722205 3.784187 2.132692 3.054030 15 O 4.700175 3.699171 4.555671 2.443682 2.702376 16 O 2.624321 2.381456 2.541050 3.667502 4.478066 17 C 5.274321 4.268644 4.882208 2.912413 2.616677 18 H 5.817185 4.305238 4.788846 2.942125 2.374666 19 H 4.715331 4.102247 4.584234 2.889072 2.502745 20 H 6.088334 5.304837 5.950755 3.955035 3.691196 21 C 4.022782 3.351438 3.476279 4.617915 5.446538 22 H 4.670441 3.292191 3.287561 4.526596 5.249215 23 H 4.358878 3.816982 4.194943 4.908785 5.847619 24 H 4.446362 4.204899 4.152587 5.532401 6.307817 11 12 13 14 15 11 C 0.000000 12 H 1.073751 0.000000 13 C 2.827769 2.712479 0.000000 14 H 2.657546 2.145183 1.067718 0.000000 15 O 4.204442 4.018634 1.381740 2.005659 0.000000 16 O 1.400694 2.088586 4.214930 4.020682 5.585719 17 C 5.075804 5.130421 2.431630 3.323374 1.435793 18 H 5.306312 5.426249 2.835454 3.750029 2.087628 19 H 4.936842 5.172931 2.666265 3.651859 2.084837 20 H 6.021247 5.978136 3.281981 4.020091 2.019337 21 C 2.403612 2.646191 5.125242 4.743083 6.496790 22 H 2.720038 3.001783 5.196505 4.892883 6.543589 23 H 2.676552 2.469004 5.143991 4.551836 6.461885 24 H 3.287361 3.620116 6.089087 5.739414 7.466619 16 17 18 19 20 16 O 0.000000 17 C 6.391453 0.000000 18 H 6.599169 1.082671 0.000000 19 H 6.142537 1.082913 1.765996 0.000000 20 H 7.352814 1.077966 1.764644 1.768137 0.000000 21 C 1.444052 7.415774 7.527868 7.309355 8.372079 22 H 2.090812 7.392387 7.348925 7.361487 8.382720 23 H 2.094902 7.540970 7.721599 7.541255 8.424799 24 H 2.033213 8.338726 8.468238 8.146931 9.304017 21 22 23 24 21 C 0.000000 22 H 1.083607 0.000000 23 H 1.084906 1.765155 0.000000 24 H 1.078470 1.770389 1.766717 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792054 1.734781 0.155022 2 1 0 -1.272081 2.167168 -0.702149 3 1 0 -1.411778 1.655319 1.025743 4 6 0 0.576612 1.791628 0.294102 5 1 0 1.170455 2.254087 -0.472303 6 1 0 1.033630 1.785469 1.262597 7 6 0 0.618584 -0.974361 0.604064 8 1 0 1.025608 -1.415892 1.493888 9 6 0 -0.749126 -1.036419 0.376725 10 1 0 -1.359626 -1.554006 1.089383 11 6 0 1.438294 -0.135865 -0.104141 12 1 0 1.289675 0.046023 -1.151887 13 6 0 -1.345647 -0.256445 -0.585197 14 1 0 -0.829499 0.005418 -1.482439 15 8 0 -2.707718 -0.172239 -0.801703 16 8 0 2.757256 0.037848 0.334158 17 6 0 -3.610616 -0.506119 0.263567 18 1 0 -3.640958 -1.575410 0.430516 19 1 0 -3.326230 -0.008846 1.182557 20 1 0 -4.582664 -0.163164 -0.051892 21 6 0 3.767226 -0.596410 -0.480066 22 1 0 3.652404 -1.673825 -0.466079 23 1 0 3.715136 -0.249379 -1.506652 24 1 0 4.719986 -0.322579 -0.055374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8857035 0.6449005 0.5771012 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.6975983953 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102186870 A.U. after 12 cycles Convg = 0.7813D-08 -V/T = 2.0025 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 0.000428797 0.000882318 0.000095042 2 1 -0.000090644 0.000093366 0.000206283 3 1 0.000157142 -0.000287087 0.000016034 4 6 -0.000295675 -0.000067998 -0.000078593 5 1 0.000022448 0.000119787 -0.000138339 6 1 -0.000034392 -0.000192754 -0.000102756 7 6 0.000019985 -0.000013996 -0.000350873 8 1 0.000445160 -0.000394467 0.000002423 9 6 0.000377244 -0.000286776 -0.000056390 10 1 -0.000138104 -0.000103581 0.000196064 11 6 -0.000783373 -0.000284661 -0.000201622 12 1 0.000144602 -0.000002256 -0.000132722 13 6 -0.000537438 -0.000029549 -0.000079925 14 1 0.000178336 -0.000222622 0.000015737 15 8 0.000119027 0.000884402 0.000521751 16 8 0.000814672 0.000329510 0.001142573 17 6 -0.000259188 -0.000262416 -0.000221004 18 1 0.000045630 0.000051075 -0.000199117 19 1 -0.000141120 -0.000613191 -0.000559927 20 1 -0.000078020 -0.000100605 0.000034727 21 6 -0.000654477 0.000078759 -0.000145125 22 1 0.000219969 0.000419182 0.000107205 23 1 0.000039214 0.000033578 -0.000009699 24 1 0.000000207 -0.000030020 -0.000061748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142573 RMS 0.000334279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002020557 RMS 0.000259717 Search for a saddle point. Step number 48 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 41 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06986 0.00118 0.00226 0.00231 0.00423 Eigenvalues --- 0.00617 0.01451 0.01828 0.01965 0.02074 Eigenvalues --- 0.02300 0.02421 0.02693 0.02999 0.03621 Eigenvalues --- 0.03925 0.04344 0.04708 0.05069 0.05637 Eigenvalues --- 0.05950 0.06248 0.06669 0.07164 0.07379 Eigenvalues --- 0.07744 0.08768 0.09647 0.10572 0.10867 Eigenvalues --- 0.11146 0.11385 0.12479 0.12919 0.14472 Eigenvalues --- 0.15074 0.15176 0.16172 0.17493 0.19311 Eigenvalues --- 0.20004 0.22162 0.24119 0.31447 0.35673 Eigenvalues --- 0.35974 0.37117 0.38697 0.38985 0.39523 Eigenvalues --- 0.39870 0.40004 0.40127 0.40253 0.40349 Eigenvalues --- 0.40514 0.40564 0.40668 0.40796 0.41200 Eigenvalues --- 0.42345 0.43783 0.48827 0.51659 0.52487 Eigenvalues --- 1.02914 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65668 -0.54009 0.15890 0.14582 -0.13614 D2 R3 D59 D10 D4 1 -0.12662 0.12443 -0.12268 0.11978 0.11228 RFO step: Lambda0=3.340333555D-07 Lambda=-1.78560186D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02854003 RMS(Int)= 0.00041148 Iteration 2 RMS(Cart)= 0.00049322 RMS(Int)= 0.00013948 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00013948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02838 -0.00002 0.00000 0.00000 0.00000 2.02838 R2 2.02521 0.00008 0.00000 0.00020 0.00020 2.02541 R3 2.60194 -0.00007 0.00000 0.00036 0.00032 2.60226 R4 4.14853 0.00014 0.00000 0.01060 0.01056 4.15908 R5 6.12869 0.00059 0.00000 0.15560 0.15544 6.28413 R6 2.02993 -0.00001 0.00000 -0.00035 -0.00035 2.02958 R7 2.02376 -0.00001 0.00000 0.00023 0.00023 2.02399 R8 4.06020 0.00008 0.00000 -0.01572 -0.01572 4.04447 R9 2.02862 -0.00048 0.00000 -0.00029 -0.00029 2.02833 R10 2.62268 0.00008 0.00000 0.00013 0.00016 2.62284 R11 2.58869 0.00043 0.00000 0.00068 0.00076 2.58945 R12 2.02517 0.00002 0.00000 -0.00015 -0.00015 2.02502 R13 2.59759 -0.00050 0.00000 -0.00097 -0.00102 2.59658 R14 2.02910 -0.00001 0.00000 0.00011 0.00011 2.02920 R15 2.64693 0.00059 0.00000 0.00020 0.00020 2.64713 R16 2.01770 -0.00001 0.00000 -0.00021 -0.00021 2.01748 R17 2.61111 -0.00041 0.00000 -0.00207 -0.00217 2.60894 R18 2.71326 0.00080 0.00000 0.00218 0.00246 2.71572 R19 2.72886 0.00023 0.00000 -0.00004 -0.00004 2.72882 R20 2.04595 -0.00010 0.00000 -0.00010 -0.00010 2.04585 R21 2.04641 0.00010 0.00000 0.00099 0.00127 2.04768 R22 2.03706 0.00001 0.00000 -0.00013 -0.00013 2.03693 R23 2.04772 -0.00037 0.00000 -0.00018 -0.00018 2.04754 R24 2.05018 0.00002 0.00000 0.00009 0.00009 2.05026 R25 2.03801 -0.00002 0.00000 -0.00002 -0.00002 2.03799 A1 2.00433 -0.00004 0.00000 -0.00138 -0.00139 2.00295 A2 2.10433 -0.00009 0.00000 -0.00146 -0.00151 2.10281 A3 1.55414 0.00002 0.00000 0.00723 0.00754 1.56168 A4 1.69123 0.00010 0.00000 0.03143 0.03104 1.72227 A5 2.08956 0.00017 0.00000 0.00519 0.00529 2.09485 A6 1.63171 -0.00004 0.00000 -0.01341 -0.01361 1.61810 A7 0.72405 -0.00018 0.00000 -0.00639 -0.00550 0.71855 A8 1.89882 -0.00009 0.00000 0.00023 0.00000 1.89882 A9 2.44482 -0.00002 0.00000 -0.03437 -0.03407 2.41075 A10 0.95468 0.00011 0.00000 -0.02041 -0.02046 0.93423 A11 2.08890 -0.00006 0.00000 0.00266 0.00262 2.09152 A12 2.11217 -0.00002 0.00000 -0.00372 -0.00368 2.10849 A13 1.92079 0.00016 0.00000 0.00108 0.00080 1.92159 A14 1.99521 0.00004 0.00000 -0.00077 -0.00076 1.99444 A15 1.60307 -0.00011 0.00000 -0.00778 -0.00759 1.59548 A16 1.56211 0.00003 0.00000 0.01070 0.01077 1.57288 A17 2.08408 -0.00041 0.00000 0.00019 0.00016 2.08424 A18 2.04138 0.00027 0.00000 0.00179 0.00176 2.04314 A19 2.13221 0.00015 0.00000 -0.00197 -0.00192 2.13028 A20 2.06470 0.00002 0.00000 0.00051 0.00053 2.06523 A21 2.11404 -0.00006 0.00000 -0.00063 -0.00072 2.11333 A22 2.08540 0.00004 0.00000 0.00134 0.00138 2.08678 A23 1.78576 -0.00029 0.00000 -0.00090 -0.00104 1.78472 A24 1.54418 0.00010 0.00000 0.00658 0.00659 1.55078 A25 1.78072 -0.00036 0.00000 -0.00108 -0.00097 1.77975 A26 2.12390 -0.00016 0.00000 -0.00295 -0.00290 2.12099 A27 2.06872 0.00072 0.00000 0.00211 0.00208 2.07081 A28 1.99837 -0.00035 0.00000 -0.00134 -0.00135 1.99702 A29 1.74090 0.00008 0.00000 0.00472 0.00468 1.74558 A30 1.50975 0.00000 0.00000 -0.00811 -0.00813 1.50162 A31 1.81949 -0.00005 0.00000 0.00009 0.00015 1.81964 A32 2.11465 0.00009 0.00000 -0.00025 -0.00028 2.11437 A33 2.17976 -0.00003 0.00000 0.00088 0.00074 2.18050 A34 1.90701 -0.00006 0.00000 0.00016 0.00033 1.90734 A35 2.08228 0.00008 0.00000 0.00344 0.00310 2.08538 A36 2.01272 0.00202 0.00000 -0.00018 -0.00018 2.01254 A37 1.94089 0.00011 0.00000 -0.00032 -0.00031 1.94057 A38 1.93660 0.00009 0.00000 0.00486 0.00507 1.94168 A39 1.85038 0.00002 0.00000 -0.00151 -0.00163 1.84875 A40 1.90713 -0.00017 0.00000 -0.00246 -0.00252 1.90460 A41 1.91142 -0.00006 0.00000 -0.00008 -0.00008 1.91134 A42 1.91671 0.00001 0.00000 -0.00048 -0.00052 1.91619 A43 1.75505 -0.00019 0.00000 -0.03190 -0.03203 1.72302 A44 1.93406 0.00053 0.00000 -0.00006 -0.00006 1.93400 A45 1.93849 -0.00009 0.00000 0.00010 0.00010 1.93858 A46 1.85909 -0.00021 0.00000 -0.00033 -0.00033 1.85876 A47 1.90199 -0.00007 0.00000 -0.00031 -0.00031 1.90168 A48 1.91876 -0.00015 0.00000 0.00047 0.00047 1.91923 A49 1.91115 -0.00002 0.00000 0.00015 0.00015 1.91130 D1 -0.02311 0.00012 0.00000 0.02135 0.02129 -0.00182 D2 2.65801 0.00005 0.00000 0.01659 0.01660 2.67461 D3 -1.84413 0.00018 0.00000 0.02906 0.02897 -1.81515 D4 -2.71146 0.00001 0.00000 0.01577 0.01555 -2.69591 D5 -0.03033 -0.00006 0.00000 0.01101 0.01085 -0.01948 D6 1.75071 0.00008 0.00000 0.02348 0.02322 1.77394 D7 1.72926 0.00005 0.00000 0.02986 0.03001 1.75927 D8 -1.87280 -0.00003 0.00000 0.02510 0.02531 -1.84749 D9 -0.09176 0.00011 0.00000 0.03757 0.03769 -0.05407 D10 2.72429 0.00011 0.00000 0.01016 0.01009 2.73438 D11 -0.87777 0.00004 0.00000 0.00540 0.00539 -0.87238 D12 0.90327 0.00017 0.00000 0.01787 0.01777 0.92104 D13 3.09384 -0.00004 0.00000 -0.03044 -0.03046 3.06338 D14 0.98146 -0.00013 0.00000 -0.02901 -0.02898 0.95248 D15 -0.92087 -0.00006 0.00000 -0.02717 -0.02732 -0.94820 D16 -1.18521 -0.00008 0.00000 -0.03153 -0.03159 -1.21680 D17 2.98560 -0.00017 0.00000 -0.03010 -0.03011 2.95549 D18 1.08326 -0.00010 0.00000 -0.02826 -0.02845 1.05481 D19 0.96253 0.00006 0.00000 -0.03175 -0.03180 0.93073 D20 -1.14985 -0.00003 0.00000 -0.03032 -0.03032 -1.18017 D21 -3.05219 0.00004 0.00000 -0.02848 -0.02866 -3.08085 D22 -1.45884 0.00005 0.00000 0.00575 0.00548 -1.45337 D23 2.71196 -0.00004 0.00000 0.00718 0.00696 2.71892 D24 0.80963 0.00003 0.00000 0.00902 0.00862 0.81824 D25 0.86617 0.00009 0.00000 -0.02674 -0.02704 0.83913 D26 2.96280 0.00001 0.00000 -0.06453 -0.06465 2.89814 D27 -1.93583 0.00012 0.00000 -0.01559 -0.01565 -1.95149 D28 -0.59818 0.00012 0.00000 -0.00890 -0.00886 -0.60703 D29 -0.79757 0.00008 0.00000 -0.03450 -0.03459 -0.83215 D30 1.33428 -0.00009 0.00000 -0.03604 -0.03609 1.29820 D31 -2.94637 -0.00046 0.00000 -0.03602 -0.03607 -2.98244 D32 -2.93791 0.00015 0.00000 -0.03418 -0.03425 -2.97216 D33 -0.80606 -0.00002 0.00000 -0.03572 -0.03575 -0.84181 D34 1.19647 -0.00039 0.00000 -0.03570 -0.03573 1.16074 D35 1.35012 0.00011 0.00000 -0.03370 -0.03373 1.31638 D36 -2.80121 -0.00006 0.00000 -0.03525 -0.03524 -2.83645 D37 -0.79868 -0.00043 0.00000 -0.03523 -0.03522 -0.83390 D38 -0.03158 -0.00011 0.00000 -0.00120 -0.00119 -0.03276 D39 2.90046 -0.00008 0.00000 0.00558 0.00555 2.90602 D40 -2.92494 -0.00016 0.00000 -0.00153 -0.00144 -2.92638 D41 0.00710 -0.00013 0.00000 0.00525 0.00530 0.01240 D42 -1.88688 0.00009 0.00000 0.00654 0.00651 -1.88038 D43 2.72254 0.00020 0.00000 0.00000 0.00004 2.72257 D44 0.05375 -0.00023 0.00000 0.00556 0.00555 0.05930 D45 1.01221 0.00005 0.00000 0.00666 0.00656 1.01877 D46 -0.66155 0.00016 0.00000 0.00012 0.00009 -0.66147 D47 2.95285 -0.00026 0.00000 0.00568 0.00560 2.95845 D48 -1.03350 0.00001 0.00000 0.00487 0.00496 -1.02855 D49 0.56882 0.00007 0.00000 -0.00190 -0.00187 0.56695 D50 -3.04244 0.00003 0.00000 0.00028 0.00037 -3.04207 D51 1.89609 0.00003 0.00000 0.01163 0.01167 1.90776 D52 -2.78477 0.00010 0.00000 0.00486 0.00485 -2.77992 D53 -0.11285 0.00006 0.00000 0.00704 0.00709 -0.10576 D54 -2.46605 -0.00003 0.00000 -0.03779 -0.03785 -2.50390 D55 1.87371 0.00024 0.00000 -0.03690 -0.03685 1.83686 D56 -0.82801 -0.00018 0.00000 -0.03121 -0.03121 -0.85922 D57 -1.56944 0.00004 0.00000 -0.05644 -0.05642 -1.62586 D58 0.40202 0.00008 0.00000 -0.04950 -0.04955 0.35247 D59 3.12088 0.00007 0.00000 -0.04767 -0.04769 3.07319 D60 -1.27914 0.00016 0.00000 0.02538 0.02529 -1.25384 D61 0.84753 0.00008 0.00000 0.02539 0.02538 0.87291 D62 2.92781 0.00015 0.00000 0.02655 0.02654 2.95435 D63 -1.11620 -0.00008 0.00000 -0.01116 -0.01116 -1.12736 D64 1.00053 0.00013 0.00000 -0.01152 -0.01152 0.98901 D65 3.08040 -0.00006 0.00000 -0.01149 -0.01149 3.06891 D66 0.04728 0.00001 0.00000 -0.00740 -0.00755 0.03973 D67 2.19355 0.00010 0.00000 -0.00625 -0.00630 2.18725 D68 -1.99271 -0.00007 0.00000 -0.00816 -0.00827 -2.00098 Item Value Threshold Converged? Maximum Force 0.002021 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.094048 0.001800 NO RMS Displacement 0.028435 0.001200 NO Predicted change in Energy=-9.574187D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509588 2.131807 -1.421670 2 1 0 2.403986 1.800873 -0.929064 3 1 0 1.303999 1.644507 -2.353887 4 6 0 0.997499 3.385450 -1.171800 5 1 0 1.494751 4.037199 -0.477927 6 1 0 0.406747 3.893201 -1.906886 7 6 0 -1.437506 2.242240 -0.488199 8 1 0 -2.333796 2.531180 -1.003224 9 6 0 -0.917874 0.970412 -0.685266 10 1 0 -1.449193 0.298098 -1.328703 11 6 0 -0.711806 3.240044 0.107956 12 1 0 -0.051740 3.039374 0.930822 13 6 0 0.353783 0.651981 -0.273559 14 1 0 0.781721 1.101462 0.595130 15 8 0 0.989774 -0.546938 -0.526814 16 8 0 -1.212976 4.547658 0.073102 17 6 0 0.527445 -1.379294 -1.603235 18 1 0 -0.421798 -1.840299 -1.361422 19 1 0 0.423386 -0.812689 -2.520998 20 1 0 1.277109 -2.143498 -1.729154 21 6 0 -1.768473 5.029227 1.315977 22 1 0 -2.645122 4.456095 1.593471 23 1 0 -1.040062 4.969672 2.117845 24 1 0 -2.039405 6.060032 1.151337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073371 0.000000 3 H 1.071801 1.806805 0.000000 4 C 1.377059 2.132606 2.126537 0.000000 5 H 2.126356 2.455888 3.046406 1.074009 0.000000 6 H 2.134057 3.053348 2.462011 1.071051 1.801780 7 C 3.093369 3.891815 3.369559 2.775516 3.438040 8 H 3.886669 4.794311 3.980456 3.443214 4.147505 9 C 2.789928 3.432762 2.859269 3.120541 3.907548 10 H 3.482171 4.155121 3.231699 3.942418 4.834408 11 C 2.915911 3.585356 3.559477 2.140243 2.418183 12 H 2.965745 3.320188 3.817460 2.375224 2.317728 13 C 2.200893 2.439871 2.493147 2.948399 3.578166 14 H 2.378840 2.333256 3.043743 2.895721 3.205996 15 O 2.871698 2.770202 2.870430 3.984940 4.612126 16 O 3.934849 4.650976 4.544637 2.790467 2.809980 17 C 3.650397 3.753582 3.210900 4.807273 5.616083 18 H 4.417184 4.629268 4.013382 5.418378 6.244894 19 H 3.325419 3.645235 2.615572 4.446832 5.370603 20 H 4.292648 4.179481 3.839270 5.564000 6.309830 21 C 5.160953 5.733401 5.862108 4.067141 3.853679 22 H 5.635159 6.237538 6.251578 4.696988 4.648088 23 H 5.204071 5.584478 6.045472 4.181288 3.746040 24 H 5.886142 6.497093 6.554526 4.666170 4.385957 6 7 8 9 10 6 H 0.000000 7 C 2.853001 0.000000 8 H 3.190968 1.073346 0.000000 9 C 3.433609 1.387947 2.131180 0.000000 10 H 4.087000 2.118082 2.423863 1.071596 0.000000 11 C 2.395279 1.370275 2.089990 2.413067 3.356006 12 H 2.998636 2.137614 3.034234 2.764513 3.817450 13 C 3.629885 2.404935 3.359595 1.374050 2.118793 14 H 3.767557 2.720283 3.782231 2.131949 3.053441 15 O 4.686081 3.697660 4.554986 2.442658 2.702901 16 O 2.640487 2.383365 2.545761 3.668637 4.481029 17 C 5.282610 4.268471 4.882470 2.907358 2.606935 18 H 5.818680 4.296662 4.784754 2.933151 2.372626 19 H 4.745820 4.114338 4.592074 2.889349 2.482331 20 H 6.101709 5.305073 5.951321 3.950201 3.681640 21 C 4.050800 3.336448 3.455216 4.604614 5.429535 22 H 4.677954 3.269992 3.247314 4.508439 5.220948 23 H 4.410272 3.793193 4.166661 4.885329 5.819767 24 H 4.475662 4.198321 4.145069 5.525864 6.300701 11 12 13 14 15 11 C 0.000000 12 H 1.073808 0.000000 13 C 2.824731 2.704557 0.000000 14 H 2.653581 2.136082 1.067607 0.000000 15 O 4.199945 4.008876 1.380590 2.004811 0.000000 16 O 1.400800 2.087839 4.213218 4.015917 5.582734 17 C 5.079586 5.126551 2.433983 3.324397 1.437097 18 H 5.296514 5.403937 2.827796 3.732360 2.088513 19 H 4.962328 5.194150 2.683484 3.674593 2.090022 20 H 6.026050 5.975238 3.284203 4.022123 2.019204 21 C 2.403546 2.656131 5.117702 4.738190 6.488252 22 H 2.724564 3.028504 5.191390 4.898316 6.537463 23 H 2.671894 2.472216 5.128750 4.538789 6.445731 24 H 3.286867 3.622681 6.083149 5.731975 7.459502 16 17 18 19 20 16 O 0.000000 17 C 6.400620 0.000000 18 H 6.594681 1.082618 0.000000 19 H 6.175788 1.083586 1.764918 0.000000 20 H 7.363438 1.077896 1.764494 1.768308 0.000000 21 C 1.444030 7.406900 7.494824 7.324930 8.366383 22 H 2.090681 7.371288 7.301996 7.355589 8.365308 23 H 2.094986 7.524153 7.672239 7.556206 8.412245 24 H 2.032941 8.337863 8.446647 8.172251 9.305611 21 22 23 24 21 C 0.000000 22 H 1.083511 0.000000 23 H 1.084952 1.764922 0.000000 24 H 1.078457 1.770590 1.766836 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778546 1.756072 0.139961 2 1 0 -1.231558 2.187220 -0.732402 3 1 0 -1.423137 1.688432 0.993591 4 6 0 0.587493 1.795113 0.309382 5 1 0 1.205435 2.258571 -0.436841 6 1 0 1.019462 1.776583 1.289285 7 6 0 0.618218 -0.964288 0.606461 8 1 0 1.027779 -1.407805 1.493943 9 6 0 -0.750575 -1.022996 0.384301 10 1 0 -1.359763 -1.540969 1.097682 11 6 0 1.435268 -0.125760 -0.105548 12 1 0 1.278840 0.055277 -1.152362 13 6 0 -1.347024 -0.245056 -0.578544 14 1 0 -0.831922 0.012542 -1.477487 15 8 0 -2.708174 -0.155884 -0.791499 16 8 0 2.759211 0.042903 0.319854 17 6 0 -3.614544 -0.539384 0.255720 18 1 0 -3.623678 -1.613424 0.391428 19 1 0 -3.353392 -0.065142 1.194364 20 1 0 -4.590056 -0.208273 -0.061457 21 6 0 3.755174 -0.630689 -0.479867 22 1 0 3.632213 -1.705678 -0.422628 23 1 0 3.694203 -0.323756 -1.518710 24 1 0 4.714497 -0.347810 -0.076445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8645158 0.6459828 0.5766388 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.5995490293 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102290757 A.U. after 12 cycles Convg = 0.3316D-08 -V/T = 2.0025 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 0.000062137 0.000086056 0.000142309 2 1 -0.000003758 0.000080834 0.000149643 3 1 0.000042345 0.000098800 0.000006000 4 6 -0.000340888 -0.000017111 -0.000353028 5 1 0.000116985 0.000020946 -0.000090924 6 1 0.000048368 -0.000013530 -0.000040432 7 6 0.000123255 -0.000217864 -0.000358511 8 1 0.000359419 -0.000310130 -0.000073217 9 6 -0.000142466 -0.000025662 0.000194202 10 1 -0.000032410 0.000026750 0.000015578 11 6 -0.000956950 -0.000482931 -0.000112444 12 1 0.000183983 0.000114049 -0.000070462 13 6 -0.000148586 0.000347318 0.000058014 14 1 0.000187994 -0.000180576 0.000019863 15 8 -0.000105523 -0.000400825 -0.000405990 16 8 0.000768766 0.000413678 0.000811587 17 6 0.000006834 0.000185886 -0.000040871 18 1 -0.000000695 0.000022267 0.000030716 19 1 0.000239301 -0.000265674 0.000089685 20 1 -0.000026848 -0.000035755 0.000006588 21 6 -0.000546471 0.000143822 -0.000065316 22 1 0.000206268 0.000351427 0.000130500 23 1 0.000030315 0.000074152 -0.000023966 24 1 -0.000071374 -0.000015927 -0.000019525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956950 RMS 0.000255566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001829804 RMS 0.000227079 Search for a saddle point. Step number 49 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 41 45 46 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06972 0.00124 0.00194 0.00229 0.00403 Eigenvalues --- 0.00616 0.01450 0.01823 0.01970 0.02078 Eigenvalues --- 0.02300 0.02424 0.02698 0.02997 0.03622 Eigenvalues --- 0.03925 0.04345 0.04709 0.05081 0.05631 Eigenvalues --- 0.05959 0.06255 0.06680 0.07170 0.07382 Eigenvalues --- 0.07742 0.08770 0.09648 0.10572 0.10867 Eigenvalues --- 0.11149 0.11372 0.12473 0.12934 0.14474 Eigenvalues --- 0.15072 0.15172 0.16171 0.17519 0.19238 Eigenvalues --- 0.19996 0.22158 0.24104 0.31432 0.35604 Eigenvalues --- 0.36001 0.37100 0.38700 0.38986 0.39524 Eigenvalues --- 0.39870 0.40004 0.40127 0.40254 0.40349 Eigenvalues --- 0.40514 0.40564 0.40668 0.40797 0.41196 Eigenvalues --- 0.42342 0.43786 0.48812 0.51677 0.52499 Eigenvalues --- 1.02571 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65651 -0.54117 0.15872 0.14642 -0.13533 D2 R3 D59 D10 D4 1 -0.12706 0.12399 -0.12348 0.11611 0.11259 RFO step: Lambda0=6.555523258D-08 Lambda=-2.04307271D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00650160 RMS(Int)= 0.00002498 Iteration 2 RMS(Cart)= 0.00003158 RMS(Int)= 0.00001002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02838 0.00004 0.00000 0.00016 0.00016 2.02853 R2 2.02541 -0.00006 0.00000 -0.00005 -0.00005 2.02536 R3 2.60226 0.00000 0.00000 0.00072 0.00072 2.60298 R4 4.15908 0.00004 0.00000 0.00192 0.00191 4.16099 R5 6.28413 0.00016 0.00000 0.03758 0.03757 6.32170 R6 2.02958 0.00001 0.00000 0.00000 0.00000 2.02958 R7 2.02399 -0.00001 0.00000 0.00004 0.00004 2.02403 R8 4.04447 0.00016 0.00000 -0.00367 -0.00367 4.04080 R9 2.02833 -0.00035 0.00000 -0.00011 -0.00011 2.02822 R10 2.62284 0.00003 0.00000 -0.00019 -0.00018 2.62266 R11 2.58945 0.00044 0.00000 0.00031 0.00032 2.58976 R12 2.02502 -0.00001 0.00000 -0.00006 -0.00006 2.02496 R13 2.59658 0.00000 0.00000 0.00016 0.00016 2.59674 R14 2.02920 0.00004 0.00000 0.00012 0.00012 2.02932 R15 2.64713 0.00074 0.00000 -0.00020 -0.00020 2.64693 R16 2.01748 0.00002 0.00000 -0.00003 -0.00003 2.01745 R17 2.60894 0.00031 0.00000 0.00041 0.00041 2.60935 R18 2.71572 -0.00020 0.00000 -0.00048 -0.00046 2.71526 R19 2.72882 0.00035 0.00000 0.00010 0.00010 2.72892 R20 2.04585 0.00000 0.00000 0.00007 0.00007 2.04593 R21 2.04768 -0.00017 0.00000 -0.00039 -0.00037 2.04731 R22 2.03693 0.00001 0.00000 0.00000 0.00000 2.03693 R23 2.04754 -0.00032 0.00000 -0.00012 -0.00012 2.04742 R24 2.05026 0.00000 0.00000 0.00000 0.00000 2.05026 R25 2.03799 0.00001 0.00000 0.00001 0.00001 2.03799 A1 2.00295 0.00004 0.00000 0.00068 0.00068 2.00362 A2 2.10281 -0.00003 0.00000 -0.00074 -0.00074 2.10207 A3 1.56168 -0.00003 0.00000 0.00226 0.00228 1.56396 A4 1.72227 -0.00005 0.00000 0.00924 0.00922 1.73149 A5 2.09485 -0.00004 0.00000 -0.00031 -0.00030 2.09455 A6 1.61810 0.00001 0.00000 -0.00211 -0.00213 1.61597 A7 0.71855 0.00004 0.00000 -0.00011 -0.00005 0.71850 A8 1.89882 0.00008 0.00000 0.00083 0.00081 1.89963 A9 2.41075 0.00010 0.00000 -0.00925 -0.00923 2.40152 A10 0.93423 0.00000 0.00000 -0.00508 -0.00508 0.92915 A11 2.09152 -0.00011 0.00000 0.00001 0.00001 2.09153 A12 2.10849 0.00004 0.00000 -0.00087 -0.00087 2.10762 A13 1.92159 0.00013 0.00000 -0.00026 -0.00029 1.92130 A14 1.99444 0.00003 0.00000 -0.00021 -0.00021 1.99423 A15 1.59548 -0.00003 0.00000 -0.00186 -0.00184 1.59364 A16 1.57288 -0.00001 0.00000 0.00461 0.00462 1.57750 A17 2.08424 -0.00038 0.00000 0.00001 0.00000 2.08424 A18 2.04314 0.00020 0.00000 0.00018 0.00018 2.04332 A19 2.13028 0.00018 0.00000 -0.00028 -0.00027 2.13001 A20 2.06523 -0.00009 0.00000 -0.00049 -0.00049 2.06474 A21 2.11333 0.00009 0.00000 0.00052 0.00051 2.11384 A22 2.08678 -0.00002 0.00000 0.00012 0.00012 2.08690 A23 1.78472 -0.00034 0.00000 -0.00087 -0.00088 1.78384 A24 1.55078 0.00010 0.00000 0.00133 0.00133 1.55210 A25 1.77975 -0.00037 0.00000 -0.00078 -0.00077 1.77898 A26 2.12099 -0.00012 0.00000 -0.00068 -0.00068 2.12032 A27 2.07081 0.00070 0.00000 0.00082 0.00082 2.07163 A28 1.99702 -0.00034 0.00000 -0.00001 -0.00001 1.99700 A29 1.74558 -0.00012 0.00000 0.00120 0.00119 1.74677 A30 1.50162 0.00005 0.00000 -0.00203 -0.00203 1.49959 A31 1.81964 0.00005 0.00000 0.00110 0.00111 1.82075 A32 2.11437 0.00004 0.00000 0.00041 0.00041 2.11479 A33 2.18050 -0.00001 0.00000 -0.00021 -0.00022 2.18028 A34 1.90734 -0.00001 0.00000 -0.00045 -0.00044 1.90690 A35 2.08538 0.00011 0.00000 0.00179 0.00178 2.08716 A36 2.01254 0.00183 0.00000 0.00071 0.00071 2.01325 A37 1.94057 -0.00002 0.00000 -0.00009 -0.00010 1.94048 A38 1.94168 -0.00002 0.00000 0.00023 0.00025 1.94193 A39 1.84875 0.00001 0.00000 -0.00017 -0.00018 1.84857 A40 1.90460 0.00001 0.00000 0.00018 0.00018 1.90478 A41 1.91134 -0.00001 0.00000 0.00001 0.00001 1.91135 A42 1.91619 0.00003 0.00000 -0.00018 -0.00018 1.91601 A43 1.72302 0.00008 0.00000 -0.00651 -0.00653 1.71650 A44 1.93400 0.00046 0.00000 0.00027 0.00027 1.93427 A45 1.93858 -0.00007 0.00000 -0.00009 -0.00009 1.93849 A46 1.85876 -0.00010 0.00000 -0.00006 -0.00006 1.85870 A47 1.90168 -0.00007 0.00000 0.00008 0.00008 1.90176 A48 1.91923 -0.00018 0.00000 -0.00015 -0.00015 1.91908 A49 1.91130 -0.00004 0.00000 -0.00005 -0.00005 1.91124 D1 -0.00182 0.00004 0.00000 0.00671 0.00671 0.00489 D2 2.67461 -0.00006 0.00000 0.00401 0.00401 2.67862 D3 -1.81515 0.00004 0.00000 0.00924 0.00923 -1.80592 D4 -2.69591 0.00009 0.00000 0.00749 0.00748 -2.68843 D5 -0.01948 -0.00001 0.00000 0.00478 0.00478 -0.01471 D6 1.77394 0.00009 0.00000 0.01001 0.01000 1.78394 D7 1.75927 0.00005 0.00000 0.00974 0.00975 1.76902 D8 -1.84749 -0.00006 0.00000 0.00703 0.00705 -1.84044 D9 -0.05407 0.00005 0.00000 0.01226 0.01228 -0.04179 D10 2.73438 0.00009 0.00000 0.00604 0.00603 2.74041 D11 -0.87238 -0.00001 0.00000 0.00333 0.00333 -0.86905 D12 0.92104 0.00009 0.00000 0.00857 0.00855 0.92959 D13 3.06338 -0.00008 0.00000 -0.01077 -0.01078 3.05261 D14 0.95248 -0.00012 0.00000 -0.01089 -0.01089 0.94159 D15 -0.94820 -0.00012 0.00000 -0.00994 -0.00995 -0.95815 D16 -1.21680 -0.00003 0.00000 -0.01001 -0.01001 -1.22681 D17 2.95549 -0.00008 0.00000 -0.01012 -0.01013 2.94536 D18 1.05481 -0.00008 0.00000 -0.00917 -0.00919 1.04562 D19 0.93073 -0.00005 0.00000 -0.01104 -0.01105 0.91968 D20 -1.18017 -0.00009 0.00000 -0.01116 -0.01116 -1.19134 D21 -3.08085 -0.00009 0.00000 -0.01021 -0.01022 -3.09107 D22 -1.45337 -0.00012 0.00000 -0.00010 -0.00011 -1.45348 D23 2.71892 -0.00016 0.00000 -0.00022 -0.00023 2.71869 D24 0.81824 -0.00016 0.00000 0.00073 0.00071 0.81895 D25 0.83913 0.00004 0.00000 -0.00672 -0.00675 0.83238 D26 2.89814 0.00015 0.00000 -0.01681 -0.01681 2.88134 D27 -1.95149 0.00000 0.00000 -0.00547 -0.00547 -1.95696 D28 -0.60703 0.00003 0.00000 -0.00127 -0.00126 -0.60830 D29 -0.83215 0.00010 0.00000 -0.01090 -0.01090 -0.84306 D30 1.29820 -0.00003 0.00000 -0.01138 -0.01138 1.28682 D31 -2.98244 -0.00039 0.00000 -0.01115 -0.01115 -2.99359 D32 -2.97216 0.00020 0.00000 -0.01001 -0.01001 -2.98217 D33 -0.84181 0.00007 0.00000 -0.01048 -0.01048 -0.85229 D34 1.16074 -0.00029 0.00000 -0.01025 -0.01026 1.15048 D35 1.31638 0.00017 0.00000 -0.00990 -0.00989 1.30649 D36 -2.83645 0.00004 0.00000 -0.01037 -0.01037 -2.84682 D37 -0.83390 -0.00032 0.00000 -0.01014 -0.01014 -0.84404 D38 -0.03276 -0.00005 0.00000 0.00022 0.00022 -0.03254 D39 2.90602 -0.00015 0.00000 0.00103 0.00103 2.90705 D40 -2.92638 -0.00004 0.00000 0.00062 0.00063 -2.92575 D41 0.01240 -0.00014 0.00000 0.00144 0.00144 0.01384 D42 -1.88038 0.00011 0.00000 0.00225 0.00225 -1.87813 D43 2.72257 0.00024 0.00000 0.00140 0.00141 2.72398 D44 0.05930 -0.00025 0.00000 0.00108 0.00108 0.06039 D45 1.01877 0.00003 0.00000 0.00183 0.00182 1.02059 D46 -0.66147 0.00015 0.00000 0.00098 0.00098 -0.66049 D47 2.95845 -0.00034 0.00000 0.00066 0.00066 2.95911 D48 -1.02855 0.00008 0.00000 0.00201 0.00202 -1.02653 D49 0.56695 0.00007 0.00000 0.00041 0.00041 0.56737 D50 -3.04207 0.00012 0.00000 -0.00037 -0.00036 -3.04243 D51 1.90776 -0.00003 0.00000 0.00276 0.00277 1.91053 D52 -2.77992 -0.00003 0.00000 0.00117 0.00116 -2.77876 D53 -0.10576 0.00001 0.00000 0.00038 0.00039 -0.10537 D54 -2.50390 0.00000 0.00000 0.00064 0.00064 -2.50326 D55 1.83686 0.00035 0.00000 0.00186 0.00187 1.83873 D56 -0.85922 -0.00014 0.00000 0.00176 0.00176 -0.85746 D57 -1.62586 0.00010 0.00000 -0.01280 -0.01280 -1.63865 D58 0.35247 -0.00003 0.00000 -0.01035 -0.01035 0.34212 D59 3.07319 0.00002 0.00000 -0.01086 -0.01086 3.06233 D60 -1.25384 -0.00001 0.00000 0.00572 0.00572 -1.24812 D61 0.87291 -0.00001 0.00000 0.00606 0.00606 0.87897 D62 2.95435 0.00001 0.00000 0.00586 0.00587 2.96021 D63 -1.12736 0.00001 0.00000 0.00082 0.00082 -1.12654 D64 0.98901 0.00018 0.00000 0.00104 0.00104 0.99005 D65 3.06891 0.00003 0.00000 0.00089 0.00089 3.06980 D66 0.03973 -0.00004 0.00000 -0.00242 -0.00242 0.03731 D67 2.18725 -0.00007 0.00000 -0.00225 -0.00225 2.18500 D68 -2.00098 -0.00005 0.00000 -0.00224 -0.00224 -2.00322 Item Value Threshold Converged? Maximum Force 0.001830 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.028080 0.001800 NO RMS Displacement 0.006496 0.001200 NO Predicted change in Energy=-1.024132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514346 2.137250 -1.416522 2 1 0 2.406891 1.813464 -0.915693 3 1 0 1.318858 1.646386 -2.349014 4 6 0 0.993453 3.389232 -1.174558 5 1 0 1.485357 4.048263 -0.483761 6 1 0 0.402562 3.889122 -1.914932 7 6 0 -1.437219 2.242533 -0.491534 8 1 0 -2.333271 2.531721 -1.006716 9 6 0 -0.916621 0.971474 -0.690322 10 1 0 -1.447245 0.300335 -1.335507 11 6 0 -0.712089 3.239850 0.106511 12 1 0 -0.051629 3.037315 0.928687 13 6 0 0.354500 0.652191 -0.277342 14 1 0 0.781285 1.099238 0.593146 15 8 0 0.990675 -0.546554 -0.532141 16 8 0 -1.213315 4.547411 0.074903 17 6 0 0.523485 -1.384246 -1.601980 18 1 0 -0.425619 -1.842422 -1.354142 19 1 0 0.417331 -0.823164 -2.522659 20 1 0 1.271624 -2.150278 -1.725853 21 6 0 -1.766492 5.027778 1.319337 22 1 0 -2.642229 4.454165 1.598459 23 1 0 -1.036236 4.968193 2.119522 24 1 0 -2.038364 6.058537 1.155943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073454 0.000000 3 H 1.071776 1.807247 0.000000 4 C 1.377438 2.132571 2.126675 0.000000 5 H 2.126700 2.455629 3.045636 1.074007 0.000000 6 H 2.133901 3.053550 2.461278 1.071073 1.801672 7 C 3.094904 3.891169 3.376623 2.773014 3.435429 8 H 3.889435 4.795134 3.990442 3.439562 4.141896 9 C 2.792132 3.435909 2.864285 3.119041 3.908810 10 H 3.485950 4.161750 3.238885 3.940075 4.834520 11 C 2.914167 3.578758 3.562790 2.138299 2.414688 12 H 2.960135 3.308151 3.815264 2.374801 2.319343 13 C 2.201903 2.443021 2.492034 2.950364 3.585352 14 H 2.377734 2.330088 3.040504 2.900666 3.217483 15 O 2.873877 2.778933 2.866657 3.987871 4.621622 16 O 3.933619 4.643450 4.550079 2.787894 2.800729 17 C 3.662941 3.774064 3.221088 4.815563 5.629188 18 H 4.427770 4.645520 4.025513 5.423672 6.253764 19 H 3.345300 3.673213 2.634688 4.460220 5.387818 20 H 4.305519 4.201957 3.847755 5.573820 6.325376 21 C 5.157904 5.722263 5.866003 4.064682 3.845144 22 H 5.633412 6.227991 6.257506 4.694879 4.640837 23 H 5.198396 5.569557 6.045551 4.178962 3.739223 24 H 5.883521 6.486340 6.559172 4.663511 4.375665 6 7 8 9 10 6 H 0.000000 7 C 2.849932 0.000000 8 H 3.186248 1.073289 0.000000 9 C 3.428204 1.387851 2.131049 0.000000 10 H 4.078837 2.117669 2.423268 1.071565 0.000000 11 C 2.397964 1.370443 2.090204 2.412946 3.355684 12 H 3.003004 2.137420 3.034353 2.763530 3.816461 13 C 3.627910 2.405270 3.359870 1.374134 2.118915 14 H 3.770590 2.721290 3.783123 2.132252 3.053571 15 O 4.683291 3.698017 4.555174 2.442787 2.702975 16 O 2.646478 2.383998 2.546999 3.668913 4.481253 17 C 5.284030 4.269775 4.883665 2.907652 2.606262 18 H 5.818159 4.295846 4.784660 2.932533 2.373916 19 H 4.751335 4.118655 4.595557 2.890953 2.479561 20 H 6.104537 5.306427 5.952607 3.950452 3.681049 21 C 4.057318 3.338452 3.458621 4.605932 5.431282 22 H 4.683369 3.272833 3.252412 4.510586 5.224026 23 H 4.417166 3.795738 4.170379 4.887054 5.821946 24 H 4.482717 4.199695 4.147589 5.526773 6.301875 11 12 13 14 15 11 C 0.000000 12 H 1.073872 0.000000 13 C 2.825054 2.703379 0.000000 14 H 2.655033 2.135995 1.067589 0.000000 15 O 4.200492 4.008058 1.380808 2.004681 0.000000 16 O 1.400693 2.087786 4.213651 4.017076 5.583417 17 C 5.082110 5.126912 2.435220 3.324565 1.436854 18 H 5.295759 5.400279 2.826868 3.728527 2.088264 19 H 4.969527 5.199519 2.687390 3.679175 2.089832 20 H 6.028777 5.975675 3.285290 4.022132 2.018864 21 C 2.404038 2.656183 5.117983 4.738348 6.488691 22 H 2.725053 3.027750 5.191726 4.897616 6.537939 23 H 2.672912 2.473021 5.129033 4.538945 6.446094 24 H 3.287143 3.623058 6.083476 5.732522 7.460022 16 17 18 19 20 16 O 0.000000 17 C 6.404136 0.000000 18 H 6.594892 1.082658 0.000000 19 H 6.184610 1.083389 1.764903 0.000000 20 H 7.367270 1.077897 1.764533 1.768035 0.000000 21 C 1.444082 7.408923 7.493002 7.332362 8.368262 22 H 2.090865 7.372354 7.299194 7.361706 8.365881 23 H 2.094966 7.525675 7.669660 7.563234 8.413427 24 H 2.032943 8.340517 8.445510 8.180486 9.308352 21 22 23 24 21 C 0.000000 22 H 1.083447 0.000000 23 H 1.084952 1.764921 0.000000 24 H 1.078460 1.770447 1.766804 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772663 1.760567 0.135170 2 1 0 -1.215479 2.191886 -0.742430 3 1 0 -1.424437 1.699257 0.983778 4 6 0 0.592474 1.793106 0.315938 5 1 0 1.218467 2.256842 -0.423367 6 1 0 1.015414 1.771320 1.299729 7 6 0 0.616434 -0.964401 0.607807 8 1 0 1.025357 -1.408922 1.495012 9 6 0 -0.752462 -1.020191 0.386130 10 1 0 -1.362068 -1.536941 1.099994 11 6 0 1.434728 -0.126881 -0.104281 12 1 0 1.276927 0.055289 -1.150757 13 6 0 -1.348107 -0.241921 -0.577066 14 1 0 -0.833618 0.013794 -1.476875 15 8 0 -2.709470 -0.150819 -0.789250 16 8 0 2.759534 0.039198 0.319095 17 6 0 -3.617681 -0.543609 0.252584 18 1 0 -3.623310 -1.618497 0.381931 19 1 0 -3.361736 -0.073867 1.194692 20 1 0 -4.593295 -0.214216 -0.066066 21 6 0 3.754039 -0.633208 -0.483529 22 1 0 3.630079 -1.708187 -0.429579 23 1 0 3.692606 -0.322867 -1.521332 24 1 0 4.714016 -0.352695 -0.080003 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8617955 0.6456840 0.5763288 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.5140177837 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102305477 A.U. after 11 cycles Convg = 0.2768D-08 -V/T = 2.0025 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 -0.000124392 0.000139998 0.000084438 2 1 -0.000010247 0.000074140 0.000024232 3 1 0.000052288 -0.000019108 0.000043454 4 6 -0.000164316 -0.000205394 -0.000183900 5 1 0.000053733 0.000007959 -0.000050505 6 1 0.000007172 -0.000007965 -0.000008716 7 6 0.000131286 -0.000208482 -0.000371012 8 1 0.000310910 -0.000296157 -0.000064952 9 6 -0.000182315 0.000017601 0.000231630 10 1 -0.000006577 -0.000015178 -0.000006403 11 6 -0.000680270 -0.000475667 -0.000166046 12 1 0.000134561 0.000145798 -0.000056855 13 6 -0.000041648 0.000260303 -0.000082429 14 1 0.000122619 -0.000150527 0.000037631 15 8 -0.000024448 -0.000240931 -0.000143812 16 8 0.000613987 0.000455102 0.000778327 17 6 -0.000035287 0.000224841 -0.000001859 18 1 -0.000003397 0.000028145 0.000000640 19 1 0.000202945 -0.000177307 -0.000053291 20 1 -0.000024352 -0.000031910 0.000006811 21 6 -0.000474839 0.000121824 -0.000091053 22 1 0.000177680 0.000307506 0.000124545 23 1 0.000023295 0.000064503 -0.000019582 24 1 -0.000058387 -0.000019096 -0.000031293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778327 RMS 0.000214416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001660836 RMS 0.000202591 Search for a saddle point. Step number 50 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 42 45 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06951 0.00121 0.00192 0.00228 0.00369 Eigenvalues --- 0.00596 0.01447 0.01820 0.01968 0.02080 Eigenvalues --- 0.02303 0.02424 0.02696 0.02996 0.03621 Eigenvalues --- 0.03926 0.04348 0.04708 0.05088 0.05630 Eigenvalues --- 0.05963 0.06258 0.06683 0.07170 0.07383 Eigenvalues --- 0.07744 0.08765 0.09648 0.10572 0.10867 Eigenvalues --- 0.11149 0.11360 0.12470 0.12934 0.14473 Eigenvalues --- 0.15068 0.15170 0.16170 0.17523 0.19222 Eigenvalues --- 0.19993 0.22152 0.24062 0.31403 0.35589 Eigenvalues --- 0.36018 0.37093 0.38703 0.38986 0.39524 Eigenvalues --- 0.39869 0.40004 0.40128 0.40253 0.40349 Eigenvalues --- 0.40514 0.40563 0.40667 0.40797 0.41196 Eigenvalues --- 0.42334 0.43787 0.48806 0.51688 0.52505 Eigenvalues --- 1.01687 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65695 -0.54094 0.15891 0.14736 -0.13482 D2 R3 D59 D10 D4 1 -0.12636 0.12385 -0.12384 0.11604 0.11361 RFO step: Lambda0=3.034752114D-08 Lambda=-1.83549509D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00819593 RMS(Int)= 0.00005573 Iteration 2 RMS(Cart)= 0.00007789 RMS(Int)= 0.00001951 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02853 -0.00002 0.00000 0.00004 0.00004 2.02858 R2 2.02536 -0.00004 0.00000 -0.00020 -0.00020 2.02517 R3 2.60298 -0.00014 0.00000 -0.00071 -0.00073 2.60225 R4 4.16099 -0.00004 0.00000 0.00208 0.00203 4.16303 R5 6.32170 0.00004 0.00000 0.01405 0.01404 6.33574 R6 2.02958 0.00000 0.00000 -0.00013 -0.00013 2.02945 R7 2.02403 0.00000 0.00000 0.00003 0.00003 2.02406 R8 4.04080 0.00005 0.00000 -0.00081 -0.00080 4.04000 R9 2.02822 -0.00031 0.00000 -0.00011 -0.00011 2.02811 R10 2.62266 -0.00001 0.00000 -0.00004 -0.00002 2.62264 R11 2.58976 0.00043 0.00000 0.00003 0.00005 2.58981 R12 2.02496 0.00002 0.00000 0.00012 0.00012 2.02508 R13 2.59674 -0.00001 0.00000 0.00000 0.00000 2.59674 R14 2.02932 0.00001 0.00000 -0.00001 -0.00001 2.02931 R15 2.64693 0.00075 0.00000 0.00009 0.00009 2.64701 R16 2.01745 0.00002 0.00000 0.00006 0.00006 2.01751 R17 2.60935 0.00016 0.00000 0.00008 0.00009 2.60944 R18 2.71526 -0.00008 0.00000 -0.00008 -0.00005 2.71521 R19 2.72892 0.00027 0.00000 -0.00020 -0.00020 2.72872 R20 2.04593 -0.00001 0.00000 -0.00010 -0.00010 2.04583 R21 2.04731 -0.00008 0.00000 0.00001 0.00004 2.04735 R22 2.03693 0.00000 0.00000 0.00003 0.00003 2.03696 R23 2.04742 -0.00027 0.00000 -0.00008 -0.00008 2.04734 R24 2.05026 0.00000 0.00000 0.00001 0.00001 2.05028 R25 2.03799 0.00000 0.00000 -0.00001 -0.00001 2.03799 A1 2.00362 -0.00001 0.00000 -0.00077 -0.00075 2.00288 A2 2.10207 -0.00003 0.00000 -0.00079 -0.00079 2.10128 A3 1.56396 0.00000 0.00000 0.00373 0.00374 1.56770 A4 1.73149 -0.00002 0.00000 0.01235 0.01234 1.74383 A5 2.09455 0.00003 0.00000 0.00147 0.00145 2.09600 A6 1.61597 0.00000 0.00000 -0.00473 -0.00476 1.61121 A7 0.71850 -0.00003 0.00000 -0.00722 -0.00718 0.71132 A8 1.89963 0.00003 0.00000 0.00101 0.00101 1.90064 A9 2.40152 0.00007 0.00000 -0.01039 -0.01038 2.39114 A10 0.92915 0.00004 0.00000 -0.00109 -0.00106 0.92809 A11 2.09153 -0.00007 0.00000 0.00123 0.00123 2.09276 A12 2.10762 0.00003 0.00000 -0.00069 -0.00068 2.10694 A13 1.92130 0.00019 0.00000 -0.00008 -0.00018 1.92112 A14 1.99423 0.00002 0.00000 -0.00047 -0.00047 1.99376 A15 1.59364 -0.00007 0.00000 -0.00376 -0.00371 1.58993 A16 1.57750 -0.00007 0.00000 0.00356 0.00359 1.58110 A17 2.08424 -0.00035 0.00000 -0.00025 -0.00026 2.08398 A18 2.04332 0.00020 0.00000 0.00044 0.00043 2.04375 A19 2.13001 0.00015 0.00000 -0.00027 -0.00026 2.12975 A20 2.06474 -0.00004 0.00000 -0.00030 -0.00030 2.06444 A21 2.11384 0.00008 0.00000 0.00091 0.00090 2.11474 A22 2.08690 -0.00006 0.00000 -0.00069 -0.00068 2.08621 A23 1.78384 -0.00033 0.00000 -0.00239 -0.00242 1.78142 A24 1.55210 0.00010 0.00000 0.00116 0.00116 1.55326 A25 1.77898 -0.00028 0.00000 -0.00026 -0.00024 1.77875 A26 2.12032 -0.00009 0.00000 0.00001 0.00002 2.12033 A27 2.07163 0.00061 0.00000 0.00085 0.00085 2.07248 A28 1.99700 -0.00032 0.00000 -0.00014 -0.00015 1.99686 A29 1.74677 -0.00011 0.00000 0.00183 0.00180 1.74856 A30 1.49959 0.00007 0.00000 -0.00144 -0.00144 1.49815 A31 1.82075 0.00003 0.00000 -0.00058 -0.00058 1.82018 A32 2.11479 0.00003 0.00000 0.00004 0.00003 2.11482 A33 2.18028 0.00002 0.00000 -0.00004 -0.00003 2.18025 A34 1.90690 -0.00003 0.00000 -0.00006 -0.00006 1.90684 A35 2.08716 0.00003 0.00000 0.00053 0.00054 2.08771 A36 2.01325 0.00166 0.00000 0.00114 0.00114 2.01439 A37 1.94048 -0.00001 0.00000 0.00005 0.00004 1.94052 A38 1.94193 0.00008 0.00000 0.00080 0.00082 1.94274 A39 1.84857 -0.00002 0.00000 -0.00017 -0.00018 1.84839 A40 1.90478 -0.00004 0.00000 -0.00025 -0.00025 1.90453 A41 1.91135 -0.00001 0.00000 -0.00016 -0.00016 1.91119 A42 1.91601 0.00000 0.00000 -0.00028 -0.00028 1.91573 A43 1.71650 -0.00002 0.00000 -0.00305 -0.00307 1.71342 A44 1.93427 0.00042 0.00000 0.00050 0.00050 1.93477 A45 1.93849 -0.00006 0.00000 0.00002 0.00002 1.93851 A46 1.85870 -0.00011 0.00000 -0.00029 -0.00029 1.85841 A47 1.90176 -0.00007 0.00000 -0.00002 -0.00002 1.90174 A48 1.91908 -0.00015 0.00000 -0.00017 -0.00017 1.91891 A49 1.91124 -0.00003 0.00000 -0.00006 -0.00006 1.91119 D1 0.00489 0.00002 0.00000 0.00748 0.00748 0.01237 D2 2.67862 -0.00004 0.00000 0.00753 0.00755 2.68617 D3 -1.80592 0.00002 0.00000 0.01164 0.01165 -1.79427 D4 -2.68843 0.00005 0.00000 0.00791 0.00789 -2.68055 D5 -0.01471 -0.00002 0.00000 0.00796 0.00796 -0.00675 D6 1.78394 0.00004 0.00000 0.01208 0.01206 1.79600 D7 1.76902 0.00002 0.00000 0.01244 0.01246 1.78148 D8 -1.84044 -0.00005 0.00000 0.01249 0.01253 -1.82790 D9 -0.04179 0.00002 0.00000 0.01661 0.01663 -0.02516 D10 2.74041 0.00008 0.00000 0.01536 0.01532 2.75573 D11 -0.86905 0.00002 0.00000 0.01542 0.01539 -0.85366 D12 0.92959 0.00008 0.00000 0.01953 0.01949 0.94909 D13 3.05261 -0.00004 0.00000 -0.01408 -0.01408 3.03853 D14 0.94159 -0.00008 0.00000 -0.01392 -0.01392 0.92768 D15 -0.95815 -0.00006 0.00000 -0.01350 -0.01350 -0.97165 D16 -1.22681 -0.00004 0.00000 -0.01474 -0.01473 -1.24154 D17 2.94536 -0.00008 0.00000 -0.01458 -0.01457 2.93079 D18 1.04562 -0.00007 0.00000 -0.01416 -0.01415 1.03147 D19 0.91968 -0.00001 0.00000 -0.01492 -0.01494 0.90474 D20 -1.19134 -0.00004 0.00000 -0.01477 -0.01478 -1.20611 D21 -3.09107 -0.00003 0.00000 -0.01434 -0.01436 -3.10544 D22 -1.45348 -0.00006 0.00000 -0.00121 -0.00123 -1.45471 D23 2.71869 -0.00010 0.00000 -0.00105 -0.00106 2.71763 D24 0.81895 -0.00008 0.00000 -0.00063 -0.00065 0.81831 D25 0.83238 0.00008 0.00000 -0.00337 -0.00335 0.82904 D26 2.88134 0.00010 0.00000 -0.01649 -0.01656 2.86478 D27 -1.95696 0.00003 0.00000 -0.00920 -0.00914 -1.96610 D28 -0.60830 0.00006 0.00000 0.00173 0.00175 -0.60655 D29 -0.84306 0.00011 0.00000 -0.01475 -0.01475 -0.85781 D30 1.28682 0.00000 0.00000 -0.01472 -0.01473 1.27209 D31 -2.99359 -0.00032 0.00000 -0.01463 -0.01464 -3.00823 D32 -2.98217 0.00017 0.00000 -0.01439 -0.01439 -2.99656 D33 -0.85229 0.00007 0.00000 -0.01436 -0.01437 -0.86666 D34 1.15048 -0.00026 0.00000 -0.01427 -0.01428 1.13621 D35 1.30649 0.00015 0.00000 -0.01395 -0.01395 1.29254 D36 -2.84682 0.00005 0.00000 -0.01393 -0.01392 -2.86074 D37 -0.84404 -0.00027 0.00000 -0.01383 -0.01383 -0.85787 D38 -0.03254 -0.00004 0.00000 0.00134 0.00135 -0.03119 D39 2.90705 -0.00014 0.00000 0.00079 0.00079 2.90784 D40 -2.92575 -0.00004 0.00000 0.00166 0.00169 -2.92406 D41 0.01384 -0.00015 0.00000 0.00111 0.00112 0.01496 D42 -1.87813 0.00009 0.00000 0.00279 0.00279 -1.87533 D43 2.72398 0.00020 0.00000 0.00293 0.00293 2.72692 D44 0.06039 -0.00021 0.00000 0.00125 0.00126 0.06164 D45 1.02059 0.00001 0.00000 0.00240 0.00238 1.02297 D46 -0.66049 0.00013 0.00000 0.00253 0.00252 -0.65796 D47 2.95911 -0.00028 0.00000 0.00086 0.00084 2.95995 D48 -1.02653 0.00006 0.00000 0.00246 0.00249 -1.02404 D49 0.56737 0.00009 0.00000 0.00187 0.00189 0.56925 D50 -3.04243 0.00011 0.00000 0.00168 0.00173 -3.04070 D51 1.91053 -0.00004 0.00000 0.00195 0.00196 1.91250 D52 -2.77876 -0.00002 0.00000 0.00136 0.00136 -2.77739 D53 -0.10537 0.00001 0.00000 0.00117 0.00120 -0.10416 D54 -2.50326 -0.00002 0.00000 0.00586 0.00585 -2.49741 D55 1.83873 0.00031 0.00000 0.00858 0.00859 1.84732 D56 -0.85746 -0.00012 0.00000 0.00701 0.00701 -0.85045 D57 -1.63865 0.00011 0.00000 -0.00502 -0.00499 -1.64364 D58 0.34212 0.00000 0.00000 -0.00308 -0.00308 0.33904 D59 3.06233 0.00003 0.00000 -0.00323 -0.00320 3.05912 D60 -1.24812 0.00000 0.00000 0.00564 0.00564 -1.24248 D61 0.87897 0.00000 0.00000 0.00592 0.00592 0.88489 D62 2.96021 0.00003 0.00000 0.00592 0.00592 2.96613 D63 -1.12654 0.00001 0.00000 -0.00089 -0.00089 -1.12743 D64 0.99005 0.00017 0.00000 -0.00056 -0.00056 0.98949 D65 3.06980 0.00003 0.00000 -0.00079 -0.00079 3.06901 D66 0.03731 -0.00005 0.00000 -0.00318 -0.00318 0.03413 D67 2.18500 -0.00004 0.00000 -0.00276 -0.00275 2.18225 D68 -2.00322 -0.00007 0.00000 -0.00328 -0.00328 -2.00650 Item Value Threshold Converged? Maximum Force 0.001661 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.036772 0.001800 NO RMS Displacement 0.008204 0.001200 NO Predicted change in Energy=-9.223755D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518187 2.139554 -1.407859 2 1 0 2.408351 1.826185 -0.896234 3 1 0 1.335946 1.640055 -2.338328 4 6 0 0.986495 3.389083 -1.179282 5 1 0 1.470252 4.059651 -0.493963 6 1 0 0.393347 3.876319 -1.926278 7 6 0 -1.439547 2.240960 -0.493773 8 1 0 -2.335089 2.529484 -1.010088 9 6 0 -0.917694 0.970433 -0.692591 10 1 0 -1.446506 0.299873 -1.339966 11 6 0 -0.715583 3.238404 0.105530 12 1 0 -0.054071 3.035470 0.926752 13 6 0 0.352634 0.650488 -0.277687 14 1 0 0.777299 1.095149 0.595094 15 8 0 0.989836 -0.547349 -0.534455 16 8 0 -1.217130 4.545931 0.075637 17 6 0 0.523501 -1.384497 -1.605055 18 1 0 -0.427651 -1.839704 -1.359836 19 1 0 0.421807 -0.824613 -2.526991 20 1 0 1.269749 -2.152907 -1.725702 21 6 0 -1.760933 5.029771 1.322735 22 1 0 -2.635265 4.458043 1.609863 23 1 0 -1.024979 4.971646 2.117800 24 1 0 -2.032917 6.060365 1.158509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073477 0.000000 3 H 1.071673 1.806746 0.000000 4 C 1.377051 2.131770 2.127112 0.000000 5 H 2.127035 2.455651 3.045351 1.073938 0.000000 6 H 2.133161 3.053569 2.461535 1.071087 1.801350 7 C 3.097422 3.891058 3.386270 2.770160 3.431408 8 H 3.893328 4.796646 4.003974 3.435180 4.133814 9 C 2.794990 3.440401 2.869797 3.116517 3.909604 10 H 3.489762 4.169706 3.245744 3.935547 4.833128 11 C 2.913339 3.571674 3.568744 2.137876 2.410749 12 H 2.953823 3.293808 3.813145 2.375542 2.321839 13 C 2.202979 2.447617 2.488450 2.952042 3.594194 14 H 2.377292 2.327832 3.035452 2.907629 3.233341 15 O 2.874271 2.788679 2.856306 3.988898 4.632157 16 O 3.933621 4.635263 4.559555 2.787307 2.789791 17 C 3.667045 3.789929 3.216468 4.814843 5.636453 18 H 4.429795 4.657958 4.021994 5.419652 6.257328 19 H 3.352729 3.692216 2.635495 4.459869 5.393373 20 H 4.311376 4.221090 3.842687 5.576061 6.336659 21 C 5.153845 5.706988 5.872326 4.062056 3.831720 22 H 5.633222 6.216531 6.268954 4.694587 4.630341 23 H 5.188324 5.546718 6.044050 4.173881 3.725482 24 H 5.879570 6.471098 6.566296 4.660242 4.359554 6 7 8 9 10 6 H 0.000000 7 C 2.843584 0.000000 8 H 3.177693 1.073230 0.000000 9 C 3.418331 1.387839 2.130834 0.000000 10 H 4.064454 2.117524 2.422718 1.071628 0.000000 11 C 2.401022 1.370468 2.090448 2.412786 3.355394 12 H 3.007822 2.137447 3.034866 2.762697 3.815806 13 C 3.622912 2.405869 3.360192 1.374134 2.118555 14 H 3.773545 2.722667 3.784294 2.132296 3.053233 15 O 4.675661 3.698408 4.555025 2.442814 2.702295 16 O 2.655124 2.384657 2.548469 3.669336 4.481691 17 C 5.272220 4.269946 4.883111 2.907805 2.605437 18 H 5.802397 4.292530 4.780214 2.929544 2.369863 19 H 4.739243 4.122663 4.599069 2.895078 2.482759 20 H 6.095890 5.306976 5.952457 3.950630 3.680077 21 C 4.065398 3.343719 3.467441 4.609860 5.436981 22 H 4.692034 3.281841 3.267046 4.518270 5.234980 23 H 4.423343 3.801161 4.179022 4.890758 5.827460 24 H 4.491406 4.203567 4.154665 5.529711 6.306308 11 12 13 14 15 11 C 0.000000 12 H 1.073865 0.000000 13 C 2.825819 2.702632 0.000000 14 H 2.657425 2.136824 1.067619 0.000000 15 O 4.201185 4.007674 1.380858 2.004708 0.000000 16 O 1.400739 2.087725 4.214674 4.019388 5.584300 17 C 5.082582 5.126377 2.435624 3.324713 1.436827 18 H 5.293145 5.397718 2.825057 3.726529 2.088230 19 H 4.973121 5.201446 2.690739 3.682293 2.090391 20 H 6.030024 5.975555 3.285859 4.022247 2.018722 21 C 2.404857 2.654697 5.119241 4.738494 6.490003 22 H 2.726850 3.025378 5.194984 4.897387 6.541666 23 H 2.673777 2.471849 5.129189 4.538068 6.446180 24 H 3.287491 3.622089 6.084429 5.733072 7.460900 16 17 18 19 20 16 O 0.000000 17 C 6.405037 0.000000 18 H 6.592435 1.082606 0.000000 19 H 6.188904 1.083410 1.764720 0.000000 20 H 7.369113 1.077913 1.764404 1.767889 0.000000 21 C 1.443979 7.411708 7.494232 7.338839 8.370714 22 H 2.091095 7.378941 7.304402 7.373310 8.371367 23 H 2.094895 7.527151 7.671065 7.567291 8.414127 24 H 2.032641 8.342573 8.445711 8.186055 9.310430 21 22 23 24 21 C 0.000000 22 H 1.083407 0.000000 23 H 1.084959 1.764882 0.000000 24 H 1.078457 1.770304 1.766772 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768839 1.762591 0.127754 2 1 0 -1.197750 2.194227 -0.756598 3 1 0 -1.432665 1.706789 0.967221 4 6 0 0.593680 1.788969 0.325523 5 1 0 1.231552 2.253731 -0.402803 6 1 0 1.003639 1.760462 1.314638 7 6 0 0.614681 -0.966572 0.608969 8 1 0 1.021934 -1.411974 1.496429 9 6 0 -0.754085 -1.020397 0.386081 10 1 0 -1.364956 -1.535525 1.100130 11 6 0 1.434444 -0.129568 -0.102084 12 1 0 1.276209 0.055192 -1.148034 13 6 0 -1.348778 -0.242170 -0.577739 14 1 0 -0.834467 0.011138 -1.478366 15 8 0 -2.710154 -0.148487 -0.789040 16 8 0 2.759682 0.034690 0.320805 17 6 0 -3.619030 -0.541353 0.252147 18 1 0 -3.622454 -1.615949 0.383551 19 1 0 -3.366416 -0.069434 1.194090 20 1 0 -4.594884 -0.214951 -0.068892 21 6 0 3.755090 -0.628375 -0.488258 22 1 0 3.634449 -1.704109 -0.443420 23 1 0 3.692044 -0.309388 -1.523347 24 1 0 4.714576 -0.348582 -0.083077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8622047 0.6452908 0.5762522 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.4649254167 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102317445 A.U. after 11 cycles Convg = 0.2665D-08 -V/T = 2.0025 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 0.000019348 -0.000025695 -0.000043691 2 1 0.000001728 0.000044893 0.000038988 3 1 -0.000064045 0.000008707 -0.000012192 4 6 -0.000104438 0.000047794 -0.000178569 5 1 0.000064054 -0.000044315 0.000018147 6 1 0.000013277 0.000018763 -0.000009610 7 6 0.000183419 -0.000035995 -0.000225417 8 1 0.000271301 -0.000243559 -0.000024952 9 6 0.000021173 -0.000246977 0.000071400 10 1 -0.000017837 0.000035104 0.000003844 11 6 -0.000866048 -0.000417407 -0.000120328 12 1 0.000152123 0.000144866 -0.000081623 13 6 -0.000188154 0.000278013 0.000057634 14 1 0.000125592 -0.000128775 0.000004338 15 8 -0.000042751 -0.000221316 -0.000136078 16 8 0.000602139 0.000300696 0.000618658 17 6 -0.000026235 0.000171151 -0.000007948 18 1 -0.000030186 -0.000008110 0.000019151 19 1 0.000208685 -0.000076328 0.000006726 20 1 -0.000016864 -0.000014444 0.000012650 21 6 -0.000437117 0.000107046 -0.000069604 22 1 0.000161774 0.000261168 0.000095074 23 1 0.000024155 0.000061782 -0.000018052 24 1 -0.000055092 -0.000017062 -0.000018545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866048 RMS 0.000196989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001422348 RMS 0.000169912 Search for a saddle point. Step number 51 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 42 44 45 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06935 0.00132 0.00172 0.00227 0.00298 Eigenvalues --- 0.00574 0.01446 0.01809 0.01968 0.02082 Eigenvalues --- 0.02307 0.02423 0.02696 0.02995 0.03618 Eigenvalues --- 0.03925 0.04355 0.04707 0.05095 0.05630 Eigenvalues --- 0.05967 0.06261 0.06685 0.07174 0.07383 Eigenvalues --- 0.07747 0.08757 0.09649 0.10571 0.10867 Eigenvalues --- 0.11149 0.11354 0.12469 0.12933 0.14473 Eigenvalues --- 0.15063 0.15168 0.16169 0.17526 0.19224 Eigenvalues --- 0.19987 0.22140 0.23989 0.31366 0.35597 Eigenvalues --- 0.36042 0.37095 0.38708 0.38986 0.39524 Eigenvalues --- 0.39868 0.40004 0.40129 0.40253 0.40350 Eigenvalues --- 0.40514 0.40563 0.40665 0.40797 0.41197 Eigenvalues --- 0.42322 0.43787 0.48797 0.51701 0.52512 Eigenvalues --- 1.00224 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65690 -0.54124 0.15837 0.14786 -0.13481 D2 D59 R3 D4 D10 1 -0.12770 -0.12525 0.12381 0.11260 0.11174 RFO step: Lambda0=8.561857415D-08 Lambda=-1.33086509D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00831822 RMS(Int)= 0.00004129 Iteration 2 RMS(Cart)= 0.00004779 RMS(Int)= 0.00000869 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02858 0.00001 0.00000 0.00006 0.00006 2.02864 R2 2.02517 0.00002 0.00000 0.00001 0.00001 2.02518 R3 2.60225 0.00004 0.00000 0.00021 0.00021 2.60245 R4 4.16303 0.00004 0.00000 -0.00076 -0.00077 4.16225 R5 6.33574 -0.00001 0.00000 -0.03292 -0.03293 6.30281 R6 2.02945 0.00001 0.00000 -0.00003 -0.00003 2.02942 R7 2.02406 0.00001 0.00000 0.00000 0.00000 2.02406 R8 4.04000 0.00012 0.00000 0.00061 0.00061 4.04062 R9 2.02811 -0.00028 0.00000 -0.00018 -0.00018 2.02793 R10 2.62264 0.00012 0.00000 0.00024 0.00024 2.62288 R11 2.58981 0.00025 0.00000 -0.00019 -0.00018 2.58962 R12 2.02508 -0.00002 0.00000 0.00000 0.00000 2.02509 R13 2.59674 -0.00013 0.00000 -0.00033 -0.00033 2.59641 R14 2.02931 0.00000 0.00000 -0.00006 -0.00006 2.02925 R15 2.64701 0.00055 0.00000 -0.00044 -0.00044 2.64658 R16 2.01751 0.00000 0.00000 0.00000 0.00000 2.01751 R17 2.60944 0.00013 0.00000 0.00020 0.00020 2.60964 R18 2.71521 -0.00010 0.00000 0.00005 0.00006 2.71527 R19 2.72872 0.00024 0.00000 -0.00008 -0.00008 2.72865 R20 2.04583 0.00003 0.00000 -0.00005 -0.00005 2.04578 R21 2.04735 -0.00005 0.00000 -0.00002 -0.00001 2.04734 R22 2.03696 0.00000 0.00000 0.00002 0.00002 2.03698 R23 2.04734 -0.00024 0.00000 -0.00012 -0.00012 2.04722 R24 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R25 2.03799 0.00000 0.00000 -0.00002 -0.00002 2.03797 A1 2.00288 0.00002 0.00000 0.00023 0.00023 2.00311 A2 2.10128 -0.00003 0.00000 -0.00056 -0.00057 2.10071 A3 1.56770 -0.00002 0.00000 0.00201 0.00201 1.56971 A4 1.74383 -0.00002 0.00000 0.00430 0.00429 1.74812 A5 2.09600 0.00000 0.00000 -0.00012 -0.00012 2.09588 A6 1.61121 -0.00001 0.00000 -0.00185 -0.00185 1.60936 A7 0.71132 -0.00001 0.00000 -0.00787 -0.00787 0.70345 A8 1.90064 0.00004 0.00000 0.00092 0.00092 1.90157 A9 2.39114 0.00006 0.00000 -0.00088 -0.00091 2.39023 A10 0.92809 0.00001 0.00000 0.00572 0.00571 0.93380 A11 2.09276 -0.00007 0.00000 0.00035 0.00035 2.09311 A12 2.10694 0.00002 0.00000 -0.00045 -0.00045 2.10649 A13 1.92112 0.00010 0.00000 -0.00056 -0.00059 1.92053 A14 1.99376 0.00003 0.00000 0.00030 0.00030 1.99406 A15 1.58993 -0.00003 0.00000 -0.00152 -0.00151 1.58842 A16 1.58110 -0.00004 0.00000 0.00170 0.00171 1.58281 A17 2.08398 -0.00030 0.00000 -0.00036 -0.00036 2.08362 A18 2.04375 0.00013 0.00000 0.00011 0.00011 2.04385 A19 2.12975 0.00017 0.00000 0.00023 0.00024 2.12999 A20 2.06444 -0.00006 0.00000 -0.00027 -0.00027 2.06417 A21 2.11474 0.00004 0.00000 0.00024 0.00023 2.11496 A22 2.08621 0.00000 0.00000 0.00007 0.00007 2.08629 A23 1.78142 -0.00027 0.00000 -0.00179 -0.00179 1.77963 A24 1.55326 0.00007 0.00000 -0.00054 -0.00054 1.55272 A25 1.77875 -0.00027 0.00000 -0.00058 -0.00058 1.77817 A26 2.12033 -0.00009 0.00000 0.00004 0.00004 2.12037 A27 2.07248 0.00053 0.00000 0.00099 0.00099 2.07347 A28 1.99686 -0.00026 0.00000 0.00029 0.00029 1.99715 A29 1.74856 -0.00009 0.00000 0.00050 0.00050 1.74907 A30 1.49815 0.00005 0.00000 0.00068 0.00068 1.49883 A31 1.82018 0.00003 0.00000 -0.00053 -0.00055 1.81963 A32 2.11482 0.00006 0.00000 0.00072 0.00071 2.11553 A33 2.18025 -0.00001 0.00000 -0.00034 -0.00034 2.17992 A34 1.90684 -0.00003 0.00000 -0.00061 -0.00061 1.90624 A35 2.08771 0.00002 0.00000 -0.00045 -0.00045 2.08725 A36 2.01439 0.00142 0.00000 0.00126 0.00126 2.01565 A37 1.94052 0.00000 0.00000 0.00061 0.00062 1.94114 A38 1.94274 0.00003 0.00000 -0.00087 -0.00086 1.94188 A39 1.84839 -0.00002 0.00000 -0.00003 -0.00005 1.84835 A40 1.90453 -0.00001 0.00000 0.00049 0.00048 1.90501 A41 1.91119 -0.00001 0.00000 -0.00028 -0.00028 1.91090 A42 1.91573 0.00001 0.00000 0.00006 0.00007 1.91580 A43 1.71342 0.00003 0.00000 0.00684 0.00682 1.72025 A44 1.93477 0.00034 0.00000 0.00045 0.00045 1.93522 A45 1.93851 -0.00005 0.00000 -0.00004 -0.00004 1.93847 A46 1.85841 -0.00008 0.00000 -0.00027 -0.00027 1.85814 A47 1.90174 -0.00005 0.00000 0.00011 0.00011 1.90185 A48 1.91891 -0.00013 0.00000 -0.00020 -0.00020 1.91871 A49 1.91119 -0.00003 0.00000 -0.00006 -0.00006 1.91113 D1 0.01237 0.00001 0.00000 0.00298 0.00299 0.01535 D2 2.68617 -0.00003 0.00000 0.00357 0.00357 2.68974 D3 -1.79427 0.00001 0.00000 0.00511 0.00511 -1.78916 D4 -2.68055 0.00002 0.00000 0.00409 0.00409 -2.67646 D5 -0.00675 -0.00002 0.00000 0.00467 0.00468 -0.00207 D6 1.79600 0.00002 0.00000 0.00621 0.00622 1.80222 D7 1.78148 0.00000 0.00000 0.00585 0.00585 1.78733 D8 -1.82790 -0.00004 0.00000 0.00643 0.00644 -1.82146 D9 -0.02516 0.00000 0.00000 0.00797 0.00798 -0.01718 D10 2.75573 0.00004 0.00000 0.01567 0.01566 2.77139 D11 -0.85366 0.00001 0.00000 0.01626 0.01625 -0.83741 D12 0.94909 0.00004 0.00000 0.01780 0.01779 0.96687 D13 3.03853 0.00000 0.00000 -0.00632 -0.00632 3.03221 D14 0.92768 -0.00007 0.00000 -0.00717 -0.00717 0.92051 D15 -0.97165 -0.00005 0.00000 -0.00670 -0.00671 -0.97835 D16 -1.24154 0.00002 0.00000 -0.00603 -0.00603 -1.24757 D17 2.93079 -0.00005 0.00000 -0.00688 -0.00688 2.92391 D18 1.03147 -0.00003 0.00000 -0.00641 -0.00642 1.02505 D19 0.90474 0.00002 0.00000 -0.00672 -0.00672 0.89801 D20 -1.20611 -0.00004 0.00000 -0.00757 -0.00757 -1.21368 D21 -3.10544 -0.00002 0.00000 -0.00710 -0.00710 -3.11254 D22 -1.45471 -0.00002 0.00000 -0.00341 -0.00342 -1.45813 D23 2.71763 -0.00009 0.00000 -0.00426 -0.00427 2.71336 D24 0.81831 -0.00007 0.00000 -0.00379 -0.00380 0.81450 D25 0.82904 0.00005 0.00000 0.00803 0.00804 0.83708 D26 2.86478 0.00012 0.00000 0.00622 0.00623 2.87100 D27 -1.96610 0.00003 0.00000 -0.00247 -0.00246 -1.96856 D28 -0.60655 0.00005 0.00000 0.00722 0.00721 -0.59935 D29 -0.85781 0.00013 0.00000 -0.00702 -0.00702 -0.86483 D30 1.27209 0.00002 0.00000 -0.00731 -0.00731 1.26478 D31 -3.00823 -0.00024 0.00000 -0.00718 -0.00718 -3.01541 D32 -2.99656 0.00018 0.00000 -0.00659 -0.00659 -3.00315 D33 -0.86666 0.00008 0.00000 -0.00688 -0.00688 -0.87354 D34 1.13621 -0.00018 0.00000 -0.00675 -0.00675 1.12946 D35 1.29254 0.00016 0.00000 -0.00690 -0.00690 1.28564 D36 -2.86074 0.00006 0.00000 -0.00720 -0.00719 -2.86794 D37 -0.85787 -0.00021 0.00000 -0.00706 -0.00706 -0.86494 D38 -0.03119 -0.00003 0.00000 0.00088 0.00089 -0.03030 D39 2.90784 -0.00010 0.00000 0.00108 0.00108 2.90891 D40 -2.92406 -0.00004 0.00000 0.00096 0.00096 -2.92310 D41 0.01496 -0.00011 0.00000 0.00115 0.00116 0.01612 D42 -1.87533 0.00007 0.00000 0.00099 0.00099 -1.87434 D43 2.72692 0.00019 0.00000 0.00277 0.00278 2.72969 D44 0.06164 -0.00021 0.00000 -0.00048 -0.00048 0.06117 D45 1.02297 0.00002 0.00000 0.00085 0.00085 1.02382 D46 -0.65796 0.00014 0.00000 0.00264 0.00264 -0.65533 D47 2.95995 -0.00025 0.00000 -0.00061 -0.00062 2.95933 D48 -1.02404 0.00003 0.00000 0.00024 0.00025 -1.02379 D49 0.56925 0.00005 0.00000 0.00149 0.00149 0.57075 D50 -3.04070 0.00008 0.00000 0.00070 0.00072 -3.03998 D51 1.91250 -0.00004 0.00000 0.00040 0.00040 1.91290 D52 -2.77739 -0.00003 0.00000 0.00165 0.00165 -2.77575 D53 -0.10416 0.00000 0.00000 0.00086 0.00087 -0.10329 D54 -2.49741 -0.00002 0.00000 0.00580 0.00580 -2.49161 D55 1.84732 0.00026 0.00000 0.00794 0.00794 1.85526 D56 -0.85045 -0.00013 0.00000 0.00499 0.00499 -0.84546 D57 -1.64364 0.00009 0.00000 0.01216 0.01215 -1.63149 D58 0.33904 -0.00001 0.00000 0.01217 0.01216 0.35120 D59 3.05912 0.00003 0.00000 0.01176 0.01176 3.07089 D60 -1.24248 -0.00001 0.00000 0.00100 0.00098 -1.24150 D61 0.88489 0.00000 0.00000 0.00146 0.00143 0.88632 D62 2.96613 0.00001 0.00000 0.00103 0.00101 2.96715 D63 -1.12743 0.00002 0.00000 0.00176 0.00176 -1.12567 D64 0.98949 0.00015 0.00000 0.00218 0.00218 0.99167 D65 3.06901 0.00004 0.00000 0.00192 0.00192 3.07092 D66 0.03413 -0.00004 0.00000 -0.00349 -0.00351 0.03062 D67 2.18225 -0.00003 0.00000 -0.00295 -0.00297 2.17928 D68 -2.00650 -0.00004 0.00000 -0.00296 -0.00298 -2.00948 Item Value Threshold Converged? Maximum Force 0.001422 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.039331 0.001800 NO RMS Displacement 0.008323 0.001200 NO Predicted change in Energy=-6.636018D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516229 2.135571 -1.402009 2 1 0 2.405484 1.827862 -0.885325 3 1 0 1.339317 1.631123 -2.330840 4 6 0 0.980394 3.384987 -1.181986 5 1 0 1.461237 4.061787 -0.500782 6 1 0 0.385905 3.864853 -1.932681 7 6 0 -1.443253 2.238329 -0.492155 8 1 0 -2.338712 2.525891 -1.008956 9 6 0 -0.921159 0.967575 -0.689782 10 1 0 -1.449566 0.296844 -1.337311 11 6 0 -0.719761 3.236568 0.106171 12 1 0 -0.056469 3.034370 0.926096 13 6 0 0.348507 0.647564 -0.273482 14 1 0 0.772500 1.091085 0.600206 15 8 0 0.985687 -0.550453 -0.530033 16 8 0 -1.220211 4.544237 0.074957 17 6 0 0.529255 -1.379571 -1.611142 18 1 0 -0.426347 -1.833090 -1.380650 19 1 0 0.441314 -0.813202 -2.530522 20 1 0 1.274194 -2.149944 -1.727380 21 6 0 -1.755184 5.034780 1.323208 22 1 0 -2.627266 4.464736 1.620116 23 1 0 -1.013374 4.981578 2.113160 24 1 0 -2.028683 6.064313 1.154955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073510 0.000000 3 H 1.071678 1.806912 0.000000 4 C 1.377159 2.131555 2.127141 0.000000 5 H 2.127331 2.455585 3.045013 1.073921 0.000000 6 H 2.132993 3.053684 2.461113 1.071089 1.801515 7 C 3.097890 3.890481 3.390009 2.768530 3.429451 8 H 3.894536 4.796866 4.009475 3.432849 4.129992 9 C 2.795056 3.441640 2.871083 3.114811 3.909690 10 H 3.490135 4.172496 3.247348 3.932615 4.831910 11 C 2.913151 3.568568 3.571594 2.138202 2.409592 12 H 2.949794 3.286050 3.811161 2.375295 2.322714 13 C 2.202569 2.449206 2.486325 2.952650 3.598159 14 H 2.377593 2.327290 3.033801 2.912287 3.242160 15 O 2.873420 2.792568 2.850829 3.989080 4.636783 16 O 3.933345 4.631037 4.563472 2.786832 2.784672 17 C 3.657059 3.786116 3.199757 4.805072 5.631151 18 H 4.418634 4.654802 4.002649 5.408023 6.251937 19 H 3.335303 3.679654 2.611705 4.442290 5.378253 20 H 4.304660 4.220405 3.829474 5.569492 6.334440 21 C 5.151151 5.698518 5.874767 4.059705 3.823483 22 H 5.632654 6.209583 6.274807 4.693916 4.623466 23 H 5.182187 5.534025 6.042338 4.169197 3.715160 24 H 5.877029 6.463134 6.568665 4.657749 4.350991 6 7 8 9 10 6 H 0.000000 7 C 2.840161 0.000000 8 H 3.173268 1.073137 0.000000 9 C 3.412834 1.387968 2.130652 0.000000 10 H 4.056366 2.117473 2.422199 1.071629 0.000000 11 C 2.402947 1.370370 2.090352 2.412971 3.355329 12 H 3.009651 2.137354 3.035063 2.762316 3.815466 13 C 3.620122 2.405983 3.360086 1.373959 2.118443 14 H 3.776077 2.723780 3.785196 2.132557 3.053255 15 O 4.671411 3.698444 4.554655 2.442537 2.701863 16 O 2.659282 2.385074 2.549438 3.669710 4.481903 17 C 5.256227 4.269909 4.882673 2.908900 2.607889 18 H 5.781959 4.289519 4.774516 2.926749 2.363361 19 H 4.716427 4.125333 4.603613 2.901004 2.496274 20 H 6.083502 5.307282 5.952534 3.951596 3.682091 21 C 4.068636 3.348579 3.474769 4.614096 5.442408 22 H 4.696959 3.289447 3.279391 4.525104 5.244490 23 H 4.424238 3.807608 4.187425 4.896653 5.834617 24 H 4.494591 4.206406 4.159214 5.532305 6.309553 11 12 13 14 15 11 C 0.000000 12 H 1.073833 0.000000 13 C 2.826354 2.701821 0.000000 14 H 2.659701 2.137697 1.067620 0.000000 15 O 4.201766 4.007163 1.380964 2.004379 0.000000 16 O 1.400508 2.087685 4.215014 4.021323 5.584610 17 C 5.081136 5.124795 2.435422 3.324661 1.436859 18 H 5.291329 5.399079 2.824865 3.729855 2.088671 19 H 4.969998 5.196133 2.690107 3.679327 2.089816 20 H 6.029286 5.974003 3.285844 4.021645 2.018725 21 C 2.405586 2.654237 5.120801 4.739689 6.491664 22 H 2.727453 3.022682 5.197282 4.896953 6.544363 23 H 2.675682 2.473138 5.131711 4.540299 6.448727 24 H 3.287760 3.622507 6.085444 5.734751 7.461952 16 17 18 19 20 16 O 0.000000 17 C 6.402739 0.000000 18 H 6.589333 1.082581 0.000000 19 H 6.184767 1.083405 1.764997 0.000000 20 H 7.367669 1.077924 1.764216 1.767938 0.000000 21 C 1.443939 7.414376 7.499619 7.339941 8.372783 22 H 2.091325 7.386513 7.315138 7.382453 8.377417 23 H 2.094832 7.530893 7.680560 7.566993 8.416729 24 H 2.032401 8.343006 8.447824 8.184365 9.310793 21 22 23 24 21 C 0.000000 22 H 1.083343 0.000000 23 H 1.084960 1.764898 0.000000 24 H 1.078447 1.770119 1.766727 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770016 1.759020 0.122888 2 1 0 -1.191985 2.190583 -0.764872 3 1 0 -1.439677 1.704890 0.957824 4 6 0 0.591197 1.784958 0.330233 5 1 0 1.234399 2.251461 -0.392244 6 1 0 0.993819 1.753443 1.322268 7 6 0 0.614281 -0.969395 0.609093 8 1 0 1.020440 -1.414905 1.496887 9 6 0 -0.754372 -1.023691 0.384831 10 1 0 -1.365613 -1.538552 1.098758 11 6 0 1.434609 -0.132035 -0.100699 12 1 0 1.276138 0.054913 -1.146191 13 6 0 -1.348439 -0.246623 -0.580059 14 1 0 -0.834548 0.005349 -1.481301 15 8 0 -2.709885 -0.153280 -0.791749 16 8 0 2.759120 0.033818 0.323077 17 6 0 -3.618308 -0.530898 0.255502 18 1 0 -3.623066 -1.603480 0.402221 19 1 0 -3.364057 -0.045483 1.190112 20 1 0 -4.594115 -0.208064 -0.069305 21 6 0 3.757987 -0.619256 -0.489768 22 1 0 3.641162 -1.695699 -0.454363 23 1 0 3.695849 -0.291551 -1.522186 24 1 0 4.715741 -0.339700 -0.080373 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8676404 0.6449944 0.5764842 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.5002288226 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102325939 A.U. after 10 cycles Convg = 0.7634D-08 -V/T = 2.0025 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 -0.000002600 0.000171513 -0.000102394 2 1 0.000004339 0.000019120 0.000001906 3 1 -0.000044795 0.000014597 0.000015500 4 6 0.000018994 -0.000115895 -0.000148926 5 1 0.000029716 -0.000053242 0.000029744 6 1 0.000033492 0.000059258 0.000009323 7 6 0.000106775 -0.000107081 -0.000226323 8 1 0.000207583 -0.000192210 -0.000034495 9 6 -0.000116983 -0.000093026 0.000112267 10 1 0.000009271 0.000027713 -0.000016363 11 6 -0.000634062 -0.000431420 -0.000119637 12 1 0.000115339 0.000157400 -0.000037417 13 6 -0.000031376 0.000172296 0.000073605 14 1 0.000061425 -0.000062490 0.000024949 15 8 -0.000035055 -0.000244233 -0.000138568 16 8 0.000447565 0.000301134 0.000529297 17 6 0.000020534 0.000174564 0.000021898 18 1 -0.000019320 -0.000000112 0.000022156 19 1 0.000102777 -0.000130451 -0.000002208 20 1 -0.000009949 -0.000008382 0.000002215 21 6 -0.000370039 0.000093711 -0.000065038 22 1 0.000132831 0.000211849 0.000077040 23 1 0.000017525 0.000045839 -0.000014847 24 1 -0.000043986 -0.000010451 -0.000013684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634062 RMS 0.000162457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001181179 RMS 0.000140260 Search for a saddle point. Step number 52 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 42 44 45 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06924 0.00150 0.00178 0.00219 0.00266 Eigenvalues --- 0.00559 0.01446 0.01801 0.01969 0.02083 Eigenvalues --- 0.02309 0.02422 0.02698 0.02996 0.03617 Eigenvalues --- 0.03926 0.04361 0.04707 0.05102 0.05634 Eigenvalues --- 0.05967 0.06264 0.06690 0.07176 0.07385 Eigenvalues --- 0.07746 0.08754 0.09650 0.10571 0.10867 Eigenvalues --- 0.11148 0.11356 0.12470 0.12934 0.14478 Eigenvalues --- 0.15064 0.15170 0.16169 0.17526 0.19254 Eigenvalues --- 0.19983 0.22132 0.23948 0.31348 0.35634 Eigenvalues --- 0.36063 0.37107 0.38714 0.38986 0.39524 Eigenvalues --- 0.39868 0.40004 0.40130 0.40253 0.40350 Eigenvalues --- 0.40514 0.40563 0.40664 0.40797 0.41200 Eigenvalues --- 0.42316 0.43789 0.48792 0.51710 0.52517 Eigenvalues --- 0.99568 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65718 -0.54112 0.15793 0.14799 -0.13568 D59 D2 R3 D4 D10 1 -0.12963 -0.12885 0.12392 0.11144 0.10617 RFO step: Lambda0=1.592588652D-07 Lambda=-6.78205991D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00356024 RMS(Int)= 0.00001735 Iteration 2 RMS(Cart)= 0.00001849 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02864 0.00000 0.00000 0.00000 0.00000 2.02864 R2 2.02518 -0.00001 0.00000 -0.00001 -0.00001 2.02516 R3 2.60245 -0.00008 0.00000 0.00000 0.00000 2.60245 R4 4.16225 0.00006 0.00000 -0.00164 -0.00164 4.16062 R5 6.30281 0.00005 0.00000 -0.01438 -0.01438 6.28843 R6 2.02942 0.00000 0.00000 0.00001 0.00001 2.02942 R7 2.02406 0.00000 0.00000 -0.00002 -0.00002 2.02404 R8 4.04062 0.00015 0.00000 0.00083 0.00083 4.04145 R9 2.02793 -0.00021 0.00000 -0.00007 -0.00007 2.02786 R10 2.62288 0.00002 0.00000 -0.00015 -0.00015 2.62273 R11 2.58962 0.00024 0.00000 -0.00004 -0.00004 2.58959 R12 2.02509 -0.00001 0.00000 -0.00002 -0.00002 2.02506 R13 2.59641 0.00000 0.00000 0.00026 0.00025 2.59666 R14 2.02925 0.00001 0.00000 -0.00001 -0.00001 2.02924 R15 2.64658 0.00052 0.00000 0.00013 0.00013 2.64671 R16 2.01751 0.00002 0.00000 0.00007 0.00007 2.01758 R17 2.60964 0.00015 0.00000 0.00045 0.00044 2.61008 R18 2.71527 -0.00011 0.00000 -0.00024 -0.00024 2.71503 R19 2.72865 0.00020 0.00000 -0.00008 -0.00008 2.72857 R20 2.04578 0.00002 0.00000 -0.00002 -0.00002 2.04576 R21 2.04734 -0.00004 0.00000 -0.00005 -0.00005 2.04729 R22 2.03698 0.00000 0.00000 0.00002 0.00002 2.03700 R23 2.04722 -0.00020 0.00000 -0.00009 -0.00009 2.04713 R24 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R25 2.03797 0.00000 0.00000 0.00000 0.00000 2.03797 A1 2.00311 0.00001 0.00000 0.00008 0.00008 2.00319 A2 2.10071 -0.00001 0.00000 0.00005 0.00005 2.10076 A3 1.56971 -0.00002 0.00000 0.00024 0.00025 1.56996 A4 1.74812 -0.00003 0.00000 -0.00372 -0.00374 1.74439 A5 2.09588 0.00000 0.00000 -0.00044 -0.00044 2.09545 A6 1.60936 0.00000 0.00000 0.00066 0.00066 1.61002 A7 0.70345 0.00000 0.00000 -0.00144 -0.00142 0.70203 A8 1.90157 0.00003 0.00000 -0.00013 -0.00014 1.90143 A9 2.39023 0.00005 0.00000 0.00490 0.00490 2.39513 A10 0.93380 0.00001 0.00000 0.00373 0.00373 0.93752 A11 2.09311 -0.00006 0.00000 -0.00007 -0.00007 2.09304 A12 2.10649 0.00003 0.00000 0.00022 0.00022 2.10672 A13 1.92053 0.00010 0.00000 0.00011 0.00011 1.92064 A14 1.99406 0.00001 0.00000 -0.00010 -0.00010 1.99396 A15 1.58842 -0.00002 0.00000 0.00044 0.00044 1.58885 A16 1.58281 -0.00006 0.00000 -0.00069 -0.00069 1.58212 A17 2.08362 -0.00023 0.00000 -0.00011 -0.00011 2.08351 A18 2.04385 0.00013 0.00000 0.00035 0.00035 2.04421 A19 2.12999 0.00010 0.00000 -0.00023 -0.00022 2.12976 A20 2.06417 -0.00004 0.00000 -0.00005 -0.00005 2.06412 A21 2.11496 0.00005 0.00000 0.00009 0.00008 2.11505 A22 2.08629 -0.00003 0.00000 -0.00019 -0.00019 2.08610 A23 1.77963 -0.00021 0.00000 -0.00068 -0.00068 1.77895 A24 1.55272 0.00006 0.00000 -0.00007 -0.00007 1.55265 A25 1.77817 -0.00020 0.00000 -0.00045 -0.00045 1.77772 A26 2.12037 -0.00005 0.00000 0.00023 0.00024 2.12061 A27 2.07347 0.00041 0.00000 0.00054 0.00054 2.07401 A28 1.99715 -0.00022 0.00000 -0.00024 -0.00024 1.99691 A29 1.74907 -0.00008 0.00000 -0.00036 -0.00036 1.74871 A30 1.49883 0.00005 0.00000 0.00115 0.00115 1.49998 A31 1.81963 0.00003 0.00000 0.00016 0.00015 1.81978 A32 2.11553 0.00003 0.00000 -0.00003 -0.00003 2.11550 A33 2.17992 -0.00001 0.00000 -0.00022 -0.00023 2.17969 A34 1.90624 -0.00001 0.00000 -0.00007 -0.00007 1.90617 A35 2.08725 0.00001 0.00000 -0.00002 -0.00003 2.08723 A36 2.01565 0.00118 0.00000 0.00093 0.00093 2.01658 A37 1.94114 -0.00002 0.00000 0.00052 0.00053 1.94167 A38 1.94188 0.00005 0.00000 -0.00023 -0.00024 1.94164 A39 1.84835 -0.00002 0.00000 -0.00023 -0.00023 1.84812 A40 1.90501 -0.00001 0.00000 0.00034 0.00033 1.90534 A41 1.91090 0.00000 0.00000 -0.00026 -0.00026 1.91065 A42 1.91580 0.00000 0.00000 -0.00017 -0.00016 1.91564 A43 1.72025 0.00000 0.00000 0.00297 0.00295 1.72319 A44 1.93522 0.00028 0.00000 0.00037 0.00037 1.93559 A45 1.93847 -0.00004 0.00000 -0.00001 -0.00001 1.93846 A46 1.85814 -0.00006 0.00000 -0.00020 -0.00020 1.85794 A47 1.90185 -0.00005 0.00000 0.00002 0.00002 1.90187 A48 1.91871 -0.00010 0.00000 -0.00015 -0.00015 1.91856 A49 1.91113 -0.00002 0.00000 -0.00004 -0.00004 1.91109 D1 0.01535 0.00000 0.00000 -0.00127 -0.00127 0.01408 D2 2.68974 -0.00003 0.00000 -0.00117 -0.00117 2.68857 D3 -1.78916 -0.00001 0.00000 -0.00185 -0.00186 -1.79102 D4 -2.67646 0.00001 0.00000 -0.00051 -0.00051 -2.67697 D5 -0.00207 -0.00002 0.00000 -0.00040 -0.00041 -0.00248 D6 1.80222 0.00000 0.00000 -0.00109 -0.00110 1.80112 D7 1.78733 -0.00001 0.00000 -0.00103 -0.00103 1.78631 D8 -1.82146 -0.00004 0.00000 -0.00093 -0.00092 -1.82239 D9 -0.01718 -0.00003 0.00000 -0.00162 -0.00161 -0.01879 D10 2.77139 0.00001 0.00000 0.00295 0.00294 2.77433 D11 -0.83741 -0.00002 0.00000 0.00305 0.00305 -0.83436 D12 0.96687 0.00000 0.00000 0.00236 0.00236 0.96923 D13 3.03221 0.00001 0.00000 0.00179 0.00178 3.03399 D14 0.92051 -0.00003 0.00000 0.00164 0.00164 0.92214 D15 -0.97835 -0.00004 0.00000 0.00143 0.00143 -0.97693 D16 -1.24757 0.00001 0.00000 0.00189 0.00189 -1.24569 D17 2.92391 -0.00003 0.00000 0.00174 0.00174 2.92565 D18 1.02505 -0.00003 0.00000 0.00154 0.00153 1.02658 D19 0.89801 0.00003 0.00000 0.00166 0.00166 0.89968 D20 -1.21368 -0.00001 0.00000 0.00151 0.00151 -1.21217 D21 -3.11254 -0.00002 0.00000 0.00130 0.00130 -3.11124 D22 -1.45813 -0.00001 0.00000 -0.00370 -0.00370 -1.46183 D23 2.71336 -0.00005 0.00000 -0.00385 -0.00385 2.70951 D24 0.81450 -0.00006 0.00000 -0.00406 -0.00406 0.81044 D25 0.83708 0.00003 0.00000 0.01320 0.01319 0.85027 D26 2.87100 0.00007 0.00000 0.01847 0.01848 2.88948 D27 -1.96856 0.00002 0.00000 0.00933 0.00932 -1.95924 D28 -0.59935 0.00003 0.00000 0.00897 0.00897 -0.59038 D29 -0.86483 0.00009 0.00000 0.00088 0.00088 -0.86396 D30 1.26478 0.00003 0.00000 0.00103 0.00103 1.26580 D31 -3.01541 -0.00019 0.00000 0.00073 0.00073 -3.01468 D32 -3.00315 0.00014 0.00000 0.00074 0.00073 -3.00242 D33 -0.87354 0.00008 0.00000 0.00089 0.00089 -0.87265 D34 1.12946 -0.00014 0.00000 0.00059 0.00059 1.13005 D35 1.28564 0.00013 0.00000 0.00084 0.00084 1.28648 D36 -2.86794 0.00007 0.00000 0.00099 0.00099 -2.86694 D37 -0.86494 -0.00015 0.00000 0.00070 0.00070 -0.86424 D38 -0.03030 -0.00002 0.00000 -0.00003 -0.00003 -0.03033 D39 2.90891 -0.00010 0.00000 -0.00092 -0.00092 2.90799 D40 -2.92310 -0.00003 0.00000 -0.00018 -0.00018 -2.92327 D41 0.01612 -0.00011 0.00000 -0.00107 -0.00107 0.01505 D42 -1.87434 0.00006 0.00000 0.00048 0.00048 -1.87387 D43 2.72969 0.00013 0.00000 0.00093 0.00093 2.73062 D44 0.06117 -0.00015 0.00000 -0.00030 -0.00030 0.06087 D45 1.02382 0.00002 0.00000 0.00056 0.00056 1.02438 D46 -0.65533 0.00009 0.00000 0.00102 0.00101 -0.65431 D47 2.95933 -0.00019 0.00000 -0.00021 -0.00021 2.95912 D48 -1.02379 0.00003 0.00000 -0.00041 -0.00041 -1.02420 D49 0.57075 0.00005 0.00000 0.00073 0.00073 0.57148 D50 -3.03998 0.00008 0.00000 -0.00019 -0.00018 -3.04016 D51 1.91290 -0.00005 0.00000 -0.00129 -0.00129 1.91160 D52 -2.77575 -0.00003 0.00000 -0.00016 -0.00016 -2.77590 D53 -0.10329 0.00000 0.00000 -0.00107 -0.00107 -0.10436 D54 -2.49161 -0.00003 0.00000 0.00000 0.00000 -2.49161 D55 1.85526 0.00018 0.00000 0.00089 0.00089 1.85615 D56 -0.84546 -0.00011 0.00000 -0.00035 -0.00035 -0.84582 D57 -1.63149 0.00007 0.00000 0.00549 0.00549 -1.62600 D58 0.35120 -0.00002 0.00000 0.00501 0.00501 0.35621 D59 3.07089 0.00001 0.00000 0.00420 0.00420 3.07509 D60 -1.24150 -0.00002 0.00000 0.00681 0.00680 -1.23470 D61 0.88632 -0.00001 0.00000 0.00744 0.00743 0.89375 D62 2.96715 0.00000 0.00000 0.00698 0.00697 2.97411 D63 -1.12567 0.00001 0.00000 0.00289 0.00289 -1.12278 D64 0.99167 0.00012 0.00000 0.00316 0.00316 0.99482 D65 3.07092 0.00002 0.00000 0.00298 0.00298 3.07391 D66 0.03062 -0.00003 0.00000 -0.00743 -0.00745 0.02318 D67 2.17928 -0.00003 0.00000 -0.00669 -0.00671 2.17257 D68 -2.00948 -0.00004 0.00000 -0.00690 -0.00692 -2.01639 Item Value Threshold Converged? Maximum Force 0.001181 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.025932 0.001800 NO RMS Displacement 0.003562 0.001200 NO Predicted change in Energy=-3.316155D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514098 2.133756 -1.402899 2 1 0 2.404330 1.825660 -0.888131 3 1 0 1.335250 1.629907 -2.331677 4 6 0 0.979336 3.383460 -1.181906 5 1 0 1.461393 4.059653 -0.500951 6 1 0 0.384302 3.864126 -1.931637 7 6 0 -1.444086 2.237637 -0.491211 8 1 0 -2.339332 2.524906 -1.008466 9 6 0 -0.921918 0.966907 -0.688249 10 1 0 -1.450110 0.296002 -1.335753 11 6 0 -0.720674 3.235819 0.107263 12 1 0 -0.057036 3.033728 0.926924 13 6 0 0.348102 0.647224 -0.272336 14 1 0 0.772228 1.090856 0.601276 15 8 0 0.985033 -0.551280 -0.528487 16 8 0 -1.220151 4.543929 0.075767 17 6 0 0.531741 -1.378061 -1.612537 18 1 0 -0.428390 -1.825746 -1.389630 19 1 0 0.455037 -0.811606 -2.532840 20 1 0 1.272779 -2.153134 -1.722398 21 6 0 -1.754621 5.036462 1.323401 22 1 0 -2.625554 4.466038 1.622760 23 1 0 -1.011870 4.986391 2.112674 24 1 0 -2.029846 6.065162 1.152875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073509 0.000000 3 H 1.071671 1.806952 0.000000 4 C 1.377159 2.131584 2.126874 0.000000 5 H 2.127291 2.455558 3.044853 1.073925 0.000000 6 H 2.133116 3.053647 2.460907 1.071075 1.801449 7 C 3.097228 3.890704 3.388415 2.768203 3.429526 8 H 3.893263 4.796431 4.006802 3.432310 4.130197 9 C 2.794000 3.441123 2.869709 3.114192 3.909006 10 H 3.488320 4.170962 3.244903 3.931701 4.831026 11 C 2.913647 3.570015 3.571302 2.138641 2.410403 12 H 2.950676 3.288187 3.811516 2.375614 2.323140 13 C 2.201703 2.448670 2.486164 2.951739 3.596714 14 H 2.377967 2.328524 3.034762 2.911814 3.240927 15 O 2.872964 2.791700 2.851617 3.988630 4.635556 16 O 3.933383 4.631948 4.562606 2.786785 2.785284 17 C 3.652648 3.780897 3.195413 4.801861 5.627487 18 H 4.410339 4.648501 3.992420 5.400062 6.244914 19 H 3.327692 3.668785 2.603119 4.438298 5.373127 20 H 4.305548 4.219859 3.832300 5.570647 6.334527 21 C 5.151984 5.700613 5.874650 4.059987 3.824286 22 H 5.633016 6.210950 6.274486 4.693970 4.623682 23 H 5.184331 5.537641 6.043774 4.169957 3.715765 24 H 5.877710 6.465369 6.567911 4.658101 4.352696 6 7 8 9 10 6 H 0.000000 7 C 2.839594 0.000000 8 H 3.172370 1.073099 0.000000 9 C 3.412638 1.387890 2.130485 0.000000 10 H 4.056063 2.117364 2.421951 1.071617 0.000000 11 C 2.402676 1.370351 2.090526 2.412736 3.355129 12 H 3.009271 2.137470 3.035377 2.761983 3.815168 13 C 3.619813 2.406088 3.360042 1.374092 2.118438 14 H 3.775865 2.724093 3.785443 2.132690 3.053304 15 O 4.671778 3.698657 4.554636 2.442719 2.701757 16 O 2.658208 2.385497 2.550408 3.669843 4.482204 17 C 5.253959 4.270191 4.882736 2.909692 2.608990 18 H 5.773117 4.283675 4.767091 2.921372 2.355553 19 H 4.714755 4.131924 4.611348 2.908888 2.507867 20 H 6.086098 5.308112 5.953244 3.952318 3.682647 21 C 4.067510 3.350026 3.476695 4.615345 5.443876 22 H 4.696303 3.290974 3.282265 4.526262 5.246300 23 H 4.423259 3.810863 4.190772 4.899949 5.838103 24 H 4.492982 4.206672 4.159398 5.532580 6.309720 11 12 13 14 15 11 C 0.000000 12 H 1.073826 0.000000 13 C 2.826164 2.701438 0.000000 14 H 2.659637 2.137399 1.067657 0.000000 15 O 4.201872 4.007045 1.381197 2.004561 0.000000 16 O 1.400579 2.087585 4.214843 4.021125 5.584721 17 C 5.080761 5.124393 2.435496 3.324809 1.436734 18 H 5.286355 5.396185 2.822563 3.729847 2.088922 19 H 4.973337 5.197959 2.692489 3.680035 2.089520 20 H 6.030118 5.974183 3.286291 4.021628 2.018454 21 C 2.406316 2.655171 5.121839 4.740700 6.492923 22 H 2.727405 3.022082 5.197822 4.896958 6.545050 23 H 2.677867 2.476005 5.134799 4.543403 6.452065 24 H 3.288225 3.623897 6.086043 5.735817 7.462827 16 17 18 19 20 16 O 0.000000 17 C 6.402301 0.000000 18 H 6.583846 1.082571 0.000000 19 H 6.188121 1.083380 1.765177 0.000000 20 H 7.368769 1.077936 1.764057 1.767828 0.000000 21 C 1.443897 7.415746 7.497288 7.345276 8.374505 22 H 2.091510 7.388446 7.313587 7.390032 8.378575 23 H 2.094789 7.534333 7.681912 7.572937 8.420226 24 H 2.032220 8.343309 8.443662 8.188350 9.312085 21 22 23 24 21 C 0.000000 22 H 1.083293 0.000000 23 H 1.084959 1.764867 0.000000 24 H 1.078449 1.769988 1.766702 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771582 1.757100 0.123327 2 1 0 -1.194862 2.189219 -0.763538 3 1 0 -1.440070 1.702027 0.959132 4 6 0 0.589794 1.784219 0.329454 5 1 0 1.231894 2.251200 -0.393699 6 1 0 0.993547 1.753080 1.321027 7 6 0 0.614479 -0.969669 0.609521 8 1 0 1.020220 -1.414242 1.497930 9 6 0 -0.753971 -1.024596 0.384652 10 1 0 -1.365350 -1.539009 1.098765 11 6 0 1.434665 -0.132748 -0.100916 12 1 0 1.276113 0.053841 -1.146453 13 6 0 -1.348117 -0.247794 -0.580593 14 1 0 -0.834199 0.003853 -1.481955 15 8 0 -2.709798 -0.155499 -0.792755 16 8 0 2.759078 0.034838 0.322719 17 6 0 -3.618092 -0.527969 0.256279 18 1 0 -3.618154 -1.599095 0.413277 19 1 0 -3.368092 -0.032118 1.186518 20 1 0 -4.594856 -0.213077 -0.073450 21 6 0 3.759572 -0.617062 -0.488993 22 1 0 3.643027 -1.693549 -0.455564 23 1 0 3.699671 -0.287722 -1.521022 24 1 0 4.716390 -0.338007 -0.077073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8700583 0.6448444 0.5764972 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.5075089952 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102330610 A.U. after 10 cycles Convg = 0.6628D-08 -V/T = 2.0025 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 -0.000015187 0.000110677 -0.000087977 2 1 -0.000003471 0.000014311 0.000014075 3 1 -0.000012998 0.000004621 0.000007679 4 6 -0.000039033 -0.000017763 -0.000070108 5 1 0.000031669 -0.000051545 0.000033465 6 1 0.000041756 0.000050171 -0.000006200 7 6 0.000087891 -0.000136122 -0.000152061 8 1 0.000179508 -0.000160877 -0.000020041 9 6 -0.000062417 -0.000128686 0.000058805 10 1 0.000001819 0.000026322 -0.000022822 11 6 -0.000485888 -0.000229950 -0.000103539 12 1 0.000090704 0.000116226 -0.000027459 13 6 -0.000016751 0.000125664 -0.000013517 14 1 0.000065431 -0.000084789 0.000008415 15 8 -0.000080068 -0.000102281 -0.000010225 16 8 0.000373152 0.000213328 0.000395527 17 6 0.000051741 0.000103027 -0.000009568 18 1 -0.000002335 -0.000008359 0.000023244 19 1 0.000010645 -0.000118120 -0.000004108 20 1 -0.000003513 -0.000001531 -0.000011701 21 6 -0.000298914 0.000074023 -0.000040939 22 1 0.000104143 0.000174813 0.000060594 23 1 0.000014488 0.000034265 -0.000011170 24 1 -0.000032371 -0.000007426 -0.000010369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485888 RMS 0.000120785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000943007 RMS 0.000113119 Search for a saddle point. Step number 53 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 42 44 45 48 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06920 0.00130 0.00172 0.00219 0.00311 Eigenvalues --- 0.00552 0.01447 0.01797 0.01969 0.02083 Eigenvalues --- 0.02311 0.02422 0.02697 0.02995 0.03617 Eigenvalues --- 0.03926 0.04366 0.04708 0.05106 0.05638 Eigenvalues --- 0.05967 0.06264 0.06694 0.07175 0.07388 Eigenvalues --- 0.07748 0.08753 0.09649 0.10571 0.10867 Eigenvalues --- 0.11149 0.11353 0.12471 0.12935 0.14479 Eigenvalues --- 0.15064 0.15171 0.16169 0.17523 0.19268 Eigenvalues --- 0.19982 0.22128 0.23929 0.31340 0.35662 Eigenvalues --- 0.36073 0.37120 0.38719 0.38986 0.39524 Eigenvalues --- 0.39868 0.40004 0.40131 0.40253 0.40351 Eigenvalues --- 0.40513 0.40562 0.40664 0.40797 0.41202 Eigenvalues --- 0.42314 0.43790 0.48792 0.51717 0.52519 Eigenvalues --- 0.99289 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65730 -0.54124 0.15834 0.14830 -0.13591 D59 D2 R3 D4 D10 1 -0.13060 -0.12853 0.12399 0.11189 0.10596 RFO step: Lambda0=2.192038790D-08 Lambda=-4.20775723D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00276957 RMS(Int)= 0.00000854 Iteration 2 RMS(Cart)= 0.00001066 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02864 0.00000 0.00000 0.00000 0.00000 2.02864 R2 2.02516 -0.00001 0.00000 0.00002 0.00002 2.02518 R3 2.60245 0.00000 0.00000 0.00019 0.00019 2.60265 R4 4.16062 0.00003 0.00000 -0.00108 -0.00109 4.15953 R5 6.28843 0.00007 0.00000 -0.00470 -0.00470 6.28373 R6 2.02942 0.00000 0.00000 0.00004 0.00004 2.02946 R7 2.02404 0.00000 0.00000 -0.00001 -0.00001 2.02403 R8 4.04145 0.00008 0.00000 0.00044 0.00044 4.04189 R9 2.02786 -0.00018 0.00000 -0.00013 -0.00013 2.02773 R10 2.62273 0.00004 0.00000 -0.00001 -0.00001 2.62272 R11 2.58959 0.00025 0.00000 0.00017 0.00017 2.58976 R12 2.02506 0.00000 0.00000 -0.00003 -0.00003 2.02503 R13 2.59666 -0.00003 0.00000 0.00000 0.00000 2.59666 R14 2.02924 0.00001 0.00000 0.00002 0.00002 2.02926 R15 2.64671 0.00039 0.00000 -0.00004 -0.00004 2.64667 R16 2.01758 0.00000 0.00000 -0.00001 -0.00001 2.01757 R17 2.61008 0.00003 0.00000 0.00008 0.00008 2.61016 R18 2.71503 -0.00006 0.00000 -0.00019 -0.00018 2.71485 R19 2.72857 0.00017 0.00000 -0.00002 -0.00002 2.72855 R20 2.04576 0.00001 0.00000 0.00000 0.00000 2.04576 R21 2.04729 -0.00003 0.00000 -0.00007 -0.00006 2.04723 R22 2.03700 0.00000 0.00000 0.00002 0.00002 2.03702 R23 2.04713 -0.00016 0.00000 -0.00012 -0.00012 2.04701 R24 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R25 2.03797 0.00000 0.00000 0.00000 0.00000 2.03798 A1 2.00319 0.00001 0.00000 0.00008 0.00008 2.00327 A2 2.10076 -0.00002 0.00000 0.00000 0.00000 2.10076 A3 1.56996 -0.00002 0.00000 -0.00056 -0.00055 1.56941 A4 1.74439 -0.00002 0.00000 -0.00478 -0.00479 1.73960 A5 2.09545 0.00001 0.00000 -0.00033 -0.00033 2.09511 A6 1.61002 -0.00001 0.00000 0.00111 0.00111 1.61112 A7 0.70203 0.00001 0.00000 0.00081 0.00083 0.70286 A8 1.90143 0.00004 0.00000 0.00006 0.00006 1.90149 A9 2.39513 0.00004 0.00000 0.00524 0.00525 2.40038 A10 0.93752 -0.00001 0.00000 0.00197 0.00197 0.93949 A11 2.09304 -0.00004 0.00000 -0.00041 -0.00041 2.09262 A12 2.10672 0.00001 0.00000 0.00022 0.00022 2.10694 A13 1.92064 0.00007 0.00000 0.00004 0.00003 1.92067 A14 1.99396 0.00001 0.00000 0.00007 0.00007 1.99403 A15 1.58885 -0.00002 0.00000 0.00087 0.00088 1.58973 A16 1.58212 -0.00003 0.00000 -0.00062 -0.00062 1.58150 A17 2.08351 -0.00020 0.00000 -0.00050 -0.00050 2.08301 A18 2.04421 0.00009 0.00000 0.00007 0.00007 2.04427 A19 2.12976 0.00011 0.00000 0.00030 0.00030 2.13006 A20 2.06412 -0.00003 0.00000 -0.00018 -0.00018 2.06394 A21 2.11505 0.00003 0.00000 -0.00010 -0.00010 2.11494 A22 2.08610 -0.00001 0.00000 0.00014 0.00015 2.08624 A23 1.77895 -0.00018 0.00000 -0.00025 -0.00025 1.77870 A24 1.55265 0.00006 0.00000 -0.00022 -0.00022 1.55243 A25 1.77772 -0.00017 0.00000 -0.00073 -0.00073 1.77699 A26 2.12061 -0.00006 0.00000 -0.00006 -0.00006 2.12055 A27 2.07401 0.00035 0.00000 0.00065 0.00065 2.07466 A28 1.99691 -0.00017 0.00000 -0.00009 -0.00009 1.99682 A29 1.74871 -0.00007 0.00000 -0.00082 -0.00082 1.74789 A30 1.49998 0.00004 0.00000 0.00084 0.00084 1.50082 A31 1.81978 0.00004 0.00000 0.00060 0.00059 1.82038 A32 2.11550 0.00004 0.00000 0.00036 0.00036 2.11586 A33 2.17969 -0.00001 0.00000 0.00010 0.00010 2.17979 A34 1.90617 -0.00003 0.00000 -0.00067 -0.00067 1.90550 A35 2.08723 0.00002 0.00000 0.00033 0.00033 2.08755 A36 2.01658 0.00094 0.00000 0.00111 0.00111 2.01769 A37 1.94167 -0.00003 0.00000 0.00020 0.00020 1.94188 A38 1.94164 0.00003 0.00000 -0.00010 -0.00011 1.94153 A39 1.84812 0.00000 0.00000 -0.00007 -0.00007 1.84804 A40 1.90534 0.00000 0.00000 0.00039 0.00039 1.90573 A41 1.91065 0.00000 0.00000 -0.00017 -0.00017 1.91047 A42 1.91564 0.00000 0.00000 -0.00027 -0.00026 1.91537 A43 1.72319 -0.00001 0.00000 0.00117 0.00115 1.72435 A44 1.93559 0.00023 0.00000 0.00042 0.00042 1.93601 A45 1.93846 -0.00004 0.00000 -0.00005 -0.00005 1.93841 A46 1.85794 -0.00005 0.00000 -0.00023 -0.00023 1.85771 A47 1.90187 -0.00004 0.00000 0.00003 0.00003 1.90190 A48 1.91856 -0.00008 0.00000 -0.00015 -0.00015 1.91841 A49 1.91109 -0.00002 0.00000 -0.00004 -0.00004 1.91105 D1 0.01408 0.00000 0.00000 -0.00170 -0.00170 0.01239 D2 2.68857 -0.00003 0.00000 -0.00197 -0.00197 2.68661 D3 -1.79102 0.00000 0.00000 -0.00261 -0.00261 -1.79363 D4 -2.67697 0.00001 0.00000 -0.00107 -0.00107 -2.67804 D5 -0.00248 -0.00002 0.00000 -0.00134 -0.00135 -0.00382 D6 1.80112 0.00001 0.00000 -0.00199 -0.00199 1.79913 D7 1.78631 -0.00001 0.00000 -0.00235 -0.00234 1.78396 D8 -1.82239 -0.00004 0.00000 -0.00262 -0.00262 -1.82500 D9 -0.01879 -0.00002 0.00000 -0.00326 -0.00326 -0.02205 D10 2.77433 0.00000 0.00000 -0.00090 -0.00091 2.77342 D11 -0.83436 -0.00002 0.00000 -0.00118 -0.00118 -0.83554 D12 0.96923 0.00000 0.00000 -0.00182 -0.00182 0.96741 D13 3.03399 0.00001 0.00000 0.00291 0.00291 3.03690 D14 0.92214 -0.00004 0.00000 0.00242 0.00242 0.92456 D15 -0.97693 -0.00002 0.00000 0.00290 0.00290 -0.97403 D16 -1.24569 0.00001 0.00000 0.00299 0.00298 -1.24270 D17 2.92565 -0.00003 0.00000 0.00250 0.00250 2.92815 D18 1.02658 -0.00001 0.00000 0.00297 0.00297 1.02955 D19 0.89968 0.00003 0.00000 0.00312 0.00312 0.90279 D20 -1.21217 -0.00002 0.00000 0.00263 0.00263 -1.20954 D21 -3.11124 0.00001 0.00000 0.00311 0.00311 -3.10813 D22 -1.46183 0.00000 0.00000 -0.00297 -0.00298 -1.46481 D23 2.70951 -0.00005 0.00000 -0.00346 -0.00346 2.70604 D24 0.81044 -0.00002 0.00000 -0.00299 -0.00299 0.80745 D25 0.85027 0.00000 0.00000 0.01027 0.01026 0.86053 D26 2.88948 0.00004 0.00000 0.01598 0.01598 2.90546 D27 -1.95924 0.00000 0.00000 0.00930 0.00930 -1.94994 D28 -0.59038 0.00002 0.00000 0.00679 0.00679 -0.58359 D29 -0.86396 0.00010 0.00000 0.00284 0.00284 -0.86112 D30 1.26580 0.00003 0.00000 0.00270 0.00270 1.26850 D31 -3.01468 -0.00014 0.00000 0.00251 0.00251 -3.01217 D32 -3.00242 0.00013 0.00000 0.00289 0.00289 -2.99952 D33 -0.87265 0.00007 0.00000 0.00276 0.00276 -0.86990 D34 1.13005 -0.00011 0.00000 0.00256 0.00256 1.13261 D35 1.28648 0.00012 0.00000 0.00282 0.00282 1.28930 D36 -2.86694 0.00005 0.00000 0.00268 0.00268 -2.86426 D37 -0.86424 -0.00012 0.00000 0.00249 0.00249 -0.86175 D38 -0.03033 -0.00001 0.00000 -0.00022 -0.00022 -0.03054 D39 2.90799 -0.00007 0.00000 -0.00097 -0.00097 2.90702 D40 -2.92327 -0.00001 0.00000 0.00043 0.00043 -2.92284 D41 0.01505 -0.00007 0.00000 -0.00032 -0.00032 0.01473 D42 -1.87387 0.00005 0.00000 0.00048 0.00048 -1.87339 D43 2.73062 0.00011 0.00000 0.00092 0.00092 2.73154 D44 0.06087 -0.00012 0.00000 -0.00030 -0.00030 0.06057 D45 1.02438 0.00001 0.00000 -0.00023 -0.00023 1.02415 D46 -0.65431 0.00007 0.00000 0.00020 0.00020 -0.65411 D47 2.95912 -0.00016 0.00000 -0.00101 -0.00101 2.95811 D48 -1.02420 0.00003 0.00000 -0.00078 -0.00078 -1.02498 D49 0.57148 0.00004 0.00000 -0.00021 -0.00021 0.57126 D50 -3.04016 0.00004 0.00000 -0.00093 -0.00092 -3.04108 D51 1.91160 -0.00003 0.00000 -0.00158 -0.00158 1.91002 D52 -2.77590 -0.00002 0.00000 -0.00101 -0.00101 -2.77692 D53 -0.10436 -0.00002 0.00000 -0.00173 -0.00172 -0.10608 D54 -2.49161 -0.00003 0.00000 -0.00074 -0.00074 -2.49235 D55 1.85615 0.00015 0.00000 -0.00023 -0.00023 1.85593 D56 -0.84582 -0.00009 0.00000 -0.00135 -0.00135 -0.84717 D57 -1.62600 0.00005 0.00000 0.00235 0.00236 -1.62364 D58 0.35621 -0.00002 0.00000 0.00183 0.00183 0.35804 D59 3.07509 0.00000 0.00000 0.00140 0.00141 3.07649 D60 -1.23470 -0.00004 0.00000 0.00584 0.00584 -1.22886 D61 0.89375 -0.00003 0.00000 0.00640 0.00640 0.90015 D62 2.97411 -0.00002 0.00000 0.00598 0.00598 2.98009 D63 -1.12278 0.00000 0.00000 0.00314 0.00314 -1.11965 D64 0.99482 0.00009 0.00000 0.00343 0.00343 0.99825 D65 3.07391 0.00001 0.00000 0.00322 0.00322 3.07712 D66 0.02318 0.00000 0.00000 -0.00605 -0.00606 0.01712 D67 2.17257 -0.00001 0.00000 -0.00560 -0.00560 2.16697 D68 -2.01639 -0.00002 0.00000 -0.00574 -0.00574 -2.02213 Item Value Threshold Converged? Maximum Force 0.000943 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.016624 0.001800 NO RMS Displacement 0.002769 0.001200 NO Predicted change in Energy=-2.092446D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511997 2.133194 -1.404768 2 1 0 2.403181 1.823367 -0.892692 3 1 0 1.330465 1.631321 -2.334105 4 6 0 0.979222 3.383312 -1.180711 5 1 0 1.463267 4.057151 -0.498803 6 1 0 0.384299 3.866628 -1.928819 7 6 0 -1.444096 2.237089 -0.490287 8 1 0 -2.339026 2.524226 -1.008016 9 6 0 -0.921859 0.966485 -0.687911 10 1 0 -1.449963 0.296108 -1.336009 11 6 0 -0.720978 3.235383 0.108563 12 1 0 -0.057149 3.033157 0.928054 13 6 0 0.348366 0.646948 -0.272514 14 1 0 0.773090 1.090368 0.600913 15 8 0 0.985201 -0.551741 -0.528257 16 8 0 -1.219557 4.543809 0.076892 17 6 0 0.533173 -1.378388 -1.612807 18 1 0 -0.429986 -1.821417 -1.393700 19 1 0 0.463834 -0.813332 -2.534514 20 1 0 1.271159 -2.157065 -1.717709 21 6 0 -1.755112 5.037848 1.323453 22 1 0 -2.625074 4.466763 1.624140 23 1 0 -1.012284 4.990903 2.112845 24 1 0 -2.032133 6.065678 1.150595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073509 0.000000 3 H 1.071680 1.807006 0.000000 4 C 1.377260 2.131676 2.126773 0.000000 5 H 2.127148 2.455275 3.044769 1.073944 0.000000 6 H 2.133337 3.053581 2.460911 1.071071 1.801504 7 C 3.096055 3.890326 3.385972 2.768210 3.430082 8 H 3.891105 4.795105 4.002619 3.432000 4.131174 9 C 2.792624 3.439778 2.867913 3.114164 3.908556 10 H 3.486090 4.168425 3.241878 3.931398 4.830453 11 C 2.913961 3.571648 3.570443 2.138876 2.411457 12 H 2.951984 3.291190 3.812125 2.375618 2.322962 13 C 2.201128 2.447621 2.486698 2.951354 3.594955 14 H 2.378282 2.329236 3.036055 2.911060 3.238445 15 O 2.873093 2.790093 2.854130 3.988782 4.633714 16 O 3.932908 4.633047 4.560494 2.786207 2.786719 17 C 3.651381 3.777133 3.195981 4.802026 5.625937 18 H 4.405720 4.643522 3.988101 5.396336 6.240418 19 H 3.325205 3.661807 2.601450 4.439621 5.372578 20 H 4.308394 4.219712 3.838663 5.573991 6.335544 21 C 5.153077 5.703997 5.873920 4.060161 3.826271 22 H 5.633399 6.213319 6.273255 4.693827 4.624847 23 H 5.187687 5.543639 6.045711 4.171086 3.717654 24 H 5.878365 6.468712 6.566104 4.658147 4.355745 6 7 8 9 10 6 H 0.000000 7 C 2.840388 0.000000 8 H 3.172763 1.073029 0.000000 9 C 3.414196 1.387884 2.130114 0.000000 10 H 4.057654 2.117236 2.421264 1.071601 0.000000 11 C 2.402298 1.370442 2.090592 2.413012 3.355227 12 H 3.008533 2.137531 3.035513 2.762282 3.815409 13 C 3.620909 2.406012 3.359645 1.374092 2.118513 14 H 3.776020 2.724262 3.785482 2.132901 3.053601 15 O 4.673826 3.698716 4.554364 2.442822 2.702099 16 O 2.655900 2.386015 2.551265 3.670258 4.482448 17 C 5.256636 4.270985 4.883205 2.910494 2.610246 18 H 5.770899 4.279725 4.762121 2.917614 2.351084 19 H 4.719663 4.138131 4.617955 2.915104 2.515927 20 H 6.092288 5.309215 5.954123 3.953021 3.683512 21 C 4.065232 3.351214 3.477787 4.616914 5.445177 22 H 4.694679 3.291954 3.283827 4.527524 5.247640 23 H 4.421480 3.813955 4.193390 4.903912 5.841854 24 H 4.489739 4.206707 4.158807 5.533045 6.309522 11 12 13 14 15 11 C 0.000000 12 H 1.073838 0.000000 13 C 2.826431 2.701814 0.000000 14 H 2.660026 2.137931 1.067655 0.000000 15 O 4.202249 4.007347 1.381238 2.004130 0.000000 16 O 1.400558 2.087519 4.214972 4.021380 5.584961 17 C 5.081623 5.125054 2.435677 3.324586 1.436636 18 H 5.283247 5.394111 2.820588 3.728855 2.088977 19 H 4.978125 5.201565 2.694884 3.681116 2.089336 20 H 6.031780 5.975188 3.286735 4.021181 2.018324 21 C 2.407129 2.656728 5.123644 4.743044 6.494741 22 H 2.727426 3.022251 5.199003 4.898424 6.546166 23 H 2.680271 2.479673 5.139188 4.548370 6.456491 24 H 3.288697 3.625779 6.087253 5.738043 7.464120 16 17 18 19 20 16 O 0.000000 17 C 6.403090 0.000000 18 H 6.580438 1.082570 0.000000 19 H 6.192916 1.083347 1.765391 0.000000 20 H 7.370615 1.077945 1.763955 1.767644 0.000000 21 C 1.443886 7.417948 7.495892 7.351458 8.376978 22 H 2.091744 7.390409 7.312112 7.396970 8.379957 23 H 2.094746 7.539017 7.683920 7.580634 8.425004 24 H 2.032045 8.344538 8.440769 8.193331 9.314098 21 22 23 24 21 C 0.000000 22 H 1.083229 0.000000 23 H 1.084960 1.764837 0.000000 24 H 1.078451 1.769846 1.766680 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772067 1.755868 0.125047 2 1 0 -1.198003 2.188424 -0.760332 3 1 0 -1.438109 1.699986 0.962761 4 6 0 0.589905 1.784033 0.327736 5 1 0 1.229531 2.251000 -0.397645 6 1 0 0.996392 1.754161 1.318226 7 6 0 0.614379 -0.969702 0.609394 8 1 0 1.019724 -1.413400 1.498337 9 6 0 -0.754137 -1.024577 0.384954 10 1 0 -1.365263 -1.538173 1.099849 11 6 0 1.434851 -0.133393 -0.101609 12 1 0 1.276127 0.052788 -1.147205 13 6 0 -1.348382 -0.247935 -0.580360 14 1 0 -0.834868 0.003758 -1.481936 15 8 0 -2.710063 -0.156192 -0.793027 16 8 0 2.759131 0.035498 0.321855 17 6 0 -3.618871 -0.526923 0.256044 18 1 0 -3.614813 -1.597160 0.418940 19 1 0 -3.373199 -0.024562 1.183901 20 1 0 -4.596286 -0.218108 -0.077512 21 6 0 3.761143 -0.616605 -0.487800 22 1 0 3.644190 -1.693018 -0.455509 23 1 0 3.704079 -0.286421 -1.519720 24 1 0 4.717035 -0.338319 -0.073212 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8720263 0.6445910 0.5763364 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.4881126920 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102333373 A.U. after 10 cycles Convg = 0.5201D-08 -V/T = 2.0025 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 0.000010705 0.000139706 -0.000075679 2 1 -0.000004631 0.000014367 0.000013872 3 1 0.000006000 -0.000005734 0.000010686 4 6 -0.000023423 -0.000077320 -0.000037060 5 1 0.000010853 -0.000039511 0.000027635 6 1 0.000028573 0.000034946 0.000002329 7 6 0.000070176 -0.000070612 -0.000161271 8 1 0.000114823 -0.000114518 -0.000019006 9 6 -0.000076996 -0.000027471 0.000099400 10 1 0.000003121 -0.000000085 -0.000008626 11 6 -0.000324191 -0.000245694 -0.000073089 12 1 0.000061440 0.000096512 -0.000013061 13 6 0.000061496 0.000084676 -0.000036977 14 1 0.000010858 -0.000028991 0.000015716 15 8 -0.000053851 -0.000093420 0.000015530 16 8 0.000241074 0.000174357 0.000276876 17 6 0.000064329 0.000063691 -0.000024798 18 1 0.000006150 -0.000012418 0.000002062 19 1 -0.000069691 -0.000095826 -0.000012506 20 1 0.000005845 0.000006629 -0.000005148 21 6 -0.000200622 0.000051913 -0.000023492 22 1 0.000070438 0.000128284 0.000041217 23 1 0.000007814 0.000021423 -0.000007100 24 1 -0.000020291 -0.000004903 -0.000007511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324191 RMS 0.000090000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000666905 RMS 0.000080527 Search for a saddle point. Step number 54 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 42 45 48 49 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06921 0.00125 0.00180 0.00231 0.00373 Eigenvalues --- 0.00550 0.01444 0.01796 0.01969 0.02084 Eigenvalues --- 0.02314 0.02422 0.02692 0.02997 0.03616 Eigenvalues --- 0.03926 0.04366 0.04708 0.05110 0.05643 Eigenvalues --- 0.05968 0.06263 0.06698 0.07172 0.07390 Eigenvalues --- 0.07748 0.08753 0.09647 0.10571 0.10867 Eigenvalues --- 0.11152 0.11347 0.12472 0.12934 0.14479 Eigenvalues --- 0.15064 0.15171 0.16169 0.17522 0.19274 Eigenvalues --- 0.19979 0.22125 0.23917 0.31335 0.35681 Eigenvalues --- 0.36086 0.37128 0.38723 0.38986 0.39524 Eigenvalues --- 0.39868 0.40004 0.40132 0.40253 0.40352 Eigenvalues --- 0.40513 0.40562 0.40663 0.40797 0.41205 Eigenvalues --- 0.42312 0.43792 0.48792 0.51725 0.52521 Eigenvalues --- 0.99067 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65730 -0.54115 0.15870 0.14844 -0.13599 D59 D2 R3 D4 D10 1 -0.13007 -0.12834 0.12397 0.11206 0.10652 RFO step: Lambda0=3.220191058D-09 Lambda=-1.98750254D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00211308 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02864 0.00000 0.00000 -0.00002 -0.00002 2.02862 R2 2.02518 -0.00001 0.00000 0.00000 0.00000 2.02518 R3 2.60265 -0.00005 0.00000 -0.00009 -0.00009 2.60255 R4 4.15953 0.00001 0.00000 -0.00088 -0.00089 4.15864 R5 6.28373 0.00008 0.00000 0.00455 0.00455 6.28828 R6 2.02946 0.00000 0.00000 0.00002 0.00002 2.02948 R7 2.02403 0.00000 0.00000 -0.00003 -0.00003 2.02400 R8 4.04189 0.00005 0.00000 0.00045 0.00045 4.04234 R9 2.02773 -0.00012 0.00000 -0.00004 -0.00004 2.02769 R10 2.62272 0.00000 0.00000 -0.00007 -0.00007 2.62265 R11 2.58976 0.00015 0.00000 -0.00007 -0.00007 2.58969 R12 2.02503 0.00000 0.00000 0.00001 0.00001 2.02504 R13 2.59666 0.00000 0.00000 0.00022 0.00022 2.59688 R14 2.02926 0.00001 0.00000 0.00001 0.00001 2.02927 R15 2.64667 0.00031 0.00000 0.00014 0.00014 2.64681 R16 2.01757 0.00001 0.00000 0.00003 0.00003 2.01760 R17 2.61016 0.00004 0.00000 0.00017 0.00017 2.61033 R18 2.71485 -0.00001 0.00000 -0.00008 -0.00008 2.71477 R19 2.72855 0.00012 0.00000 -0.00003 -0.00003 2.72852 R20 2.04576 0.00000 0.00000 0.00001 0.00001 2.04577 R21 2.04723 -0.00001 0.00000 -0.00001 -0.00001 2.04722 R22 2.03702 0.00000 0.00000 0.00001 0.00001 2.03703 R23 2.04701 -0.00011 0.00000 -0.00008 -0.00008 2.04693 R24 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R25 2.03798 0.00000 0.00000 0.00001 0.00001 2.03798 A1 2.00327 0.00000 0.00000 0.00012 0.00012 2.00339 A2 2.10076 -0.00001 0.00000 0.00008 0.00008 2.10084 A3 1.56941 -0.00001 0.00000 -0.00058 -0.00058 1.56883 A4 1.73960 0.00000 0.00000 -0.00360 -0.00361 1.73599 A5 2.09511 0.00001 0.00000 -0.00022 -0.00022 2.09489 A6 1.61112 0.00001 0.00000 0.00106 0.00106 1.61218 A7 0.70286 0.00000 0.00000 0.00204 0.00204 0.70491 A8 1.90149 0.00001 0.00000 -0.00037 -0.00037 1.90112 A9 2.40038 0.00001 0.00000 0.00324 0.00324 2.40362 A10 0.93949 0.00000 0.00000 0.00014 0.00015 0.93964 A11 2.09262 -0.00003 0.00000 -0.00023 -0.00023 2.09239 A12 2.10694 0.00002 0.00000 0.00037 0.00037 2.10731 A13 1.92067 0.00007 0.00000 0.00039 0.00038 1.92106 A14 1.99403 0.00001 0.00000 -0.00010 -0.00010 1.99394 A15 1.58973 -0.00002 0.00000 0.00067 0.00067 1.59040 A16 1.58150 -0.00004 0.00000 -0.00119 -0.00119 1.58031 A17 2.08301 -0.00013 0.00000 -0.00014 -0.00014 2.08287 A18 2.04427 0.00008 0.00000 0.00033 0.00033 2.04460 A19 2.13006 0.00005 0.00000 -0.00015 -0.00015 2.12992 A20 2.06394 -0.00002 0.00000 -0.00008 -0.00008 2.06387 A21 2.11494 0.00004 0.00000 0.00016 0.00016 2.11510 A22 2.08624 -0.00003 0.00000 -0.00028 -0.00028 2.08596 A23 1.77870 -0.00012 0.00000 -0.00003 -0.00003 1.77868 A24 1.55243 0.00004 0.00000 -0.00004 -0.00004 1.55240 A25 1.77699 -0.00012 0.00000 -0.00064 -0.00064 1.77635 A26 2.12055 -0.00003 0.00000 0.00021 0.00021 2.12076 A27 2.07466 0.00024 0.00000 0.00037 0.00037 2.07503 A28 1.99682 -0.00013 0.00000 -0.00028 -0.00028 1.99654 A29 1.74789 -0.00004 0.00000 -0.00033 -0.00034 1.74755 A30 1.50082 0.00003 0.00000 0.00032 0.00032 1.50114 A31 1.82038 0.00002 0.00000 0.00045 0.00045 1.82083 A32 2.11586 0.00001 0.00000 -0.00018 -0.00018 2.11567 A33 2.17979 0.00000 0.00000 -0.00003 -0.00002 2.17977 A34 1.90550 0.00000 0.00000 0.00004 0.00004 1.90554 A35 2.08755 0.00001 0.00000 0.00033 0.00033 2.08788 A36 2.01769 0.00067 0.00000 0.00066 0.00066 2.01836 A37 1.94188 -0.00001 0.00000 0.00005 0.00005 1.94193 A38 1.94153 0.00004 0.00000 0.00033 0.00033 1.94186 A39 1.84804 -0.00001 0.00000 -0.00016 -0.00016 1.84788 A40 1.90573 -0.00002 0.00000 0.00003 0.00003 1.90576 A41 1.91047 0.00000 0.00000 -0.00007 -0.00007 1.91040 A42 1.91537 0.00000 0.00000 -0.00019 -0.00019 1.91518 A43 1.72435 -0.00002 0.00000 -0.00103 -0.00104 1.72331 A44 1.93601 0.00016 0.00000 0.00027 0.00027 1.93628 A45 1.93841 -0.00002 0.00000 0.00000 0.00000 1.93841 A46 1.85771 -0.00004 0.00000 -0.00015 -0.00015 1.85757 A47 1.90190 -0.00003 0.00000 0.00002 0.00002 1.90192 A48 1.91841 -0.00006 0.00000 -0.00011 -0.00011 1.91830 A49 1.91105 -0.00001 0.00000 -0.00004 -0.00004 1.91101 D1 0.01239 0.00000 0.00000 -0.00186 -0.00186 0.01052 D2 2.68661 -0.00002 0.00000 -0.00179 -0.00179 2.68482 D3 -1.79363 -0.00001 0.00000 -0.00285 -0.00285 -1.79648 D4 -2.67804 0.00000 0.00000 -0.00183 -0.00183 -2.67987 D5 -0.00382 -0.00002 0.00000 -0.00176 -0.00176 -0.00558 D6 1.79913 -0.00001 0.00000 -0.00282 -0.00282 1.79631 D7 1.78396 -0.00001 0.00000 -0.00280 -0.00280 1.78117 D8 -1.82500 -0.00003 0.00000 -0.00273 -0.00272 -1.82772 D9 -0.02205 -0.00002 0.00000 -0.00379 -0.00378 -0.02583 D10 2.77342 -0.00001 0.00000 -0.00398 -0.00398 2.76944 D11 -0.83554 -0.00003 0.00000 -0.00391 -0.00391 -0.83945 D12 0.96741 -0.00002 0.00000 -0.00496 -0.00497 0.96244 D13 3.03690 0.00000 0.00000 0.00290 0.00290 3.03980 D14 0.92456 -0.00001 0.00000 0.00304 0.00304 0.92760 D15 -0.97403 -0.00002 0.00000 0.00291 0.00291 -0.97112 D16 -1.24270 0.00000 0.00000 0.00301 0.00301 -1.23969 D17 2.92815 -0.00001 0.00000 0.00315 0.00315 2.93130 D18 1.02955 -0.00001 0.00000 0.00302 0.00302 1.03258 D19 0.90279 0.00001 0.00000 0.00313 0.00313 0.90592 D20 -1.20954 0.00000 0.00000 0.00327 0.00327 -1.20627 D21 -3.10813 0.00000 0.00000 0.00314 0.00314 -3.10499 D22 -1.46481 0.00000 0.00000 -0.00119 -0.00119 -1.46600 D23 2.70604 -0.00001 0.00000 -0.00105 -0.00105 2.70499 D24 0.80745 -0.00001 0.00000 -0.00118 -0.00118 0.80627 D25 0.86053 -0.00001 0.00000 0.00502 0.00502 0.86556 D26 2.90546 0.00000 0.00000 0.00884 0.00883 2.91429 D27 -1.94994 0.00000 0.00000 0.00661 0.00662 -1.94332 D28 -0.58359 0.00000 0.00000 0.00298 0.00299 -0.58060 D29 -0.86112 0.00006 0.00000 0.00304 0.00304 -0.85808 D30 1.26850 0.00002 0.00000 0.00324 0.00324 1.27175 D31 -3.01217 -0.00011 0.00000 0.00290 0.00290 -3.00928 D32 -2.99952 0.00008 0.00000 0.00290 0.00290 -2.99663 D33 -0.86990 0.00005 0.00000 0.00310 0.00310 -0.86680 D34 1.13261 -0.00008 0.00000 0.00275 0.00275 1.13536 D35 1.28930 0.00008 0.00000 0.00301 0.00301 1.29231 D36 -2.86426 0.00004 0.00000 0.00321 0.00321 -2.86105 D37 -0.86175 -0.00009 0.00000 0.00287 0.00287 -0.85889 D38 -0.03054 -0.00001 0.00000 -0.00037 -0.00036 -0.03091 D39 2.90702 -0.00006 0.00000 -0.00150 -0.00150 2.90552 D40 -2.92284 -0.00002 0.00000 -0.00061 -0.00061 -2.92345 D41 0.01473 -0.00007 0.00000 -0.00175 -0.00175 0.01298 D42 -1.87339 0.00003 0.00000 0.00015 0.00015 -1.87324 D43 2.73154 0.00007 0.00000 0.00015 0.00015 2.73169 D44 0.06057 -0.00009 0.00000 -0.00049 -0.00049 0.06009 D45 1.02415 0.00001 0.00000 0.00032 0.00032 1.02447 D46 -0.65411 0.00005 0.00000 0.00033 0.00033 -0.65378 D47 2.95811 -0.00011 0.00000 -0.00031 -0.00031 2.95780 D48 -1.02498 0.00003 0.00000 0.00015 0.00015 -1.02483 D49 0.57126 0.00003 0.00000 0.00029 0.00029 0.57156 D50 -3.04108 0.00004 0.00000 -0.00015 -0.00014 -3.04123 D51 1.91002 -0.00002 0.00000 -0.00097 -0.00097 1.90905 D52 -2.77692 -0.00002 0.00000 -0.00083 -0.00083 -2.77775 D53 -0.10608 -0.00001 0.00000 -0.00127 -0.00127 -0.10735 D54 -2.49235 -0.00002 0.00000 0.00036 0.00036 -2.49199 D55 1.85593 0.00011 0.00000 0.00065 0.00065 1.85658 D56 -0.84717 -0.00006 0.00000 -0.00005 -0.00005 -0.84722 D57 -1.62364 0.00004 0.00000 -0.00118 -0.00118 -1.62482 D58 0.35804 -0.00001 0.00000 -0.00125 -0.00125 0.35679 D59 3.07649 0.00000 0.00000 -0.00170 -0.00170 3.07480 D60 -1.22886 -0.00003 0.00000 0.00383 0.00383 -1.22503 D61 0.90015 -0.00004 0.00000 0.00413 0.00414 0.90428 D62 2.98009 -0.00002 0.00000 0.00398 0.00398 2.98407 D63 -1.11965 -0.00001 0.00000 0.00092 0.00092 -1.11872 D64 0.99825 0.00006 0.00000 0.00113 0.00113 0.99939 D65 3.07712 0.00000 0.00000 0.00100 0.00100 3.07812 D66 0.01712 0.00001 0.00000 -0.00336 -0.00335 0.01376 D67 2.16697 0.00001 0.00000 -0.00305 -0.00305 2.16392 D68 -2.02213 0.00000 0.00000 -0.00323 -0.00323 -2.02537 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.008557 0.001800 NO RMS Displacement 0.002112 0.001200 NO Predicted change in Energy=-9.920929D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511027 2.133804 -1.406707 2 1 0 2.403017 1.822067 -0.897221 3 1 0 1.326985 1.634238 -2.336794 4 6 0 0.979827 3.383862 -1.178905 5 1 0 1.465131 4.055048 -0.495262 6 1 0 0.385052 3.870254 -1.925113 7 6 0 -1.443900 2.236778 -0.490719 8 1 0 -2.338478 2.523688 -1.009136 9 6 0 -0.921218 0.966382 -0.688250 10 1 0 -1.448893 0.295982 -1.336682 11 6 0 -0.721455 3.234862 0.109213 12 1 0 -0.058126 3.032529 0.929088 13 6 0 0.349479 0.647320 -0.273540 14 1 0 0.774361 1.091003 0.599695 15 8 0 0.986481 -0.551385 -0.529278 16 8 0 -1.219527 4.543561 0.077513 17 6 0 0.533287 -1.379576 -1.612107 18 1 0 -0.430981 -1.819987 -1.392576 19 1 0 0.465924 -0.816919 -2.535422 20 1 0 1.269628 -2.160149 -1.714489 21 6 0 -1.755743 5.038419 1.323446 22 1 0 -2.625697 4.467546 1.624412 23 1 0 -1.013189 4.992446 2.113155 24 1 0 -2.032954 6.066019 1.149509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073500 0.000000 3 H 1.071681 1.807069 0.000000 4 C 1.377212 2.131671 2.126596 0.000000 5 H 2.126974 2.455077 3.044773 1.073954 0.000000 6 H 2.133500 3.053493 2.460993 1.071056 1.801442 7 C 3.095356 3.890501 3.383615 2.768367 3.430538 8 H 3.889571 4.794432 3.998677 3.432182 4.132381 9 C 2.791929 3.438954 2.866730 3.114310 3.907910 10 H 3.484770 4.166447 3.239854 3.931741 4.830125 11 C 2.914502 3.573685 3.569461 2.139114 2.412313 12 H 2.953961 3.295125 3.813100 2.375798 2.322635 13 C 2.200658 2.446636 2.487276 2.950541 3.592555 14 H 2.378184 2.329750 3.037016 2.909095 3.234448 15 O 2.873199 2.788411 2.856573 3.988513 4.631360 16 O 3.932654 4.634595 4.558264 2.785794 2.788209 17 C 3.652671 3.775907 3.199720 4.803895 5.625906 18 H 4.405004 4.641280 3.989193 5.395932 6.238305 19 H 3.327613 3.660640 2.605581 4.444188 5.375568 20 H 4.311733 4.220254 3.845508 5.577356 6.336672 21 C 5.153863 5.707150 5.872734 4.059884 3.827368 22 H 5.634405 6.216523 6.272359 4.693907 4.625803 23 H 5.189695 5.548345 6.046158 4.171009 3.718149 24 H 5.878465 6.471327 6.563854 4.657502 4.357278 6 7 8 9 10 6 H 0.000000 7 C 2.840914 0.000000 8 H 3.173306 1.073007 0.000000 9 C 3.415939 1.387848 2.129976 0.000000 10 H 4.060176 2.117161 2.421017 1.071607 0.000000 11 C 2.401366 1.370407 2.090750 2.412852 3.355115 12 H 3.007433 2.137625 3.035726 2.762186 3.815316 13 C 3.621638 2.406191 3.359609 1.374211 2.118456 14 H 3.774977 2.724424 3.785590 2.132914 3.053600 15 O 4.675571 3.698931 4.554305 2.442991 2.702032 16 O 2.653023 2.386311 2.552008 3.670367 4.482688 17 C 5.261242 4.271393 4.883245 2.910776 2.610056 18 H 5.773071 4.277463 4.759526 2.915520 2.348743 19 H 4.727432 4.141655 4.621026 2.918282 2.518343 20 H 6.098574 5.309785 5.954350 3.953248 3.683161 21 C 4.062111 3.352257 3.479136 4.617882 5.446204 22 H 4.692600 3.293441 3.285826 4.528997 5.249276 23 H 4.418371 3.815676 4.195219 4.905663 5.843629 24 H 4.485692 4.207187 4.159471 5.533499 6.309961 11 12 13 14 15 11 C 0.000000 12 H 1.073843 0.000000 13 C 2.826442 2.702162 0.000000 14 H 2.659731 2.138003 1.067670 0.000000 15 O 4.202426 4.007802 1.381328 2.004250 0.000000 16 O 1.400634 2.087403 4.214940 4.020998 5.585083 17 C 5.082358 5.125828 2.435950 3.324748 1.436594 18 H 5.281216 5.392221 2.819390 3.727715 2.088978 19 H 4.982057 5.205354 2.696974 3.682969 2.089522 20 H 6.032947 5.976231 3.287079 4.021285 2.018172 21 C 2.407681 2.657257 5.124849 4.744189 6.496021 22 H 2.727907 3.022445 5.200772 4.900151 6.547968 23 H 2.681417 2.481015 5.141333 4.550511 6.458731 24 H 3.289026 3.626374 6.087968 5.738823 7.464942 16 17 18 19 20 16 O 0.000000 17 C 6.403963 0.000000 18 H 6.578580 1.082575 0.000000 19 H 6.197010 1.083343 1.765412 0.000000 20 H 7.372035 1.077949 1.763919 1.767523 0.000000 21 C 1.443869 7.419420 7.494631 7.356062 8.378621 22 H 2.091886 7.392096 7.311092 7.401886 8.381418 23 H 2.094734 7.541342 7.683642 7.585893 8.427440 24 H 2.031924 8.345598 8.439052 8.197435 9.315545 21 22 23 24 21 C 0.000000 22 H 1.083188 0.000000 23 H 1.084962 1.764815 0.000000 24 H 1.078454 1.769744 1.766661 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771833 1.755758 0.127508 2 1 0 -1.200526 2.189127 -0.756130 3 1 0 -1.435217 1.698885 0.967262 4 6 0 0.590675 1.783998 0.326224 5 1 0 1.228033 2.250411 -0.401519 6 1 0 1.000387 1.754834 1.315389 7 6 0 0.614014 -0.969735 0.609532 8 1 0 1.018823 -1.413110 1.498853 9 6 0 -0.754431 -1.024237 0.384786 10 1 0 -1.365819 -1.537517 1.099692 11 6 0 1.434831 -0.134288 -0.102017 12 1 0 1.276326 0.051442 -1.147732 13 6 0 -1.348641 -0.246659 -0.579964 14 1 0 -0.834988 0.005512 -1.481346 15 8 0 -2.710390 -0.154844 -0.792746 16 8 0 2.759144 0.035179 0.321362 17 6 0 -3.619660 -0.528018 0.255000 18 1 0 -3.612701 -1.598198 0.418202 19 1 0 -3.377354 -0.024638 1.183186 20 1 0 -4.597436 -0.222273 -0.080334 21 6 0 3.761991 -0.616718 -0.487394 22 1 0 3.645379 -1.693138 -0.455487 23 1 0 3.705999 -0.286297 -1.519299 24 1 0 4.717383 -0.338324 -0.071719 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8727514 0.6444229 0.5761837 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.4664147009 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102334679 A.U. after 10 cycles Convg = 0.5045D-08 -V/T = 2.0025 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 0.000024920 0.000099023 -0.000063884 2 1 -0.000008959 0.000006203 0.000018608 3 1 0.000024158 -0.000021261 0.000005520 4 6 -0.000042771 0.000001437 -0.000026765 5 1 0.000017668 -0.000030784 0.000021744 6 1 0.000027168 0.000016083 -0.000011825 7 6 0.000063656 -0.000080302 -0.000076902 8 1 0.000098346 -0.000088337 -0.000004881 9 6 0.000018179 -0.000087170 0.000001912 10 1 -0.000012823 0.000004738 0.000001795 11 6 -0.000273183 -0.000097042 -0.000025223 12 1 0.000048521 0.000049625 -0.000018096 13 6 -0.000031535 0.000078720 -0.000043362 14 1 0.000029626 -0.000050614 0.000002824 15 8 -0.000067871 -0.000025134 0.000053956 16 8 0.000190121 0.000110537 0.000196320 17 6 0.000063113 0.000028574 -0.000032340 18 1 0.000012990 -0.000019320 -0.000001372 19 1 -0.000086010 -0.000051996 0.000007486 20 1 0.000007869 0.000008191 -0.000006007 21 6 -0.000146945 0.000042421 -0.000021077 22 1 0.000051790 0.000095248 0.000031360 23 1 0.000005841 0.000014535 -0.000005292 24 1 -0.000013868 -0.000003376 -0.000004499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273183 RMS 0.000066110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000499886 RMS 0.000061376 Search for a saddle point. Step number 55 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 42 45 48 49 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06922 0.00136 0.00183 0.00230 0.00426 Eigenvalues --- 0.00554 0.01444 0.01798 0.01968 0.02085 Eigenvalues --- 0.02316 0.02423 0.02676 0.03000 0.03616 Eigenvalues --- 0.03926 0.04369 0.04707 0.05114 0.05642 Eigenvalues --- 0.05967 0.06261 0.06697 0.07170 0.07388 Eigenvalues --- 0.07750 0.08748 0.09643 0.10571 0.10867 Eigenvalues --- 0.11154 0.11338 0.12472 0.12928 0.14478 Eigenvalues --- 0.15063 0.15171 0.16168 0.17525 0.19272 Eigenvalues --- 0.19975 0.22120 0.23894 0.31327 0.35689 Eigenvalues --- 0.36094 0.37132 0.38723 0.38986 0.39524 Eigenvalues --- 0.39868 0.40004 0.40133 0.40253 0.40352 Eigenvalues --- 0.40513 0.40562 0.40662 0.40797 0.41206 Eigenvalues --- 0.42308 0.43791 0.48792 0.51727 0.52519 Eigenvalues --- 0.98547 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65767 -0.54040 0.15928 0.14808 -0.13619 D59 D2 R3 D4 D10 1 -0.12934 -0.12749 0.12403 0.11293 0.10824 RFO step: Lambda0=1.248265424D-08 Lambda=-1.11518106D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00170114 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02862 0.00000 0.00000 -0.00001 -0.00001 2.02861 R2 2.02518 0.00000 0.00000 0.00003 0.00003 2.02521 R3 2.60255 0.00000 0.00000 0.00015 0.00015 2.60271 R4 4.15864 0.00003 0.00000 -0.00067 -0.00068 4.15797 R5 6.28828 0.00006 0.00000 0.00535 0.00535 6.29363 R6 2.02948 0.00000 0.00000 0.00004 0.00004 2.02952 R7 2.02400 0.00000 0.00000 -0.00001 -0.00001 2.02400 R8 4.04234 0.00004 0.00000 -0.00015 -0.00015 4.04219 R9 2.02769 -0.00010 0.00000 -0.00009 -0.00009 2.02760 R10 2.62265 0.00002 0.00000 -0.00002 -0.00002 2.62263 R11 2.58969 0.00014 0.00000 0.00017 0.00017 2.58986 R12 2.02504 0.00000 0.00000 -0.00001 -0.00001 2.02503 R13 2.59688 -0.00006 0.00000 -0.00008 -0.00008 2.59680 R14 2.02927 0.00001 0.00000 0.00002 0.00002 2.02929 R15 2.64681 0.00021 0.00000 -0.00010 -0.00010 2.64672 R16 2.01760 -0.00001 0.00000 -0.00002 -0.00002 2.01758 R17 2.61033 -0.00001 0.00000 -0.00002 -0.00002 2.61031 R18 2.71477 0.00000 0.00000 -0.00001 0.00000 2.71477 R19 2.72852 0.00009 0.00000 -0.00004 -0.00004 2.72848 R20 2.04577 0.00000 0.00000 0.00001 0.00001 2.04578 R21 2.04722 -0.00001 0.00000 -0.00004 -0.00004 2.04718 R22 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 R23 2.04693 -0.00008 0.00000 -0.00006 -0.00006 2.04687 R24 2.05028 0.00000 0.00000 0.00000 0.00000 2.05028 R25 2.03798 0.00000 0.00000 0.00000 0.00000 2.03798 A1 2.00339 0.00000 0.00000 -0.00003 -0.00003 2.00336 A2 2.10084 -0.00001 0.00000 0.00003 0.00003 2.10087 A3 1.56883 -0.00001 0.00000 -0.00053 -0.00053 1.56830 A4 1.73599 0.00000 0.00000 -0.00239 -0.00239 1.73360 A5 2.09489 0.00001 0.00000 -0.00003 -0.00004 2.09485 A6 1.61218 -0.00001 0.00000 0.00076 0.00076 1.61294 A7 0.70491 0.00000 0.00000 0.00196 0.00196 0.70687 A8 1.90112 0.00001 0.00000 -0.00015 -0.00015 1.90097 A9 2.40362 0.00001 0.00000 0.00194 0.00194 2.40556 A10 0.93964 -0.00001 0.00000 -0.00058 -0.00058 0.93906 A11 2.09239 -0.00002 0.00000 -0.00041 -0.00041 2.09198 A12 2.10731 0.00000 0.00000 0.00011 0.00011 2.10743 A13 1.92106 0.00004 0.00000 0.00022 0.00022 1.92127 A14 1.99394 0.00001 0.00000 0.00012 0.00012 1.99405 A15 1.59040 -0.00001 0.00000 0.00067 0.00067 1.59107 A16 1.58031 -0.00001 0.00000 -0.00046 -0.00046 1.57985 A17 2.08287 -0.00011 0.00000 -0.00029 -0.00029 2.08257 A18 2.04460 0.00004 0.00000 -0.00004 -0.00004 2.04457 A19 2.12992 0.00007 0.00000 0.00029 0.00029 2.13021 A20 2.06387 -0.00001 0.00000 -0.00006 -0.00006 2.06381 A21 2.11510 0.00000 0.00000 -0.00014 -0.00015 2.11495 A22 2.08596 0.00001 0.00000 0.00022 0.00022 2.08618 A23 1.77868 -0.00010 0.00000 0.00015 0.00015 1.77883 A24 1.55240 0.00003 0.00000 -0.00019 -0.00019 1.55220 A25 1.77635 -0.00010 0.00000 -0.00053 -0.00053 1.77582 A26 2.12076 -0.00004 0.00000 -0.00016 -0.00016 2.12060 A27 2.07503 0.00019 0.00000 0.00029 0.00029 2.07532 A28 1.99654 -0.00009 0.00000 0.00010 0.00010 1.99664 A29 1.74755 -0.00003 0.00000 -0.00039 -0.00039 1.74716 A30 1.50114 0.00002 0.00000 0.00030 0.00030 1.50144 A31 1.82083 0.00002 0.00000 0.00048 0.00048 1.82131 A32 2.11567 0.00002 0.00000 0.00020 0.00020 2.11588 A33 2.17977 -0.00001 0.00000 0.00005 0.00006 2.17983 A34 1.90554 -0.00002 0.00000 -0.00040 -0.00040 1.90514 A35 2.08788 0.00001 0.00000 0.00025 0.00026 2.08814 A36 2.01836 0.00050 0.00000 0.00063 0.00063 2.01899 A37 1.94193 0.00000 0.00000 -0.00003 -0.00003 1.94189 A38 1.94186 0.00001 0.00000 0.00009 0.00009 1.94195 A39 1.84788 0.00000 0.00000 -0.00001 -0.00001 1.84787 A40 1.90576 -0.00001 0.00000 0.00005 0.00005 1.90581 A41 1.91040 0.00000 0.00000 -0.00002 -0.00002 1.91038 A42 1.91518 0.00000 0.00000 -0.00009 -0.00009 1.91509 A43 1.72331 0.00000 0.00000 -0.00103 -0.00103 1.72228 A44 1.93628 0.00012 0.00000 0.00023 0.00023 1.93651 A45 1.93841 -0.00002 0.00000 -0.00002 -0.00002 1.93839 A46 1.85757 -0.00003 0.00000 -0.00011 -0.00011 1.85746 A47 1.90192 -0.00002 0.00000 0.00002 0.00002 1.90194 A48 1.91830 -0.00005 0.00000 -0.00009 -0.00009 1.91820 A49 1.91101 -0.00001 0.00000 -0.00003 -0.00003 1.91098 D1 0.01052 0.00000 0.00000 -0.00127 -0.00127 0.00926 D2 2.68482 -0.00001 0.00000 -0.00168 -0.00168 2.68314 D3 -1.79648 0.00001 0.00000 -0.00205 -0.00205 -1.79853 D4 -2.67987 0.00000 0.00000 -0.00118 -0.00118 -2.68105 D5 -0.00558 -0.00001 0.00000 -0.00159 -0.00159 -0.00717 D6 1.79631 0.00001 0.00000 -0.00196 -0.00196 1.79435 D7 1.78117 0.00000 0.00000 -0.00201 -0.00201 1.77916 D8 -1.82772 -0.00002 0.00000 -0.00242 -0.00242 -1.83015 D9 -0.02583 0.00000 0.00000 -0.00279 -0.00279 -0.02863 D10 2.76944 0.00000 0.00000 -0.00367 -0.00367 2.76577 D11 -0.83945 -0.00002 0.00000 -0.00408 -0.00408 -0.84353 D12 0.96244 0.00000 0.00000 -0.00445 -0.00445 0.95798 D13 3.03980 0.00001 0.00000 0.00230 0.00230 3.04210 D14 0.92760 -0.00002 0.00000 0.00205 0.00205 0.92966 D15 -0.97112 -0.00001 0.00000 0.00239 0.00239 -0.96873 D16 -1.23969 0.00001 0.00000 0.00226 0.00226 -1.23743 D17 2.93130 -0.00002 0.00000 0.00201 0.00201 2.93331 D18 1.03258 -0.00001 0.00000 0.00235 0.00235 1.03492 D19 0.90592 0.00002 0.00000 0.00251 0.00251 0.90843 D20 -1.20627 -0.00001 0.00000 0.00226 0.00226 -1.20401 D21 -3.10499 0.00001 0.00000 0.00260 0.00260 -3.10240 D22 -1.46600 0.00001 0.00000 -0.00020 -0.00020 -1.46620 D23 2.70499 -0.00001 0.00000 -0.00045 -0.00045 2.70454 D24 0.80627 0.00000 0.00000 -0.00011 -0.00012 0.80615 D25 0.86556 -0.00002 0.00000 0.00155 0.00155 0.86711 D26 2.91429 -0.00002 0.00000 0.00364 0.00363 2.91792 D27 -1.94332 -0.00001 0.00000 0.00347 0.00347 -1.93984 D28 -0.58060 -0.00001 0.00000 0.00056 0.00056 -0.58004 D29 -0.85808 0.00006 0.00000 0.00266 0.00266 -0.85542 D30 1.27175 0.00001 0.00000 0.00247 0.00247 1.27422 D31 -3.00928 -0.00008 0.00000 0.00249 0.00249 -3.00679 D32 -2.99663 0.00008 0.00000 0.00276 0.00276 -2.99387 D33 -0.86680 0.00003 0.00000 0.00256 0.00256 -0.86424 D34 1.13536 -0.00006 0.00000 0.00258 0.00258 1.13794 D35 1.29231 0.00006 0.00000 0.00264 0.00264 1.29495 D36 -2.86105 0.00002 0.00000 0.00245 0.00245 -2.85860 D37 -0.85889 -0.00007 0.00000 0.00247 0.00247 -0.85642 D38 -0.03091 -0.00001 0.00000 -0.00050 -0.00050 -0.03141 D39 2.90552 -0.00003 0.00000 -0.00038 -0.00038 2.90515 D40 -2.92345 -0.00002 0.00000 -0.00030 -0.00030 -2.92375 D41 0.01298 -0.00004 0.00000 -0.00018 -0.00017 0.01281 D42 -1.87324 0.00002 0.00000 -0.00029 -0.00029 -1.87353 D43 2.73169 0.00006 0.00000 -0.00011 -0.00011 2.73158 D44 0.06009 -0.00008 0.00000 -0.00070 -0.00070 0.05938 D45 1.02447 0.00000 0.00000 -0.00052 -0.00052 1.02395 D46 -0.65378 0.00004 0.00000 -0.00034 -0.00034 -0.65413 D47 2.95780 -0.00010 0.00000 -0.00094 -0.00094 2.95686 D48 -1.02483 0.00001 0.00000 -0.00043 -0.00043 -1.02525 D49 0.57156 0.00002 0.00000 -0.00027 -0.00027 0.57129 D50 -3.04123 0.00001 0.00000 -0.00076 -0.00076 -3.04199 D51 1.90905 -0.00001 0.00000 -0.00033 -0.00033 1.90872 D52 -2.77775 0.00000 0.00000 -0.00018 -0.00018 -2.77793 D53 -0.10735 -0.00001 0.00000 -0.00066 -0.00066 -0.10801 D54 -2.49199 -0.00001 0.00000 0.00184 0.00184 -2.49016 D55 1.85658 0.00009 0.00000 0.00188 0.00188 1.85846 D56 -0.84722 -0.00004 0.00000 0.00140 0.00140 -0.84582 D57 -1.62482 0.00002 0.00000 -0.00169 -0.00169 -1.62651 D58 0.35679 0.00000 0.00000 -0.00177 -0.00177 0.35502 D59 3.07480 0.00000 0.00000 -0.00208 -0.00208 3.07272 D60 -1.22503 -0.00003 0.00000 0.00133 0.00133 -1.22370 D61 0.90428 -0.00004 0.00000 0.00144 0.00144 0.90573 D62 2.98407 -0.00003 0.00000 0.00138 0.00138 2.98545 D63 -1.11872 0.00000 0.00000 0.00066 0.00066 -1.11807 D64 0.99939 0.00004 0.00000 0.00082 0.00082 1.00021 D65 3.07812 0.00000 0.00000 0.00071 0.00071 3.07883 D66 0.01376 0.00002 0.00000 -0.00104 -0.00104 0.01272 D67 2.16392 0.00002 0.00000 -0.00099 -0.00099 2.16294 D68 -2.02537 0.00001 0.00000 -0.00103 -0.00103 -2.02639 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000061 0.000300 YES Maximum Displacement 0.006798 0.001800 NO RMS Displacement 0.001701 0.001200 NO Predicted change in Energy=-5.512263D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510198 2.134615 -1.407683 2 1 0 2.402596 1.821366 -0.899849 3 1 0 1.324788 1.636931 -2.338524 4 6 0 0.980004 3.384650 -1.176937 5 1 0 1.466204 4.053552 -0.491665 6 1 0 0.385900 3.873520 -1.922056 7 6 0 -1.443913 2.236107 -0.491263 8 1 0 -2.338300 2.522817 -1.010022 9 6 0 -0.920709 0.966046 -0.689496 10 1 0 -1.448124 0.295846 -1.338339 11 6 0 -0.722279 3.234354 0.109577 12 1 0 -0.059418 3.031833 0.929800 13 6 0 0.350031 0.647419 -0.274729 14 1 0 0.774777 1.090896 0.598663 15 8 0 0.987443 -0.551102 -0.530250 16 8 0 -1.220247 4.543033 0.077669 17 6 0 0.533447 -1.380891 -1.611516 18 1 0 -0.430772 -1.820770 -1.390687 19 1 0 0.465704 -0.819777 -2.535717 20 1 0 1.269568 -2.161779 -1.713088 21 6 0 -1.755712 5.039269 1.323352 22 1 0 -2.625257 4.468649 1.625861 23 1 0 -1.012499 4.994673 2.112524 24 1 0 -2.033393 6.066536 1.148207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073497 0.000000 3 H 1.071696 1.807062 0.000000 4 C 1.377293 2.131761 2.126660 0.000000 5 H 2.126816 2.454811 3.044823 1.073973 0.000000 6 H 2.133639 3.053409 2.461155 1.071053 1.801524 7 C 3.094656 3.890319 3.381877 2.768515 3.431019 8 H 3.888414 4.793773 3.995989 3.432456 4.133533 9 C 2.791174 3.438048 2.865595 3.114475 3.907580 10 H 3.483898 4.165036 3.238506 3.932247 4.830168 11 C 2.914696 3.574957 3.568675 2.139035 2.412889 12 H 2.955083 3.297629 3.813623 2.375546 2.322067 13 C 2.200300 2.445802 2.487677 2.950132 3.590912 14 H 2.378154 2.330004 3.037719 2.907952 3.231752 15 O 2.873367 2.787089 2.858522 3.988534 4.629637 16 O 3.932185 4.635516 4.556383 2.785138 2.789400 17 C 3.654364 3.775531 3.203438 4.806106 5.626480 18 H 4.405987 4.640480 3.992003 5.397442 6.238143 19 H 3.330445 3.661045 2.610043 4.448370 5.378521 20 H 4.313952 4.220256 3.850250 5.579802 6.337262 21 C 5.153807 5.708681 5.871517 4.058737 3.827096 22 H 5.634899 6.218250 6.271989 4.693468 4.625611 23 H 5.189969 5.550418 6.045591 4.169268 3.716379 24 H 5.877891 6.472557 6.561712 4.656110 4.357575 6 7 8 9 10 6 H 0.000000 7 C 2.841919 0.000000 8 H 3.174502 1.072959 0.000000 9 C 3.417577 1.387838 2.129751 0.000000 10 H 4.062526 2.117112 2.420662 1.071602 0.000000 11 C 2.400859 1.370497 2.090768 2.413113 3.355315 12 H 3.006631 2.137622 3.035673 2.762502 3.815571 13 C 3.622527 2.406045 3.359300 1.374167 2.118545 14 H 3.774685 2.724341 3.785434 2.132982 3.053746 15 O 4.677206 3.698857 4.554089 2.442978 2.702279 16 O 2.650822 2.386550 2.552330 3.670573 4.482812 17 C 5.265647 4.271720 4.883407 2.910808 2.610115 18 H 5.777045 4.277110 4.759235 2.915142 2.349002 19 H 4.733919 4.143049 4.622026 2.918876 2.518148 20 H 6.103226 5.310107 5.954533 3.953270 3.683234 21 C 4.059328 3.353768 3.480887 4.619516 5.447868 22 H 4.691371 3.295760 3.288843 4.531511 5.252086 23 H 4.414787 3.817789 4.197394 4.908113 5.846126 24 H 4.482054 4.208032 4.160392 5.534457 6.310808 11 12 13 14 15 11 C 0.000000 12 H 1.073856 0.000000 13 C 2.826618 2.702585 0.000000 14 H 2.659848 2.138403 1.067658 0.000000 15 O 4.202643 4.008128 1.381318 2.003954 0.000000 16 O 1.400583 2.087434 4.214946 4.021046 5.585130 17 C 5.083256 5.126588 2.436121 3.324585 1.436592 18 H 5.281103 5.391690 2.819038 3.726749 2.088957 19 H 4.984462 5.207731 2.697798 3.683821 2.089568 20 H 6.033889 5.977012 3.287251 4.021058 2.018163 21 C 2.408101 2.657460 5.126047 4.745334 6.497152 22 H 2.728357 3.021999 5.202536 4.901488 6.549681 23 H 2.682303 2.481923 5.143353 4.552538 6.460623 24 H 3.289229 3.626803 6.088701 5.739756 7.465641 16 17 18 19 20 16 O 0.000000 17 C 6.404816 0.000000 18 H 6.578551 1.082579 0.000000 19 H 6.199351 1.083322 1.765432 0.000000 20 H 7.372958 1.077950 1.763912 1.767452 0.000000 21 C 1.443848 7.421061 7.495439 7.359043 8.380178 22 H 2.092005 7.394265 7.312464 7.405419 8.383366 23 H 2.094701 7.543622 7.685126 7.589404 8.429588 24 H 2.031826 8.346790 8.439430 8.199883 9.316744 21 22 23 24 21 C 0.000000 22 H 1.083156 0.000000 23 H 1.084964 1.764803 0.000000 24 H 1.078453 1.769661 1.766641 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770973 1.755679 0.129641 2 1 0 -1.201614 2.189772 -0.752689 3 1 0 -1.432466 1.698329 0.970873 4 6 0 0.592060 1.783589 0.325343 5 1 0 1.227613 2.249557 -0.404292 6 1 0 1.004050 1.755159 1.313579 7 6 0 0.613285 -0.970242 0.609308 8 1 0 1.017709 -1.413918 1.498597 9 6 0 -0.755252 -1.023749 0.384947 10 1 0 -1.366713 -1.536940 1.099846 11 6 0 1.434852 -0.135361 -0.102214 12 1 0 1.276479 0.050340 -1.147966 13 6 0 -1.349019 -0.245427 -0.579413 14 1 0 -0.835424 0.006944 -1.480759 15 8 0 -2.710671 -0.153095 -0.792524 16 8 0 2.759046 0.033975 0.321423 17 6 0 -3.620649 -0.528685 0.253741 18 1 0 -3.612888 -1.599117 0.415270 19 1 0 -3.379854 -0.026500 1.182941 20 1 0 -4.598362 -0.223317 -0.082122 21 6 0 3.762775 -0.616220 -0.487571 22 1 0 3.646671 -1.692723 -0.457755 23 1 0 3.707653 -0.283915 -1.518920 24 1 0 4.717666 -0.338214 -0.070492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8737028 0.6442398 0.5760443 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.4489902760 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102335386 A.U. after 10 cycles Convg = 0.4008D-08 -V/T = 2.0025 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 0.000026879 0.000088557 -0.000042360 2 1 -0.000008730 0.000008655 0.000021353 3 1 0.000032006 -0.000013009 0.000004261 4 6 -0.000020719 -0.000052463 -0.000033670 5 1 0.000005904 -0.000014407 0.000004144 6 1 0.000012285 0.000009941 0.000001549 7 6 0.000031880 -0.000025165 -0.000094572 8 1 0.000061652 -0.000059216 -0.000017456 9 6 -0.000049589 0.000004045 0.000063478 10 1 -0.000000054 -0.000002742 0.000003584 11 6 -0.000167711 -0.000168062 -0.000034725 12 1 0.000031988 0.000052891 -0.000005403 13 6 0.000051180 0.000036961 -0.000031938 14 1 0.000001513 -0.000007052 0.000007946 15 8 -0.000048714 -0.000066384 0.000023121 16 8 0.000117101 0.000100672 0.000162665 17 6 0.000069087 0.000035974 -0.000021561 18 1 0.000010715 -0.000016035 -0.000005788 19 1 -0.000092976 -0.000034529 -0.000003382 20 1 0.000010462 0.000010588 -0.000001620 21 6 -0.000104452 0.000033581 -0.000014344 22 1 0.000036909 0.000069762 0.000021995 23 1 0.000002711 0.000009157 -0.000003708 24 1 -0.000009328 -0.000001720 -0.000003567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168062 RMS 0.000052978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000369937 RMS 0.000044529 Search for a saddle point. Step number 56 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 42 45 48 49 50 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06921 0.00147 0.00183 0.00229 0.00478 Eigenvalues --- 0.00554 0.01442 0.01801 0.01969 0.02088 Eigenvalues --- 0.02322 0.02425 0.02664 0.03001 0.03611 Eigenvalues --- 0.03926 0.04369 0.04707 0.05118 0.05645 Eigenvalues --- 0.05964 0.06260 0.06690 0.07168 0.07387 Eigenvalues --- 0.07748 0.08738 0.09639 0.10571 0.10866 Eigenvalues --- 0.11163 0.11332 0.12472 0.12918 0.14474 Eigenvalues --- 0.15060 0.15172 0.16168 0.17530 0.19269 Eigenvalues --- 0.19964 0.22107 0.23840 0.31309 0.35694 Eigenvalues --- 0.36102 0.37135 0.38723 0.38985 0.39524 Eigenvalues --- 0.39867 0.40004 0.40134 0.40253 0.40353 Eigenvalues --- 0.40513 0.40562 0.40659 0.40797 0.41207 Eigenvalues --- 0.42297 0.43789 0.48792 0.51734 0.52519 Eigenvalues --- 0.97406 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65777 -0.53937 0.15956 0.14797 -0.13610 D59 D2 R3 D4 D10 1 -0.12682 -0.12643 0.12401 0.11382 0.11138 RFO step: Lambda0=6.665173719D-09 Lambda=-7.43747219D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160641 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02861 0.00000 0.00000 0.00000 0.00000 2.02861 R2 2.02521 0.00000 0.00000 0.00001 0.00001 2.02522 R3 2.60271 -0.00003 0.00000 -0.00001 -0.00001 2.60270 R4 4.15797 0.00001 0.00000 -0.00087 -0.00087 4.15710 R5 6.29363 0.00004 0.00000 0.00650 0.00650 6.30012 R6 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 R7 2.02400 0.00000 0.00000 -0.00002 -0.00002 2.02398 R8 4.04219 0.00004 0.00000 0.00007 0.00007 4.04226 R9 2.02760 -0.00006 0.00000 -0.00002 -0.00002 2.02758 R10 2.62263 -0.00001 0.00000 -0.00010 -0.00010 2.62253 R11 2.58986 0.00007 0.00000 -0.00005 -0.00005 2.58981 R12 2.02503 0.00000 0.00000 0.00000 0.00000 2.02503 R13 2.59680 0.00001 0.00000 0.00024 0.00024 2.59704 R14 2.02929 0.00001 0.00000 0.00001 0.00001 2.02930 R15 2.64672 0.00018 0.00000 0.00012 0.00012 2.64684 R16 2.01758 0.00000 0.00000 0.00003 0.00003 2.01761 R17 2.61031 0.00003 0.00000 0.00011 0.00011 2.61042 R18 2.71477 0.00000 0.00000 -0.00004 -0.00004 2.71472 R19 2.72848 0.00007 0.00000 -0.00008 -0.00008 2.72840 R20 2.04578 0.00000 0.00000 0.00001 0.00001 2.04579 R21 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R22 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 R23 2.04687 -0.00006 0.00000 -0.00003 -0.00003 2.04684 R24 2.05028 0.00000 0.00000 0.00001 0.00001 2.05029 R25 2.03798 0.00000 0.00000 0.00000 0.00000 2.03798 A1 2.00336 0.00000 0.00000 0.00005 0.00005 2.00341 A2 2.10087 0.00000 0.00000 -0.00003 -0.00003 2.10084 A3 1.56830 0.00000 0.00000 -0.00024 -0.00024 1.56807 A4 1.73360 0.00001 0.00000 -0.00094 -0.00094 1.73266 A5 2.09485 0.00000 0.00000 -0.00007 -0.00007 2.09479 A6 1.61294 0.00001 0.00000 0.00073 0.00073 1.61367 A7 0.70687 0.00000 0.00000 0.00174 0.00174 0.70861 A8 1.90097 -0.00001 0.00000 -0.00035 -0.00035 1.90063 A9 2.40556 -0.00001 0.00000 0.00048 0.00048 2.40604 A10 0.93906 0.00000 0.00000 -0.00084 -0.00084 0.93822 A11 2.09198 -0.00002 0.00000 -0.00017 -0.00017 2.09181 A12 2.10743 0.00001 0.00000 0.00022 0.00022 2.10765 A13 1.92127 0.00005 0.00000 0.00036 0.00036 1.92163 A14 1.99405 0.00000 0.00000 -0.00012 -0.00012 1.99394 A15 1.59107 -0.00001 0.00000 0.00035 0.00035 1.59142 A16 1.57985 -0.00002 0.00000 -0.00061 -0.00060 1.57925 A17 2.08257 -0.00007 0.00000 0.00006 0.00006 2.08263 A18 2.04457 0.00005 0.00000 0.00021 0.00021 2.04477 A19 2.13021 0.00002 0.00000 -0.00019 -0.00019 2.13001 A20 2.06381 -0.00001 0.00000 -0.00002 -0.00002 2.06379 A21 2.11495 0.00002 0.00000 0.00015 0.00015 2.11511 A22 2.08618 -0.00002 0.00000 -0.00022 -0.00022 2.08596 A23 1.77883 -0.00006 0.00000 0.00001 0.00001 1.77884 A24 1.55220 0.00002 0.00000 0.00006 0.00006 1.55226 A25 1.77582 -0.00006 0.00000 -0.00030 -0.00030 1.77552 A26 2.12060 -0.00001 0.00000 0.00024 0.00024 2.12084 A27 2.07532 0.00012 0.00000 0.00007 0.00007 2.07539 A28 1.99664 -0.00007 0.00000 -0.00021 -0.00021 1.99643 A29 1.74716 -0.00002 0.00000 0.00008 0.00008 1.74724 A30 1.50144 0.00001 0.00000 0.00010 0.00010 1.50154 A31 1.82131 0.00001 0.00000 0.00024 0.00024 1.82154 A32 2.11588 0.00000 0.00000 -0.00024 -0.00024 2.11563 A33 2.17983 0.00000 0.00000 -0.00012 -0.00012 2.17971 A34 1.90514 0.00000 0.00000 0.00018 0.00018 1.90532 A35 2.08814 0.00000 0.00000 0.00022 0.00022 2.08836 A36 2.01899 0.00037 0.00000 0.00041 0.00041 2.01940 A37 1.94189 0.00000 0.00000 -0.00005 -0.00005 1.94184 A38 1.94195 0.00002 0.00000 0.00038 0.00038 1.94233 A39 1.84787 -0.00001 0.00000 -0.00009 -0.00009 1.84778 A40 1.90581 -0.00002 0.00000 -0.00015 -0.00015 1.90566 A41 1.91038 0.00000 0.00000 -0.00001 -0.00001 1.91037 A42 1.91509 0.00000 0.00000 -0.00008 -0.00008 1.91502 A43 1.72228 -0.00001 0.00000 -0.00161 -0.00161 1.72067 A44 1.93651 0.00009 0.00000 0.00016 0.00016 1.93667 A45 1.93839 -0.00001 0.00000 0.00001 0.00001 1.93840 A46 1.85746 -0.00002 0.00000 -0.00006 -0.00006 1.85739 A47 1.90194 -0.00002 0.00000 -0.00001 -0.00001 1.90193 A48 1.91820 -0.00003 0.00000 -0.00007 -0.00007 1.91813 A49 1.91098 -0.00001 0.00000 -0.00004 -0.00004 1.91094 D1 0.00926 0.00001 0.00000 -0.00084 -0.00084 0.00842 D2 2.68314 0.00000 0.00000 -0.00102 -0.00102 2.68212 D3 -1.79853 0.00000 0.00000 -0.00143 -0.00143 -1.79996 D4 -2.68105 0.00000 0.00000 -0.00073 -0.00073 -2.68178 D5 -0.00717 -0.00001 0.00000 -0.00092 -0.00092 -0.00808 D6 1.79435 0.00000 0.00000 -0.00132 -0.00132 1.79303 D7 1.77916 0.00000 0.00000 -0.00137 -0.00137 1.77778 D8 -1.83015 -0.00001 0.00000 -0.00156 -0.00156 -1.83171 D9 -0.02863 -0.00001 0.00000 -0.00197 -0.00197 -0.03059 D10 2.76577 0.00000 0.00000 -0.00318 -0.00319 2.76258 D11 -0.84353 -0.00002 0.00000 -0.00337 -0.00337 -0.84691 D12 0.95798 -0.00001 0.00000 -0.00378 -0.00378 0.95421 D13 3.04210 0.00000 0.00000 0.00127 0.00127 3.04337 D14 0.92966 -0.00001 0.00000 0.00150 0.00150 0.93116 D15 -0.96873 -0.00001 0.00000 0.00129 0.00129 -0.96745 D16 -1.23743 -0.00001 0.00000 0.00132 0.00132 -1.23611 D17 2.93331 -0.00001 0.00000 0.00155 0.00155 2.93486 D18 1.03492 -0.00001 0.00000 0.00133 0.00133 1.03626 D19 0.90843 0.00000 0.00000 0.00147 0.00147 0.90990 D20 -1.20401 0.00000 0.00000 0.00170 0.00170 -1.20231 D21 -3.10240 -0.00001 0.00000 0.00148 0.00148 -3.10091 D22 -1.46620 0.00001 0.00000 0.00040 0.00040 -1.46580 D23 2.70454 0.00000 0.00000 0.00063 0.00063 2.70517 D24 0.80615 0.00000 0.00000 0.00042 0.00041 0.80657 D25 0.86711 -0.00002 0.00000 -0.00053 -0.00053 0.86658 D26 2.91792 -0.00003 0.00000 -0.00004 -0.00004 2.91788 D27 -1.93984 -0.00001 0.00000 0.00143 0.00143 -1.93841 D28 -0.58004 -0.00001 0.00000 -0.00073 -0.00073 -0.58078 D29 -0.85542 0.00002 0.00000 0.00155 0.00155 -0.85386 D30 1.27422 0.00001 0.00000 0.00182 0.00182 1.27603 D31 -3.00679 -0.00006 0.00000 0.00160 0.00160 -3.00519 D32 -2.99387 0.00004 0.00000 0.00149 0.00149 -2.99238 D33 -0.86424 0.00002 0.00000 0.00176 0.00176 -0.86248 D34 1.13794 -0.00005 0.00000 0.00154 0.00153 1.13948 D35 1.29495 0.00003 0.00000 0.00162 0.00162 1.29657 D36 -2.85860 0.00002 0.00000 0.00188 0.00188 -2.85672 D37 -0.85642 -0.00005 0.00000 0.00166 0.00166 -0.85476 D38 -0.03141 -0.00001 0.00000 -0.00044 -0.00044 -0.03185 D39 2.90515 -0.00004 0.00000 -0.00097 -0.00097 2.90417 D40 -2.92375 -0.00002 0.00000 -0.00080 -0.00080 -2.92455 D41 0.01281 -0.00004 0.00000 -0.00134 -0.00134 0.01147 D42 -1.87353 0.00002 0.00000 -0.00009 -0.00009 -1.87362 D43 2.73158 0.00004 0.00000 -0.00023 -0.00023 2.73135 D44 0.05938 -0.00005 0.00000 -0.00042 -0.00042 0.05896 D45 1.02395 0.00001 0.00000 0.00025 0.00025 1.02420 D46 -0.65413 0.00003 0.00000 0.00010 0.00010 -0.65402 D47 2.95686 -0.00006 0.00000 -0.00009 -0.00009 2.95678 D48 -1.02525 0.00002 0.00000 0.00038 0.00038 -1.02488 D49 0.57129 0.00002 0.00000 0.00049 0.00049 0.57178 D50 -3.04199 0.00002 0.00000 0.00006 0.00006 -3.04193 D51 1.90872 -0.00001 0.00000 -0.00014 -0.00014 1.90858 D52 -2.77793 -0.00001 0.00000 -0.00003 -0.00003 -2.77796 D53 -0.10801 0.00000 0.00000 -0.00046 -0.00046 -0.10848 D54 -2.49016 -0.00001 0.00000 0.00332 0.00332 -2.48683 D55 1.85846 0.00006 0.00000 0.00349 0.00349 1.86195 D56 -0.84582 -0.00003 0.00000 0.00320 0.00320 -0.84262 D57 -1.62651 0.00002 0.00000 -0.00223 -0.00223 -1.62874 D58 0.35502 0.00000 0.00000 -0.00198 -0.00198 0.35303 D59 3.07272 0.00001 0.00000 -0.00246 -0.00246 3.07025 D60 -1.22370 -0.00003 0.00000 0.00034 0.00034 -1.22336 D61 0.90573 -0.00003 0.00000 0.00038 0.00038 0.90611 D62 2.98545 -0.00002 0.00000 0.00044 0.00044 2.98589 D63 -1.11807 -0.00001 0.00000 -0.00051 -0.00051 -1.11858 D64 1.00021 0.00003 0.00000 -0.00040 -0.00040 0.99981 D65 3.07883 0.00000 0.00000 -0.00048 -0.00048 3.07835 D66 0.01272 0.00002 0.00000 0.00004 0.00004 0.01276 D67 2.16294 0.00002 0.00000 0.00012 0.00012 2.16306 D68 -2.02639 0.00001 0.00000 -0.00003 -0.00003 -2.02642 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.005916 0.001800 NO RMS Displacement 0.001607 0.001200 NO Predicted change in Energy=-3.685447D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509920 2.135469 -1.407966 2 1 0 2.402500 1.821464 -0.900921 3 1 0 1.324163 1.639240 -2.339521 4 6 0 0.979884 3.385193 -1.175204 5 1 0 1.466092 4.052664 -0.488534 6 1 0 0.386270 3.875751 -1.919588 7 6 0 -1.444367 2.235429 -0.492676 8 1 0 -2.338382 2.521883 -1.012198 9 6 0 -0.920401 0.965705 -0.690671 10 1 0 -1.447117 0.295274 -1.339841 11 6 0 -0.723731 3.233580 0.109455 12 1 0 -0.061694 3.031115 0.930365 13 6 0 0.350600 0.647687 -0.275808 14 1 0 0.774744 1.091259 0.597845 15 8 0 0.988503 -0.550637 -0.531344 16 8 0 -1.221873 4.542258 0.077434 17 6 0 0.533493 -1.381957 -1.610974 18 1 0 -0.430136 -1.822166 -1.388198 19 1 0 0.463974 -0.822306 -2.535941 20 1 0 1.269966 -2.162515 -1.712552 21 6 0 -1.755021 5.040005 1.323459 22 1 0 -2.624339 4.470219 1.628133 23 1 0 -1.010493 4.995970 2.111428 24 1 0 -2.032515 6.067210 1.147651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073496 0.000000 3 H 1.071702 1.807094 0.000000 4 C 1.377289 2.131740 2.126621 0.000000 5 H 2.126713 2.454623 3.044817 1.073979 0.000000 6 H 2.133759 3.053353 2.461295 1.071043 1.801452 7 C 3.094440 3.890555 3.380982 2.768537 3.431200 8 H 3.887850 4.793635 3.994381 3.432603 4.134191 9 C 2.790935 3.437761 2.865384 3.114447 3.907112 10 H 3.483537 4.164308 3.238148 3.932562 4.830061 11 C 2.915066 3.576067 3.568372 2.139074 2.413258 12 H 2.956340 3.299866 3.814456 2.375642 2.321846 13 C 2.199840 2.445161 2.487954 2.949381 3.589351 14 H 2.377843 2.330041 3.038136 2.906531 3.229257 15 O 2.873240 2.786187 2.859674 3.988156 4.628207 16 O 3.932142 4.636376 4.555380 2.784894 2.790194 17 C 3.656079 3.776145 3.206801 4.807794 5.627141 18 H 4.407617 4.640831 3.995487 5.399085 6.238486 19 H 3.333882 3.663427 2.614903 4.452058 5.381584 20 H 4.315439 4.220600 3.853488 5.581214 6.337596 21 C 5.153334 5.708928 5.870605 4.057268 3.825406 22 H 5.635694 6.219415 6.272750 4.693229 4.624528 23 H 5.188553 5.549798 6.043940 4.166312 3.712561 24 H 5.876955 6.472431 6.560074 4.654397 4.356116 6 7 8 9 10 6 H 0.000000 7 C 2.842176 0.000000 8 H 3.174908 1.072950 0.000000 9 C 3.418478 1.387782 2.129727 0.000000 10 H 4.064140 2.117049 2.420638 1.071601 0.000000 11 C 2.400312 1.370469 2.090865 2.412911 3.355204 12 H 3.006046 2.137744 3.035816 2.762437 3.815503 13 C 3.622662 2.406213 3.359390 1.374296 2.118525 14 H 3.773828 2.724484 3.785561 2.132968 3.053667 15 O 4.677907 3.698988 4.554092 2.443070 2.702125 16 O 2.649236 2.386627 2.552607 3.670504 4.482887 17 C 5.268815 4.271768 4.883254 2.910719 2.609489 18 H 5.780585 4.277230 4.759574 2.915327 2.349499 19 H 4.738953 4.143240 4.621535 2.918647 2.516328 20 H 6.106098 5.310142 5.954347 3.953190 3.682686 21 C 4.056842 3.355667 3.483754 4.620956 5.449812 22 H 4.690786 3.299160 3.293802 4.534520 5.255938 23 H 4.410774 3.819712 4.200171 4.909471 5.847943 24 H 4.478946 4.209411 4.162673 5.535483 6.312333 11 12 13 14 15 11 C 0.000000 12 H 1.073861 0.000000 13 C 2.826563 2.702882 0.000000 14 H 2.659604 2.138514 1.067672 0.000000 15 O 4.202697 4.008548 1.381375 2.004141 0.000000 16 O 1.400646 2.087357 4.214870 4.020784 5.585154 17 C 5.083668 5.127169 2.436304 3.324738 1.436569 18 H 5.281073 5.391273 2.819066 3.726144 2.088905 19 H 4.985878 5.209651 2.698506 3.684959 2.089819 20 H 6.034267 5.977635 3.287355 4.021222 2.018075 21 C 2.408430 2.656599 5.126768 4.745400 6.497883 22 H 2.729096 3.020769 5.204518 4.902308 6.551714 23 H 2.682563 2.481085 5.143835 4.552447 6.461042 24 H 3.289411 3.626185 6.089064 5.739606 7.466020 16 17 18 19 20 16 O 0.000000 17 C 6.405338 0.000000 18 H 6.578816 1.082587 0.000000 19 H 6.200835 1.083331 1.765352 0.000000 20 H 7.373418 1.077952 1.763913 1.767414 0.000000 21 C 1.443807 7.422250 7.496519 7.361087 8.381181 22 H 2.092072 7.396735 7.314841 7.408644 8.385639 23 H 2.094676 7.544410 7.685778 7.591075 8.430138 24 H 2.031744 8.347724 8.440403 8.201630 9.317484 21 22 23 24 21 C 0.000000 22 H 1.083141 0.000000 23 H 1.084968 1.764791 0.000000 24 H 1.078454 1.769604 1.766622 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770103 1.755839 0.131413 2 1 0 -1.201710 2.190787 -0.750022 3 1 0 -1.430405 1.698354 0.973577 4 6 0 0.593212 1.782881 0.325237 5 1 0 1.227922 2.248384 -0.405434 6 1 0 1.006753 1.754490 1.312815 7 6 0 0.612485 -0.970946 0.609597 8 1 0 1.016313 -1.414940 1.498985 9 6 0 -0.755941 -1.023545 0.384686 10 1 0 -1.367955 -1.536758 1.099095 11 6 0 1.434713 -0.136765 -0.101929 12 1 0 1.276888 0.048950 -1.147768 13 6 0 -1.349217 -0.243930 -0.579116 14 1 0 -0.835245 0.008669 -1.480199 15 8 0 -2.710865 -0.150901 -0.792326 16 8 0 2.758930 0.032085 0.322036 17 6 0 -3.621365 -0.529458 0.252382 18 1 0 -3.613518 -1.600340 0.410947 19 1 0 -3.381492 -0.029942 1.183268 20 1 0 -4.598904 -0.223350 -0.083322 21 6 0 3.763308 -0.614941 -0.488617 22 1 0 3.648515 -1.691645 -0.461647 23 1 0 3.707874 -0.279994 -1.519100 24 1 0 4.717879 -0.336952 -0.070791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8742815 0.6441038 0.5759669 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.4354937100 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102335814 A.U. after 10 cycles Convg = 0.4641D-08 -V/T = 2.0025 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 0.000009596 0.000037115 -0.000017482 2 1 -0.000010271 0.000003713 0.000016921 3 1 0.000035817 -0.000023000 0.000004827 4 6 -0.000046032 0.000014970 -0.000019031 5 1 0.000014163 -0.000007991 0.000001634 6 1 0.000010970 -0.000002746 -0.000011583 7 6 0.000029429 -0.000069031 -0.000031080 8 1 0.000057882 -0.000050346 -0.000003096 9 6 0.000012549 -0.000047947 -0.000008139 10 1 -0.000010398 0.000001876 0.000000621 11 6 -0.000124290 -0.000010260 -0.000020078 12 1 0.000023968 0.000011785 -0.000014220 13 6 -0.000028303 0.000061508 -0.000043203 14 1 0.000025878 -0.000035137 -0.000001306 15 8 -0.000053654 -0.000023949 0.000044801 16 8 0.000112040 0.000052946 0.000123363 17 6 0.000056259 0.000013132 -0.000030396 18 1 0.000009681 -0.000016205 -0.000000586 19 1 -0.000069986 -0.000003110 0.000016091 20 1 0.000008377 0.000008540 -0.000004666 21 6 -0.000088046 0.000023614 -0.000015107 22 1 0.000029275 0.000054265 0.000016846 23 1 0.000002756 0.000008066 -0.000003048 24 1 -0.000007657 -0.000001809 -0.000002084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124290 RMS 0.000038435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000289595 RMS 0.000035169 Search for a saddle point. Step number 57 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 42 45 48 49 50 51 52 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06916 0.00148 0.00184 0.00221 0.00499 Eigenvalues --- 0.00564 0.01442 0.01804 0.01968 0.02091 Eigenvalues --- 0.02325 0.02428 0.02640 0.03010 0.03611 Eigenvalues --- 0.03926 0.04378 0.04705 0.05123 0.05636 Eigenvalues --- 0.05958 0.06258 0.06675 0.07166 0.07380 Eigenvalues --- 0.07755 0.08715 0.09635 0.10570 0.10866 Eigenvalues --- 0.11165 0.11328 0.12471 0.12900 0.14472 Eigenvalues --- 0.15055 0.15172 0.16167 0.17541 0.19264 Eigenvalues --- 0.19956 0.22089 0.23770 0.31283 0.35697 Eigenvalues --- 0.36113 0.37137 0.38717 0.38985 0.39524 Eigenvalues --- 0.39866 0.40004 0.40134 0.40253 0.40354 Eigenvalues --- 0.40513 0.40562 0.40655 0.40797 0.41208 Eigenvalues --- 0.42282 0.43785 0.48791 0.51735 0.52515 Eigenvalues --- 0.95735 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65774 -0.53876 0.15926 0.14758 -0.13602 D2 D59 R3 D4 D10 1 -0.12731 -0.12497 0.12407 0.11316 0.11114 RFO step: Lambda0=1.572931091D-10 Lambda=-5.04607781D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00152439 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02861 0.00000 0.00000 0.00001 0.00001 2.02862 R2 2.02522 0.00000 0.00000 0.00001 0.00001 2.02523 R3 2.60270 0.00001 0.00000 0.00009 0.00009 2.60279 R4 4.15710 0.00001 0.00000 -0.00014 -0.00014 4.15696 R5 6.30012 0.00002 0.00000 0.00528 0.00528 6.30540 R6 2.02953 0.00000 0.00000 0.00001 0.00001 2.02954 R7 2.02398 0.00000 0.00000 0.00001 0.00001 2.02398 R8 4.04226 0.00001 0.00000 -0.00021 -0.00021 4.04205 R9 2.02758 -0.00006 0.00000 -0.00005 -0.00005 2.02753 R10 2.62253 0.00001 0.00000 -0.00003 -0.00003 2.62250 R11 2.58981 0.00009 0.00000 0.00015 0.00015 2.58996 R12 2.02503 0.00000 0.00000 0.00000 0.00000 2.02503 R13 2.59704 -0.00004 0.00000 -0.00009 -0.00009 2.59695 R14 2.02930 0.00000 0.00000 0.00001 0.00001 2.02932 R15 2.64684 0.00011 0.00000 -0.00015 -0.00015 2.64668 R16 2.01761 -0.00001 0.00000 -0.00002 -0.00002 2.01759 R17 2.61042 -0.00001 0.00000 0.00000 0.00000 2.61042 R18 2.71472 0.00000 0.00000 0.00000 0.00000 2.71472 R19 2.72840 0.00005 0.00000 -0.00007 -0.00007 2.72833 R20 2.04579 0.00000 0.00000 0.00001 0.00001 2.04580 R21 2.04720 -0.00001 0.00000 -0.00004 -0.00004 2.04716 R22 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 R23 2.04684 -0.00005 0.00000 -0.00002 -0.00002 2.04682 R24 2.05029 0.00000 0.00000 0.00001 0.00001 2.05030 R25 2.03798 0.00000 0.00000 -0.00001 -0.00001 2.03798 A1 2.00341 0.00000 0.00000 -0.00013 -0.00013 2.00328 A2 2.10084 -0.00001 0.00000 -0.00007 -0.00007 2.10078 A3 1.56807 0.00000 0.00000 0.00005 0.00005 1.56812 A4 1.73266 0.00000 0.00000 0.00061 0.00061 1.73327 A5 2.09479 0.00001 0.00000 0.00017 0.00017 2.09496 A6 1.61367 -0.00001 0.00000 -0.00004 -0.00004 1.61362 A7 0.70861 0.00000 0.00000 0.00060 0.00060 0.70921 A8 1.90063 0.00001 0.00000 0.00002 0.00002 1.90065 A9 2.40604 0.00000 0.00000 -0.00085 -0.00085 2.40519 A10 0.93822 -0.00001 0.00000 -0.00098 -0.00099 0.93723 A11 2.09181 -0.00001 0.00000 -0.00016 -0.00016 2.09165 A12 2.10765 -0.00001 0.00000 -0.00006 -0.00006 2.10759 A13 1.92163 0.00002 0.00000 0.00007 0.00007 1.92170 A14 1.99394 0.00001 0.00000 0.00006 0.00006 1.99399 A15 1.59142 -0.00001 0.00000 0.00001 0.00001 1.59143 A16 1.57925 0.00000 0.00000 0.00029 0.00029 1.57953 A17 2.08263 -0.00007 0.00000 -0.00012 -0.00012 2.08251 A18 2.04477 0.00002 0.00000 -0.00014 -0.00014 2.04464 A19 2.13001 0.00005 0.00000 0.00021 0.00021 2.13023 A20 2.06379 -0.00001 0.00000 -0.00004 -0.00004 2.06374 A21 2.11511 0.00000 0.00000 -0.00007 -0.00007 2.11504 A22 2.08596 0.00001 0.00000 0.00017 0.00017 2.08613 A23 1.77884 -0.00006 0.00000 0.00000 0.00000 1.77884 A24 1.55226 0.00002 0.00000 -0.00009 -0.00009 1.55217 A25 1.77552 -0.00005 0.00000 -0.00007 -0.00007 1.77545 A26 2.12084 -0.00003 0.00000 -0.00016 -0.00016 2.12068 A27 2.07539 0.00011 0.00000 0.00003 0.00003 2.07541 A28 1.99643 -0.00004 0.00000 0.00020 0.00020 1.99663 A29 1.74724 -0.00001 0.00000 0.00005 0.00005 1.74729 A30 1.50154 0.00001 0.00000 -0.00003 -0.00003 1.50150 A31 1.82154 0.00001 0.00000 0.00017 0.00017 1.82171 A32 2.11563 0.00002 0.00000 0.00018 0.00018 2.11581 A33 2.17971 -0.00001 0.00000 -0.00001 -0.00001 2.17970 A34 1.90532 -0.00001 0.00000 -0.00025 -0.00025 1.90507 A35 2.08836 0.00000 0.00000 0.00011 0.00011 2.08846 A36 2.01940 0.00029 0.00000 0.00037 0.00037 2.01977 A37 1.94184 0.00000 0.00000 -0.00009 -0.00009 1.94175 A38 1.94233 0.00000 0.00000 0.00005 0.00005 1.94238 A39 1.84778 0.00000 0.00000 0.00005 0.00005 1.84783 A40 1.90566 0.00000 0.00000 -0.00002 -0.00002 1.90564 A41 1.91037 0.00000 0.00000 0.00002 0.00002 1.91040 A42 1.91502 0.00000 0.00000 -0.00002 -0.00002 1.91500 A43 1.72067 0.00000 0.00000 -0.00104 -0.00104 1.71963 A44 1.93667 0.00007 0.00000 0.00011 0.00011 1.93678 A45 1.93840 -0.00001 0.00000 -0.00001 -0.00001 1.93839 A46 1.85739 -0.00002 0.00000 -0.00003 -0.00003 1.85736 A47 1.90193 -0.00001 0.00000 0.00001 0.00001 1.90194 A48 1.91813 -0.00003 0.00000 -0.00005 -0.00005 1.91809 A49 1.91094 -0.00001 0.00000 -0.00003 -0.00003 1.91091 D1 0.00842 0.00001 0.00000 0.00020 0.00020 0.00862 D2 2.68212 -0.00001 0.00000 -0.00017 -0.00017 2.68195 D3 -1.79996 0.00001 0.00000 0.00022 0.00022 -1.79974 D4 -2.68178 0.00001 0.00000 0.00029 0.00029 -2.68148 D5 -0.00808 -0.00001 0.00000 -0.00008 -0.00008 -0.00816 D6 1.79303 0.00001 0.00000 0.00031 0.00031 1.79334 D7 1.77778 0.00001 0.00000 0.00024 0.00024 1.77803 D8 -1.83171 0.00000 0.00000 -0.00013 -0.00013 -1.83183 D9 -0.03059 0.00001 0.00000 0.00026 0.00026 -0.03034 D10 2.76258 0.00000 0.00000 -0.00096 -0.00096 2.76162 D11 -0.84691 -0.00001 0.00000 -0.00133 -0.00133 -0.84824 D12 0.95421 0.00001 0.00000 -0.00095 -0.00095 0.95326 D13 3.04337 0.00000 0.00000 -0.00026 -0.00026 3.04311 D14 0.93116 -0.00002 0.00000 -0.00044 -0.00044 0.93072 D15 -0.96745 0.00000 0.00000 -0.00017 -0.00017 -0.96762 D16 -1.23611 0.00000 0.00000 -0.00039 -0.00039 -1.23650 D17 2.93486 -0.00002 0.00000 -0.00056 -0.00056 2.93430 D18 1.03626 -0.00001 0.00000 -0.00030 -0.00030 1.03596 D19 0.90990 0.00001 0.00000 -0.00021 -0.00021 0.90969 D20 -1.20231 -0.00001 0.00000 -0.00039 -0.00039 -1.20270 D21 -3.10091 0.00000 0.00000 -0.00012 -0.00012 -3.10104 D22 -1.46580 0.00001 0.00000 0.00062 0.00062 -1.46519 D23 2.70517 -0.00001 0.00000 0.00044 0.00044 2.70561 D24 0.80657 0.00000 0.00000 0.00071 0.00071 0.80727 D25 0.86658 -0.00002 0.00000 -0.00207 -0.00207 0.86450 D26 2.91788 -0.00003 0.00000 -0.00328 -0.00328 2.91461 D27 -1.93841 -0.00001 0.00000 -0.00103 -0.00103 -1.93944 D28 -0.58078 -0.00001 0.00000 -0.00142 -0.00142 -0.58219 D29 -0.85386 0.00003 0.00000 0.00004 0.00004 -0.85383 D30 1.27603 0.00000 0.00000 -0.00015 -0.00015 1.27588 D31 -3.00519 -0.00004 0.00000 0.00004 0.00004 -3.00516 D32 -2.99238 0.00004 0.00000 0.00019 0.00019 -2.99219 D33 -0.86248 0.00001 0.00000 0.00000 0.00000 -0.86248 D34 1.13948 -0.00003 0.00000 0.00018 0.00018 1.13966 D35 1.29657 0.00003 0.00000 0.00012 0.00012 1.29669 D36 -2.85672 0.00000 0.00000 -0.00007 -0.00007 -2.85679 D37 -0.85476 -0.00004 0.00000 0.00012 0.00012 -0.85464 D38 -0.03185 -0.00001 0.00000 -0.00012 -0.00012 -0.03197 D39 2.90417 -0.00002 0.00000 0.00022 0.00022 2.90439 D40 -2.92455 -0.00001 0.00000 0.00010 0.00010 -2.92445 D41 0.01147 -0.00001 0.00000 0.00044 0.00044 0.01191 D42 -1.87362 0.00001 0.00000 -0.00017 -0.00017 -1.87379 D43 2.73135 0.00004 0.00000 -0.00002 -0.00002 2.73133 D44 0.05896 -0.00004 0.00000 -0.00025 -0.00025 0.05871 D45 1.02420 0.00000 0.00000 -0.00039 -0.00039 1.02381 D46 -0.65402 0.00002 0.00000 -0.00024 -0.00024 -0.65426 D47 2.95678 -0.00005 0.00000 -0.00046 -0.00046 2.95632 D48 -1.02488 0.00001 0.00000 -0.00013 -0.00013 -1.02501 D49 0.57178 0.00001 0.00000 -0.00011 -0.00011 0.57167 D50 -3.04193 0.00000 0.00000 -0.00039 -0.00039 -3.04232 D51 1.90858 0.00000 0.00000 0.00018 0.00018 1.90876 D52 -2.77796 0.00000 0.00000 0.00021 0.00021 -2.77775 D53 -0.10848 -0.00001 0.00000 -0.00008 -0.00008 -0.10855 D54 -2.48683 -0.00001 0.00000 0.00376 0.00376 -2.48307 D55 1.86195 0.00004 0.00000 0.00379 0.00379 1.86574 D56 -0.84262 -0.00003 0.00000 0.00368 0.00368 -0.83895 D57 -1.62874 0.00001 0.00000 -0.00198 -0.00198 -1.63071 D58 0.35303 0.00000 0.00000 -0.00177 -0.00177 0.35127 D59 3.07025 0.00000 0.00000 -0.00193 -0.00193 3.06832 D60 -1.22336 -0.00003 0.00000 -0.00052 -0.00052 -1.22387 D61 0.90611 -0.00003 0.00000 -0.00057 -0.00057 0.90554 D62 2.98589 -0.00002 0.00000 -0.00053 -0.00053 2.98536 D63 -1.11858 0.00000 0.00000 -0.00039 -0.00039 -1.11897 D64 0.99981 0.00002 0.00000 -0.00031 -0.00031 0.99950 D65 3.07835 0.00000 0.00000 -0.00037 -0.00037 3.07798 D66 0.01276 0.00002 0.00000 0.00083 0.00083 0.01358 D67 2.16306 0.00002 0.00000 0.00073 0.00073 2.16379 D68 -2.02642 0.00001 0.00000 0.00074 0.00074 -2.02568 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.006303 0.001800 NO RMS Displacement 0.001524 0.001200 NO Predicted change in Energy=-2.522151D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509987 2.136330 -1.407060 2 1 0 2.402286 1.822619 -0.899332 3 1 0 1.325449 1.640268 -2.338953 4 6 0 0.979122 3.385748 -1.174253 5 1 0 1.464635 4.053141 -0.487004 6 1 0 0.386048 3.876331 -1.919055 7 6 0 -1.444985 2.234585 -0.493751 8 1 0 -2.338827 2.520840 -1.013623 9 6 0 -0.920365 0.965222 -0.692224 10 1 0 -1.446532 0.294948 -1.341999 11 6 0 -0.725203 3.233000 0.109142 12 1 0 -0.063557 3.030470 0.930360 13 6 0 0.350427 0.647537 -0.276622 14 1 0 0.773894 1.090704 0.597554 15 8 0 0.988908 -0.550491 -0.532090 16 8 0 -1.223858 4.541394 0.077041 17 6 0 0.533625 -1.382780 -1.610859 18 1 0 -0.429263 -1.823936 -1.386730 19 1 0 0.462373 -0.823642 -2.535981 20 1 0 1.270839 -2.162566 -1.712983 21 6 0 -1.753770 5.040827 1.323730 22 1 0 -2.622356 4.471590 1.631468 23 1 0 -1.007202 4.997846 2.109830 24 1 0 -2.031635 6.067810 1.147227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073499 0.000000 3 H 1.071706 1.807024 0.000000 4 C 1.377339 2.131747 2.126774 0.000000 5 H 2.126670 2.454471 3.044838 1.073987 0.000000 6 H 2.133772 3.053323 2.461456 1.071046 1.801495 7 C 3.094455 3.890464 3.381315 2.768494 3.431192 8 H 3.887932 4.793613 3.994850 3.432588 4.134199 9 C 2.790895 3.437736 2.865499 3.114378 3.907120 10 H 3.483665 4.164508 3.238469 3.932554 4.830106 11 C 2.915070 3.575945 3.568632 2.138963 2.413175 12 H 2.956191 3.299554 3.814499 2.375458 2.321669 13 C 2.199767 2.445140 2.487848 2.949372 3.589409 14 H 2.377739 2.329813 3.037977 2.906655 3.229461 15 O 2.873344 2.786424 2.859622 3.988289 4.628367 16 O 3.932022 4.636158 4.555494 2.784668 2.790078 17 C 3.657725 3.777930 3.208727 4.809153 5.628416 18 H 4.409628 4.642477 3.998307 5.400880 6.239904 19 H 3.336674 3.666685 2.618124 4.454245 5.383851 20 H 4.316398 4.221836 3.854396 5.582035 6.338422 21 C 5.152226 5.707159 5.870318 4.055602 3.822619 22 H 5.635810 6.218442 6.274216 4.692736 4.622393 23 H 5.185849 5.546326 6.042041 4.162877 3.707559 24 H 5.875713 6.470680 6.559465 4.652675 4.353562 6 7 8 9 10 6 H 0.000000 7 C 2.842447 0.000000 8 H 3.175234 1.072922 0.000000 9 C 3.418536 1.387769 2.129620 0.000000 10 H 4.064191 2.117007 2.420458 1.071599 0.000000 11 C 2.400487 1.370547 2.090826 2.413109 3.355335 12 H 3.006126 2.137725 3.035728 2.762634 3.815667 13 C 3.622701 2.406111 3.359244 1.374249 2.118586 14 H 3.774051 2.724488 3.785527 2.133023 3.053749 15 O 4.678020 3.698913 4.553984 2.443021 2.702237 16 O 2.649246 2.386643 2.552516 3.670542 4.482807 17 C 5.270201 4.271787 4.883229 2.910514 2.609229 18 H 5.782833 4.277932 4.760538 2.915977 2.350852 19 H 4.740904 4.142641 4.620591 2.917437 2.514111 20 H 6.106849 5.310101 5.954250 3.953022 3.682541 21 C 4.055925 3.357615 3.486524 4.622683 5.451961 22 H 4.691593 3.302567 3.298837 4.537724 5.260077 23 H 4.408045 3.821766 4.202944 4.911324 5.850246 24 H 4.477707 4.210769 4.164689 5.536687 6.313836 11 12 13 14 15 11 C 0.000000 12 H 1.073868 0.000000 13 C 2.826732 2.703064 0.000000 14 H 2.659938 2.138872 1.067664 0.000000 15 O 4.202876 4.008706 1.381374 2.003959 0.000000 16 O 1.400564 2.087425 4.214922 4.021095 5.585219 17 C 5.084140 5.127494 2.436378 3.324597 1.436569 18 H 5.281839 5.391466 2.819298 3.725601 2.088847 19 H 4.986317 5.210211 2.698444 3.685215 2.089839 20 H 6.034605 5.977918 3.287396 4.021108 2.018113 21 C 2.408612 2.655766 5.127355 4.745512 6.498399 22 H 2.729610 3.019243 5.205922 4.902436 6.553130 23 H 2.682714 2.480360 5.144268 4.552476 6.461288 24 H 3.289457 3.625713 6.089410 5.739748 7.466304 16 17 18 19 20 16 O 0.000000 17 C 6.405747 0.000000 18 H 6.579623 1.082592 0.000000 19 H 6.201199 1.083312 1.765328 0.000000 20 H 7.373654 1.077952 1.763933 1.767388 0.000000 21 C 1.443771 7.423390 7.498393 7.362110 8.382050 22 H 2.092107 7.399091 7.317980 7.410983 8.387750 23 H 2.094641 7.545201 7.687435 7.591636 8.430592 24 H 2.031686 8.348586 8.442049 8.202329 9.318059 21 22 23 24 21 C 0.000000 22 H 1.083132 0.000000 23 H 1.084972 1.764794 0.000000 24 H 1.078451 1.769565 1.766604 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768867 1.756096 0.131950 2 1 0 -1.199852 2.191517 -0.749559 3 1 0 -1.429564 1.699132 0.973846 4 6 0 0.594473 1.782012 0.326103 5 1 0 1.229585 2.247292 -0.404373 6 1 0 1.007699 1.753323 1.313808 7 6 0 0.611597 -0.971875 0.609600 8 1 0 1.015025 -1.416508 1.498819 9 6 0 -0.756879 -1.023295 0.384808 10 1 0 -1.369186 -1.536352 1.099076 11 6 0 1.434671 -0.137995 -0.101449 12 1 0 1.277054 0.048192 -1.147243 13 6 0 -1.349474 -0.243063 -0.578846 14 1 0 -0.835430 0.009364 -1.479925 15 8 0 -2.711026 -0.149142 -0.792273 16 8 0 2.758793 0.029846 0.322947 17 6 0 -3.622086 -0.529479 0.251300 18 1 0 -3.615018 -1.600753 0.407272 19 1 0 -3.382097 -0.032415 1.183446 20 1 0 -4.599326 -0.221853 -0.083885 21 6 0 3.763721 -0.613344 -0.490011 22 1 0 3.650004 -1.690243 -0.466959 23 1 0 3.708005 -0.274697 -1.519272 24 1 0 4.718026 -0.335975 -0.071173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8747529 0.6439681 0.5759095 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.4229785790 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102336134 A.U. after 10 cycles Convg = 0.5830D-08 -V/T = 2.0025 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 0.000010373 0.000032895 -0.000011010 2 1 -0.000008562 0.000005611 0.000018228 3 1 0.000022832 -0.000011422 0.000002946 4 6 -0.000017951 -0.000027690 -0.000032036 5 1 0.000005660 -0.000003296 -0.000003518 6 1 -0.000001435 -0.000002719 0.000001761 7 6 0.000017517 -0.000006218 -0.000060267 8 1 0.000037430 -0.000038618 -0.000009665 9 6 -0.000028710 0.000005315 0.000045603 10 1 -0.000000429 -0.000003850 0.000003546 11 6 -0.000095971 -0.000105669 -0.000033741 12 1 0.000020676 0.000029872 -0.000008468 13 6 0.000033508 0.000018016 -0.000027087 14 1 0.000003364 -0.000002108 0.000001950 15 8 -0.000037507 -0.000050681 0.000022155 16 8 0.000091633 0.000069672 0.000117391 17 6 0.000054946 0.000024624 -0.000019825 18 1 0.000005453 -0.000012268 -0.000003575 19 1 -0.000061425 0.000003293 -0.000000947 20 1 0.000009018 0.000009027 0.000000156 21 6 -0.000079454 0.000016288 -0.000012170 22 1 0.000024293 0.000044974 0.000013633 23 1 0.000001411 0.000006625 -0.000002416 24 1 -0.000006671 -0.000001674 -0.000002645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117391 RMS 0.000035140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000239260 RMS 0.000028342 Search for a saddle point. Step number 58 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 42 45 48 49 50 51 52 53 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06908 0.00152 0.00172 0.00204 0.00514 Eigenvalues --- 0.00542 0.01441 0.01808 0.01964 0.02095 Eigenvalues --- 0.02337 0.02434 0.02629 0.03021 0.03610 Eigenvalues --- 0.03926 0.04386 0.04705 0.05127 0.05639 Eigenvalues --- 0.05949 0.06259 0.06658 0.07165 0.07378 Eigenvalues --- 0.07767 0.08701 0.09633 0.10570 0.10866 Eigenvalues --- 0.11175 0.11323 0.12471 0.12888 0.14468 Eigenvalues --- 0.15050 0.15175 0.16167 0.17552 0.19264 Eigenvalues --- 0.19945 0.22069 0.23702 0.31248 0.35697 Eigenvalues --- 0.36126 0.37139 0.38717 0.38985 0.39524 Eigenvalues --- 0.39865 0.40004 0.40135 0.40253 0.40355 Eigenvalues --- 0.40513 0.40562 0.40651 0.40797 0.41210 Eigenvalues --- 0.42267 0.43782 0.48790 0.51750 0.52514 Eigenvalues --- 0.94167 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65776 -0.53822 0.15915 0.14762 -0.13595 D2 R3 D59 D4 D10 1 -0.12780 0.12411 -0.12405 0.11293 0.11103 RFO step: Lambda0=1.485963227D-10 Lambda=-4.66600800D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144839 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02862 0.00000 0.00000 0.00001 0.00001 2.02863 R2 2.02523 0.00000 0.00000 -0.00001 -0.00001 2.02522 R3 2.60279 -0.00002 0.00000 -0.00006 -0.00006 2.60273 R4 4.15696 0.00000 0.00000 -0.00008 -0.00008 4.15688 R5 6.30540 0.00000 0.00000 0.00389 0.00389 6.30929 R6 2.02954 0.00000 0.00000 -0.00001 -0.00001 2.02953 R7 2.02398 0.00000 0.00000 0.00000 0.00000 2.02398 R8 4.04205 0.00002 0.00000 -0.00009 -0.00009 4.04197 R9 2.02753 -0.00004 0.00000 0.00000 0.00000 2.02753 R10 2.62250 0.00000 0.00000 -0.00002 -0.00002 2.62249 R11 2.58996 0.00004 0.00000 -0.00008 -0.00008 2.58988 R12 2.02503 0.00000 0.00000 0.00000 0.00000 2.02503 R13 2.59695 0.00000 0.00000 0.00011 0.00010 2.59706 R14 2.02932 0.00000 0.00000 -0.00001 -0.00001 2.02931 R15 2.64668 0.00011 0.00000 0.00004 0.00004 2.64672 R16 2.01759 0.00000 0.00000 0.00001 0.00001 2.01761 R17 2.61042 0.00002 0.00000 0.00006 0.00006 2.61048 R18 2.71472 0.00000 0.00000 -0.00003 -0.00003 2.71469 R19 2.72833 0.00004 0.00000 -0.00006 -0.00006 2.72827 R20 2.04580 0.00000 0.00000 0.00002 0.00002 2.04582 R21 2.04716 0.00000 0.00000 0.00003 0.00003 2.04719 R22 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 R23 2.04682 -0.00004 0.00000 0.00000 0.00000 2.04682 R24 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R25 2.03798 0.00000 0.00000 0.00000 0.00000 2.03798 A1 2.00328 0.00000 0.00000 -0.00002 -0.00002 2.00326 A2 2.10078 0.00000 0.00000 -0.00013 -0.00013 2.10064 A3 1.56812 0.00000 0.00000 0.00034 0.00034 1.56846 A4 1.73327 0.00001 0.00000 0.00203 0.00203 1.73530 A5 2.09496 0.00000 0.00000 0.00014 0.00014 2.09510 A6 1.61362 0.00000 0.00000 -0.00034 -0.00034 1.61328 A7 0.70921 0.00000 0.00000 -0.00026 -0.00026 0.70895 A8 1.90065 0.00000 0.00000 0.00001 0.00001 1.90066 A9 2.40519 -0.00001 0.00000 -0.00206 -0.00205 2.40313 A10 0.93723 0.00000 0.00000 -0.00079 -0.00079 0.93644 A11 2.09165 -0.00001 0.00000 0.00011 0.00011 2.09176 A12 2.10759 0.00000 0.00000 -0.00001 -0.00001 2.10759 A13 1.92170 0.00003 0.00000 0.00009 0.00009 1.92179 A14 1.99399 0.00000 0.00000 -0.00008 -0.00008 1.99391 A15 1.59143 -0.00001 0.00000 -0.00038 -0.00038 1.59105 A16 1.57953 -0.00002 0.00000 0.00021 0.00021 1.57975 A17 2.08251 -0.00004 0.00000 0.00009 0.00009 2.08260 A18 2.04464 0.00003 0.00000 0.00009 0.00009 2.04473 A19 2.13023 0.00001 0.00000 -0.00013 -0.00013 2.13009 A20 2.06374 -0.00001 0.00000 -0.00006 -0.00006 2.06368 A21 2.11504 0.00002 0.00000 0.00020 0.00020 2.11523 A22 2.08613 -0.00001 0.00000 -0.00017 -0.00017 2.08596 A23 1.77884 -0.00004 0.00000 -0.00020 -0.00020 1.77864 A24 1.55217 0.00001 0.00000 0.00012 0.00012 1.55229 A25 1.77545 -0.00003 0.00000 0.00004 0.00004 1.77549 A26 2.12068 -0.00001 0.00000 0.00015 0.00015 2.12083 A27 2.07541 0.00008 0.00000 -0.00005 -0.00005 2.07536 A28 1.99663 -0.00005 0.00000 -0.00007 -0.00007 1.99656 A29 1.74729 -0.00001 0.00000 0.00036 0.00036 1.74766 A30 1.50150 0.00001 0.00000 -0.00020 -0.00020 1.50130 A31 1.82171 0.00000 0.00000 -0.00009 -0.00009 1.82162 A32 2.11581 0.00000 0.00000 -0.00011 -0.00011 2.11570 A33 2.17970 0.00000 0.00000 -0.00012 -0.00012 2.17958 A34 1.90507 0.00000 0.00000 0.00018 0.00018 1.90526 A35 2.08846 0.00000 0.00000 0.00004 0.00004 2.08850 A36 2.01977 0.00024 0.00000 0.00014 0.00014 2.01992 A37 1.94175 0.00000 0.00000 -0.00008 -0.00008 1.94167 A38 1.94238 0.00002 0.00000 0.00025 0.00025 1.94263 A39 1.84783 -0.00001 0.00000 -0.00002 -0.00002 1.84781 A40 1.90564 -0.00001 0.00000 -0.00016 -0.00016 1.90548 A41 1.91040 0.00000 0.00000 0.00002 0.00002 1.91042 A42 1.91500 0.00000 0.00000 0.00001 0.00001 1.91501 A43 1.71963 -0.00001 0.00000 -0.00101 -0.00101 1.71862 A44 1.93678 0.00006 0.00000 0.00005 0.00005 1.93683 A45 1.93839 -0.00001 0.00000 0.00002 0.00002 1.93841 A46 1.85736 -0.00001 0.00000 -0.00001 -0.00001 1.85735 A47 1.90194 -0.00001 0.00000 0.00000 0.00000 1.90194 A48 1.91809 -0.00002 0.00000 -0.00003 -0.00003 1.91805 A49 1.91091 0.00000 0.00000 -0.00002 -0.00002 1.91089 D1 0.00862 0.00001 0.00000 0.00079 0.00079 0.00942 D2 2.68195 0.00000 0.00000 0.00083 0.00083 2.68277 D3 -1.79974 0.00000 0.00000 0.00116 0.00116 -1.79858 D4 -2.68148 0.00000 0.00000 0.00082 0.00082 -2.68066 D5 -0.00816 0.00000 0.00000 0.00085 0.00085 -0.00731 D6 1.79334 0.00000 0.00000 0.00118 0.00118 1.79452 D7 1.77803 0.00000 0.00000 0.00117 0.00117 1.77919 D8 -1.83183 -0.00001 0.00000 0.00120 0.00120 -1.83063 D9 -0.03034 0.00000 0.00000 0.00153 0.00153 -0.02881 D10 2.76162 0.00000 0.00000 0.00064 0.00064 2.76226 D11 -0.84824 0.00000 0.00000 0.00067 0.00067 -0.84756 D12 0.95326 0.00000 0.00000 0.00100 0.00100 0.95426 D13 3.04311 -0.00001 0.00000 -0.00157 -0.00157 3.04154 D14 0.93072 0.00000 0.00000 -0.00143 -0.00143 0.92929 D15 -0.96762 -0.00001 0.00000 -0.00157 -0.00157 -0.96918 D16 -1.23650 -0.00001 0.00000 -0.00157 -0.00158 -1.23808 D17 2.93430 0.00000 0.00000 -0.00144 -0.00144 2.93286 D18 1.03596 -0.00001 0.00000 -0.00158 -0.00158 1.03438 D19 0.90969 0.00000 0.00000 -0.00156 -0.00156 0.90813 D20 -1.20270 0.00000 0.00000 -0.00143 -0.00143 -1.20412 D21 -3.10104 -0.00001 0.00000 -0.00156 -0.00157 -3.10260 D22 -1.46519 0.00000 0.00000 0.00084 0.00084 -1.46435 D23 2.70561 0.00000 0.00000 0.00098 0.00098 2.70659 D24 0.80727 0.00000 0.00000 0.00084 0.00084 0.80811 D25 0.86450 -0.00001 0.00000 -0.00320 -0.00320 0.86131 D26 2.91461 -0.00002 0.00000 -0.00562 -0.00562 2.90899 D27 -1.93944 -0.00001 0.00000 -0.00292 -0.00292 -1.94236 D28 -0.58219 -0.00001 0.00000 -0.00188 -0.00188 -0.58408 D29 -0.85383 0.00001 0.00000 -0.00139 -0.00139 -0.85521 D30 1.27588 0.00000 0.00000 -0.00122 -0.00123 1.27466 D31 -3.00516 -0.00004 0.00000 -0.00127 -0.00127 -3.00643 D32 -2.99219 0.00002 0.00000 -0.00136 -0.00136 -2.99355 D33 -0.86248 0.00001 0.00000 -0.00120 -0.00120 -0.86368 D34 1.13966 -0.00003 0.00000 -0.00124 -0.00124 1.13842 D35 1.29669 0.00002 0.00000 -0.00128 -0.00128 1.29541 D36 -2.85679 0.00001 0.00000 -0.00111 -0.00111 -2.85790 D37 -0.85464 -0.00004 0.00000 -0.00116 -0.00116 -0.85580 D38 -0.03197 -0.00001 0.00000 0.00012 0.00012 -0.03185 D39 2.90439 -0.00002 0.00000 -0.00007 -0.00007 2.90432 D40 -2.92445 -0.00001 0.00000 -0.00014 -0.00014 -2.92459 D41 0.01191 -0.00003 0.00000 -0.00032 -0.00032 0.01158 D42 -1.87379 0.00001 0.00000 0.00007 0.00007 -1.87372 D43 2.73133 0.00002 0.00000 0.00001 0.00001 2.73134 D44 0.05871 -0.00003 0.00000 -0.00003 -0.00003 0.05868 D45 1.02381 0.00001 0.00000 0.00032 0.00032 1.02413 D46 -0.65426 0.00002 0.00000 0.00026 0.00026 -0.65399 D47 2.95632 -0.00003 0.00000 0.00022 0.00022 2.95653 D48 -1.02501 0.00001 0.00000 0.00055 0.00055 -1.02446 D49 0.57167 0.00001 0.00000 0.00051 0.00051 0.57218 D50 -3.04232 0.00002 0.00000 0.00042 0.00042 -3.04190 D51 1.90876 0.00000 0.00000 0.00037 0.00037 1.90913 D52 -2.77775 -0.00001 0.00000 0.00034 0.00034 -2.77741 D53 -0.10855 0.00000 0.00000 0.00025 0.00025 -0.10831 D54 -2.48307 -0.00002 0.00000 0.00288 0.00288 -2.48019 D55 1.86574 0.00002 0.00000 0.00312 0.00312 1.86886 D56 -0.83895 -0.00003 0.00000 0.00301 0.00301 -0.83593 D57 -1.63071 0.00002 0.00000 -0.00150 -0.00150 -1.63222 D58 0.35127 0.00000 0.00000 -0.00116 -0.00116 0.35010 D59 3.06832 0.00001 0.00000 -0.00130 -0.00130 3.06702 D60 -1.22387 -0.00002 0.00000 -0.00118 -0.00118 -1.22505 D61 0.90554 -0.00002 0.00000 -0.00127 -0.00127 0.90426 D62 2.98536 -0.00002 0.00000 -0.00114 -0.00114 2.98422 D63 -1.11897 0.00000 0.00000 -0.00059 -0.00059 -1.11955 D64 0.99950 0.00002 0.00000 -0.00054 -0.00054 0.99896 D65 3.07798 0.00000 0.00000 -0.00056 -0.00056 3.07742 D66 0.01358 0.00001 0.00000 0.00141 0.00141 0.01499 D67 2.16379 0.00001 0.00000 0.00135 0.00135 2.16514 D68 -2.02568 0.00001 0.00000 0.00128 0.00128 -2.02440 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005510 0.001800 NO RMS Displacement 0.001449 0.001200 NO Predicted change in Energy=-2.332372D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510576 2.136843 -1.405632 2 1 0 2.402430 1.824263 -0.896416 3 1 0 1.327942 1.640139 -2.337553 4 6 0 0.978261 3.385845 -1.174096 5 1 0 1.462493 4.054299 -0.486987 6 1 0 0.385200 3.875271 -1.919667 7 6 0 -1.445581 2.234080 -0.494792 8 1 0 -2.339258 2.520135 -1.015061 9 6 0 -0.920462 0.964891 -0.692998 10 1 0 -1.446083 0.294526 -1.343123 11 6 0 -0.726398 3.232499 0.108709 12 1 0 -0.065063 3.030086 0.930200 13 6 0 0.350277 0.647374 -0.276924 14 1 0 0.773085 1.090290 0.597708 15 8 0 0.989094 -0.550448 -0.532698 16 8 0 -1.225439 4.540768 0.076634 17 6 0 0.533547 -1.383011 -1.611123 18 1 0 -0.428493 -1.825445 -1.385834 19 1 0 0.460233 -0.823890 -2.536112 20 1 0 1.271641 -2.161819 -1.714351 21 6 0 -1.752535 5.041351 1.324019 22 1 0 -2.620646 4.472661 1.634100 23 1 0 -1.004308 4.998817 2.108567 24 1 0 -2.030474 6.068270 1.147263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073503 0.000000 3 H 1.071703 1.807014 0.000000 4 C 1.377307 2.131643 2.126828 0.000000 5 H 2.126702 2.454420 3.044810 1.073980 0.000000 6 H 2.133738 3.053342 2.461546 1.071044 1.801439 7 C 3.094827 3.890558 3.382450 2.768217 3.430766 8 H 3.888533 4.793946 3.996466 3.432299 4.133502 9 C 2.791284 3.438242 2.866329 3.114100 3.907090 10 H 3.484232 4.165416 3.239565 3.932209 4.829977 11 C 2.915089 3.575328 3.569331 2.138917 2.412769 12 H 2.955780 3.298342 3.814528 2.375532 2.321822 13 C 2.199726 2.445438 2.487490 2.949323 3.590027 14 H 2.377507 2.329354 3.037426 2.907053 3.230665 15 O 2.873237 2.787303 2.858495 3.988222 4.629244 16 O 3.932143 4.635478 4.556501 2.784684 2.789139 17 C 3.658713 3.780229 3.209081 4.809444 5.629473 18 H 4.411361 4.644784 4.000138 5.401975 6.241406 19 H 3.338734 3.670619 2.619882 4.454807 5.385181 20 H 4.316352 4.223334 3.853107 5.581624 6.339005 21 C 5.151219 5.704711 5.870664 4.054445 3.819741 22 H 5.635869 6.216817 6.276030 4.692469 4.620180 23 H 5.183159 5.541984 6.040538 4.160305 3.703258 24 H 5.874728 6.468296 6.559821 4.651516 4.350594 6 7 8 9 10 6 H 0.000000 7 C 2.841749 0.000000 8 H 3.174489 1.072924 0.000000 9 C 3.417569 1.387760 2.129669 0.000000 10 H 4.062972 2.116964 2.420480 1.071602 0.000000 11 C 2.400649 1.370503 2.090847 2.412973 3.355212 12 H 3.006463 2.137770 3.035796 2.762518 3.815561 13 C 3.622037 2.406286 3.359417 1.374304 2.118535 14 H 3.774090 2.724755 3.785784 2.133013 3.053648 15 O 4.677111 3.699010 4.554019 2.443021 2.702009 16 O 2.649955 2.386588 2.552519 3.670455 4.482742 17 C 5.269415 4.271591 4.882914 2.910282 2.608618 18 H 5.783186 4.278805 4.761572 2.916853 2.351933 19 H 4.740016 4.141291 4.618793 2.916012 2.511596 20 H 6.105276 5.309854 5.953847 3.952821 3.682046 21 C 4.056002 3.359027 3.488849 4.623659 5.453431 22 H 4.692680 3.305178 3.302967 4.539874 5.263104 23 H 4.406785 3.823084 4.205117 4.912062 5.851469 24 H 4.477810 4.211823 4.166564 5.537433 6.315034 11 12 13 14 15 11 C 0.000000 12 H 1.073863 0.000000 13 C 2.826803 2.703141 0.000000 14 H 2.660193 2.139124 1.067671 0.000000 15 O 4.202976 4.008933 1.381407 2.004120 0.000000 16 O 1.400585 2.087393 4.215021 4.021370 5.585331 17 C 5.084114 5.127580 2.436419 3.324685 1.436553 18 H 5.282538 5.391871 2.819751 3.725552 2.088782 19 H 4.985726 5.210027 2.698266 3.685483 2.090008 20 H 6.034432 5.977985 3.287350 4.021242 2.018082 21 C 2.408709 2.654777 5.127560 4.745226 6.498626 22 H 2.730017 3.017864 5.206843 4.902239 6.554148 23 H 2.682638 2.479240 5.143980 4.551748 6.460981 24 H 3.289499 3.624985 6.089532 5.739533 7.466424 16 17 18 19 20 16 O 0.000000 17 C 6.405756 0.000000 18 H 6.580472 1.082600 0.000000 19 H 6.200604 1.083326 1.765244 0.000000 20 H 7.373446 1.077952 1.763951 1.767408 0.000000 21 C 1.443739 7.423857 7.499952 7.361929 8.382302 22 H 2.092114 7.400628 7.320633 7.411878 8.389180 23 H 2.094626 7.545119 7.688495 7.590905 8.430264 24 H 2.031647 8.348921 8.443557 8.201996 9.318109 21 22 23 24 21 C 0.000000 22 H 1.083132 0.000000 23 H 1.084974 1.764797 0.000000 24 H 1.078450 1.769542 1.766592 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768032 1.756425 0.131609 2 1 0 -1.197362 2.192166 -0.750556 3 1 0 -1.429989 1.700167 0.972558 4 6 0 0.595046 1.781157 0.327521 5 1 0 1.231542 2.246406 -0.401758 6 1 0 1.006978 1.751453 1.315734 7 6 0 0.611027 -0.972586 0.609780 8 1 0 1.014053 -1.417738 1.498923 9 6 0 -0.757381 -1.023360 0.384482 10 1 0 -1.370109 -1.536398 1.098405 11 6 0 1.434558 -0.138907 -0.100892 12 1 0 1.277273 0.047788 -1.146640 13 6 0 -1.349599 -0.242490 -0.578966 14 1 0 -0.835375 0.009788 -1.479993 15 8 0 -2.711165 -0.147861 -0.792200 16 8 0 2.758708 0.028154 0.323793 17 6 0 -3.622321 -0.529403 0.250826 18 1 0 -3.616388 -1.601039 0.404401 19 1 0 -3.381597 -0.034839 1.184129 20 1 0 -4.599305 -0.219938 -0.083410 21 6 0 3.763889 -0.611849 -0.491306 22 1 0 3.651150 -1.688912 -0.471299 23 1 0 3.707574 -0.270310 -1.519581 24 1 0 4.718089 -0.334856 -0.071982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8749235 0.6439034 0.5759079 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.4176789297 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102336417 A.U. after 8 cycles Convg = 0.8249D-08 -V/T = 2.0025 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 0.000005840 0.000015539 -0.000013791 2 1 -0.000005892 0.000000956 0.000008996 3 1 0.000011569 -0.000013629 0.000004145 4 6 -0.000020745 0.000011967 -0.000029262 5 1 0.000011153 -0.000007852 0.000002749 6 1 0.000005617 -0.000001662 -0.000007338 7 6 0.000022526 -0.000046856 -0.000026338 8 1 0.000044190 -0.000039079 -0.000001496 9 6 0.000011345 -0.000036054 -0.000001430 10 1 -0.000007067 -0.000001071 0.000002072 11 6 -0.000114401 -0.000020541 -0.000015520 12 1 0.000025753 0.000012855 -0.000015389 13 6 -0.000030257 0.000031374 -0.000020285 14 1 0.000019464 -0.000018237 -0.000003294 15 8 -0.000038626 -0.000015978 0.000035201 16 8 0.000110367 0.000050900 0.000103078 17 6 0.000036633 0.000007791 -0.000026795 18 1 0.000005058 -0.000011754 0.000000050 19 1 -0.000033043 0.000015842 0.000013467 20 1 0.000006055 0.000006325 -0.000003117 21 6 -0.000085443 0.000012215 -0.000014382 22 1 0.000024109 0.000041950 0.000013104 23 1 0.000002095 0.000006695 -0.000002374 24 1 -0.000006299 -0.000001698 -0.000002052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114401 RMS 0.000031489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000224168 RMS 0.000027060 Search for a saddle point. Step number 59 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 42 45 48 49 50 51 52 53 54 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06900 0.00136 0.00194 0.00213 0.00518 Eigenvalues --- 0.00542 0.01439 0.01805 0.01959 0.02097 Eigenvalues --- 0.02345 0.02435 0.02623 0.03030 0.03609 Eigenvalues --- 0.03926 0.04387 0.04704 0.05132 0.05640 Eigenvalues --- 0.05945 0.06260 0.06640 0.07164 0.07375 Eigenvalues --- 0.07776 0.08687 0.09632 0.10570 0.10866 Eigenvalues --- 0.11180 0.11318 0.12470 0.12876 0.14467 Eigenvalues --- 0.15046 0.15175 0.16166 0.17560 0.19262 Eigenvalues --- 0.19940 0.22053 0.23648 0.31219 0.35696 Eigenvalues --- 0.36140 0.37139 0.38717 0.38984 0.39524 Eigenvalues --- 0.39864 0.40004 0.40136 0.40253 0.40356 Eigenvalues --- 0.40513 0.40561 0.40649 0.40796 0.41211 Eigenvalues --- 0.42254 0.43782 0.48789 0.51764 0.52511 Eigenvalues --- 0.92923 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65769 -0.53728 0.15877 0.14738 -0.13607 D2 R3 D59 D4 D10 1 -0.12818 0.12402 -0.12151 0.11237 0.11130 RFO step: Lambda0=1.796162170D-09 Lambda=-2.91008449D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083795 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02863 0.00000 0.00000 0.00001 0.00001 2.02864 R2 2.02522 0.00000 0.00000 0.00000 0.00000 2.02522 R3 2.60273 0.00000 0.00000 0.00004 0.00004 2.60278 R4 4.15688 0.00002 0.00000 0.00004 0.00004 4.15692 R5 6.30929 -0.00001 0.00000 0.00006 0.00006 6.30935 R6 2.02953 0.00000 0.00000 0.00000 0.00000 2.02952 R7 2.02398 0.00000 0.00000 0.00001 0.00001 2.02399 R8 4.04197 0.00002 0.00000 -0.00012 -0.00012 4.04184 R9 2.02753 -0.00005 0.00000 -0.00002 -0.00002 2.02751 R10 2.62249 0.00001 0.00000 0.00000 0.00000 2.62249 R11 2.58988 0.00007 0.00000 0.00007 0.00007 2.58995 R12 2.02503 0.00000 0.00000 0.00000 0.00000 2.02503 R13 2.59706 -0.00004 0.00000 -0.00008 -0.00008 2.59698 R14 2.02931 0.00000 0.00000 0.00000 0.00000 2.02931 R15 2.64672 0.00008 0.00000 -0.00009 -0.00009 2.64663 R16 2.01761 0.00000 0.00000 -0.00001 -0.00001 2.01760 R17 2.61048 -0.00001 0.00000 0.00001 0.00001 2.61049 R18 2.71469 0.00000 0.00000 0.00002 0.00002 2.71471 R19 2.72827 0.00004 0.00000 -0.00001 -0.00001 2.72826 R20 2.04582 0.00000 0.00000 0.00001 0.00001 2.04583 R21 2.04719 -0.00001 0.00000 -0.00001 -0.00001 2.04718 R22 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 R23 2.04682 -0.00004 0.00000 -0.00001 -0.00001 2.04681 R24 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R25 2.03798 0.00000 0.00000 0.00000 0.00000 2.03797 A1 2.00326 0.00000 0.00000 -0.00007 -0.00007 2.00319 A2 2.10064 0.00000 0.00000 -0.00010 -0.00010 2.10054 A3 1.56846 0.00000 0.00000 0.00030 0.00030 1.56876 A4 1.73530 0.00000 0.00000 0.00155 0.00155 1.73685 A5 2.09510 0.00001 0.00000 0.00014 0.00014 2.09524 A6 1.61328 -0.00001 0.00000 -0.00042 -0.00042 1.61286 A7 0.70895 -0.00001 0.00000 -0.00068 -0.00067 0.70828 A8 1.90066 0.00001 0.00000 0.00019 0.00019 1.90085 A9 2.40313 0.00000 0.00000 -0.00137 -0.00137 2.40176 A10 0.93644 0.00000 0.00000 -0.00025 -0.00025 0.93619 A11 2.09176 -0.00001 0.00000 0.00002 0.00002 2.09179 A12 2.10759 0.00000 0.00000 -0.00009 -0.00009 2.10749 A13 1.92179 0.00001 0.00000 -0.00011 -0.00011 1.92168 A14 1.99391 0.00001 0.00000 0.00004 0.00004 1.99395 A15 1.59105 0.00000 0.00000 -0.00029 -0.00029 1.59076 A16 1.57975 0.00000 0.00000 0.00049 0.00049 1.58024 A17 2.08260 -0.00005 0.00000 -0.00007 -0.00007 2.08253 A18 2.04473 0.00002 0.00000 -0.00007 -0.00007 2.04466 A19 2.13009 0.00003 0.00000 0.00011 0.00011 2.13021 A20 2.06368 0.00000 0.00000 -0.00002 -0.00002 2.06366 A21 2.11523 0.00000 0.00000 -0.00003 -0.00003 2.11520 A22 2.08596 0.00000 0.00000 0.00009 0.00009 2.08606 A23 1.77864 -0.00004 0.00000 -0.00013 -0.00013 1.77851 A24 1.55229 0.00001 0.00000 -0.00003 -0.00003 1.55226 A25 1.77549 -0.00004 0.00000 0.00000 0.00000 1.77549 A26 2.12083 -0.00002 0.00000 -0.00013 -0.00013 2.12071 A27 2.07536 0.00008 0.00000 0.00008 0.00008 2.07544 A28 1.99656 -0.00003 0.00000 0.00012 0.00012 1.99668 A29 1.74766 -0.00001 0.00000 0.00017 0.00017 1.74782 A30 1.50130 0.00000 0.00000 -0.00003 -0.00003 1.50127 A31 1.82162 0.00001 0.00000 -0.00009 -0.00009 1.82152 A32 2.11570 0.00001 0.00000 0.00015 0.00015 2.11585 A33 2.17958 0.00000 0.00000 -0.00006 -0.00006 2.17952 A34 1.90526 -0.00001 0.00000 -0.00011 -0.00011 1.90514 A35 2.08850 0.00000 0.00000 -0.00004 -0.00004 2.08846 A36 2.01992 0.00022 0.00000 0.00012 0.00012 2.02004 A37 1.94167 0.00000 0.00000 -0.00005 -0.00005 1.94162 A38 1.94263 0.00000 0.00000 -0.00005 -0.00005 1.94258 A39 1.84781 0.00000 0.00000 0.00006 0.00006 1.84787 A40 1.90548 0.00000 0.00000 -0.00001 -0.00001 1.90547 A41 1.91042 0.00000 0.00000 0.00002 0.00002 1.91044 A42 1.91501 0.00000 0.00000 0.00003 0.00003 1.91504 A43 1.71862 0.00001 0.00000 -0.00002 -0.00002 1.71860 A44 1.93683 0.00005 0.00000 0.00004 0.00004 1.93687 A45 1.93841 -0.00001 0.00000 -0.00001 -0.00001 1.93840 A46 1.85735 -0.00001 0.00000 -0.00002 -0.00002 1.85732 A47 1.90194 -0.00001 0.00000 0.00001 0.00001 1.90196 A48 1.91805 -0.00002 0.00000 -0.00001 -0.00001 1.91804 A49 1.91089 0.00000 0.00000 0.00000 0.00000 1.91089 D1 0.00942 0.00000 0.00000 0.00064 0.00064 0.01006 D2 2.68277 0.00000 0.00000 0.00058 0.00058 2.68335 D3 -1.79858 0.00000 0.00000 0.00108 0.00108 -1.79751 D4 -2.68066 0.00000 0.00000 0.00075 0.00075 -2.67991 D5 -0.00731 -0.00001 0.00000 0.00069 0.00069 -0.00662 D6 1.79452 0.00000 0.00000 0.00119 0.00119 1.79571 D7 1.77919 0.00000 0.00000 0.00109 0.00109 1.78029 D8 -1.83063 0.00000 0.00000 0.00103 0.00103 -1.82960 D9 -0.02881 0.00000 0.00000 0.00153 0.00153 -0.02728 D10 2.76226 0.00001 0.00000 0.00135 0.00135 2.76361 D11 -0.84756 0.00000 0.00000 0.00129 0.00129 -0.84628 D12 0.95426 0.00001 0.00000 0.00179 0.00179 0.95605 D13 3.04154 0.00000 0.00000 -0.00125 -0.00125 3.04029 D14 0.92929 -0.00001 0.00000 -0.00141 -0.00141 0.92788 D15 -0.96918 0.00000 0.00000 -0.00128 -0.00128 -0.97047 D16 -1.23808 0.00000 0.00000 -0.00132 -0.00132 -1.23939 D17 2.93286 -0.00001 0.00000 -0.00148 -0.00147 2.93138 D18 1.03438 0.00000 0.00000 -0.00135 -0.00135 1.03303 D19 0.90813 0.00001 0.00000 -0.00130 -0.00131 0.90682 D20 -1.20412 -0.00001 0.00000 -0.00146 -0.00146 -1.20558 D21 -3.10260 0.00000 0.00000 -0.00133 -0.00133 -3.10393 D22 -1.46435 0.00001 0.00000 0.00050 0.00050 -1.46384 D23 2.70659 -0.00001 0.00000 0.00035 0.00035 2.70694 D24 0.80811 0.00000 0.00000 0.00047 0.00047 0.80858 D25 0.86131 -0.00001 0.00000 -0.00203 -0.00203 0.85928 D26 2.90899 -0.00001 0.00000 -0.00376 -0.00376 2.90523 D27 -1.94236 -0.00001 0.00000 -0.00253 -0.00253 -1.94488 D28 -0.58408 0.00000 0.00000 -0.00116 -0.00116 -0.58523 D29 -0.85521 0.00003 0.00000 -0.00119 -0.00119 -0.85641 D30 1.27466 0.00000 0.00000 -0.00135 -0.00135 1.27331 D31 -3.00643 -0.00003 0.00000 -0.00123 -0.00123 -3.00766 D32 -2.99355 0.00003 0.00000 -0.00106 -0.00106 -2.99461 D33 -0.86368 0.00001 0.00000 -0.00121 -0.00121 -0.86489 D34 1.13842 -0.00003 0.00000 -0.00110 -0.00110 1.13732 D35 1.29541 0.00003 0.00000 -0.00110 -0.00111 1.29431 D36 -2.85790 0.00000 0.00000 -0.00126 -0.00126 -2.85916 D37 -0.85580 -0.00003 0.00000 -0.00114 -0.00114 -0.85694 D38 -0.03185 -0.00001 0.00000 0.00011 0.00011 -0.03174 D39 2.90432 -0.00001 0.00000 0.00034 0.00034 2.90466 D40 -2.92459 -0.00001 0.00000 0.00025 0.00025 -2.92433 D41 0.01158 -0.00001 0.00000 0.00049 0.00049 0.01207 D42 -1.87372 0.00001 0.00000 0.00007 0.00007 -1.87365 D43 2.73134 0.00003 0.00000 0.00023 0.00023 2.73157 D44 0.05868 -0.00003 0.00000 0.00002 0.00002 0.05870 D45 1.02413 0.00000 0.00000 -0.00008 -0.00008 1.02406 D46 -0.65399 0.00002 0.00000 0.00008 0.00008 -0.65391 D47 2.95653 -0.00004 0.00000 -0.00013 -0.00013 2.95640 D48 -1.02446 0.00001 0.00000 0.00005 0.00005 -1.02441 D49 0.57218 0.00001 0.00000 0.00014 0.00014 0.57233 D50 -3.04190 0.00001 0.00000 0.00006 0.00006 -3.04184 D51 1.90913 0.00000 0.00000 0.00027 0.00027 1.90940 D52 -2.77741 0.00000 0.00000 0.00037 0.00037 -2.77704 D53 -0.10831 0.00000 0.00000 0.00028 0.00028 -0.10802 D54 -2.48019 -0.00002 0.00000 0.00043 0.00043 -2.47976 D55 1.86886 0.00002 0.00000 0.00056 0.00056 1.86942 D56 -0.83593 -0.00003 0.00000 0.00042 0.00042 -0.83551 D57 -1.63222 0.00001 0.00000 -0.00017 -0.00017 -1.63238 D58 0.35010 0.00000 0.00000 -0.00006 -0.00006 0.35005 D59 3.06702 0.00001 0.00000 -0.00007 -0.00007 3.06695 D60 -1.22505 -0.00002 0.00000 -0.00118 -0.00118 -1.22623 D61 0.90426 -0.00002 0.00000 -0.00126 -0.00126 0.90300 D62 2.98422 -0.00002 0.00000 -0.00122 -0.00122 2.98301 D63 -1.11955 0.00000 0.00000 0.00041 0.00041 -1.11915 D64 0.99896 0.00002 0.00000 0.00044 0.00044 0.99941 D65 3.07742 0.00000 0.00000 0.00042 0.00042 3.07783 D66 0.01499 0.00001 0.00000 0.00110 0.00110 0.01609 D67 2.16514 0.00001 0.00000 0.00100 0.00100 2.16614 D68 -2.02440 0.00001 0.00000 0.00104 0.00104 -2.02337 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003916 0.001800 NO RMS Displacement 0.000838 0.001200 YES Predicted change in Energy=-1.445820D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510918 2.136817 -1.404631 2 1 0 2.402475 1.825122 -0.894344 3 1 0 1.329532 1.639313 -2.336368 4 6 0 0.977771 3.385736 -1.174430 5 1 0 1.461365 4.055141 -0.487798 6 1 0 0.384711 3.874058 -1.920732 7 6 0 -1.445742 2.233881 -0.494790 8 1 0 -2.339438 2.519893 -1.015023 9 6 0 -0.920591 0.964729 -0.693159 10 1 0 -1.446179 0.294472 -1.343422 11 6 0 -0.726606 3.232428 0.108645 12 1 0 -0.065100 3.029960 0.929986 13 6 0 0.349994 0.647132 -0.276809 14 1 0 0.772637 1.089663 0.598092 15 8 0 0.988850 -0.550632 -0.532778 16 8 0 -1.225669 4.540639 0.076582 17 6 0 0.533487 -1.382846 -1.611561 18 1 0 -0.428075 -1.826225 -1.386070 19 1 0 0.459204 -0.823092 -2.536082 20 1 0 1.272172 -2.160966 -1.715746 21 6 0 -1.752088 5.041632 1.324083 22 1 0 -2.619796 4.472823 1.635053 23 1 0 -1.003299 4.999750 2.108130 24 1 0 -2.030495 6.068366 1.147003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073508 0.000000 3 H 1.071702 1.806977 0.000000 4 C 1.377329 2.131606 2.126929 0.000000 5 H 2.126735 2.454374 3.044801 1.073978 0.000000 6 H 2.133708 3.053356 2.461610 1.071049 1.801464 7 C 3.095007 3.890437 3.383350 2.768048 3.430496 8 H 3.888931 4.794059 3.997838 3.432050 4.132923 9 C 2.791455 3.438534 2.866749 3.113948 3.907241 10 H 3.484596 4.166137 3.240233 3.931921 4.829962 11 C 2.914941 3.574583 3.569846 2.138851 2.412430 12 H 2.954992 3.296777 3.814179 2.375442 2.321897 13 C 2.199748 2.445749 2.487107 2.949538 3.590847 14 H 2.377497 2.329085 3.036989 2.907897 3.232269 15 O 2.873163 2.788059 2.857422 3.988336 4.630166 16 O 3.932081 4.634669 4.557309 2.784597 2.788258 17 C 3.658719 3.781346 3.208189 4.809142 5.629876 18 H 4.412000 4.646089 4.000275 5.402381 6.242382 19 H 3.338764 3.672144 2.619312 4.453901 5.384881 20 H 4.315639 4.223883 3.851050 5.580824 6.339056 21 C 5.150829 5.703310 5.871205 4.054219 3.818685 22 H 5.635548 6.215414 6.276794 4.692275 4.619181 23 H 5.182390 5.540073 6.040546 4.159913 3.702121 24 H 5.874480 6.467104 6.560500 4.651368 4.349567 6 7 8 9 10 6 H 0.000000 7 C 2.841487 0.000000 8 H 3.174124 1.072911 0.000000 9 C 3.416862 1.387761 2.129615 0.000000 10 H 4.061882 2.116951 2.420383 1.071601 0.000000 11 C 2.401059 1.370542 2.090828 2.413085 3.355275 12 H 3.006896 2.137732 3.035760 2.762543 3.815581 13 C 3.621704 2.406232 3.359350 1.374263 2.118554 14 H 3.774629 2.724855 3.785856 2.133063 3.053678 15 O 4.676460 3.698945 4.553919 2.442950 2.701983 16 O 2.650834 2.386636 2.552548 3.670519 4.482741 17 C 5.268089 4.271445 4.882717 2.910140 2.608520 18 H 5.782708 4.279543 4.762323 2.917553 2.352809 19 H 4.737871 4.140142 4.617528 2.914876 2.510354 20 H 6.103370 5.309658 5.953585 3.952703 3.682015 21 C 4.056842 3.359406 3.489350 4.624045 5.453869 22 H 4.693527 3.305676 3.303852 4.540330 5.263773 23 H 4.407435 3.823739 4.205834 4.912785 5.852264 24 H 4.478751 4.211971 4.166709 5.537617 6.315180 11 12 13 14 15 11 C 0.000000 12 H 1.073864 0.000000 13 C 2.826906 2.703058 0.000000 14 H 2.660589 2.139325 1.067667 0.000000 15 O 4.203065 4.008881 1.381411 2.004041 0.000000 16 O 1.400538 2.087431 4.215091 4.021745 5.585378 17 C 5.084064 5.127439 2.436400 3.324614 1.436562 18 H 5.283300 5.392439 2.820168 3.725722 2.088761 19 H 4.984774 5.209082 2.697740 3.685094 2.089973 20 H 6.034254 5.977785 3.287304 4.021190 2.018133 21 C 2.408759 2.654819 5.127692 4.745457 6.498775 22 H 2.729958 3.017522 5.206801 4.902006 6.554152 23 H 2.682895 2.479579 5.144377 4.552247 6.461408 24 H 3.289507 3.625160 6.089642 5.739890 7.466541 16 17 18 19 20 16 O 0.000000 17 C 6.405633 0.000000 18 H 6.581220 1.082604 0.000000 19 H 6.199550 1.083320 1.765238 0.000000 20 H 7.373138 1.077952 1.763966 1.767420 0.000000 21 C 1.443734 7.424000 7.501026 7.361092 8.382370 22 H 2.092133 7.400848 7.321805 7.411162 8.389423 23 H 2.094616 7.545552 7.689880 7.590330 8.430638 24 H 2.031624 8.348907 8.444452 8.200970 9.317985 21 22 23 24 21 C 0.000000 22 H 1.083127 0.000000 23 H 1.084974 1.764799 0.000000 24 H 1.078449 1.769528 1.766589 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767776 1.756454 0.130905 2 1 0 -1.195843 2.192190 -0.751882 3 1 0 -1.430847 1.700667 0.971006 4 6 0 0.595102 1.780801 0.328405 5 1 0 1.232562 2.246228 -0.399916 6 1 0 1.005796 1.750622 1.317124 7 6 0 0.610862 -0.972883 0.609598 8 1 0 1.013818 -1.418298 1.498625 9 6 0 -0.757568 -1.023451 0.384379 10 1 0 -1.370299 -1.536499 1.098291 11 6 0 1.434564 -0.139044 -0.100764 12 1 0 1.277169 0.048060 -1.146423 13 6 0 -1.349653 -0.242595 -0.579104 14 1 0 -0.835593 0.009464 -1.480281 15 8 0 -2.711229 -0.147735 -0.792199 16 8 0 2.758665 0.027817 0.323993 17 6 0 -3.622300 -0.529044 0.251000 18 1 0 -3.617361 -1.600796 0.403820 19 1 0 -3.380548 -0.035386 1.184509 20 1 0 -4.599142 -0.218346 -0.082506 21 6 0 3.764013 -0.611344 -0.491555 22 1 0 3.651252 -1.688421 -0.472774 23 1 0 3.707981 -0.268651 -1.519461 24 1 0 4.718109 -0.334848 -0.071671 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8750936 0.6438853 0.5759138 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.4178782785 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102336622 A.U. after 8 cycles Convg = 0.3494D-08 -V/T = 2.0025 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 0.000006463 0.000021577 -0.000020228 2 1 -0.000003744 0.000000413 0.000005991 3 1 0.000003497 -0.000004991 0.000003250 4 6 -0.000007980 -0.000016020 -0.000024395 5 1 0.000006083 -0.000008634 0.000002061 6 1 0.000002701 0.000001827 0.000000156 7 6 0.000016065 -0.000013237 -0.000044607 8 1 0.000033327 -0.000033215 -0.000006659 9 6 -0.000019586 -0.000000086 0.000033538 10 1 -0.000000740 -0.000003528 0.000002797 11 6 -0.000093491 -0.000085427 -0.000029803 12 1 0.000022468 0.000028496 -0.000008264 13 6 0.000015618 0.000000240 -0.000013350 14 1 0.000004697 0.000001384 -0.000001077 15 8 -0.000030333 -0.000028802 0.000023505 16 8 0.000091245 0.000062053 0.000098529 17 6 0.000033648 0.000017817 -0.000018295 18 1 0.000004137 -0.000008326 -0.000002467 19 1 -0.000028055 0.000008590 0.000002945 20 1 0.000006087 0.000006019 -0.000000161 21 6 -0.000079013 0.000011870 -0.000011117 22 1 0.000020868 0.000038200 0.000011410 23 1 0.000001152 0.000004767 -0.000002026 24 1 -0.000005116 -0.000000987 -0.000001736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098529 RMS 0.000029492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000202965 RMS 0.000024045 Search for a saddle point. Step number 60 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 42 44 45 48 49 50 51 52 53 54 55 56 57 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06881 0.00112 0.00195 0.00251 0.00463 Eigenvalues --- 0.00632 0.01438 0.01801 0.01955 0.02100 Eigenvalues --- 0.02351 0.02439 0.02609 0.03042 0.03609 Eigenvalues --- 0.03926 0.04397 0.04704 0.05137 0.05639 Eigenvalues --- 0.05936 0.06260 0.06621 0.07164 0.07372 Eigenvalues --- 0.07782 0.08668 0.09630 0.10570 0.10865 Eigenvalues --- 0.11184 0.11309 0.12469 0.12863 0.14464 Eigenvalues --- 0.15040 0.15176 0.16166 0.17571 0.19263 Eigenvalues --- 0.19925 0.22017 0.23545 0.31167 0.35696 Eigenvalues --- 0.36153 0.37137 0.38718 0.38984 0.39524 Eigenvalues --- 0.39863 0.40004 0.40137 0.40253 0.40357 Eigenvalues --- 0.40513 0.40561 0.40644 0.40796 0.41213 Eigenvalues --- 0.42234 0.43779 0.48788 0.51769 0.52509 Eigenvalues --- 0.90872 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65789 -0.53597 0.15797 0.14701 -0.13653 D2 R3 D59 D4 D10 1 -0.12859 0.12399 -0.11992 0.11163 0.11093 RFO step: Lambda0=1.091012218D-09 Lambda=-3.23714064D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103993 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02864 0.00000 0.00000 0.00001 0.00001 2.02865 R2 2.02522 0.00000 0.00000 -0.00001 -0.00001 2.02522 R3 2.60278 -0.00001 0.00000 -0.00004 -0.00004 2.60273 R4 4.15692 0.00001 0.00000 -0.00013 -0.00013 4.15679 R5 6.30935 -0.00001 0.00000 -0.00068 -0.00068 6.30867 R6 2.02952 0.00000 0.00000 -0.00001 -0.00001 2.02951 R7 2.02399 0.00000 0.00000 0.00000 0.00000 2.02399 R8 4.04184 0.00002 0.00000 0.00002 0.00002 4.04187 R9 2.02751 -0.00003 0.00000 0.00000 0.00000 2.02751 R10 2.62249 0.00000 0.00000 -0.00001 -0.00001 2.62247 R11 2.58995 0.00004 0.00000 -0.00007 -0.00007 2.58988 R12 2.02503 0.00000 0.00000 0.00001 0.00001 2.02504 R13 2.59698 0.00000 0.00000 0.00008 0.00008 2.59706 R14 2.02931 0.00000 0.00000 -0.00001 -0.00001 2.02930 R15 2.64663 0.00010 0.00000 0.00007 0.00007 2.64671 R16 2.01760 0.00000 0.00000 0.00001 0.00001 2.01761 R17 2.61049 0.00001 0.00000 0.00003 0.00003 2.61052 R18 2.71471 0.00000 0.00000 0.00000 0.00000 2.71471 R19 2.72826 0.00004 0.00000 -0.00001 -0.00001 2.72825 R20 2.04583 0.00000 0.00000 0.00001 0.00001 2.04584 R21 2.04718 0.00000 0.00000 0.00003 0.00003 2.04720 R22 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 R23 2.04681 -0.00003 0.00000 -0.00001 -0.00001 2.04680 R24 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R25 2.03797 0.00000 0.00000 0.00000 0.00000 2.03797 A1 2.00319 0.00000 0.00000 -0.00001 -0.00001 2.00317 A2 2.10054 0.00000 0.00000 -0.00015 -0.00015 2.10039 A3 1.56876 0.00000 0.00000 0.00033 0.00033 1.56909 A4 1.73685 0.00000 0.00000 0.00202 0.00202 1.73887 A5 2.09524 0.00000 0.00000 0.00010 0.00010 2.09534 A6 1.61286 0.00000 0.00000 -0.00029 -0.00030 1.61256 A7 0.70828 0.00000 0.00000 -0.00071 -0.00071 0.70757 A8 1.90085 0.00000 0.00000 0.00010 0.00010 1.90095 A9 2.40176 0.00000 0.00000 -0.00181 -0.00181 2.39995 A10 0.93619 0.00000 0.00000 -0.00023 -0.00022 0.93597 A11 2.09179 -0.00001 0.00000 0.00009 0.00009 2.09188 A12 2.10749 0.00000 0.00000 0.00003 0.00003 2.10752 A13 1.92168 0.00002 0.00000 -0.00002 -0.00002 1.92166 A14 1.99395 0.00000 0.00000 -0.00006 -0.00006 1.99389 A15 1.59076 0.00000 0.00000 -0.00038 -0.00038 1.59038 A16 1.58024 -0.00001 0.00000 0.00025 0.00025 1.58049 A17 2.08253 -0.00004 0.00000 0.00002 0.00002 2.08255 A18 2.04466 0.00003 0.00000 0.00011 0.00011 2.04477 A19 2.13021 0.00001 0.00000 -0.00010 -0.00010 2.13011 A20 2.06366 0.00000 0.00000 -0.00004 -0.00004 2.06362 A21 2.11520 0.00001 0.00000 0.00016 0.00016 2.11537 A22 2.08606 -0.00001 0.00000 -0.00016 -0.00016 2.08590 A23 1.77851 -0.00003 0.00000 -0.00021 -0.00022 1.77829 A24 1.55226 0.00001 0.00000 0.00007 0.00007 1.55233 A25 1.77549 -0.00003 0.00000 -0.00005 -0.00005 1.77544 A26 2.12071 -0.00001 0.00000 0.00013 0.00013 2.12084 A27 2.07544 0.00007 0.00000 0.00007 0.00007 2.07551 A28 1.99668 -0.00004 0.00000 -0.00011 -0.00011 1.99657 A29 1.74782 -0.00001 0.00000 0.00032 0.00032 1.74814 A30 1.50127 0.00000 0.00000 -0.00006 -0.00006 1.50121 A31 1.82152 0.00000 0.00000 -0.00019 -0.00019 1.82133 A32 2.11585 0.00000 0.00000 -0.00003 -0.00003 2.11582 A33 2.17952 0.00000 0.00000 -0.00015 -0.00015 2.17937 A34 1.90514 0.00000 0.00000 0.00015 0.00015 1.90529 A35 2.08846 0.00000 0.00000 -0.00005 -0.00005 2.08841 A36 2.02004 0.00020 0.00000 0.00011 0.00011 2.02015 A37 1.94162 0.00000 0.00000 -0.00008 -0.00008 1.94154 A38 1.94258 0.00001 0.00000 0.00013 0.00013 1.94271 A39 1.84787 0.00000 0.00000 0.00002 0.00002 1.84788 A40 1.90547 -0.00001 0.00000 -0.00013 -0.00013 1.90534 A41 1.91044 0.00000 0.00000 0.00002 0.00002 1.91046 A42 1.91504 0.00000 0.00000 0.00005 0.00005 1.91509 A43 1.71860 0.00000 0.00000 -0.00010 -0.00010 1.71850 A44 1.93687 0.00005 0.00000 0.00006 0.00006 1.93693 A45 1.93840 -0.00001 0.00000 0.00000 0.00000 1.93840 A46 1.85732 -0.00001 0.00000 -0.00003 -0.00003 1.85729 A47 1.90196 -0.00001 0.00000 0.00001 0.00001 1.90196 A48 1.91804 -0.00002 0.00000 -0.00003 -0.00003 1.91801 A49 1.91089 0.00000 0.00000 0.00000 0.00000 1.91088 D1 0.01006 0.00000 0.00000 0.00061 0.00061 0.01067 D2 2.68335 0.00000 0.00000 0.00074 0.00074 2.68409 D3 -1.79751 0.00000 0.00000 0.00106 0.00106 -1.79645 D4 -2.67991 0.00000 0.00000 0.00077 0.00076 -2.67915 D5 -0.00662 0.00000 0.00000 0.00089 0.00089 -0.00572 D6 1.79571 0.00000 0.00000 0.00122 0.00122 1.79692 D7 1.78029 0.00000 0.00000 0.00101 0.00102 1.78130 D8 -1.82960 -0.00001 0.00000 0.00114 0.00114 -1.82846 D9 -0.02728 0.00000 0.00000 0.00147 0.00147 -0.02581 D10 2.76361 0.00000 0.00000 0.00136 0.00136 2.76497 D11 -0.84628 0.00000 0.00000 0.00149 0.00149 -0.84479 D12 0.95605 0.00000 0.00000 0.00181 0.00181 0.95786 D13 3.04029 0.00000 0.00000 -0.00147 -0.00147 3.03882 D14 0.92788 0.00000 0.00000 -0.00144 -0.00144 0.92645 D15 -0.97047 0.00000 0.00000 -0.00157 -0.00157 -0.97204 D16 -1.23939 0.00000 0.00000 -0.00147 -0.00147 -1.24087 D17 2.93138 0.00000 0.00000 -0.00144 -0.00144 2.92995 D18 1.03303 0.00000 0.00000 -0.00157 -0.00157 1.03146 D19 0.90682 0.00000 0.00000 -0.00146 -0.00146 0.90536 D20 -1.20558 0.00000 0.00000 -0.00143 -0.00143 -1.20701 D21 -3.10393 0.00000 0.00000 -0.00156 -0.00156 -3.10550 D22 -1.46384 0.00000 0.00000 0.00085 0.00085 -1.46300 D23 2.70694 0.00000 0.00000 0.00088 0.00088 2.70782 D24 0.80858 0.00000 0.00000 0.00075 0.00075 0.80933 D25 0.85928 -0.00001 0.00000 -0.00315 -0.00315 0.85613 D26 2.90523 -0.00001 0.00000 -0.00535 -0.00535 2.89987 D27 -1.94488 -0.00001 0.00000 -0.00364 -0.00364 -1.94852 D28 -0.58523 0.00000 0.00000 -0.00196 -0.00196 -0.58720 D29 -0.85641 0.00002 0.00000 -0.00133 -0.00133 -0.85774 D30 1.27331 0.00001 0.00000 -0.00120 -0.00120 1.27211 D31 -3.00766 -0.00003 0.00000 -0.00130 -0.00130 -3.00896 D32 -2.99461 0.00002 0.00000 -0.00125 -0.00125 -2.99586 D33 -0.86489 0.00001 0.00000 -0.00112 -0.00112 -0.86601 D34 1.13732 -0.00003 0.00000 -0.00122 -0.00122 1.13610 D35 1.29431 0.00002 0.00000 -0.00119 -0.00119 1.29312 D36 -2.85916 0.00001 0.00000 -0.00106 -0.00106 -2.86022 D37 -0.85694 -0.00003 0.00000 -0.00116 -0.00116 -0.85810 D38 -0.03174 0.00000 0.00000 0.00007 0.00007 -0.03167 D39 2.90466 -0.00002 0.00000 -0.00014 -0.00014 2.90452 D40 -2.92433 -0.00001 0.00000 -0.00008 -0.00008 -2.92441 D41 0.01207 -0.00002 0.00000 -0.00029 -0.00029 0.01178 D42 -1.87365 0.00001 0.00000 0.00020 0.00020 -1.87344 D43 2.73157 0.00002 0.00000 0.00022 0.00022 2.73179 D44 0.05870 -0.00002 0.00000 0.00003 0.00003 0.05872 D45 1.02406 0.00001 0.00000 0.00034 0.00034 1.02440 D46 -0.65391 0.00002 0.00000 0.00035 0.00035 -0.65356 D47 2.95640 -0.00003 0.00000 0.00016 0.00016 2.95656 D48 -1.02441 0.00001 0.00000 0.00050 0.00050 -1.02391 D49 0.57233 0.00001 0.00000 0.00061 0.00061 0.57294 D50 -3.04184 0.00002 0.00000 0.00056 0.00056 -3.04128 D51 1.90940 0.00000 0.00000 0.00030 0.00030 1.90970 D52 -2.77704 -0.00001 0.00000 0.00041 0.00041 -2.77663 D53 -0.10802 0.00000 0.00000 0.00036 0.00036 -0.10766 D54 -2.47976 -0.00002 0.00000 0.00021 0.00021 -2.47955 D55 1.86942 0.00001 0.00000 0.00048 0.00048 1.86989 D56 -0.83551 -0.00003 0.00000 0.00024 0.00024 -0.83527 D57 -1.63238 0.00002 0.00000 0.00018 0.00018 -1.63220 D58 0.35005 0.00000 0.00000 0.00035 0.00035 0.35040 D59 3.06695 0.00001 0.00000 0.00027 0.00027 3.06722 D60 -1.22623 -0.00001 0.00000 -0.00229 -0.00229 -1.22853 D61 0.90300 -0.00002 0.00000 -0.00242 -0.00242 0.90058 D62 2.98301 -0.00001 0.00000 -0.00228 -0.00228 2.98072 D63 -1.11915 0.00000 0.00000 0.00069 0.00069 -1.11846 D64 0.99941 0.00001 0.00000 0.00074 0.00074 1.00014 D65 3.07783 0.00000 0.00000 0.00071 0.00071 3.07854 D66 0.01609 0.00001 0.00000 0.00200 0.00200 0.01808 D67 2.16614 0.00001 0.00000 0.00190 0.00190 2.16803 D68 -2.02337 0.00001 0.00000 0.00187 0.00187 -2.02150 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004567 0.001800 NO RMS Displacement 0.001040 0.001200 YES Predicted change in Energy=-1.613186D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511366 2.136527 -1.403544 2 1 0 2.402627 1.825791 -0.892147 3 1 0 1.331252 1.638235 -2.335102 4 6 0 0.977394 3.385323 -1.174732 5 1 0 1.460271 4.055739 -0.488594 6 1 0 0.384202 3.872547 -1.921646 7 6 0 -1.445918 2.233767 -0.494833 8 1 0 -2.339538 2.519703 -1.015238 9 6 0 -0.920777 0.964563 -0.692846 10 1 0 -1.446293 0.294222 -1.343087 11 6 0 -0.726811 3.232271 0.108622 12 1 0 -0.065254 3.029915 0.929945 13 6 0 0.349820 0.646861 -0.276473 14 1 0 0.772338 1.089126 0.598632 15 8 0 0.988567 -0.550893 -0.532850 16 8 0 -1.225727 4.540577 0.076481 17 6 0 0.533370 -1.382427 -1.612227 18 1 0 -0.427292 -1.827521 -1.386246 19 1 0 0.457122 -0.821689 -2.536008 20 1 0 1.273118 -2.159300 -1.718163 21 6 0 -1.751696 5.042005 1.323991 22 1 0 -2.618989 4.473023 1.635783 23 1 0 -1.002454 5.000918 2.107646 24 1 0 -2.030657 6.068514 1.146469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073513 0.000000 3 H 1.071698 1.806971 0.000000 4 C 1.377307 2.131499 2.126967 0.000000 5 H 2.126762 2.454294 3.044759 1.073970 0.000000 6 H 2.133704 3.053379 2.461706 1.071048 1.801422 7 C 3.095277 3.890450 3.384364 2.767812 3.430095 8 H 3.889353 4.794246 3.999215 3.431730 4.132227 9 C 2.791758 3.438961 2.867485 3.113735 3.907234 10 H 3.485038 4.166922 3.241176 3.931603 4.829832 11 C 2.914917 3.573949 3.570485 2.138864 2.412072 12 H 2.954496 3.295508 3.814123 2.375521 2.322024 13 C 2.199678 2.446007 2.486762 2.949558 3.591454 14 H 2.377377 2.328721 3.036561 2.908503 3.233590 15 O 2.872917 2.788779 2.856191 3.988225 4.630931 16 O 3.932125 4.633925 4.558230 2.784580 2.787286 17 C 3.658287 3.782235 3.206800 4.808326 5.629862 18 H 4.412751 4.647500 4.000534 5.402927 6.243509 19 H 3.338405 3.673748 2.618338 4.452270 5.384005 20 H 4.313917 4.223629 3.847761 5.579033 6.338262 21 C 5.150614 5.702079 5.871898 4.054151 3.817711 22 H 5.635295 6.214088 6.277607 4.692127 4.618166 23 H 5.181938 5.538481 6.040847 4.159802 3.701194 24 H 5.874438 6.466117 6.561337 4.651436 4.348709 6 7 8 9 10 6 H 0.000000 7 C 2.840903 0.000000 8 H 3.173408 1.072911 0.000000 9 C 3.416034 1.387754 2.129620 0.000000 10 H 4.060769 2.116924 2.420358 1.071605 0.000000 11 C 2.401311 1.370505 2.090862 2.412981 3.355182 12 H 3.007260 2.137774 3.035856 2.762436 3.815489 13 C 3.621164 2.406372 3.359458 1.374306 2.118500 14 H 3.774902 2.725165 3.786145 2.133089 3.053599 15 O 4.675557 3.698985 4.553849 2.442908 2.701712 16 O 2.651537 2.386683 2.552715 3.670522 4.482783 17 C 5.266188 4.271183 4.882275 2.910011 2.608190 18 H 5.782382 4.280919 4.763684 2.918914 2.354150 19 H 4.734829 4.138087 4.615078 2.913168 2.508248 20 H 6.100389 5.309305 5.953020 3.952590 3.681800 21 C 4.057568 3.359736 3.489923 4.624241 5.454175 22 H 4.694148 3.306038 3.304764 4.540455 5.264148 23 H 4.408088 3.824485 4.206736 4.913410 5.852994 24 H 4.479637 4.212016 4.166827 5.537620 6.315205 11 12 13 14 15 11 C 0.000000 12 H 1.073861 0.000000 13 C 2.826974 2.703087 0.000000 14 H 2.660945 2.139624 1.067674 0.000000 15 O 4.203135 4.009051 1.381427 2.004163 0.000000 16 O 1.400576 2.087391 4.215205 4.022116 5.585467 17 C 5.083780 5.127353 2.436378 3.324692 1.436561 18 H 5.284490 5.393560 2.821004 3.726349 2.088712 19 H 4.983008 5.207741 2.696971 3.684636 2.090074 20 H 6.033730 5.977597 3.287170 4.021267 2.018145 21 C 2.408868 2.654782 5.127880 4.745751 6.499032 22 H 2.729839 3.017006 5.206733 4.901789 6.554171 23 H 2.683317 2.479955 5.144948 4.552925 6.462120 24 H 3.289592 3.625297 6.089808 5.740315 7.466752 16 17 18 19 20 16 O 0.000000 17 C 6.405320 0.000000 18 H 6.582532 1.082611 0.000000 19 H 6.197659 1.083334 1.765174 0.000000 20 H 7.372470 1.077952 1.763984 1.767462 0.000000 21 C 1.443730 7.424031 7.502654 7.359442 8.382302 22 H 2.092167 7.400894 7.323458 7.409472 8.389586 23 H 2.094612 7.546079 7.691922 7.589245 8.431119 24 H 2.031596 8.348722 8.445874 8.199060 9.317616 21 22 23 24 21 C 0.000000 22 H 1.083122 0.000000 23 H 1.084973 1.764799 0.000000 24 H 1.078450 1.769507 1.766586 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767785 1.756401 0.130189 2 1 0 -1.194523 2.192200 -0.753216 3 1 0 -1.431965 1.701046 0.969437 4 6 0 0.594840 1.780383 0.329314 5 1 0 1.233328 2.246013 -0.397965 6 1 0 1.004387 1.749527 1.318487 7 6 0 0.610800 -0.973170 0.609442 8 1 0 1.013574 -1.418761 1.498464 9 6 0 -0.757558 -1.023791 0.383848 10 1 0 -1.370415 -1.537013 1.097533 11 6 0 1.434522 -0.139197 -0.100667 12 1 0 1.277239 0.048308 -1.146268 13 6 0 -1.349687 -0.242689 -0.579470 14 1 0 -0.835724 0.009327 -1.480724 15 8 0 -2.711331 -0.147685 -0.792166 16 8 0 2.758625 0.027700 0.324198 17 6 0 -3.622075 -0.528635 0.251448 18 1 0 -3.618850 -1.600595 0.402898 19 1 0 -3.378565 -0.036708 1.185431 20 1 0 -4.598689 -0.215798 -0.080725 21 6 0 3.764217 -0.610687 -0.491646 22 1 0 3.651383 -1.687773 -0.474112 23 1 0 3.708656 -0.266842 -1.519192 24 1 0 4.718163 -0.334747 -0.071052 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8753508 0.6438794 0.5759310 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.4199245332 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102336806 A.U. after 8 cycles Convg = 0.5017D-08 -V/T = 2.0025 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 0.000006105 0.000014119 -0.000024045 2 1 -0.000001531 -0.000005091 -0.000002437 3 1 -0.000005946 -0.000006589 0.000004646 4 6 -0.000016344 0.000013278 -0.000007100 5 1 0.000009402 -0.000010720 0.000006163 6 1 0.000008561 0.000000389 -0.000007421 7 6 0.000017757 -0.000045906 -0.000016708 8 1 0.000034343 -0.000030304 0.000000919 9 6 0.000007433 -0.000026699 -0.000003147 10 1 -0.000005796 -0.000001499 0.000001499 11 6 -0.000082940 -0.000003520 -0.000017601 12 1 0.000020233 0.000010666 -0.000011498 13 6 -0.000027186 0.000014001 -0.000009661 14 1 0.000013417 -0.000009228 -0.000004558 15 8 -0.000024432 -0.000006303 0.000026577 16 8 0.000085123 0.000036683 0.000076843 17 6 0.000013423 0.000006225 -0.000019378 18 1 0.000003852 -0.000005705 -0.000000429 19 1 -0.000002624 0.000008832 0.000013863 20 1 0.000002489 0.000002770 -0.000002239 21 6 -0.000071076 0.000008737 -0.000011086 22 1 0.000017340 0.000033824 0.000008625 23 1 0.000000820 0.000002483 -0.000001207 24 1 -0.000002424 -0.000000442 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085123 RMS 0.000023618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000172121 RMS 0.000020949 Search for a saddle point. Step number 61 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 42 44 45 48 49 50 51 52 53 54 55 56 57 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06852 0.00121 0.00194 0.00261 0.00390 Eigenvalues --- 0.00834 0.01437 0.01783 0.01950 0.02099 Eigenvalues --- 0.02347 0.02438 0.02588 0.03043 0.03606 Eigenvalues --- 0.03924 0.04399 0.04705 0.05142 0.05637 Eigenvalues --- 0.05927 0.06261 0.06599 0.07163 0.07370 Eigenvalues --- 0.07792 0.08642 0.09629 0.10569 0.10865 Eigenvalues --- 0.11187 0.11299 0.12467 0.12846 0.14461 Eigenvalues --- 0.15033 0.15176 0.16165 0.17567 0.19263 Eigenvalues --- 0.19908 0.21965 0.23417 0.31107 0.35691 Eigenvalues --- 0.36163 0.37134 0.38721 0.38983 0.39525 Eigenvalues --- 0.39861 0.40003 0.40138 0.40253 0.40358 Eigenvalues --- 0.40513 0.40560 0.40639 0.40796 0.41215 Eigenvalues --- 0.42208 0.43776 0.48786 0.51780 0.52505 Eigenvalues --- 0.88340 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65869 -0.53366 0.15707 0.14594 -0.13774 D2 R3 D59 D4 D10 1 -0.12789 0.12381 -0.11900 0.11153 0.11140 RFO step: Lambda0=4.976782875D-10 Lambda=-1.64390907D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051226 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02865 0.00000 0.00000 0.00000 0.00000 2.02865 R2 2.02522 0.00000 0.00000 0.00000 0.00000 2.02522 R3 2.60273 0.00001 0.00000 0.00003 0.00003 2.60277 R4 4.15679 0.00002 0.00000 -0.00009 -0.00009 4.15670 R5 6.30867 -0.00001 0.00000 -0.00172 -0.00172 6.30696 R6 2.02951 0.00000 0.00000 0.00001 0.00001 2.02952 R7 2.02399 0.00000 0.00000 0.00000 0.00000 2.02399 R8 4.04187 0.00001 0.00000 0.00011 0.00011 4.04197 R9 2.02751 -0.00004 0.00000 -0.00002 -0.00002 2.02749 R10 2.62247 0.00000 0.00000 -0.00001 -0.00001 2.62247 R11 2.58988 0.00006 0.00000 0.00006 0.00006 2.58994 R12 2.02504 0.00000 0.00000 0.00000 0.00000 2.02504 R13 2.59706 -0.00003 0.00000 -0.00005 -0.00005 2.59702 R14 2.02930 0.00000 0.00000 0.00000 0.00000 2.02931 R15 2.64671 0.00006 0.00000 -0.00006 -0.00006 2.64665 R16 2.01761 0.00000 0.00000 0.00000 0.00000 2.01761 R17 2.61052 -0.00001 0.00000 0.00000 0.00000 2.61052 R18 2.71471 0.00000 0.00000 0.00002 0.00002 2.71473 R19 2.72825 0.00003 0.00000 0.00001 0.00001 2.72826 R20 2.04584 0.00000 0.00000 0.00000 0.00000 2.04584 R21 2.04720 -0.00001 0.00000 -0.00003 -0.00003 2.04718 R22 2.03703 0.00000 0.00000 0.00000 0.00000 2.03704 R23 2.04680 -0.00003 0.00000 -0.00001 -0.00001 2.04679 R24 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R25 2.03797 0.00000 0.00000 0.00000 0.00000 2.03797 A1 2.00317 0.00000 0.00000 -0.00004 -0.00004 2.00313 A2 2.10039 0.00000 0.00000 -0.00003 -0.00003 2.10036 A3 1.56909 0.00000 0.00000 -0.00002 -0.00002 1.56907 A4 1.73887 -0.00001 0.00000 0.00019 0.00019 1.73907 A5 2.09534 0.00000 0.00000 0.00004 0.00004 2.09538 A6 1.61256 -0.00001 0.00000 0.00002 0.00002 1.61258 A7 0.70757 0.00000 0.00000 -0.00011 -0.00011 0.70746 A8 1.90095 0.00001 0.00000 0.00006 0.00006 1.90100 A9 2.39995 0.00001 0.00000 -0.00014 -0.00014 2.39982 A10 0.93597 0.00000 0.00000 0.00005 0.00005 0.93602 A11 2.09188 -0.00001 0.00000 -0.00007 -0.00007 2.09180 A12 2.10752 0.00000 0.00000 0.00001 0.00001 2.10753 A13 1.92166 0.00001 0.00000 -0.00003 -0.00003 1.92163 A14 1.99389 0.00001 0.00000 0.00004 0.00004 1.99393 A15 1.59038 0.00000 0.00000 0.00001 0.00001 1.59038 A16 1.58049 0.00000 0.00000 0.00009 0.00009 1.58058 A17 2.08255 -0.00004 0.00000 -0.00009 -0.00009 2.08246 A18 2.04477 0.00001 0.00000 -0.00005 -0.00005 2.04472 A19 2.13011 0.00003 0.00000 0.00011 0.00011 2.13022 A20 2.06362 0.00000 0.00000 0.00000 0.00000 2.06363 A21 2.11537 0.00000 0.00000 -0.00005 -0.00005 2.11532 A22 2.08590 0.00000 0.00000 0.00006 0.00006 2.08596 A23 1.77829 -0.00003 0.00000 -0.00001 -0.00001 1.77828 A24 1.55233 0.00001 0.00000 -0.00011 -0.00011 1.55222 A25 1.77544 -0.00003 0.00000 -0.00009 -0.00009 1.77535 A26 2.12084 -0.00002 0.00000 -0.00009 -0.00009 2.12075 A27 2.07551 0.00006 0.00000 0.00009 0.00009 2.07560 A28 1.99657 -0.00003 0.00000 0.00009 0.00009 1.99666 A29 1.74814 -0.00001 0.00000 0.00001 0.00001 1.74815 A30 1.50121 0.00000 0.00000 0.00009 0.00009 1.50130 A31 1.82133 0.00000 0.00000 -0.00001 0.00000 1.82133 A32 2.11582 0.00001 0.00000 0.00012 0.00012 2.11594 A33 2.17937 0.00000 0.00000 -0.00004 -0.00004 2.17933 A34 1.90529 -0.00001 0.00000 -0.00011 -0.00011 1.90518 A35 2.08841 0.00000 0.00000 -0.00004 -0.00004 2.08837 A36 2.02015 0.00017 0.00000 0.00012 0.00012 2.02026 A37 1.94154 0.00000 0.00000 -0.00003 -0.00003 1.94151 A38 1.94271 0.00000 0.00000 -0.00007 -0.00007 1.94264 A39 1.84788 0.00000 0.00000 0.00006 0.00006 1.84794 A40 1.90534 0.00000 0.00000 0.00001 0.00001 1.90536 A41 1.91046 0.00000 0.00000 0.00001 0.00001 1.91047 A42 1.91509 0.00000 0.00000 0.00002 0.00002 1.91511 A43 1.71850 0.00001 0.00000 0.00036 0.00036 1.71886 A44 1.93693 0.00004 0.00000 0.00005 0.00005 1.93698 A45 1.93840 -0.00001 0.00000 -0.00002 -0.00002 1.93838 A46 1.85729 -0.00001 0.00000 -0.00004 -0.00004 1.85725 A47 1.90196 -0.00001 0.00000 0.00002 0.00002 1.90198 A48 1.91801 -0.00002 0.00000 -0.00002 -0.00002 1.91799 A49 1.91088 0.00000 0.00000 0.00000 0.00000 1.91088 D1 0.01067 0.00000 0.00000 -0.00012 -0.00012 0.01055 D2 2.68409 0.00000 0.00000 -0.00017 -0.00017 2.68392 D3 -1.79645 0.00000 0.00000 -0.00007 -0.00007 -1.79651 D4 -2.67915 0.00000 0.00000 -0.00003 -0.00003 -2.67918 D5 -0.00572 -0.00001 0.00000 -0.00008 -0.00008 -0.00580 D6 1.79692 0.00000 0.00000 0.00002 0.00002 1.79694 D7 1.78130 0.00000 0.00000 -0.00011 -0.00011 1.78119 D8 -1.82846 -0.00001 0.00000 -0.00016 -0.00016 -1.82862 D9 -0.02581 0.00000 0.00000 -0.00006 -0.00006 -0.02588 D10 2.76497 0.00000 0.00000 0.00007 0.00007 2.76504 D11 -0.84479 0.00000 0.00000 0.00002 0.00002 -0.84477 D12 0.95786 0.00000 0.00000 0.00012 0.00012 0.95798 D13 3.03882 0.00001 0.00000 0.00005 0.00005 3.03887 D14 0.92645 0.00000 0.00000 -0.00008 -0.00008 0.92636 D15 -0.97204 0.00000 0.00000 0.00000 0.00000 -0.97203 D16 -1.24087 0.00000 0.00000 0.00001 0.00001 -1.24086 D17 2.92995 0.00000 0.00000 -0.00013 -0.00013 2.92982 D18 1.03146 0.00000 0.00000 -0.00004 -0.00004 1.03142 D19 0.90536 0.00001 0.00000 0.00007 0.00007 0.90543 D20 -1.20701 0.00000 0.00000 -0.00006 -0.00006 -1.20707 D21 -3.10550 0.00001 0.00000 0.00003 0.00003 -3.10547 D22 -1.46300 0.00000 0.00000 0.00030 0.00030 -1.46270 D23 2.70782 -0.00001 0.00000 0.00016 0.00016 2.70798 D24 0.80933 0.00000 0.00000 0.00025 0.00025 0.80959 D25 0.85613 0.00000 0.00000 -0.00091 -0.00091 0.85522 D26 2.89987 0.00000 0.00000 -0.00118 -0.00118 2.89869 D27 -1.94852 0.00000 0.00000 -0.00105 -0.00105 -1.94958 D28 -0.58720 0.00000 0.00000 -0.00075 -0.00075 -0.58795 D29 -0.85774 0.00002 0.00000 0.00016 0.00016 -0.85758 D30 1.27211 0.00000 0.00000 0.00003 0.00003 1.27215 D31 -3.00896 -0.00002 0.00000 0.00009 0.00009 -3.00886 D32 -2.99586 0.00003 0.00000 0.00024 0.00024 -2.99562 D33 -0.86601 0.00001 0.00000 0.00012 0.00012 -0.86590 D34 1.13610 -0.00002 0.00000 0.00018 0.00018 1.13628 D35 1.29312 0.00002 0.00000 0.00020 0.00020 1.29331 D36 -2.86022 0.00000 0.00000 0.00007 0.00007 -2.86015 D37 -0.85810 -0.00002 0.00000 0.00014 0.00014 -0.85797 D38 -0.03167 0.00000 0.00000 -0.00013 -0.00013 -0.03180 D39 2.90452 -0.00001 0.00000 -0.00004 -0.00004 2.90448 D40 -2.92441 -0.00001 0.00000 0.00000 0.00000 -2.92441 D41 0.01178 -0.00001 0.00000 0.00009 0.00009 0.01187 D42 -1.87344 0.00001 0.00000 0.00001 0.00001 -1.87343 D43 2.73179 0.00002 0.00000 0.00019 0.00019 2.73198 D44 0.05872 -0.00002 0.00000 -0.00006 -0.00006 0.05866 D45 1.02440 0.00000 0.00000 -0.00012 -0.00012 1.02428 D46 -0.65356 0.00001 0.00000 0.00005 0.00005 -0.65351 D47 2.95656 -0.00003 0.00000 -0.00020 -0.00020 2.95636 D48 -1.02391 0.00001 0.00000 -0.00005 -0.00005 -1.02397 D49 0.57294 0.00000 0.00000 0.00008 0.00008 0.57302 D50 -3.04128 0.00001 0.00000 -0.00003 -0.00003 -3.04131 D51 1.90970 0.00000 0.00000 0.00003 0.00003 1.90973 D52 -2.77663 0.00000 0.00000 0.00016 0.00016 -2.77647 D53 -0.10766 0.00000 0.00000 0.00005 0.00005 -0.10761 D54 -2.47955 -0.00002 0.00000 -0.00027 -0.00027 -2.47983 D55 1.86989 0.00001 0.00000 -0.00024 -0.00024 1.86965 D56 -0.83527 -0.00003 0.00000 -0.00042 -0.00042 -0.83569 D57 -1.63220 0.00001 0.00000 0.00064 0.00064 -1.63156 D58 0.35040 0.00000 0.00000 0.00062 0.00062 0.35102 D59 3.06722 0.00001 0.00000 0.00057 0.00057 3.06780 D60 -1.22853 -0.00001 0.00000 -0.00131 -0.00131 -1.22983 D61 0.90058 -0.00001 0.00000 -0.00136 -0.00136 0.89922 D62 2.98072 -0.00001 0.00000 -0.00134 -0.00134 2.97938 D63 -1.11846 -0.00001 0.00000 0.00122 0.00122 -1.11724 D64 1.00014 0.00001 0.00000 0.00127 0.00127 1.00141 D65 3.07854 0.00000 0.00000 0.00124 0.00124 3.07978 D66 0.01808 0.00001 0.00000 0.00095 0.00095 0.01903 D67 2.16803 0.00001 0.00000 0.00087 0.00087 2.16891 D68 -2.02150 0.00000 0.00000 0.00091 0.00091 -2.02059 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002711 0.001800 NO RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-8.194423D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511277 2.136211 -1.403407 2 1 0 2.402527 1.825384 -0.892043 3 1 0 1.331116 1.637912 -2.334953 4 6 0 0.977498 3.385110 -1.174602 5 1 0 1.460517 4.055385 -0.488422 6 1 0 0.384454 3.872466 -1.921549 7 6 0 -1.445910 2.233702 -0.494569 8 1 0 -2.339490 2.519656 -1.015010 9 6 0 -0.920888 0.964459 -0.692630 10 1 0 -1.446522 0.294152 -1.342812 11 6 0 -0.726762 3.232271 0.108800 12 1 0 -0.065125 3.029862 0.930049 13 6 0 0.349676 0.646701 -0.276280 14 1 0 0.772303 1.088818 0.598844 15 8 0 0.988304 -0.551111 -0.532675 16 8 0 -1.225474 4.540617 0.076498 17 6 0 0.533435 -1.382212 -1.612536 18 1 0 -0.426831 -1.828175 -1.386581 19 1 0 0.456484 -0.820800 -2.535833 20 1 0 1.273723 -2.158458 -1.719301 21 6 0 -1.751754 5.042292 1.323784 22 1 0 -2.618508 4.472755 1.636038 23 1 0 -1.002367 5.002353 2.107357 24 1 0 -2.031648 6.068444 1.145667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073514 0.000000 3 H 1.071699 1.806946 0.000000 4 C 1.377324 2.131500 2.127008 0.000000 5 H 2.126736 2.454221 3.044766 1.073974 0.000000 6 H 2.133725 3.053366 2.461769 1.071049 1.801450 7 C 3.095229 3.890395 3.384354 2.767868 3.430144 8 H 3.889253 4.794148 3.999135 3.431748 4.132290 9 C 2.791708 3.438901 2.867453 3.113795 3.907252 10 H 3.485029 4.166898 3.241189 3.931690 4.829879 11 C 2.914950 3.573999 3.570543 2.138921 2.412132 12 H 2.954433 3.295466 3.814087 2.375462 2.321926 13 C 2.199629 2.445946 2.486737 2.949581 3.591392 14 H 2.377419 2.328712 3.036600 2.908638 3.233621 15 O 2.872869 2.788709 2.856142 3.988236 4.630848 16 O 3.932059 4.633892 4.558174 2.784517 2.787316 17 C 3.657760 3.781704 3.206139 4.807946 5.629439 18 H 4.412811 4.647400 4.000443 5.403279 6.243801 19 H 3.337497 3.673066 2.617364 4.451302 5.383043 20 H 4.312818 4.222505 3.846393 5.578135 6.337334 21 C 5.150753 5.702319 5.871990 4.054258 3.817953 22 H 5.634961 6.213739 6.277311 4.691900 4.618005 23 H 5.182532 5.539209 6.041418 4.160119 3.701434 24 H 5.874738 6.466663 6.561442 4.651762 4.349467 6 7 8 9 10 6 H 0.000000 7 C 2.841136 0.000000 8 H 3.173608 1.072900 0.000000 9 C 3.416236 1.387751 2.129553 0.000000 10 H 4.061003 2.116925 2.420271 1.071606 0.000000 11 C 2.401451 1.370536 2.090852 2.413078 3.355261 12 H 3.007277 2.137750 3.035836 2.762482 3.815530 13 C 3.621282 2.406314 3.359359 1.374282 2.118516 14 H 3.775117 2.725212 3.786169 2.133135 3.053639 15 O 4.675644 3.698923 4.553732 2.442858 2.701698 16 O 2.651506 2.386748 2.552784 3.670590 4.482830 17 C 5.265865 4.271123 4.882142 2.910009 2.608290 18 H 5.782879 4.281711 4.764448 2.919669 2.354986 19 H 4.733844 4.137130 4.614003 2.912337 2.507559 20 H 6.099488 5.309184 5.952821 3.952592 3.681952 21 C 4.057594 3.359782 3.489855 4.624390 5.454241 22 H 4.694098 3.305727 3.304618 4.540126 5.263822 23 H 4.408174 3.825203 4.207239 4.914382 5.853896 24 H 4.479696 4.211735 4.166196 5.537489 6.314852 11 12 13 14 15 11 C 0.000000 12 H 1.073863 0.000000 13 C 2.827044 2.703099 0.000000 14 H 2.661152 2.139775 1.067672 0.000000 15 O 4.203204 4.009070 1.381427 2.004086 0.000000 16 O 1.400544 2.087424 4.215225 4.022297 5.585481 17 C 5.083754 5.127321 2.436358 3.324643 1.436571 18 H 5.285285 5.394269 2.821480 3.726753 2.088698 19 H 4.982122 5.206920 2.696396 3.684099 2.090026 20 H 6.033561 5.977477 3.287110 4.021196 2.018194 21 C 2.408936 2.655112 5.128103 4.746195 6.499271 22 H 2.729461 3.016641 5.206319 4.901469 6.553750 23 H 2.683911 2.480966 5.146012 4.554209 6.463242 24 H 3.289635 3.625835 6.089986 5.740891 7.466957 16 17 18 19 20 16 O 0.000000 17 C 6.405193 0.000000 18 H 6.583308 1.082612 0.000000 19 H 6.196616 1.083320 1.765172 0.000000 20 H 7.372142 1.077953 1.763994 1.767465 0.000000 21 C 1.443735 7.424172 7.503654 7.358588 8.382403 22 H 2.092203 7.400582 7.324028 7.408225 8.389323 23 H 2.094604 7.547116 7.693826 7.589240 8.432147 24 H 2.031574 8.348630 8.446556 8.197922 9.317480 21 22 23 24 21 C 0.000000 22 H 1.083114 0.000000 23 H 1.084972 1.764802 0.000000 24 H 1.078450 1.769490 1.766584 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767956 1.756193 0.130177 2 1 0 -1.194768 2.191997 -0.753191 3 1 0 -1.432131 1.700768 0.969426 4 6 0 0.594691 1.780357 0.329251 5 1 0 1.233030 2.246051 -0.398122 6 1 0 1.004287 1.749647 1.318410 7 6 0 0.610815 -0.973268 0.609209 8 1 0 1.013566 -1.418848 1.498234 9 6 0 -0.757550 -1.023960 0.383691 10 1 0 -1.370333 -1.537306 1.097353 11 6 0 1.434571 -0.139186 -0.100792 12 1 0 1.277203 0.048432 -1.146362 13 6 0 -1.349706 -0.242854 -0.579573 14 1 0 -0.835896 0.009211 -1.480896 15 8 0 -2.711364 -0.147941 -0.792216 16 8 0 2.758590 0.027916 0.324151 17 6 0 -3.621997 -0.528295 0.251726 18 1 0 -3.619705 -1.600303 0.402865 19 1 0 -3.377499 -0.036863 1.185695 20 1 0 -4.598484 -0.214427 -0.079849 21 6 0 3.764438 -0.610529 -0.491342 22 1 0 3.651050 -1.687561 -0.474575 23 1 0 3.709833 -0.265990 -1.518705 24 1 0 4.718206 -0.335354 -0.069846 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8756146 0.6438678 0.5759242 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.4201768604 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102336923 A.U. after 7 cycles Convg = 0.9906D-08 -V/T = 2.0025 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 0.000009341 0.000022343 -0.000021533 2 1 -0.000002004 -0.000005108 -0.000000185 3 1 -0.000009146 -0.000000786 0.000002803 4 6 -0.000004093 -0.000009502 -0.000006924 5 1 0.000004402 -0.000007465 0.000002434 6 1 0.000001180 -0.000001324 -0.000000623 7 6 0.000011016 -0.000008205 -0.000027106 8 1 0.000022253 -0.000024549 -0.000000866 9 6 -0.000008488 -0.000000478 0.000019785 10 1 -0.000000621 -0.000002734 0.000002469 11 6 -0.000053213 -0.000053392 -0.000028495 12 1 0.000014426 0.000020026 -0.000005800 13 6 0.000001361 -0.000013456 -0.000001796 14 1 0.000002084 0.000005692 -0.000003473 15 8 -0.000012825 -0.000014628 0.000012297 16 8 0.000056553 0.000041893 0.000068784 17 6 0.000009975 0.000011307 -0.000008313 18 1 0.000002195 -0.000002436 -0.000002922 19 1 -0.000000713 0.000003610 0.000001245 20 1 0.000001873 0.000001912 0.000001014 21 6 -0.000057333 0.000008278 -0.000008169 22 1 0.000012120 0.000029861 0.000005641 23 1 -0.000000926 -0.000001312 -0.000000233 24 1 0.000000582 0.000000455 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068784 RMS 0.000019124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000142802 RMS 0.000016992 Search for a saddle point. Step number 62 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 42 44 45 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06824 0.00117 0.00176 0.00253 0.00263 Eigenvalues --- 0.01031 0.01438 0.01770 0.01946 0.02100 Eigenvalues --- 0.02355 0.02443 0.02575 0.03073 0.03617 Eigenvalues --- 0.03923 0.04412 0.04705 0.05146 0.05639 Eigenvalues --- 0.05917 0.06261 0.06580 0.07163 0.07368 Eigenvalues --- 0.07799 0.08622 0.09629 0.10568 0.10865 Eigenvalues --- 0.11190 0.11287 0.12465 0.12831 0.14461 Eigenvalues --- 0.15027 0.15178 0.16164 0.17573 0.19266 Eigenvalues --- 0.19888 0.21904 0.23303 0.31048 0.35687 Eigenvalues --- 0.36171 0.37129 0.38725 0.38983 0.39525 Eigenvalues --- 0.39859 0.40003 0.40139 0.40253 0.40358 Eigenvalues --- 0.40512 0.40560 0.40633 0.40795 0.41216 Eigenvalues --- 0.42185 0.43773 0.48784 0.51787 0.52501 Eigenvalues --- 0.86132 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.65982 -0.53169 0.15644 0.14524 -0.13924 D2 R3 D59 D4 D10 1 -0.12662 0.12371 -0.12105 0.11219 0.11162 RFO step: Lambda0=3.439504029D-10 Lambda=-2.26360272D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098245 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02865 0.00000 0.00000 0.00000 0.00000 2.02865 R2 2.02522 0.00000 0.00000 0.00000 0.00000 2.02521 R3 2.60277 -0.00001 0.00000 -0.00006 -0.00006 2.60270 R4 4.15670 0.00001 0.00000 -0.00005 -0.00005 4.15665 R5 6.30696 -0.00001 0.00000 -0.00488 -0.00488 6.30208 R6 2.02952 0.00000 0.00000 -0.00001 -0.00001 2.02951 R7 2.02399 0.00000 0.00000 -0.00001 -0.00001 2.02398 R8 4.04197 0.00001 0.00000 0.00026 0.00026 4.04223 R9 2.02749 -0.00002 0.00000 0.00001 0.00001 2.02750 R10 2.62247 0.00000 0.00000 0.00002 0.00002 2.62249 R11 2.58994 0.00003 0.00000 -0.00009 -0.00009 2.58984 R12 2.02504 0.00000 0.00000 0.00001 0.00001 2.02505 R13 2.59702 0.00000 0.00000 0.00004 0.00004 2.59706 R14 2.02931 0.00000 0.00000 -0.00001 -0.00001 2.02930 R15 2.64665 0.00007 0.00000 0.00009 0.00009 2.64674 R16 2.01761 0.00000 0.00000 0.00001 0.00001 2.01761 R17 2.61052 0.00000 0.00000 0.00000 0.00000 2.61052 R18 2.71473 0.00000 0.00000 0.00001 0.00001 2.71473 R19 2.72826 0.00003 0.00000 0.00003 0.00003 2.72830 R20 2.04584 0.00000 0.00000 0.00000 0.00000 2.04584 R21 2.04718 0.00000 0.00000 0.00001 0.00001 2.04719 R22 2.03704 0.00000 0.00000 0.00000 0.00000 2.03704 R23 2.04679 -0.00002 0.00000 0.00000 0.00000 2.04679 R24 2.05030 0.00000 0.00000 -0.00001 -0.00001 2.05029 R25 2.03797 0.00000 0.00000 0.00000 0.00000 2.03798 A1 2.00313 0.00000 0.00000 0.00004 0.00004 2.00317 A2 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A3 1.56907 0.00000 0.00000 -0.00011 -0.00011 1.56896 A4 1.73907 0.00000 0.00000 0.00005 0.00005 1.73912 A5 2.09538 0.00000 0.00000 -0.00004 -0.00004 2.09534 A6 1.61258 0.00000 0.00000 0.00016 0.00016 1.61274 A7 0.70746 0.00000 0.00000 -0.00033 -0.00033 0.70713 A8 1.90100 0.00000 0.00000 -0.00002 -0.00002 1.90098 A9 2.39982 0.00000 0.00000 0.00008 0.00008 2.39990 A10 0.93602 0.00000 0.00000 0.00050 0.00050 0.93652 A11 2.09180 -0.00001 0.00000 0.00002 0.00002 2.09182 A12 2.10753 0.00000 0.00000 0.00009 0.00009 2.10762 A13 1.92163 0.00002 0.00000 0.00002 0.00002 1.92165 A14 1.99393 0.00000 0.00000 -0.00002 -0.00002 1.99391 A15 1.59038 0.00000 0.00000 -0.00002 -0.00002 1.59036 A16 1.58058 -0.00001 0.00000 -0.00021 -0.00021 1.58038 A17 2.08246 -0.00003 0.00000 -0.00001 -0.00001 2.08245 A18 2.04472 0.00002 0.00000 0.00009 0.00009 2.04482 A19 2.13022 0.00001 0.00000 -0.00007 -0.00007 2.13015 A20 2.06363 0.00000 0.00000 0.00001 0.00001 2.06364 A21 2.11532 0.00001 0.00000 0.00008 0.00008 2.11539 A22 2.08596 -0.00001 0.00000 -0.00012 -0.00012 2.08584 A23 1.77828 -0.00002 0.00000 -0.00002 -0.00002 1.77826 A24 1.55222 0.00001 0.00000 -0.00004 -0.00004 1.55217 A25 1.77535 -0.00002 0.00000 -0.00010 -0.00010 1.77525 A26 2.12075 -0.00001 0.00000 0.00012 0.00012 2.12086 A27 2.07560 0.00005 0.00000 0.00006 0.00006 2.07566 A28 1.99666 -0.00003 0.00000 -0.00011 -0.00011 1.99655 A29 1.74815 -0.00001 0.00000 0.00002 0.00002 1.74817 A30 1.50130 0.00000 0.00000 0.00007 0.00007 1.50136 A31 1.82133 0.00000 0.00000 -0.00008 -0.00008 1.82125 A32 2.11594 0.00000 0.00000 -0.00004 -0.00004 2.11590 A33 2.17933 0.00000 0.00000 -0.00007 -0.00007 2.17926 A34 1.90518 0.00000 0.00000 0.00011 0.00011 1.90529 A35 2.08837 0.00000 0.00000 -0.00010 -0.00010 2.08826 A36 2.02026 0.00014 0.00000 -0.00005 -0.00005 2.02021 A37 1.94151 0.00000 0.00000 -0.00001 -0.00001 1.94150 A38 1.94264 0.00001 0.00000 0.00000 0.00000 1.94264 A39 1.84794 0.00000 0.00000 0.00002 0.00002 1.84796 A40 1.90536 -0.00001 0.00000 -0.00005 -0.00005 1.90531 A41 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A42 1.91511 0.00000 0.00000 0.00005 0.00005 1.91516 A43 1.71886 0.00000 0.00000 0.00091 0.00091 1.71976 A44 1.93698 0.00003 0.00000 0.00002 0.00002 1.93700 A45 1.93838 0.00000 0.00000 -0.00001 -0.00001 1.93838 A46 1.85725 -0.00001 0.00000 -0.00003 -0.00003 1.85722 A47 1.90198 -0.00001 0.00000 0.00001 0.00001 1.90199 A48 1.91799 -0.00001 0.00000 -0.00001 -0.00001 1.91798 A49 1.91088 0.00000 0.00000 0.00001 0.00001 1.91089 D1 0.01055 0.00000 0.00000 -0.00024 -0.00024 0.01031 D2 2.68392 0.00000 0.00000 -0.00004 -0.00004 2.68388 D3 -1.79651 0.00000 0.00000 -0.00024 -0.00024 -1.79675 D4 -2.67918 0.00000 0.00000 -0.00023 -0.00023 -2.67941 D5 -0.00580 0.00000 0.00000 -0.00003 -0.00003 -0.00583 D6 1.79694 0.00000 0.00000 -0.00023 -0.00023 1.79672 D7 1.78119 0.00000 0.00000 -0.00039 -0.00039 1.78079 D8 -1.82862 0.00000 0.00000 -0.00019 -0.00019 -1.82881 D9 -0.02588 0.00000 0.00000 -0.00039 -0.00039 -0.02626 D10 2.76504 0.00000 0.00000 0.00031 0.00031 2.76535 D11 -0.84477 0.00000 0.00000 0.00052 0.00052 -0.84425 D12 0.95798 0.00000 0.00000 0.00032 0.00032 0.95829 D13 3.03887 0.00000 0.00000 0.00019 0.00019 3.03906 D14 0.92636 0.00000 0.00000 0.00022 0.00022 0.92658 D15 -0.97203 0.00000 0.00000 0.00009 0.00009 -0.97194 D16 -1.24086 0.00000 0.00000 0.00023 0.00023 -1.24064 D17 2.92982 0.00000 0.00000 0.00025 0.00025 2.93007 D18 1.03142 0.00000 0.00000 0.00013 0.00013 1.03155 D19 0.90543 0.00000 0.00000 0.00024 0.00024 0.90568 D20 -1.20707 0.00000 0.00000 0.00027 0.00027 -1.20680 D21 -3.10547 0.00000 0.00000 0.00014 0.00014 -3.10533 D22 -1.46270 0.00000 0.00000 0.00025 0.00025 -1.46244 D23 2.70798 0.00000 0.00000 0.00028 0.00028 2.70826 D24 0.80959 0.00000 0.00000 0.00015 0.00015 0.80974 D25 0.85522 0.00000 0.00000 -0.00077 -0.00077 0.85445 D26 2.89869 0.00001 0.00000 -0.00063 -0.00063 2.89806 D27 -1.94958 0.00000 0.00000 -0.00124 -0.00124 -1.95082 D28 -0.58795 0.00000 0.00000 -0.00073 -0.00073 -0.58868 D29 -0.85758 0.00001 0.00000 0.00026 0.00026 -0.85732 D30 1.27215 0.00001 0.00000 0.00037 0.00037 1.27251 D31 -3.00886 -0.00002 0.00000 0.00024 0.00024 -3.00863 D32 -2.99562 0.00002 0.00000 0.00025 0.00025 -2.99538 D33 -0.86590 0.00001 0.00000 0.00035 0.00035 -0.86554 D34 1.13628 -0.00002 0.00000 0.00023 0.00023 1.13651 D35 1.29331 0.00001 0.00000 0.00027 0.00027 1.29359 D36 -2.86015 0.00001 0.00000 0.00038 0.00038 -2.85976 D37 -0.85797 -0.00002 0.00000 0.00025 0.00025 -0.85772 D38 -0.03180 0.00000 0.00000 -0.00016 -0.00016 -0.03196 D39 2.90448 -0.00001 0.00000 -0.00035 -0.00035 2.90412 D40 -2.92441 -0.00001 0.00000 -0.00025 -0.00025 -2.92466 D41 0.01187 -0.00002 0.00000 -0.00044 -0.00044 0.01143 D42 -1.87343 0.00000 0.00000 0.00010 0.00010 -1.87332 D43 2.73198 0.00001 0.00000 0.00014 0.00014 2.73211 D44 0.05866 -0.00002 0.00000 0.00000 0.00000 0.05866 D45 1.02428 0.00000 0.00000 0.00018 0.00018 1.02446 D46 -0.65351 0.00001 0.00000 0.00021 0.00021 -0.65329 D47 2.95636 -0.00002 0.00000 0.00007 0.00007 2.95644 D48 -1.02397 0.00001 0.00000 0.00019 0.00019 -1.02378 D49 0.57302 0.00000 0.00000 0.00027 0.00027 0.57329 D50 -3.04131 0.00001 0.00000 0.00031 0.00031 -3.04100 D51 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 D52 -2.77647 -0.00001 0.00000 0.00009 0.00009 -2.77639 D53 -0.10761 0.00000 0.00000 0.00013 0.00013 -0.10749 D54 -2.47983 -0.00002 0.00000 -0.00185 -0.00185 -2.48168 D55 1.86965 0.00000 0.00000 -0.00179 -0.00179 1.86786 D56 -0.83569 -0.00003 0.00000 -0.00197 -0.00197 -0.83767 D57 -1.63156 0.00001 0.00000 0.00193 0.00193 -1.62963 D58 0.35102 0.00000 0.00000 0.00185 0.00185 0.35287 D59 3.06780 0.00001 0.00000 0.00186 0.00186 3.06965 D60 -1.22983 -0.00001 0.00000 -0.00206 -0.00206 -1.23189 D61 0.89922 -0.00001 0.00000 -0.00214 -0.00214 0.89708 D62 2.97938 0.00000 0.00000 -0.00207 -0.00207 2.97731 D63 -1.11724 -0.00001 0.00000 0.00181 0.00181 -1.11542 D64 1.00141 0.00000 0.00000 0.00184 0.00184 1.00325 D65 3.07978 -0.00001 0.00000 0.00183 0.00183 3.08161 D66 0.01903 0.00000 0.00000 0.00133 0.00133 0.02036 D67 2.16891 0.00000 0.00000 0.00127 0.00127 2.17017 D68 -2.02059 0.00000 0.00000 0.00127 0.00127 -2.01932 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003747 0.001800 NO RMS Displacement 0.000983 0.001200 YES Predicted change in Energy=-1.129963D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511147 2.135333 -1.403640 2 1 0 2.402493 1.824179 -0.892644 3 1 0 1.330339 1.637056 -2.335071 4 6 0 0.978018 3.384454 -1.174729 5 1 0 1.461492 4.054519 -0.488670 6 1 0 0.384867 3.872076 -1.921412 7 6 0 -1.445683 2.234019 -0.493839 8 1 0 -2.339246 2.520057 -1.014280 9 6 0 -0.921089 0.964524 -0.691495 10 1 0 -1.447095 0.294082 -1.341246 11 6 0 -0.726129 3.232458 0.109148 12 1 0 -0.064345 3.030139 0.930295 13 6 0 0.349586 0.646527 -0.275589 14 1 0 0.772655 1.088757 0.599269 15 8 0 0.987742 -0.551520 -0.532058 16 8 0 -1.224320 4.541049 0.076589 17 6 0 0.533500 -1.381487 -1.613061 18 1 0 -0.426377 -1.828565 -1.387659 19 1 0 0.455945 -0.818817 -2.535549 20 1 0 1.274424 -2.156966 -1.720985 21 6 0 -1.752326 5.042373 1.323308 22 1 0 -2.618672 4.471874 1.634934 23 1 0 -1.003580 5.003532 2.107544 24 1 0 -2.033307 6.068140 1.144675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073513 0.000000 3 H 1.071697 1.806965 0.000000 4 C 1.377291 2.131469 2.126951 0.000000 5 H 2.126713 2.454199 3.044753 1.073970 0.000000 6 H 2.133746 3.053369 2.461777 1.071045 1.801432 7 C 3.095209 3.890434 3.384199 2.767930 3.430148 8 H 3.889105 4.794072 3.998754 3.431787 4.132366 9 C 2.791723 3.438846 2.867503 3.113870 3.907160 10 H 3.485009 4.166745 3.241205 3.931831 4.829870 11 C 2.915067 3.574229 3.570515 2.139056 2.412230 12 H 2.954676 3.295867 3.814242 2.375539 2.321852 13 C 2.199605 2.445822 2.486864 2.949512 3.591120 14 H 2.377464 2.328738 3.036774 2.908516 3.233241 15 O 2.872766 2.788456 2.856238 3.988109 4.630541 16 O 3.932090 4.634066 4.558022 2.784565 2.787439 17 C 3.656183 3.780004 3.204350 4.806654 5.628106 18 H 4.412113 4.646513 3.999272 5.403076 6.243629 19 H 3.334917 3.670642 2.614588 4.448806 5.380542 20 H 4.310518 4.219976 3.843804 5.576162 6.335308 21 C 5.151445 5.703485 5.872201 4.055078 3.819391 22 H 5.634516 6.213778 6.276291 4.691787 4.618617 23 H 5.184480 5.541728 6.042944 4.161906 3.703719 24 H 5.875716 6.468245 6.561803 4.652943 4.351564 6 7 8 9 10 6 H 0.000000 7 C 2.841146 0.000000 8 H 3.173584 1.072907 0.000000 9 C 3.416442 1.387762 2.129564 0.000000 10 H 4.061369 2.116944 2.420290 1.071611 0.000000 11 C 2.401375 1.370487 2.090874 2.412999 3.355218 12 H 3.007139 2.137770 3.035906 2.762423 3.815482 13 C 3.621346 2.406399 3.359404 1.374306 2.118468 14 H 3.775060 2.725350 3.786302 2.133137 3.053587 15 O 4.675678 3.698952 4.553677 2.442836 2.701529 16 O 2.651230 2.386793 2.552932 3.670618 4.482925 17 C 5.264703 4.271031 4.881931 2.910134 2.608480 18 H 5.782761 4.282813 4.765396 2.920741 2.355770 19 H 4.731458 4.135768 4.612530 2.911539 2.507282 20 H 6.097608 5.309012 5.952528 3.952698 3.682187 21 C 4.057758 3.359004 3.488677 4.623769 5.453373 22 H 4.693464 3.303873 3.302424 4.538234 5.261576 23 H 4.409135 3.825291 4.206832 4.914775 5.854039 24 H 4.480084 4.210762 4.164562 5.536736 6.313730 11 12 13 14 15 11 C 0.000000 12 H 1.073858 0.000000 13 C 2.827052 2.703165 0.000000 14 H 2.661207 2.139886 1.067675 0.000000 15 O 4.203212 4.009195 1.381425 2.004164 0.000000 16 O 1.400595 2.087391 4.215271 4.022365 5.585511 17 C 5.083420 5.127233 2.436288 3.324711 1.436575 18 H 5.286231 5.395460 2.822216 3.727778 2.088691 19 H 4.980417 5.205501 2.695546 3.683237 2.090032 20 H 6.033033 5.977261 3.286954 4.021203 2.018215 21 C 2.408953 2.655715 5.128154 4.746666 6.499384 22 H 2.728717 3.016571 5.205183 4.900936 6.552600 23 H 2.684635 2.482409 5.147220 4.555806 6.464632 24 H 3.289699 3.626598 6.090091 5.741527 7.467132 16 17 18 19 20 16 O 0.000000 17 C 6.404786 0.000000 18 H 6.584278 1.082612 0.000000 19 H 6.194733 1.083327 1.765145 0.000000 20 H 7.371458 1.077953 1.763995 1.767502 0.000000 21 C 1.443753 7.423829 7.504483 7.356683 8.382089 22 H 2.092233 7.399155 7.323780 7.405242 8.388081 23 H 2.094610 7.548111 7.695918 7.588694 8.433248 24 H 2.031569 8.348086 8.447064 8.195767 9.316944 21 22 23 24 21 C 0.000000 22 H 1.083114 0.000000 23 H 1.084968 1.764806 0.000000 24 H 1.078452 1.769483 1.766591 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768805 1.755793 0.130014 2 1 0 -1.196072 2.191398 -0.753231 3 1 0 -1.432691 1.700022 0.969466 4 6 0 0.593850 1.780648 0.328722 5 1 0 1.231790 2.246478 -0.398909 6 1 0 1.003811 1.750165 1.317732 7 6 0 0.611266 -0.973005 0.608956 8 1 0 1.014106 -1.418272 1.498106 9 6 0 -0.757056 -1.024395 0.383257 10 1 0 -1.369679 -1.538066 1.096828 11 6 0 1.434624 -0.138695 -0.101144 12 1 0 1.277237 0.048820 -1.146725 13 6 0 -1.349625 -0.243438 -0.579907 14 1 0 -0.835962 0.008891 -1.481246 15 8 0 -2.711356 -0.149087 -0.792325 16 8 0 2.758604 0.029186 0.323775 17 6 0 -3.621523 -0.527764 0.252639 18 1 0 -3.620498 -1.599706 0.404252 19 1 0 -3.375456 -0.036288 1.186181 20 1 0 -4.597911 -0.212756 -0.078148 21 6 0 3.764565 -0.610869 -0.490347 22 1 0 3.650017 -1.687770 -0.473023 23 1 0 3.711340 -0.266900 -1.517969 24 1 0 4.718207 -0.336455 -0.068064 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8758058 0.6439131 0.5759458 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.4266816773 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102337044 A.U. after 9 cycles Convg = 0.8213D-08 -V/T = 2.0025 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 0.000016465 0.000026497 -0.000018763 2 1 -0.000002420 -0.000006743 -0.000001289 3 1 -0.000008832 -0.000004547 0.000003674 4 6 -0.000008869 0.000014288 -0.000003432 5 1 0.000007172 -0.000006216 0.000002891 6 1 0.000003490 -0.000004559 -0.000006763 7 6 0.000013268 -0.000038640 -0.000010825 8 1 0.000025124 -0.000024442 0.000005479 9 6 0.000010815 -0.000021876 -0.000008580 10 1 -0.000003824 -0.000000419 -0.000000365 11 6 -0.000043971 0.000013649 -0.000013159 12 1 0.000012796 0.000003880 -0.000007646 13 6 -0.000040024 -0.000002688 0.000005788 14 1 0.000011352 -0.000005604 -0.000005221 15 8 -0.000005769 0.000007312 0.000008415 16 8 0.000042938 0.000016938 0.000054515 17 6 -0.000003438 -0.000000062 -0.000009004 18 1 0.000000982 -0.000000319 -0.000000722 19 1 0.000010068 -0.000002905 0.000006742 20 1 -0.000001190 -0.000000892 -0.000000562 21 6 -0.000048780 0.000010431 -0.000006728 22 1 0.000009547 0.000030400 0.000002766 23 1 -0.000001792 -0.000005328 0.000001038 24 1 0.000004892 0.000001843 0.000001753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054515 RMS 0.000016323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131863 RMS 0.000016280 Search for a saddle point. Step number 63 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 42 45 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06812 0.00117 0.00178 0.00214 0.00259 Eigenvalues --- 0.01266 0.01444 0.01766 0.01944 0.02102 Eigenvalues --- 0.02358 0.02443 0.02570 0.03077 0.03616 Eigenvalues --- 0.03923 0.04417 0.04705 0.05151 0.05643 Eigenvalues --- 0.05914 0.06261 0.06573 0.07162 0.07368 Eigenvalues --- 0.07811 0.08615 0.09628 0.10568 0.10864 Eigenvalues --- 0.11192 0.11279 0.12465 0.12825 0.14460 Eigenvalues --- 0.15024 0.15179 0.16164 0.17571 0.19269 Eigenvalues --- 0.19884 0.21880 0.23264 0.31025 0.35683 Eigenvalues --- 0.36180 0.37127 0.38730 0.38983 0.39525 Eigenvalues --- 0.39858 0.40003 0.40140 0.40253 0.40359 Eigenvalues --- 0.40512 0.40559 0.40632 0.40795 0.41217 Eigenvalues --- 0.42176 0.43773 0.48783 0.51793 0.52501 Eigenvalues --- 0.85494 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.66057 -0.53015 0.15595 0.14412 -0.14099 D2 D59 R3 D4 D10 1 -0.12624 -0.12391 0.12364 0.11201 0.10964 RFO step: Lambda0=1.377469618D-09 Lambda=-1.19212489D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063927 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02865 0.00000 0.00000 0.00000 0.00000 2.02864 R2 2.02521 0.00000 0.00000 0.00000 0.00000 2.02521 R3 2.60270 0.00001 0.00000 0.00003 0.00003 2.60273 R4 4.15665 0.00002 0.00000 0.00007 0.00007 4.15672 R5 6.30208 0.00000 0.00000 -0.00162 -0.00162 6.30046 R6 2.02951 0.00000 0.00000 0.00000 0.00000 2.02951 R7 2.02398 0.00000 0.00000 0.00000 0.00000 2.02399 R8 4.04223 0.00001 0.00000 -0.00002 -0.00002 4.04221 R9 2.02750 -0.00003 0.00000 -0.00001 -0.00001 2.02749 R10 2.62249 0.00000 0.00000 0.00000 0.00000 2.62250 R11 2.58984 0.00005 0.00000 0.00005 0.00005 2.58989 R12 2.02505 0.00000 0.00000 0.00000 0.00000 2.02505 R13 2.59706 -0.00003 0.00000 -0.00004 -0.00004 2.59702 R14 2.02930 0.00000 0.00000 0.00000 0.00000 2.02930 R15 2.64674 0.00005 0.00000 -0.00002 -0.00002 2.64672 R16 2.01761 0.00000 0.00000 -0.00001 -0.00001 2.01761 R17 2.61052 -0.00001 0.00000 0.00000 0.00000 2.61052 R18 2.71473 0.00000 0.00000 0.00000 0.00000 2.71474 R19 2.72830 0.00003 0.00000 0.00003 0.00003 2.72832 R20 2.04584 0.00000 0.00000 -0.00001 -0.00001 2.04583 R21 2.04719 -0.00001 0.00000 -0.00002 -0.00002 2.04718 R22 2.03704 0.00000 0.00000 0.00000 0.00000 2.03704 R23 2.04679 -0.00002 0.00000 -0.00001 -0.00001 2.04677 R24 2.05029 0.00000 0.00000 0.00000 0.00000 2.05029 R25 2.03798 0.00000 0.00000 0.00000 0.00000 2.03798 A1 2.00317 0.00000 0.00000 0.00000 0.00000 2.00317 A2 2.10036 0.00000 0.00000 0.00002 0.00002 2.10039 A3 1.56896 0.00000 0.00000 -0.00002 -0.00002 1.56895 A4 1.73912 -0.00001 0.00000 -0.00043 -0.00043 1.73869 A5 2.09534 0.00000 0.00000 -0.00003 -0.00003 2.09532 A6 1.61274 -0.00001 0.00000 0.00000 0.00000 1.61274 A7 0.70713 0.00000 0.00000 -0.00017 -0.00017 0.70696 A8 1.90098 0.00001 0.00000 0.00002 0.00002 1.90100 A9 2.39990 0.00001 0.00000 0.00052 0.00052 2.40042 A10 0.93652 0.00000 0.00000 0.00035 0.00035 0.93687 A11 2.09182 0.00000 0.00000 -0.00002 -0.00002 2.09180 A12 2.10762 0.00000 0.00000 -0.00003 -0.00003 2.10759 A13 1.92165 0.00000 0.00000 -0.00004 -0.00004 1.92161 A14 1.99391 0.00001 0.00000 0.00003 0.00003 1.99394 A15 1.59036 0.00000 0.00000 0.00004 0.00004 1.59040 A16 1.58038 0.00000 0.00000 0.00006 0.00006 1.58043 A17 2.08245 -0.00003 0.00000 -0.00008 -0.00008 2.08237 A18 2.04482 0.00001 0.00000 0.00000 0.00000 2.04482 A19 2.13015 0.00002 0.00000 0.00006 0.00006 2.13020 A20 2.06364 0.00000 0.00000 0.00001 0.00001 2.06365 A21 2.11539 0.00000 0.00000 -0.00006 -0.00006 2.11533 A22 2.08584 0.00000 0.00000 0.00006 0.00006 2.08590 A23 1.77826 -0.00002 0.00000 -0.00002 -0.00002 1.77823 A24 1.55217 0.00001 0.00000 -0.00001 -0.00001 1.55217 A25 1.77525 -0.00002 0.00000 -0.00010 -0.00010 1.77515 A26 2.12086 -0.00002 0.00000 -0.00011 -0.00011 2.12076 A27 2.07566 0.00005 0.00000 0.00013 0.00013 2.07580 A28 1.99655 -0.00002 0.00000 0.00002 0.00002 1.99658 A29 1.74817 0.00000 0.00000 -0.00009 -0.00009 1.74808 A30 1.50136 0.00000 0.00000 0.00006 0.00006 1.50143 A31 1.82125 0.00000 0.00000 0.00005 0.00005 1.82129 A32 2.11590 0.00001 0.00000 0.00007 0.00007 2.11597 A33 2.17926 0.00000 0.00000 0.00002 0.00002 2.17928 A34 1.90529 0.00000 0.00000 -0.00009 -0.00009 1.90520 A35 2.08826 0.00000 0.00000 -0.00001 -0.00001 2.08826 A36 2.02021 0.00013 0.00000 0.00004 0.00004 2.02025 A37 1.94150 0.00000 0.00000 0.00005 0.00005 1.94154 A38 1.94264 0.00000 0.00000 -0.00009 -0.00009 1.94255 A39 1.84796 0.00000 0.00000 0.00001 0.00001 1.84796 A40 1.90531 0.00000 0.00000 0.00007 0.00007 1.90537 A41 1.91047 0.00000 0.00000 -0.00002 -0.00002 1.91045 A42 1.91516 0.00000 0.00000 -0.00001 -0.00001 1.91515 A43 1.71976 0.00001 0.00000 0.00043 0.00043 1.72020 A44 1.93700 0.00003 0.00000 0.00002 0.00002 1.93702 A45 1.93838 0.00000 0.00000 -0.00001 -0.00001 1.93837 A46 1.85722 -0.00001 0.00000 -0.00002 -0.00002 1.85720 A47 1.90199 -0.00001 0.00000 0.00000 0.00000 1.90199 A48 1.91798 -0.00001 0.00000 0.00000 0.00000 1.91798 A49 1.91089 0.00000 0.00000 0.00001 0.00001 1.91090 D1 0.01031 0.00000 0.00000 -0.00009 -0.00009 0.01022 D2 2.68388 0.00000 0.00000 -0.00013 -0.00013 2.68376 D3 -1.79675 0.00000 0.00000 -0.00010 -0.00010 -1.79685 D4 -2.67941 0.00000 0.00000 -0.00008 -0.00008 -2.67949 D5 -0.00583 0.00000 0.00000 -0.00012 -0.00012 -0.00595 D6 1.79672 0.00000 0.00000 -0.00010 -0.00010 1.79662 D7 1.78079 0.00000 0.00000 -0.00008 -0.00008 1.78071 D8 -1.82881 0.00000 0.00000 -0.00012 -0.00012 -1.82893 D9 -0.02626 0.00000 0.00000 -0.00009 -0.00009 -0.02636 D10 2.76535 0.00000 0.00000 0.00030 0.00030 2.76565 D11 -0.84425 0.00000 0.00000 0.00027 0.00027 -0.84399 D12 0.95829 0.00000 0.00000 0.00029 0.00029 0.95858 D13 3.03906 0.00001 0.00000 0.00020 0.00020 3.03926 D14 0.92658 0.00000 0.00000 0.00012 0.00012 0.92670 D15 -0.97194 0.00000 0.00000 0.00020 0.00020 -0.97175 D16 -1.24064 0.00000 0.00000 0.00020 0.00020 -1.24044 D17 2.93007 0.00000 0.00000 0.00012 0.00012 2.93019 D18 1.03155 0.00000 0.00000 0.00019 0.00019 1.03174 D19 0.90568 0.00001 0.00000 0.00017 0.00017 0.90585 D20 -1.20680 0.00000 0.00000 0.00009 0.00009 -1.20671 D21 -3.10533 0.00000 0.00000 0.00017 0.00017 -3.10516 D22 -1.46244 0.00000 0.00000 -0.00039 -0.00039 -1.46283 D23 2.70826 -0.00001 0.00000 -0.00046 -0.00046 2.70780 D24 0.80974 0.00000 0.00000 -0.00039 -0.00039 0.80935 D25 0.85445 0.00000 0.00000 0.00125 0.00125 0.85570 D26 2.89806 0.00001 0.00000 0.00185 0.00185 2.89991 D27 -1.95082 0.00000 0.00000 0.00088 0.00088 -1.94993 D28 -0.58868 0.00000 0.00000 0.00085 0.00085 -0.58783 D29 -0.85732 0.00002 0.00000 0.00009 0.00009 -0.85723 D30 1.27251 0.00000 0.00000 -0.00003 -0.00003 1.27249 D31 -3.00863 -0.00002 0.00000 -0.00001 -0.00001 -3.00864 D32 -2.99538 0.00002 0.00000 0.00010 0.00010 -2.99528 D33 -0.86554 0.00000 0.00000 -0.00002 -0.00002 -0.86556 D34 1.13651 -0.00001 0.00000 0.00000 0.00000 1.13650 D35 1.29359 0.00002 0.00000 0.00006 0.00006 1.29365 D36 -2.85976 0.00000 0.00000 -0.00005 -0.00005 -2.85981 D37 -0.85772 -0.00002 0.00000 -0.00003 -0.00003 -0.85775 D38 -0.03196 0.00000 0.00000 -0.00006 -0.00006 -0.03202 D39 2.90412 0.00000 0.00000 -0.00002 -0.00002 2.90410 D40 -2.92466 0.00000 0.00000 0.00007 0.00007 -2.92458 D41 0.01143 0.00000 0.00000 0.00011 0.00011 0.01154 D42 -1.87332 0.00000 0.00000 0.00013 0.00013 -1.87319 D43 2.73211 0.00001 0.00000 0.00019 0.00019 2.73230 D44 0.05866 -0.00002 0.00000 0.00006 0.00006 0.05871 D45 1.02446 0.00000 0.00000 -0.00001 -0.00001 1.02444 D46 -0.65329 0.00001 0.00000 0.00004 0.00004 -0.65325 D47 2.95644 -0.00002 0.00000 -0.00009 -0.00009 2.95635 D48 -1.02378 0.00000 0.00000 -0.00013 -0.00013 -1.02391 D49 0.57329 0.00000 0.00000 -0.00009 -0.00009 0.57320 D50 -3.04100 0.00000 0.00000 -0.00012 -0.00012 -3.04112 D51 1.90973 0.00000 0.00000 -0.00009 -0.00009 1.90964 D52 -2.77639 0.00000 0.00000 -0.00006 -0.00006 -2.77644 D53 -0.10749 0.00000 0.00000 -0.00008 -0.00008 -0.10757 D54 -2.48168 -0.00002 0.00000 -0.00179 -0.00179 -2.48348 D55 1.86786 0.00000 0.00000 -0.00176 -0.00176 1.86611 D56 -0.83767 -0.00002 0.00000 -0.00185 -0.00185 -0.83951 D57 -1.62963 0.00000 0.00000 0.00066 0.00066 -1.62897 D58 0.35287 0.00000 0.00000 0.00059 0.00059 0.35346 D59 3.06965 0.00001 0.00000 0.00060 0.00060 3.07026 D60 -1.23189 0.00000 0.00000 0.00053 0.00053 -1.23136 D61 0.89708 0.00000 0.00000 0.00058 0.00058 0.89766 D62 2.97731 0.00000 0.00000 0.00052 0.00052 2.97784 D63 -1.11542 -0.00002 0.00000 0.00061 0.00061 -1.11481 D64 1.00325 -0.00001 0.00000 0.00062 0.00062 1.00387 D65 3.08161 -0.00002 0.00000 0.00061 0.00061 3.08223 D66 0.02036 0.00000 0.00000 -0.00064 -0.00064 0.01972 D67 2.17017 0.00000 0.00000 -0.00059 -0.00059 2.16958 D68 -2.01932 0.00000 0.00000 -0.00058 -0.00058 -2.01990 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002805 0.001800 NO RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-5.891642D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511045 2.135095 -1.404069 2 1 0 2.402547 1.823782 -0.893445 3 1 0 1.329728 1.636807 -2.335395 4 6 0 0.978255 3.384353 -1.175023 5 1 0 1.462125 4.054332 -0.489157 6 1 0 0.384980 3.872057 -1.921555 7 6 0 -1.445351 2.234270 -0.493262 8 1 0 -2.338973 2.520394 -1.013540 9 6 0 -0.921033 0.964678 -0.691040 10 1 0 -1.447328 0.294308 -1.340629 11 6 0 -0.725471 3.232687 0.109434 12 1 0 -0.063436 3.030230 0.930346 13 6 0 0.349675 0.646542 -0.275414 14 1 0 0.773084 1.088766 0.599279 15 8 0 0.987598 -0.551633 -0.531865 16 8 0 -1.223317 4.541399 0.076954 17 6 0 0.533431 -1.381340 -1.613103 18 1 0 -0.426864 -1.827802 -1.388283 19 1 0 0.456859 -0.818588 -2.535614 20 1 0 1.273909 -2.157308 -1.720584 21 6 0 -1.752919 5.042180 1.323229 22 1 0 -2.619458 4.471350 1.633685 23 1 0 -1.005065 5.003313 2.108312 24 1 0 -2.033983 6.067921 1.144572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073513 0.000000 3 H 1.071697 1.806965 0.000000 4 C 1.377306 2.131496 2.126949 0.000000 5 H 2.126718 2.454220 3.044758 1.073971 0.000000 6 H 2.133740 3.053362 2.461738 1.071047 1.801452 7 C 3.095107 3.890369 3.384003 2.767916 3.430169 8 H 3.888908 4.793924 3.998423 3.431692 4.132347 9 C 2.791646 3.438780 2.867330 3.113898 3.907193 10 H 3.484895 4.166629 3.240972 3.931826 4.829876 11 C 2.915030 3.574252 3.570414 2.139045 2.412258 12 H 2.954616 3.295877 3.814131 2.375521 2.321876 13 C 2.199643 2.445841 2.486895 2.949579 3.591137 14 H 2.377560 2.328867 3.036858 2.908601 3.233272 15 O 2.872846 2.788444 2.856403 3.988198 4.630542 16 O 3.931979 4.634005 4.557863 2.784443 2.787349 17 C 3.655782 3.779459 3.203904 4.806414 5.627811 18 H 4.411382 4.645912 3.998268 5.402444 6.243093 19 H 3.334059 3.669406 2.613609 4.448345 5.379953 20 H 4.310585 4.219841 3.844010 5.576294 6.335322 21 C 5.151967 5.704352 5.872377 4.055733 3.820615 22 H 5.634455 6.214220 6.275691 4.691902 4.619489 23 H 5.185971 5.543625 6.044100 4.163517 3.705999 24 H 5.876216 6.469082 6.561973 4.653561 4.352744 6 7 8 9 10 6 H 0.000000 7 C 2.841211 0.000000 8 H 3.173548 1.072900 0.000000 9 C 3.416532 1.387765 2.129510 0.000000 10 H 4.061417 2.116952 2.420223 1.071610 0.000000 11 C 2.401418 1.370513 2.090889 2.413061 3.355269 12 H 3.007173 2.137733 3.035900 2.762403 3.815463 13 C 3.621459 2.406337 3.359312 1.374283 2.118483 14 H 3.775173 2.725304 3.786244 2.133155 3.053626 15 O 4.675833 3.698917 4.553617 2.442827 2.701588 16 O 2.651165 2.386899 2.553101 3.670712 4.483024 17 C 5.264537 4.271096 4.881978 2.910235 2.608724 18 H 5.782029 4.282383 4.764808 2.920324 2.355200 19 H 4.731213 4.136369 4.613262 2.912228 2.508476 20 H 6.097853 5.309110 5.952623 3.952787 3.682378 21 C 4.058131 3.358362 3.487600 4.623347 5.452689 22 H 4.693137 3.302568 3.300409 4.537151 5.260049 23 H 4.410418 3.824871 4.205966 4.914672 5.853675 24 H 4.480439 4.210210 4.163582 5.536354 6.313081 11 12 13 14 15 11 C 0.000000 12 H 1.073860 0.000000 13 C 2.827046 2.703052 0.000000 14 H 2.661205 2.139779 1.067673 0.000000 15 O 4.203206 4.009050 1.381425 2.004099 0.000000 16 O 1.400583 2.087398 4.215255 4.022327 5.585497 17 C 5.083425 5.127118 2.436285 3.324679 1.436578 18 H 5.285912 5.395238 2.822033 3.727820 2.088722 19 H 4.980663 5.205477 2.695662 3.683144 2.089966 20 H 6.033119 5.977163 3.286989 4.021142 2.018221 21 C 2.408987 2.656436 5.128177 4.747029 6.499427 22 H 2.728519 3.017409 5.204764 4.901144 6.552161 23 H 2.684921 2.483409 5.147710 4.556607 6.465188 24 H 3.289722 3.627190 6.090118 5.741860 7.467187 16 17 18 19 20 16 O 0.000000 17 C 6.404787 0.000000 18 H 6.583918 1.082608 0.000000 19 H 6.194995 1.083318 1.765176 0.000000 20 H 7.371563 1.077954 1.763980 1.767488 0.000000 21 C 1.443767 7.423682 7.503824 7.356792 8.382071 22 H 2.092255 7.398400 7.322504 7.404743 8.387402 23 H 2.094615 7.548489 7.695753 7.589321 8.433780 24 H 2.031565 8.347926 8.446338 8.195856 9.316955 21 22 23 24 21 C 0.000000 22 H 1.083106 0.000000 23 H 1.084966 1.764800 0.000000 24 H 1.078452 1.769478 1.766594 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769158 1.755704 0.129864 2 1 0 -1.196725 2.191159 -0.753310 3 1 0 -1.432861 1.699773 0.969450 4 6 0 0.593539 1.780948 0.328336 5 1 0 1.231214 2.246872 -0.399468 6 1 0 1.003644 1.750722 1.317296 7 6 0 0.611531 -0.972659 0.608834 8 1 0 1.014508 -1.417655 1.498049 9 6 0 -0.756815 -1.024383 0.383345 10 1 0 -1.369231 -1.538059 1.097089 11 6 0 1.434669 -0.138244 -0.101448 12 1 0 1.277018 0.049105 -1.147021 13 6 0 -1.349598 -0.243733 -0.579904 14 1 0 -0.836096 0.008602 -1.481329 15 8 0 -2.711355 -0.149737 -0.792312 16 8 0 2.758654 0.030128 0.323227 17 6 0 -3.621401 -0.527778 0.252990 18 1 0 -3.619851 -1.599547 0.405789 19 1 0 -3.375627 -0.035087 1.185958 20 1 0 -4.597934 -0.213642 -0.078201 21 6 0 3.764568 -0.611639 -0.489628 22 1 0 3.649449 -1.688446 -0.470823 23 1 0 3.711895 -0.269095 -1.517753 24 1 0 4.718197 -0.337127 -0.067379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8757579 0.6439337 0.5759377 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.4274303485 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102337126 A.U. after 8 cycles Convg = 0.5972D-08 -V/T = 2.0025 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 0.000016083 0.000030154 -0.000017727 2 1 -0.000002881 -0.000005561 0.000001445 3 1 -0.000005435 -0.000001912 0.000002270 4 6 -0.000003341 -0.000002377 -0.000002225 5 1 0.000004015 -0.000005384 0.000001203 6 1 0.000000264 -0.000003162 -0.000001644 7 6 0.000009281 -0.000012758 -0.000019484 8 1 0.000015939 -0.000019445 0.000003108 9 6 -0.000002882 -0.000002160 0.000008585 10 1 -0.000000309 -0.000000986 -0.000000172 11 6 -0.000022605 -0.000025965 -0.000021143 12 1 0.000008289 0.000012301 -0.000001630 13 6 -0.000010683 -0.000018214 0.000004975 14 1 0.000003659 0.000003156 -0.000003748 15 8 -0.000005560 0.000001731 0.000005959 16 8 0.000020593 0.000019172 0.000045148 17 6 0.000003967 0.000003042 -0.000005526 18 1 0.000000817 -0.000000380 -0.000001663 19 1 -0.000002533 -0.000005343 -0.000000094 20 1 0.000000408 0.000000398 0.000000696 21 6 -0.000036614 0.000011733 -0.000002937 22 1 0.000006165 0.000026349 0.000000999 23 1 -0.000002466 -0.000006815 0.000001354 24 1 0.000005831 0.000002430 0.000002253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045148 RMS 0.000012178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110013 RMS 0.000013078 Search for a saddle point. Step number 64 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 42 45 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06806 0.00129 0.00179 0.00182 0.00274 Eigenvalues --- 0.01382 0.01474 0.01770 0.01942 0.02104 Eigenvalues --- 0.02364 0.02446 0.02566 0.03087 0.03620 Eigenvalues --- 0.03923 0.04425 0.04705 0.05155 0.05646 Eigenvalues --- 0.05912 0.06262 0.06573 0.07162 0.07368 Eigenvalues --- 0.07815 0.08613 0.09627 0.10567 0.10864 Eigenvalues --- 0.11194 0.11273 0.12466 0.12823 0.14460 Eigenvalues --- 0.15024 0.15181 0.16164 0.17579 0.19271 Eigenvalues --- 0.19878 0.21867 0.23244 0.31015 0.35684 Eigenvalues --- 0.36195 0.37127 0.38733 0.38983 0.39525 Eigenvalues --- 0.39858 0.40002 0.40140 0.40253 0.40360 Eigenvalues --- 0.40512 0.40559 0.40631 0.40795 0.41218 Eigenvalues --- 0.42172 0.43774 0.48782 0.51797 0.52502 Eigenvalues --- 0.85218 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.66085 -0.52948 0.15627 0.14370 -0.14223 D59 D2 R3 D4 D46 1 -0.12531 -0.12525 0.12365 0.11281 -0.11037 RFO step: Lambda0=6.982610670D-10 Lambda=-9.84814499D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095408 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02864 0.00000 0.00000 0.00000 0.00000 2.02864 R2 2.02521 0.00000 0.00000 0.00000 0.00000 2.02522 R3 2.60273 0.00000 0.00000 -0.00001 -0.00001 2.60272 R4 4.15672 0.00001 0.00000 0.00009 0.00009 4.15681 R5 6.30046 0.00000 0.00000 -0.00102 -0.00102 6.29944 R6 2.02951 0.00000 0.00000 0.00000 0.00000 2.02951 R7 2.02399 0.00000 0.00000 0.00000 0.00000 2.02398 R8 4.04221 0.00001 0.00000 -0.00004 -0.00004 4.04217 R9 2.02749 -0.00002 0.00000 0.00000 0.00000 2.02749 R10 2.62250 0.00000 0.00000 0.00001 0.00001 2.62250 R11 2.58989 0.00002 0.00000 -0.00002 -0.00002 2.58987 R12 2.02505 0.00000 0.00000 0.00000 0.00000 2.02505 R13 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R14 2.02930 0.00000 0.00000 0.00000 0.00000 2.02930 R15 2.64672 0.00005 0.00000 0.00008 0.00008 2.64679 R16 2.01761 0.00000 0.00000 0.00000 0.00000 2.01761 R17 2.61052 0.00000 0.00000 -0.00002 -0.00002 2.61049 R18 2.71474 0.00000 0.00000 0.00000 0.00000 2.71474 R19 2.72832 0.00002 0.00000 0.00004 0.00004 2.72836 R20 2.04583 0.00000 0.00000 -0.00001 -0.00001 2.04583 R21 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 R22 2.03704 0.00000 0.00000 0.00000 0.00000 2.03704 R23 2.04677 -0.00002 0.00000 -0.00001 -0.00001 2.04676 R24 2.05029 0.00000 0.00000 0.00000 0.00000 2.05029 R25 2.03798 0.00000 0.00000 0.00000 0.00000 2.03798 A1 2.00317 0.00000 0.00000 0.00004 0.00004 2.00320 A2 2.10039 0.00000 0.00000 0.00004 0.00004 2.10043 A3 1.56895 0.00000 0.00000 -0.00013 -0.00013 1.56882 A4 1.73869 0.00000 0.00000 -0.00074 -0.00074 1.73794 A5 2.09532 0.00000 0.00000 -0.00006 -0.00006 2.09526 A6 1.61274 0.00000 0.00000 0.00017 0.00017 1.61291 A7 0.70696 0.00000 0.00000 0.00016 0.00016 0.70712 A8 1.90100 0.00000 0.00000 -0.00008 -0.00008 1.90092 A9 2.40042 0.00000 0.00000 0.00071 0.00071 2.40113 A10 0.93687 0.00000 0.00000 0.00027 0.00027 0.93714 A11 2.09180 0.00000 0.00000 -0.00001 -0.00001 2.09179 A12 2.10759 0.00000 0.00000 0.00003 0.00003 2.10761 A13 1.92161 0.00001 0.00000 0.00004 0.00004 1.92165 A14 1.99394 0.00000 0.00000 -0.00001 -0.00001 1.99393 A15 1.59040 0.00000 0.00000 0.00010 0.00010 1.59050 A16 1.58043 0.00000 0.00000 -0.00017 -0.00017 1.58026 A17 2.08237 -0.00002 0.00000 -0.00004 -0.00004 2.08233 A18 2.04482 0.00001 0.00000 0.00008 0.00008 2.04490 A19 2.13020 0.00001 0.00000 -0.00004 -0.00004 2.13016 A20 2.06365 0.00000 0.00000 0.00001 0.00001 2.06365 A21 2.11533 0.00001 0.00000 0.00000 0.00000 2.11533 A22 2.08590 0.00000 0.00000 -0.00003 -0.00003 2.08587 A23 1.77823 -0.00002 0.00000 0.00003 0.00003 1.77827 A24 1.55217 0.00001 0.00000 0.00007 0.00007 1.55223 A25 1.77515 -0.00001 0.00000 -0.00013 -0.00013 1.77502 A26 2.12076 -0.00001 0.00000 0.00002 0.00002 2.12077 A27 2.07580 0.00004 0.00000 0.00010 0.00010 2.07590 A28 1.99658 -0.00002 0.00000 -0.00011 -0.00011 1.99646 A29 1.74808 -0.00001 0.00000 -0.00011 -0.00011 1.74797 A30 1.50143 0.00000 0.00000 0.00001 0.00001 1.50144 A31 1.82129 0.00000 0.00000 0.00007 0.00007 1.82136 A32 2.11597 0.00000 0.00000 -0.00002 -0.00002 2.11595 A33 2.17928 0.00000 0.00000 0.00002 0.00002 2.17930 A34 1.90520 0.00000 0.00000 0.00001 0.00001 1.90522 A35 2.08826 0.00000 0.00000 0.00002 0.00002 2.08827 A36 2.02025 0.00011 0.00000 -0.00002 -0.00002 2.02024 A37 1.94154 0.00000 0.00000 0.00004 0.00004 1.94158 A38 1.94255 0.00000 0.00000 -0.00001 -0.00001 1.94254 A39 1.84796 0.00000 0.00000 -0.00003 -0.00003 1.84794 A40 1.90537 0.00000 0.00000 0.00002 0.00002 1.90539 A41 1.91045 0.00000 0.00000 -0.00002 -0.00002 1.91044 A42 1.91515 0.00000 0.00000 -0.00001 -0.00001 1.91514 A43 1.72020 0.00000 0.00000 0.00026 0.00026 1.72046 A44 1.93702 0.00002 0.00000 0.00000 0.00000 1.93703 A45 1.93837 0.00000 0.00000 0.00000 0.00000 1.93837 A46 1.85720 0.00000 0.00000 -0.00001 -0.00001 1.85719 A47 1.90199 0.00000 0.00000 -0.00001 -0.00001 1.90199 A48 1.91798 -0.00001 0.00000 0.00001 0.00001 1.91798 A49 1.91090 0.00000 0.00000 0.00001 0.00001 1.91091 D1 0.01022 0.00000 0.00000 -0.00026 -0.00026 0.00996 D2 2.68376 0.00000 0.00000 -0.00024 -0.00024 2.68352 D3 -1.79685 0.00000 0.00000 -0.00042 -0.00042 -1.79727 D4 -2.67949 0.00000 0.00000 -0.00033 -0.00033 -2.67982 D5 -0.00595 0.00000 0.00000 -0.00031 -0.00031 -0.00626 D6 1.79662 0.00000 0.00000 -0.00048 -0.00048 1.79614 D7 1.78071 0.00000 0.00000 -0.00046 -0.00046 1.78025 D8 -1.82893 0.00000 0.00000 -0.00044 -0.00044 -1.82937 D9 -0.02636 0.00000 0.00000 -0.00062 -0.00062 -0.02697 D10 2.76565 0.00000 0.00000 -0.00037 -0.00037 2.76529 D11 -0.84399 0.00000 0.00000 -0.00035 -0.00035 -0.84434 D12 0.95858 0.00000 0.00000 -0.00052 -0.00052 0.95806 D13 3.03926 0.00000 0.00000 0.00053 0.00053 3.03979 D14 0.92670 0.00000 0.00000 0.00056 0.00056 0.92726 D15 -0.97175 0.00000 0.00000 0.00054 0.00054 -0.97121 D16 -1.24044 0.00000 0.00000 0.00057 0.00057 -1.23987 D17 2.93019 0.00000 0.00000 0.00059 0.00059 2.93078 D18 1.03174 0.00000 0.00000 0.00057 0.00057 1.03231 D19 0.90585 0.00000 0.00000 0.00056 0.00056 0.90640 D20 -1.20671 0.00000 0.00000 0.00058 0.00058 -1.20613 D21 -3.10516 0.00000 0.00000 0.00056 0.00056 -3.10460 D22 -1.46283 0.00000 0.00000 -0.00034 -0.00034 -1.46317 D23 2.70780 0.00000 0.00000 -0.00031 -0.00031 2.70749 D24 0.80935 0.00000 0.00000 -0.00033 -0.00033 0.80902 D25 0.85570 0.00000 0.00000 0.00121 0.00121 0.85691 D26 2.89991 0.00000 0.00000 0.00211 0.00211 2.90202 D27 -1.94993 0.00000 0.00000 0.00125 0.00125 -1.94869 D28 -0.58783 0.00000 0.00000 0.00074 0.00074 -0.58709 D29 -0.85723 0.00001 0.00000 0.00045 0.00045 -0.85679 D30 1.27249 0.00000 0.00000 0.00049 0.00049 1.27297 D31 -3.00864 -0.00002 0.00000 0.00037 0.00037 -3.00826 D32 -2.99528 0.00001 0.00000 0.00040 0.00040 -2.99487 D33 -0.86556 0.00001 0.00000 0.00044 0.00044 -0.86512 D34 1.13650 -0.00001 0.00000 0.00033 0.00033 1.13683 D35 1.29365 0.00001 0.00000 0.00041 0.00041 1.29407 D36 -2.85981 0.00000 0.00000 0.00045 0.00045 -2.85936 D37 -0.85775 -0.00002 0.00000 0.00034 0.00034 -0.85741 D38 -0.03202 0.00000 0.00000 -0.00012 -0.00012 -0.03214 D39 2.90410 -0.00001 0.00000 -0.00025 -0.00025 2.90385 D40 -2.92458 0.00000 0.00000 -0.00010 -0.00010 -2.92468 D41 0.01154 -0.00001 0.00000 -0.00024 -0.00024 0.01130 D42 -1.87319 0.00000 0.00000 0.00015 0.00015 -1.87304 D43 2.73230 0.00001 0.00000 0.00004 0.00004 2.73234 D44 0.05871 -0.00001 0.00000 0.00005 0.00005 0.05877 D45 1.02444 0.00000 0.00000 0.00012 0.00012 1.02456 D46 -0.65325 0.00001 0.00000 0.00001 0.00001 -0.65324 D47 2.95635 -0.00001 0.00000 0.00002 0.00002 2.95637 D48 -1.02391 0.00000 0.00000 -0.00001 -0.00001 -1.02391 D49 0.57320 0.00000 0.00000 -0.00007 -0.00007 0.57313 D50 -3.04112 0.00001 0.00000 -0.00002 -0.00002 -3.04114 D51 1.90964 0.00000 0.00000 -0.00014 -0.00014 1.90950 D52 -2.77644 0.00000 0.00000 -0.00020 -0.00020 -2.77664 D53 -0.10757 0.00000 0.00000 -0.00015 -0.00015 -0.10772 D54 -2.48348 -0.00001 0.00000 -0.00242 -0.00242 -2.48589 D55 1.86611 0.00000 0.00000 -0.00241 -0.00241 1.86370 D56 -0.83951 -0.00002 0.00000 -0.00243 -0.00243 -0.84194 D57 -1.62897 0.00001 0.00000 0.00052 0.00052 -1.62845 D58 0.35346 0.00000 0.00000 0.00045 0.00045 0.35391 D59 3.07026 0.00001 0.00000 0.00048 0.00048 3.07074 D60 -1.23136 0.00000 0.00000 0.00047 0.00047 -1.23089 D61 0.89766 0.00000 0.00000 0.00052 0.00052 0.89818 D62 2.97784 0.00000 0.00000 0.00049 0.00049 2.97833 D63 -1.11481 -0.00002 0.00000 0.00024 0.00024 -1.11458 D64 1.00387 -0.00001 0.00000 0.00023 0.00023 1.00410 D65 3.08223 -0.00002 0.00000 0.00024 0.00024 3.08246 D66 0.01972 0.00000 0.00000 -0.00056 -0.00056 0.01916 D67 2.16958 0.00000 0.00000 -0.00050 -0.00050 2.16908 D68 -2.01990 0.00000 0.00000 -0.00052 -0.00052 -2.02042 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004603 0.001800 NO RMS Displacement 0.000954 0.001200 YES Predicted change in Energy=-4.889231D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510959 2.134897 -1.404920 2 1 0 2.402722 1.823122 -0.895038 3 1 0 1.328693 1.636884 -2.336209 4 6 0 0.978784 3.384293 -1.175229 5 1 0 1.463270 4.053863 -0.489400 6 1 0 0.385314 3.872476 -1.921292 7 6 0 -1.444827 2.234693 -0.492640 8 1 0 -2.338509 2.520920 -1.012763 9 6 0 -0.920833 0.964962 -0.690405 10 1 0 -1.447477 0.294598 -1.339717 11 6 0 -0.724541 3.232973 0.109768 12 1 0 -0.062335 3.030442 0.930526 13 6 0 0.350015 0.646677 -0.275298 14 1 0 0.773909 1.089057 0.599080 15 8 0 0.987615 -0.551654 -0.531764 16 8 0 -1.221968 4.541890 0.077387 17 6 0 0.533184 -1.381288 -1.612950 18 1 0 -0.427421 -1.827154 -1.388288 19 1 0 0.457190 -0.818663 -2.535588 20 1 0 1.273229 -2.157714 -1.720099 21 6 0 -1.753876 5.041783 1.323060 22 1 0 -2.621032 4.470790 1.631466 23 1 0 -1.007500 5.002266 2.109514 24 1 0 -2.034525 6.067680 1.144634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073511 0.000000 3 H 1.071698 1.806985 0.000000 4 C 1.377301 2.131517 2.126911 0.000000 5 H 2.126706 2.454245 3.044766 1.073970 0.000000 6 H 2.133752 3.053356 2.461705 1.071046 1.801445 7 C 3.094977 3.890367 3.383569 2.767923 3.430222 8 H 3.888599 4.793751 3.997674 3.431653 4.132475 9 C 2.791574 3.438652 2.867144 3.113962 3.907129 10 H 3.484723 4.166312 3.240656 3.931923 4.829861 11 C 2.915049 3.574506 3.570165 2.139026 2.412340 12 H 2.954921 3.296485 3.814252 2.375572 2.321864 13 C 2.199690 2.445753 2.487102 2.949537 3.590835 14 H 2.377612 2.329006 3.037074 2.908307 3.232658 15 O 2.872951 2.788199 2.856931 3.988208 4.630208 16 O 3.931887 4.634187 4.557453 2.784311 2.787458 17 C 3.655527 3.778731 3.203951 4.806342 5.627458 18 H 4.410833 4.645161 3.997756 5.402036 6.242521 19 H 3.333520 3.668177 2.613232 4.448312 5.379646 20 H 4.310726 4.219423 3.844690 5.576507 6.335173 21 C 5.152767 5.705879 5.872463 4.056618 3.822438 22 H 5.634659 6.215423 6.274854 4.692194 4.620977 23 H 5.188033 5.546522 6.045498 4.165656 3.709249 24 H 5.876858 6.470371 6.561971 4.654284 4.354320 6 7 8 9 10 6 H 0.000000 7 C 2.841267 0.000000 8 H 3.173538 1.072902 0.000000 9 C 3.416831 1.387767 2.129489 0.000000 10 H 4.061842 2.116959 2.420195 1.071610 0.000000 11 C 2.401239 1.370500 2.090930 2.413023 3.355248 12 H 3.007038 2.137732 3.035943 2.762361 3.815424 13 C 3.621646 2.406345 3.359286 1.374290 2.118473 14 H 3.775010 2.725276 3.786213 2.133148 3.053630 15 O 4.676161 3.698924 4.553588 2.442839 2.701593 16 O 2.650696 2.386997 2.553314 3.670776 4.483138 17 C 5.264881 4.271176 4.882015 2.910351 2.608883 18 H 5.781904 4.282044 4.764349 2.920002 2.354720 19 H 4.731735 4.136942 4.613864 2.912896 2.509425 20 H 6.098530 5.309212 5.952696 3.952883 3.682495 21 C 4.058230 3.357385 3.486060 4.622605 5.451608 22 H 4.692354 3.300820 3.297538 4.535702 5.257921 23 H 4.411774 3.823861 4.204435 4.913947 5.852598 24 H 4.480451 4.209536 4.162484 5.535829 6.312297 11 12 13 14 15 11 C 0.000000 12 H 1.073861 0.000000 13 C 2.826991 2.703032 0.000000 14 H 2.661044 2.139658 1.067672 0.000000 15 O 4.203147 4.009002 1.381414 2.004098 0.000000 16 O 1.400623 2.087359 4.215235 4.022157 5.585473 17 C 5.083408 5.127111 2.436289 3.324700 1.436580 18 H 5.285578 5.395037 2.821877 3.727883 2.088746 19 H 4.980979 5.205714 2.695852 3.683185 2.089966 20 H 6.033159 5.977165 3.287002 4.021124 2.018203 21 C 2.409025 2.657234 5.128165 4.747409 6.499437 22 H 2.728449 3.018750 5.204490 4.901792 6.551857 23 H 2.685041 2.484238 5.147944 4.557195 6.465513 24 H 3.289767 3.627698 6.090116 5.742092 7.467210 16 17 18 19 20 16 O 0.000000 17 C 6.404829 0.000000 18 H 6.583634 1.082605 0.000000 19 H 6.195381 1.083321 1.765188 0.000000 20 H 7.371680 1.077954 1.763968 1.767484 0.000000 21 C 1.443787 7.423385 7.502879 7.356821 8.381942 22 H 2.092270 7.397440 7.320856 7.403925 8.386616 23 H 2.094631 7.548523 7.694939 7.589829 8.434036 24 H 2.031576 8.347725 8.445524 8.195999 9.316922 21 22 23 24 21 C 0.000000 22 H 1.083101 0.000000 23 H 1.084964 1.764790 0.000000 24 H 1.078454 1.769478 1.766601 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769637 1.755701 0.129960 2 1 0 -1.197936 2.190995 -0.752935 3 1 0 -1.432762 1.699463 0.969984 4 6 0 0.593166 1.781430 0.327608 5 1 0 1.230246 2.247377 -0.400701 6 1 0 1.003902 1.751569 1.316316 7 6 0 0.611914 -0.972116 0.608727 8 1 0 1.015056 -1.416741 1.498055 9 6 0 -0.756437 -1.024317 0.383363 10 1 0 -1.368634 -1.538058 1.097250 11 6 0 1.434685 -0.137637 -0.101880 12 1 0 1.276863 0.049380 -1.147487 13 6 0 -1.349575 -0.243910 -0.579874 14 1 0 -0.836198 0.008596 -1.481322 15 8 0 -2.711365 -0.150382 -0.792203 16 8 0 2.758731 0.031376 0.322483 17 6 0 -3.621236 -0.528162 0.253349 18 1 0 -3.619070 -1.599805 0.407008 19 1 0 -3.375831 -0.034558 1.185934 20 1 0 -4.597933 -0.214881 -0.078166 21 6 0 3.764487 -0.612853 -0.488654 22 1 0 3.648840 -1.689550 -0.467273 23 1 0 3.712158 -0.272772 -1.517612 24 1 0 4.718172 -0.337782 -0.066892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8755548 0.6439727 0.5759236 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.4281293343 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102337187 A.U. after 8 cycles Convg = 0.7053D-08 -V/T = 2.0025 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 0.000014827 0.000025614 -0.000012776 2 1 -0.000003366 -0.000004608 0.000002640 3 1 -0.000001041 -0.000004287 0.000002691 4 6 -0.000006771 0.000006285 -0.000001678 5 1 0.000005217 -0.000004060 0.000000794 6 1 0.000001323 -0.000004158 -0.000003612 7 6 0.000009663 -0.000023843 -0.000013738 8 1 0.000014814 -0.000016431 0.000005121 9 6 0.000002480 -0.000008239 -0.000003269 10 1 -0.000001716 -0.000000888 -0.000000483 11 6 -0.000015143 0.000005574 -0.000011170 12 1 0.000005719 0.000003542 -0.000001904 13 6 -0.000019256 -0.000007612 0.000003810 14 1 0.000005914 -0.000001324 -0.000003241 15 8 -0.000006643 0.000002472 0.000005272 16 8 0.000010690 0.000006187 0.000033116 17 6 0.000006815 -0.000000009 -0.000007369 18 1 0.000001086 -0.000001145 -0.000000291 19 1 -0.000007563 -0.000003933 0.000004303 20 1 0.000000650 0.000000790 -0.000000563 21 6 -0.000026400 0.000011487 -0.000001644 22 1 0.000004725 0.000022936 -0.000000008 23 1 -0.000002249 -0.000006800 0.000001535 24 1 0.000006225 0.000002447 0.000002464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033116 RMS 0.000009616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091939 RMS 0.000011151 Search for a saddle point. Step number 65 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 42 45 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06807 0.00135 0.00188 0.00196 0.00276 Eigenvalues --- 0.01423 0.01580 0.01779 0.01940 0.02110 Eigenvalues --- 0.02362 0.02447 0.02546 0.03091 0.03623 Eigenvalues --- 0.03923 0.04433 0.04704 0.05158 0.05640 Eigenvalues --- 0.05905 0.06262 0.06575 0.07162 0.07367 Eigenvalues --- 0.07820 0.08603 0.09624 0.10567 0.10864 Eigenvalues --- 0.11194 0.11271 0.12466 0.12816 0.14460 Eigenvalues --- 0.15022 0.15182 0.16164 0.17583 0.19274 Eigenvalues --- 0.19872 0.21849 0.23217 0.31003 0.35689 Eigenvalues --- 0.36204 0.37129 0.38732 0.38982 0.39525 Eigenvalues --- 0.39858 0.40002 0.40141 0.40253 0.40360 Eigenvalues --- 0.40512 0.40559 0.40629 0.40795 0.41219 Eigenvalues --- 0.42166 0.43774 0.48783 0.51801 0.52502 Eigenvalues --- 0.84637 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D49 D43 1 -0.66103 -0.52891 0.15640 0.14280 -0.14279 D59 D2 R3 D4 D10 1 -0.12592 -0.12434 0.12371 0.11386 0.11223 RFO step: Lambda0=4.100143419D-10 Lambda=-4.53321429D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048434 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02864 0.00000 0.00000 0.00000 0.00000 2.02864 R2 2.02522 0.00000 0.00000 0.00000 0.00000 2.02522 R3 2.60272 0.00000 0.00000 0.00002 0.00002 2.60274 R4 4.15681 0.00001 0.00000 0.00004 0.00004 4.15685 R5 6.29944 0.00001 0.00000 -0.00011 -0.00011 6.29933 R6 2.02951 0.00000 0.00000 0.00000 0.00000 2.02951 R7 2.02398 0.00000 0.00000 0.00000 0.00000 2.02398 R8 4.04217 0.00001 0.00000 -0.00004 -0.00004 4.04213 R9 2.02749 -0.00002 0.00000 -0.00001 -0.00001 2.02748 R10 2.62250 0.00000 0.00000 0.00000 0.00000 2.62250 R11 2.58987 0.00003 0.00000 0.00003 0.00003 2.58990 R12 2.02505 0.00000 0.00000 0.00000 0.00000 2.02505 R13 2.59703 -0.00001 0.00000 -0.00002 -0.00002 2.59701 R14 2.02930 0.00000 0.00000 0.00001 0.00001 2.02931 R15 2.64679 0.00004 0.00000 -0.00001 -0.00001 2.64679 R16 2.01761 0.00000 0.00000 0.00000 0.00000 2.01760 R17 2.61049 0.00000 0.00000 -0.00001 -0.00001 2.61048 R18 2.71474 0.00000 0.00000 0.00001 0.00001 2.71475 R19 2.72836 0.00002 0.00000 0.00002 0.00002 2.72838 R20 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 R21 2.04718 0.00000 0.00000 -0.00001 -0.00001 2.04717 R22 2.03704 0.00000 0.00000 0.00000 0.00000 2.03704 R23 2.04676 -0.00002 0.00000 -0.00001 -0.00001 2.04675 R24 2.05029 0.00000 0.00000 0.00000 0.00000 2.05029 R25 2.03798 0.00000 0.00000 0.00000 0.00000 2.03798 A1 2.00320 0.00000 0.00000 -0.00001 -0.00001 2.00320 A2 2.10043 0.00000 0.00000 0.00003 0.00003 2.10046 A3 1.56882 0.00000 0.00000 -0.00010 -0.00010 1.56871 A4 1.73794 0.00000 0.00000 -0.00032 -0.00032 1.73763 A5 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A6 1.61291 0.00000 0.00000 0.00009 0.00009 1.61300 A7 0.70712 0.00000 0.00000 0.00019 0.00019 0.70732 A8 1.90092 0.00000 0.00000 -0.00003 -0.00003 1.90089 A9 2.40113 0.00000 0.00000 0.00024 0.00024 2.40137 A10 0.93714 0.00000 0.00000 -0.00002 -0.00002 0.93711 A11 2.09179 0.00000 0.00000 -0.00004 -0.00004 2.09175 A12 2.10761 0.00000 0.00000 0.00000 0.00000 2.10761 A13 1.92165 0.00000 0.00000 0.00002 0.00002 1.92167 A14 1.99393 0.00000 0.00000 0.00002 0.00002 1.99395 A15 1.59050 0.00000 0.00000 0.00008 0.00008 1.59058 A16 1.58026 0.00000 0.00000 -0.00004 -0.00004 1.58022 A17 2.08233 -0.00002 0.00000 -0.00006 -0.00006 2.08227 A18 2.04490 0.00001 0.00000 0.00000 0.00000 2.04490 A19 2.13016 0.00001 0.00000 0.00004 0.00004 2.13020 A20 2.06365 0.00000 0.00000 0.00001 0.00001 2.06366 A21 2.11533 0.00000 0.00000 -0.00004 -0.00004 2.11529 A22 2.08587 0.00000 0.00000 0.00003 0.00003 2.08590 A23 1.77827 -0.00002 0.00000 0.00005 0.00005 1.77831 A24 1.55223 0.00001 0.00000 0.00000 0.00000 1.55223 A25 1.77502 -0.00001 0.00000 -0.00010 -0.00010 1.77492 A26 2.12077 -0.00001 0.00000 -0.00007 -0.00007 2.12071 A27 2.07590 0.00003 0.00000 0.00009 0.00009 2.07599 A28 1.99646 -0.00001 0.00000 0.00000 0.00000 1.99646 A29 1.74797 0.00000 0.00000 -0.00005 -0.00005 1.74791 A30 1.50144 0.00000 0.00000 0.00001 0.00001 1.50144 A31 1.82136 0.00000 0.00000 0.00005 0.00005 1.82142 A32 2.11595 0.00000 0.00000 0.00004 0.00004 2.11599 A33 2.17930 0.00000 0.00000 0.00000 0.00000 2.17930 A34 1.90522 0.00000 0.00000 -0.00004 -0.00004 1.90518 A35 2.08827 0.00000 0.00000 0.00000 0.00000 2.08828 A36 2.02024 0.00009 0.00000 0.00005 0.00005 2.02029 A37 1.94158 0.00000 0.00000 -0.00001 -0.00001 1.94157 A38 1.94254 0.00000 0.00000 -0.00002 -0.00002 1.94252 A39 1.84794 0.00000 0.00000 0.00001 0.00001 1.84795 A40 1.90539 0.00000 0.00000 0.00001 0.00001 1.90540 A41 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A42 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A43 1.72046 0.00000 0.00000 0.00007 0.00007 1.72053 A44 1.93703 0.00002 0.00000 0.00001 0.00001 1.93704 A45 1.93837 0.00000 0.00000 0.00000 0.00000 1.93837 A46 1.85719 0.00000 0.00000 -0.00001 -0.00001 1.85718 A47 1.90199 0.00000 0.00000 0.00000 0.00000 1.90198 A48 1.91798 -0.00001 0.00000 0.00000 0.00000 1.91799 A49 1.91091 0.00000 0.00000 0.00000 0.00000 1.91091 D1 0.00996 0.00000 0.00000 -0.00017 -0.00017 0.00979 D2 2.68352 0.00000 0.00000 -0.00022 -0.00022 2.68329 D3 -1.79727 0.00000 0.00000 -0.00026 -0.00026 -1.79753 D4 -2.67982 0.00000 0.00000 -0.00022 -0.00022 -2.68004 D5 -0.00626 0.00000 0.00000 -0.00027 -0.00027 -0.00653 D6 1.79614 0.00000 0.00000 -0.00031 -0.00031 1.79583 D7 1.78025 0.00000 0.00000 -0.00030 -0.00030 1.77995 D8 -1.82937 0.00000 0.00000 -0.00036 -0.00036 -1.82974 D9 -0.02697 0.00000 0.00000 -0.00040 -0.00040 -0.02738 D10 2.76529 0.00000 0.00000 -0.00045 -0.00045 2.76483 D11 -0.84434 0.00000 0.00000 -0.00051 -0.00051 -0.84485 D12 0.95806 0.00000 0.00000 -0.00055 -0.00055 0.95751 D13 3.03979 0.00000 0.00000 0.00035 0.00035 3.04014 D14 0.92726 0.00000 0.00000 0.00031 0.00031 0.92756 D15 -0.97121 0.00000 0.00000 0.00035 0.00035 -0.97086 D16 -1.23987 0.00000 0.00000 0.00034 0.00034 -1.23954 D17 2.93078 0.00000 0.00000 0.00030 0.00030 2.93108 D18 1.03231 0.00000 0.00000 0.00034 0.00034 1.03265 D19 0.90640 0.00000 0.00000 0.00037 0.00037 0.90677 D20 -1.20613 0.00000 0.00000 0.00033 0.00033 -1.20580 D21 -3.10460 0.00000 0.00000 0.00037 0.00037 -3.10423 D22 -1.46317 0.00000 0.00000 0.00003 0.00003 -1.46313 D23 2.70749 0.00000 0.00000 -0.00001 -0.00001 2.70748 D24 0.80902 0.00000 0.00000 0.00003 0.00003 0.80905 D25 0.85691 0.00000 0.00000 0.00002 0.00002 0.85693 D26 2.90202 0.00000 0.00000 0.00032 0.00032 2.90234 D27 -1.94869 0.00000 0.00000 0.00024 0.00024 -1.94845 D28 -0.58709 0.00000 0.00000 -0.00009 -0.00009 -0.58717 D29 -0.85679 0.00001 0.00000 0.00038 0.00038 -0.85641 D30 1.27297 0.00000 0.00000 0.00031 0.00031 1.27328 D31 -3.00826 -0.00001 0.00000 0.00030 0.00030 -3.00796 D32 -2.99487 0.00001 0.00000 0.00038 0.00038 -2.99449 D33 -0.86512 0.00000 0.00000 0.00032 0.00032 -0.86480 D34 1.13683 -0.00001 0.00000 0.00031 0.00031 1.13714 D35 1.29407 0.00001 0.00000 0.00036 0.00036 1.29443 D36 -2.85936 0.00000 0.00000 0.00029 0.00029 -2.85907 D37 -0.85741 -0.00001 0.00000 0.00029 0.00029 -0.85713 D38 -0.03214 0.00000 0.00000 -0.00011 -0.00011 -0.03224 D39 2.90385 0.00000 0.00000 -0.00009 -0.00009 2.90376 D40 -2.92468 0.00000 0.00000 -0.00005 -0.00005 -2.92473 D41 0.01130 0.00000 0.00000 -0.00003 -0.00003 0.01127 D42 -1.87304 0.00000 0.00000 0.00002 0.00002 -1.87302 D43 2.73234 0.00001 0.00000 0.00001 0.00001 2.73236 D44 0.05877 -0.00001 0.00000 -0.00003 -0.00003 0.05874 D45 1.02456 0.00000 0.00000 -0.00004 -0.00004 1.02452 D46 -0.65324 0.00000 0.00000 -0.00005 -0.00005 -0.65329 D47 2.95637 -0.00001 0.00000 -0.00009 -0.00009 2.95628 D48 -1.02391 0.00000 0.00000 -0.00004 -0.00004 -1.02396 D49 0.57313 0.00000 0.00000 -0.00006 -0.00006 0.57307 D50 -3.04114 0.00000 0.00000 -0.00007 -0.00007 -3.04121 D51 1.90950 0.00000 0.00000 -0.00003 -0.00003 1.90947 D52 -2.77664 0.00000 0.00000 -0.00005 -0.00005 -2.77669 D53 -0.10772 0.00000 0.00000 -0.00006 -0.00006 -0.10778 D54 -2.48589 -0.00001 0.00000 -0.00107 -0.00107 -2.48696 D55 1.86370 0.00001 0.00000 -0.00110 -0.00110 1.86260 D56 -0.84194 -0.00001 0.00000 -0.00112 -0.00112 -0.84306 D57 -1.62845 0.00000 0.00000 0.00010 0.00010 -1.62835 D58 0.35391 0.00000 0.00000 0.00007 0.00007 0.35398 D59 3.07074 0.00000 0.00000 0.00008 0.00008 3.07082 D60 -1.23089 0.00000 0.00000 -0.00021 -0.00021 -1.23110 D61 0.89818 0.00000 0.00000 -0.00021 -0.00021 0.89797 D62 2.97833 0.00000 0.00000 -0.00021 -0.00021 2.97811 D63 -1.11458 -0.00002 0.00000 -0.00014 -0.00014 -1.11472 D64 1.00410 -0.00001 0.00000 -0.00014 -0.00014 1.00396 D65 3.08246 -0.00002 0.00000 -0.00015 -0.00015 3.08232 D66 0.01916 0.00000 0.00000 0.00013 0.00013 0.01929 D67 2.16908 0.00000 0.00000 0.00011 0.00011 2.16919 D68 -2.02042 0.00000 0.00000 0.00012 0.00012 -2.02030 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002384 0.001800 NO RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-2.246077D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510910 2.134864 -1.405332 2 1 0 2.402795 1.822792 -0.895848 3 1 0 1.328169 1.637045 -2.336633 4 6 0 0.979060 3.384330 -1.175208 5 1 0 1.463877 4.053585 -0.489304 6 1 0 0.385583 3.872855 -1.921041 7 6 0 -1.444561 2.234818 -0.492330 8 1 0 -2.338279 2.521071 -1.012364 9 6 0 -0.920699 0.965048 -0.690175 10 1 0 -1.447524 0.294694 -1.339352 11 6 0 -0.724126 3.233095 0.109945 12 1 0 -0.061846 3.030491 0.930629 13 6 0 0.350208 0.646730 -0.275307 14 1 0 0.774342 1.089144 0.598935 15 8 0 0.987682 -0.551657 -0.531786 16 8 0 -1.221352 4.542084 0.077580 17 6 0 0.533035 -1.381334 -1.612853 18 1 0 -0.427474 -1.827278 -1.387930 19 1 0 0.456751 -0.818699 -2.535454 20 1 0 1.273115 -2.157698 -1.720213 21 6 0 -1.754355 5.041662 1.322921 22 1 0 -2.621961 4.470795 1.630272 23 1 0 -1.008762 5.001657 2.110092 24 1 0 -2.034551 6.067699 1.144588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073509 0.000000 3 H 1.071699 1.806981 0.000000 4 C 1.377311 2.131540 2.126920 0.000000 5 H 2.126689 2.454238 3.044783 1.073971 0.000000 6 H 2.133759 3.053347 2.461713 1.071046 1.801458 7 C 3.094895 3.890340 3.383315 2.767967 3.430297 8 H 3.888423 4.793637 3.997253 3.431687 4.132624 9 C 2.791530 3.438552 2.867022 3.114044 3.907124 10 H 3.484668 4.166142 3.240517 3.932061 4.829917 11 C 2.915058 3.574663 3.570019 2.139003 2.412398 12 H 2.955067 3.296818 3.814293 2.375550 2.321801 13 C 2.199711 2.445671 2.487206 2.949530 3.590642 14 H 2.377635 2.329050 3.037182 2.908156 3.232280 15 O 2.873021 2.788027 2.857240 3.988240 4.629992 16 O 3.931792 4.634281 4.557163 2.784185 2.787552 17 C 3.655538 3.778428 3.204170 4.806456 5.627359 18 H 4.410919 4.644951 3.997981 5.402263 6.242538 19 H 3.333461 3.667815 2.613346 4.448429 5.379608 20 H 4.310659 4.219011 3.844877 5.576519 6.334948 21 C 5.153134 5.706660 5.872453 4.056965 3.823281 22 H 5.634899 6.216219 6.274552 4.692386 4.621768 23 H 5.188974 5.547935 6.046091 4.166579 3.710747 24 H 5.877037 6.470908 6.561820 4.654436 4.354912 6 7 8 9 10 6 H 0.000000 7 C 2.841445 0.000000 8 H 3.173710 1.072897 0.000000 9 C 3.417126 1.387765 2.129449 0.000000 10 H 4.062251 2.116964 2.420150 1.071611 0.000000 11 C 2.401178 1.370518 2.090944 2.413063 3.355290 12 H 3.006957 2.137711 3.035932 2.762370 3.815430 13 C 3.621819 2.406308 3.359222 1.374280 2.118481 14 H 3.774978 2.725245 3.786174 2.133159 3.053653 15 O 4.676416 3.698893 4.553530 2.442826 2.701611 16 O 2.650395 2.387069 2.553429 3.670835 4.483211 17 C 5.265285 4.271184 4.881987 2.910358 2.608924 18 H 5.782455 4.282195 4.764490 2.920139 2.354915 19 H 4.732150 4.136824 4.613682 2.912760 2.509296 20 H 6.098821 5.309205 5.952655 3.952889 3.682547 21 C 4.058169 3.357005 3.485384 4.622372 5.451197 22 H 4.691980 3.300197 3.296275 4.535310 5.257166 23 H 4.412304 3.823339 4.203648 4.913600 5.852066 24 H 4.480231 4.209342 4.162122 5.535709 6.312064 11 12 13 14 15 11 C 0.000000 12 H 1.073865 0.000000 13 C 2.826994 2.703032 0.000000 14 H 2.661023 2.139639 1.067670 0.000000 15 O 4.203149 4.008983 1.381408 2.004064 0.000000 16 O 1.400619 2.087358 4.215224 4.022114 5.585460 17 C 5.083448 5.127122 2.436288 3.324680 1.436584 18 H 5.285736 5.395119 2.821956 3.727937 2.088745 19 H 4.980928 5.205663 2.695755 3.683086 2.089948 20 H 6.033167 5.977155 3.286994 4.021095 2.018216 21 C 2.409065 2.657686 5.128250 4.747722 6.499533 22 H 2.728566 3.019631 5.204661 4.902458 6.552026 23 H 2.685035 2.484609 5.148040 4.557501 6.465648 24 H 3.289783 3.627944 6.090162 5.742266 7.467261 16 17 18 19 20 16 O 0.000000 17 C 6.404867 0.000000 18 H 6.583824 1.082605 0.000000 19 H 6.195318 1.083314 1.765190 0.000000 20 H 7.371669 1.077954 1.763970 1.767480 0.000000 21 C 1.443795 7.423328 7.502777 7.356621 8.381946 22 H 2.092281 7.397248 7.320590 7.403410 8.386554 23 H 2.094637 7.548512 7.694700 7.589820 8.434131 24 H 2.031575 8.347698 8.445531 8.195838 9.316914 21 22 23 24 21 C 0.000000 22 H 1.083095 0.000000 23 H 1.084964 1.764782 0.000000 24 H 1.078454 1.769475 1.766602 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769784 1.755718 0.130115 2 1 0 -1.198512 2.190967 -0.752593 3 1 0 -1.432578 1.699312 0.970390 4 6 0 0.593100 1.781641 0.327242 5 1 0 1.229809 2.247580 -0.401399 6 1 0 1.004213 1.752014 1.315801 7 6 0 0.612027 -0.971925 0.608586 8 1 0 1.015235 -1.416447 1.497930 9 6 0 -0.756337 -1.024270 0.383353 10 1 0 -1.368421 -1.538084 1.097286 11 6 0 1.434702 -0.137395 -0.102108 12 1 0 1.276766 0.049500 -1.147723 13 6 0 -1.349599 -0.243912 -0.579833 14 1 0 -0.836317 0.008703 -1.481301 15 8 0 -2.711401 -0.150550 -0.792120 16 8 0 2.758746 0.031888 0.322136 17 6 0 -3.621198 -0.528396 0.253477 18 1 0 -3.619051 -1.600054 0.407032 19 1 0 -3.375675 -0.034882 1.186072 20 1 0 -4.597916 -0.215047 -0.077911 21 6 0 3.764500 -0.613414 -0.488166 22 1 0 3.648804 -1.690072 -0.465451 23 1 0 3.712225 -0.274614 -1.517549 24 1 0 4.718181 -0.337859 -0.066709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8754934 0.6439831 0.5759072 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.4273296813 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102337220 A.U. after 8 cycles Convg = 0.2651D-08 -V/T = 2.0025 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 0.000013115 0.000023286 -0.000007408 2 1 -0.000003192 -0.000002825 0.000004178 3 1 0.000000042 -0.000001946 0.000001523 4 6 -0.000002805 -0.000003093 -0.000005007 5 1 0.000003511 -0.000001931 -0.000001625 6 1 -0.000001686 -0.000004299 -0.000000583 7 6 0.000006341 -0.000005856 -0.000017005 8 1 0.000008837 -0.000012602 0.000003056 9 6 -0.000003724 0.000003435 0.000005123 10 1 0.000000121 -0.000000753 0.000000347 11 6 -0.000004058 -0.000018603 -0.000013715 12 1 0.000002831 0.000007041 0.000000779 13 6 -0.000005960 -0.000016023 0.000006589 14 1 0.000001847 0.000002974 -0.000002223 15 8 -0.000003139 -0.000001791 -0.000000596 16 8 -0.000000828 0.000008825 0.000028130 17 6 0.000007435 0.000002078 -0.000003328 18 1 0.000000633 -0.000000167 -0.000000911 19 1 -0.000008263 -0.000004371 -0.000000908 20 1 0.000000660 0.000000659 0.000000547 21 6 -0.000018033 0.000011400 -0.000000239 22 1 0.000002946 0.000018728 -0.000000603 23 1 -0.000002303 -0.000006551 0.000001421 24 1 0.000005673 0.000002385 0.000002458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028130 RMS 0.000007881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074414 RMS 0.000008864 Search for a saddle point. Step number 66 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 42 45 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06802 0.00145 0.00185 0.00220 0.00262 Eigenvalues --- 0.01428 0.01688 0.01825 0.01937 0.02121 Eigenvalues --- 0.02359 0.02449 0.02529 0.03107 0.03632 Eigenvalues --- 0.03922 0.04441 0.04705 0.05163 0.05633 Eigenvalues --- 0.05889 0.06262 0.06573 0.07162 0.07366 Eigenvalues --- 0.07811 0.08588 0.09623 0.10567 0.10864 Eigenvalues --- 0.11196 0.11272 0.12466 0.12801 0.14458 Eigenvalues --- 0.15019 0.15184 0.16164 0.17591 0.19277 Eigenvalues --- 0.19846 0.21802 0.23159 0.30969 0.35693 Eigenvalues --- 0.36219 0.37132 0.38733 0.38982 0.39525 Eigenvalues --- 0.39857 0.40002 0.40142 0.40253 0.40361 Eigenvalues --- 0.40512 0.40559 0.40625 0.40795 0.41221 Eigenvalues --- 0.42152 0.43772 0.48783 0.51814 0.52500 Eigenvalues --- 0.83299 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.66112 -0.52828 0.15643 -0.14379 0.14177 D59 R3 D2 D10 D4 1 -0.12765 0.12370 -0.12253 0.11599 0.11569 RFO step: Lambda0=3.406402313D-10 Lambda=-4.41576958D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066405 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02864 0.00000 0.00000 0.00000 0.00000 2.02864 R2 2.02522 0.00000 0.00000 0.00000 0.00000 2.02522 R3 2.60274 0.00000 0.00000 0.00000 0.00000 2.60274 R4 4.15685 0.00001 0.00000 0.00005 0.00005 4.15690 R5 6.29933 0.00000 0.00000 -0.00009 -0.00009 6.29924 R6 2.02951 0.00000 0.00000 0.00000 0.00000 2.02951 R7 2.02398 0.00000 0.00000 0.00000 0.00000 2.02398 R8 4.04213 0.00001 0.00000 -0.00006 -0.00006 4.04207 R9 2.02748 -0.00001 0.00000 0.00000 0.00000 2.02748 R10 2.62250 0.00000 0.00000 0.00000 0.00000 2.62249 R11 2.58990 0.00002 0.00000 -0.00001 -0.00001 2.58989 R12 2.02505 0.00000 0.00000 0.00000 0.00000 2.02505 R13 2.59701 0.00000 0.00000 0.00002 0.00002 2.59703 R14 2.02931 0.00000 0.00000 0.00000 0.00000 2.02931 R15 2.64679 0.00004 0.00000 0.00006 0.00006 2.64684 R16 2.01760 0.00000 0.00000 0.00000 0.00000 2.01760 R17 2.61048 0.00000 0.00000 -0.00001 -0.00001 2.61047 R18 2.71475 0.00000 0.00000 0.00000 0.00000 2.71475 R19 2.72838 0.00002 0.00000 0.00002 0.00002 2.72840 R20 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 R21 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 R22 2.03704 0.00000 0.00000 0.00000 0.00000 2.03704 R23 2.04675 -0.00001 0.00000 -0.00001 -0.00001 2.04674 R24 2.05029 0.00000 0.00000 0.00000 0.00000 2.05029 R25 2.03798 0.00000 0.00000 0.00000 0.00000 2.03799 A1 2.00320 0.00000 0.00000 0.00002 0.00002 2.00322 A2 2.10046 0.00000 0.00000 0.00003 0.00003 2.10048 A3 1.56871 0.00000 0.00000 -0.00012 -0.00012 1.56859 A4 1.73763 0.00000 0.00000 -0.00032 -0.00032 1.73730 A5 2.09526 0.00000 0.00000 -0.00002 -0.00002 2.09523 A6 1.61300 0.00000 0.00000 0.00014 0.00014 1.61314 A7 0.70732 0.00000 0.00000 0.00023 0.00023 0.70755 A8 1.90089 0.00000 0.00000 -0.00007 -0.00007 1.90082 A9 2.40137 0.00000 0.00000 0.00023 0.00023 2.40161 A10 0.93711 0.00000 0.00000 -0.00001 -0.00001 0.93710 A11 2.09175 0.00000 0.00000 -0.00003 -0.00003 2.09172 A12 2.10761 0.00000 0.00000 0.00003 0.00003 2.10764 A13 1.92167 0.00001 0.00000 0.00006 0.00006 1.92173 A14 1.99395 0.00000 0.00000 -0.00001 -0.00001 1.99395 A15 1.59058 0.00000 0.00000 0.00008 0.00008 1.59067 A16 1.58022 0.00000 0.00000 -0.00012 -0.00012 1.58010 A17 2.08227 -0.00001 0.00000 -0.00003 -0.00003 2.08224 A18 2.04490 0.00001 0.00000 0.00006 0.00006 2.04496 A19 2.13020 0.00001 0.00000 -0.00003 -0.00003 2.13017 A20 2.06366 0.00000 0.00000 0.00000 0.00000 2.06366 A21 2.11529 0.00000 0.00000 0.00002 0.00002 2.11531 A22 2.08590 0.00000 0.00000 -0.00003 -0.00003 2.08587 A23 1.77831 -0.00001 0.00000 0.00004 0.00004 1.77835 A24 1.55223 0.00001 0.00000 0.00006 0.00006 1.55229 A25 1.77492 -0.00001 0.00000 -0.00011 -0.00011 1.77481 A26 2.12071 0.00000 0.00000 0.00002 0.00002 2.12072 A27 2.07599 0.00002 0.00000 0.00007 0.00007 2.07606 A28 1.99646 -0.00001 0.00000 -0.00009 -0.00009 1.99637 A29 1.74791 -0.00001 0.00000 -0.00005 -0.00005 1.74786 A30 1.50144 0.00000 0.00000 -0.00001 -0.00001 1.50143 A31 1.82142 0.00000 0.00000 0.00006 0.00006 1.82147 A32 2.11599 0.00000 0.00000 -0.00002 -0.00002 2.11597 A33 2.17930 0.00000 0.00000 0.00000 0.00000 2.17930 A34 1.90518 0.00000 0.00000 0.00003 0.00003 1.90520 A35 2.08828 0.00000 0.00000 0.00002 0.00002 2.08829 A36 2.02029 0.00007 0.00000 0.00003 0.00003 2.02031 A37 1.94157 0.00000 0.00000 -0.00001 -0.00001 1.94156 A38 1.94252 0.00000 0.00000 0.00003 0.00003 1.94255 A39 1.84795 0.00000 0.00000 -0.00001 -0.00001 1.84794 A40 1.90540 0.00000 0.00000 -0.00002 -0.00002 1.90539 A41 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A42 1.91514 0.00000 0.00000 0.00000 0.00000 1.91515 A43 1.72053 0.00000 0.00000 0.00003 0.00003 1.72057 A44 1.93704 0.00002 0.00000 0.00000 0.00000 1.93704 A45 1.93837 0.00000 0.00000 0.00001 0.00001 1.93837 A46 1.85718 0.00000 0.00000 0.00000 0.00000 1.85718 A47 1.90198 0.00000 0.00000 -0.00001 -0.00001 1.90197 A48 1.91799 -0.00001 0.00000 0.00000 0.00000 1.91799 A49 1.91091 0.00000 0.00000 0.00000 0.00000 1.91092 D1 0.00979 0.00000 0.00000 -0.00016 -0.00016 0.00963 D2 2.68329 0.00000 0.00000 -0.00019 -0.00019 2.68311 D3 -1.79753 0.00000 0.00000 -0.00029 -0.00029 -1.79782 D4 -2.68004 0.00000 0.00000 -0.00023 -0.00023 -2.68027 D5 -0.00653 0.00000 0.00000 -0.00026 -0.00026 -0.00679 D6 1.79583 0.00000 0.00000 -0.00036 -0.00036 1.79546 D7 1.77995 0.00000 0.00000 -0.00035 -0.00035 1.77960 D8 -1.82974 0.00000 0.00000 -0.00037 -0.00037 -1.83011 D9 -0.02738 0.00000 0.00000 -0.00047 -0.00047 -0.02785 D10 2.76483 0.00000 0.00000 -0.00051 -0.00051 2.76432 D11 -0.84485 0.00000 0.00000 -0.00054 -0.00054 -0.84539 D12 0.95751 0.00000 0.00000 -0.00064 -0.00064 0.95687 D13 3.04014 0.00000 0.00000 0.00035 0.00035 3.04049 D14 0.92756 0.00000 0.00000 0.00037 0.00037 0.92794 D15 -0.97086 0.00000 0.00000 0.00035 0.00035 -0.97052 D16 -1.23954 0.00000 0.00000 0.00037 0.00037 -1.23916 D17 2.93108 0.00000 0.00000 0.00039 0.00039 2.93147 D18 1.03265 0.00000 0.00000 0.00037 0.00037 1.03302 D19 0.90677 0.00000 0.00000 0.00039 0.00039 0.90716 D20 -1.20580 0.00000 0.00000 0.00041 0.00041 -1.20540 D21 -3.10423 0.00000 0.00000 0.00038 0.00038 -3.10385 D22 -1.46313 0.00000 0.00000 0.00004 0.00004 -1.46310 D23 2.70748 0.00000 0.00000 0.00006 0.00006 2.70754 D24 0.80905 0.00000 0.00000 0.00003 0.00003 0.80908 D25 0.85693 0.00000 0.00000 -0.00001 -0.00001 0.85692 D26 2.90234 0.00000 0.00000 0.00033 0.00032 2.90266 D27 -1.94845 0.00000 0.00000 0.00026 0.00026 -1.94818 D28 -0.58717 0.00000 0.00000 -0.00011 -0.00011 -0.58728 D29 -0.85641 0.00001 0.00000 0.00037 0.00037 -0.85603 D30 1.27328 0.00000 0.00000 0.00041 0.00041 1.27369 D31 -3.00796 -0.00001 0.00000 0.00032 0.00032 -3.00764 D32 -2.99449 0.00001 0.00000 0.00035 0.00035 -2.99414 D33 -0.86480 0.00000 0.00000 0.00039 0.00039 -0.86441 D34 1.13714 -0.00001 0.00000 0.00030 0.00030 1.13744 D35 1.29443 0.00001 0.00000 0.00036 0.00036 1.29479 D36 -2.85907 0.00000 0.00000 0.00040 0.00040 -2.85867 D37 -0.85713 -0.00001 0.00000 0.00031 0.00031 -0.85682 D38 -0.03224 0.00000 0.00000 -0.00011 -0.00011 -0.03235 D39 2.90376 0.00000 0.00000 -0.00019 -0.00019 2.90357 D40 -2.92473 0.00000 0.00000 -0.00013 -0.00013 -2.92486 D41 0.01127 -0.00001 0.00000 -0.00021 -0.00021 0.01106 D42 -1.87302 0.00000 0.00000 0.00006 0.00006 -1.87296 D43 2.73236 0.00000 0.00000 -0.00005 -0.00005 2.73231 D44 0.05874 -0.00001 0.00000 -0.00002 -0.00002 0.05872 D45 1.02452 0.00000 0.00000 0.00007 0.00007 1.02459 D46 -0.65329 0.00000 0.00000 -0.00004 -0.00004 -0.65333 D47 2.95628 -0.00001 0.00000 -0.00001 -0.00001 2.95627 D48 -1.02396 0.00000 0.00000 0.00005 0.00005 -1.02391 D49 0.57307 0.00000 0.00000 0.00000 0.00000 0.57307 D50 -3.04121 0.00001 0.00000 0.00002 0.00002 -3.04118 D51 1.90947 0.00000 0.00000 -0.00003 -0.00003 1.90944 D52 -2.77669 0.00000 0.00000 -0.00008 -0.00008 -2.77677 D53 -0.10778 0.00000 0.00000 -0.00005 -0.00005 -0.10783 D54 -2.48696 -0.00001 0.00000 -0.00140 -0.00140 -2.48836 D55 1.86260 0.00000 0.00000 -0.00141 -0.00141 1.86119 D56 -0.84306 -0.00001 0.00000 -0.00141 -0.00141 -0.84447 D57 -1.62835 0.00000 0.00000 0.00015 0.00015 -1.62821 D58 0.35398 0.00000 0.00000 0.00012 0.00012 0.35410 D59 3.07082 0.00000 0.00000 0.00013 0.00013 3.07095 D60 -1.23110 0.00000 0.00000 -0.00027 -0.00027 -1.23137 D61 0.89797 0.00000 0.00000 -0.00028 -0.00028 0.89769 D62 2.97811 0.00000 0.00000 -0.00026 -0.00026 2.97785 D63 -1.11472 -0.00002 0.00000 -0.00050 -0.00050 -1.11522 D64 1.00396 -0.00001 0.00000 -0.00051 -0.00051 1.00345 D65 3.08232 -0.00002 0.00000 -0.00050 -0.00050 3.08181 D66 0.01929 0.00000 0.00000 0.00017 0.00017 0.01946 D67 2.16919 0.00000 0.00000 0.00017 0.00017 2.16935 D68 -2.02030 0.00000 0.00000 0.00016 0.00016 -2.02014 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003263 0.001800 NO RMS Displacement 0.000664 0.001200 YES Predicted change in Energy=-2.190863D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510882 2.134808 -1.405871 2 1 0 2.402928 1.822416 -0.896867 3 1 0 1.327555 1.637219 -2.337180 4 6 0 0.979397 3.384333 -1.175240 5 1 0 1.464598 4.053261 -0.489289 6 1 0 0.385828 3.873237 -1.920749 7 6 0 -1.444223 2.235026 -0.491973 8 1 0 -2.337986 2.521303 -1.011917 9 6 0 -0.920519 0.965188 -0.689794 10 1 0 -1.447559 0.294802 -1.338764 11 6 0 -0.723585 3.233239 0.110150 12 1 0 -0.061247 3.030618 0.930785 13 6 0 0.350502 0.646813 -0.275283 14 1 0 0.774941 1.089323 0.598761 15 8 0 0.987789 -0.551656 -0.531817 16 8 0 -1.220567 4.542354 0.077815 17 6 0 0.532841 -1.381369 -1.612729 18 1 0 -0.427541 -1.827411 -1.387457 19 1 0 0.456150 -0.818756 -2.535311 20 1 0 1.272963 -2.157655 -1.720352 21 6 0 -1.754975 5.041468 1.322752 22 1 0 -2.623339 4.470934 1.628557 23 1 0 -1.010488 5.000511 2.110920 24 1 0 -2.034306 6.067788 1.144685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073508 0.000000 3 H 1.071700 1.806994 0.000000 4 C 1.377308 2.131552 2.126905 0.000000 5 H 2.126670 2.454231 3.044789 1.073971 0.000000 6 H 2.133772 3.053342 2.461715 1.071045 1.801453 7 C 3.094818 3.890341 3.383034 2.767976 3.430339 8 H 3.888235 4.793532 3.996764 3.431694 4.132757 9 C 2.791503 3.438462 2.866940 3.114097 3.907068 10 H 3.484609 4.165949 3.240398 3.932182 4.829936 11 C 2.915084 3.574855 3.569857 2.138972 2.412448 12 H 2.955338 3.297305 3.814437 2.375583 2.321769 13 C 2.199737 2.445580 2.487360 2.949482 3.590390 14 H 2.377646 2.329092 3.037322 2.907912 3.231781 15 O 2.873097 2.787848 2.857613 3.988242 4.629732 16 O 3.931719 4.634413 4.556856 2.784062 2.787639 17 C 3.655524 3.778084 3.204415 4.806529 5.627209 18 H 4.411010 4.644725 3.998250 5.402479 6.242532 19 H 3.333413 3.667456 2.613507 4.448543 5.379566 20 H 4.310539 4.218521 3.845066 5.576465 6.334644 21 C 5.153628 5.707641 5.872479 4.057444 3.824356 22 H 5.635337 6.217377 6.274279 4.692727 4.622873 23 H 5.190123 5.549638 6.046799 4.167796 3.712738 24 H 5.877246 6.471489 6.561664 4.654609 4.355516 6 7 8 9 10 6 H 0.000000 7 C 2.841518 0.000000 8 H 3.173778 1.072898 0.000000 9 C 3.417389 1.387764 2.129430 0.000000 10 H 4.062661 2.116964 2.420124 1.071612 0.000000 11 C 2.401030 1.370511 2.090976 2.413038 3.355280 12 H 3.006848 2.137715 3.035957 2.762358 3.815416 13 C 3.621964 2.406328 3.359213 1.374291 2.118473 14 H 3.774854 2.725257 3.786181 2.133159 3.053649 15 O 4.676662 3.698901 4.553499 2.442829 2.701587 16 O 2.649997 2.387141 2.553583 3.670881 4.483294 17 C 5.265679 4.271205 4.881954 2.910394 2.608944 18 H 5.783024 4.282398 4.764677 2.920338 2.355121 19 H 4.732593 4.136694 4.613450 2.912663 2.509152 20 H 6.099085 5.309206 5.952604 3.952919 3.682580 21 C 4.058091 3.356472 3.484510 4.621982 5.450597 22 H 4.691472 3.299431 3.294630 4.534821 5.256190 23 H 4.413027 3.822445 4.202479 4.912833 5.851073 24 H 4.479954 4.209146 4.161816 5.535554 6.311827 11 12 13 14 15 11 C 0.000000 12 H 1.073866 0.000000 13 C 2.826981 2.703084 0.000000 14 H 2.660958 2.139643 1.067669 0.000000 15 O 4.203136 4.009035 1.381402 2.004077 0.000000 16 O 1.400649 2.087326 4.215232 4.022047 5.585466 17 C 5.083456 5.127185 2.436294 3.324699 1.436583 18 H 5.285892 5.395263 2.822068 3.728051 2.088739 19 H 4.980854 5.205689 2.695697 3.683043 2.089969 20 H 6.033133 5.977192 3.286975 4.021092 2.018211 21 C 2.409120 2.658171 5.128328 4.748062 6.499632 22 H 2.728830 3.020880 5.205021 4.903476 6.552395 23 H 2.684892 2.484806 5.147907 4.557606 6.465581 24 H 3.289821 3.628102 6.090204 5.742388 7.467313 16 17 18 19 20 16 O 0.000000 17 C 6.404910 0.000000 18 H 6.584058 1.082606 0.000000 19 H 6.195265 1.083315 1.765181 0.000000 20 H 7.371650 1.077954 1.763971 1.767482 0.000000 21 C 1.443805 7.423206 7.502588 7.356355 8.381901 22 H 2.092288 7.397085 7.320316 7.402829 8.386571 23 H 2.094650 7.548233 7.694089 7.589622 8.433988 24 H 2.031583 8.347665 8.445568 8.195684 9.316887 21 22 23 24 21 C 0.000000 22 H 1.083089 0.000000 23 H 1.084964 1.764770 0.000000 24 H 1.078455 1.769473 1.766605 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770017 1.755754 0.130278 2 1 0 -1.199239 2.190946 -0.752217 3 1 0 -1.432403 1.699152 0.970862 4 6 0 0.592949 1.781902 0.326792 5 1 0 1.229241 2.247839 -0.402214 6 1 0 1.004533 1.752494 1.315160 7 6 0 0.612216 -0.971638 0.608465 8 1 0 1.015496 -1.416003 1.497855 9 6 0 -0.756148 -1.024224 0.383287 10 1 0 -1.368113 -1.538142 1.097247 11 6 0 1.434703 -0.137071 -0.102389 12 1 0 1.276711 0.049632 -1.148032 13 6 0 -1.349622 -0.243911 -0.579819 14 1 0 -0.836426 0.008862 -1.481292 15 8 0 -2.711451 -0.150791 -0.792005 16 8 0 2.758784 0.032577 0.321695 17 6 0 -3.621121 -0.528722 0.253672 18 1 0 -3.618983 -1.600399 0.407099 19 1 0 -3.375476 -0.035342 1.186306 20 1 0 -4.597871 -0.215307 -0.077560 21 6 0 3.764492 -0.614138 -0.487554 22 1 0 3.648897 -1.690758 -0.462835 23 1 0 3.712046 -0.277257 -1.517558 24 1 0 4.718206 -0.337716 -0.066738 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8753907 0.6439999 0.5758898 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.4264666203 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102337246 A.U. after 8 cycles Convg = 0.3610D-08 -V/T = 2.0025 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 0.000009918 0.000015624 -0.000000809 2 1 -0.000002812 -0.000001685 0.000003667 3 1 0.000002067 -0.000003267 0.000001645 4 6 -0.000004223 0.000004101 -0.000005032 5 1 0.000003839 0.000000031 -0.000002314 6 1 -0.000001511 -0.000005259 -0.000002168 7 6 0.000005578 -0.000014616 -0.000010648 8 1 0.000008347 -0.000009868 0.000003954 9 6 0.000001180 -0.000001740 -0.000003196 10 1 -0.000000847 -0.000000756 -0.000000274 11 6 -0.000000853 0.000007003 -0.000006285 12 1 0.000001458 -0.000000583 -0.000000148 13 6 -0.000016044 -0.000008765 0.000005872 14 1 0.000004289 -0.000000630 -0.000001983 15 8 -0.000000753 0.000003988 -0.000001564 16 8 -0.000003186 -0.000000424 0.000019503 17 6 0.000003638 -0.000001562 -0.000003912 18 1 0.000000370 0.000000216 -0.000000311 19 1 -0.000004792 -0.000002414 0.000001269 20 1 -0.000000078 -0.000000020 -0.000000067 21 6 -0.000010982 0.000009559 0.000000282 22 1 0.000002405 0.000014355 -0.000000588 23 1 -0.000001734 -0.000005135 0.000001198 24 1 0.000004726 0.000001849 0.000001910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019503 RMS 0.000005887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056187 RMS 0.000006798 Search for a saddle point. Step number 67 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 42 45 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06784 0.00146 0.00195 0.00242 0.00271 Eigenvalues --- 0.01424 0.01696 0.01919 0.01988 0.02155 Eigenvalues --- 0.02304 0.02439 0.02548 0.03118 0.03648 Eigenvalues --- 0.03918 0.04454 0.04705 0.05166 0.05602 Eigenvalues --- 0.05869 0.06261 0.06561 0.07161 0.07362 Eigenvalues --- 0.07803 0.08549 0.09619 0.10566 0.10863 Eigenvalues --- 0.11192 0.11274 0.12464 0.12766 0.14456 Eigenvalues --- 0.15010 0.15185 0.16162 0.17589 0.19278 Eigenvalues --- 0.19802 0.21704 0.23055 0.30903 0.35696 Eigenvalues --- 0.36228 0.37135 0.38726 0.38981 0.39525 Eigenvalues --- 0.39854 0.40002 0.40142 0.40253 0.40362 Eigenvalues --- 0.40511 0.40559 0.40617 0.40794 0.41222 Eigenvalues --- 0.42123 0.43766 0.48781 0.51810 0.52490 Eigenvalues --- 0.80428 Eigenvectors required to have negative eigenvalues: R8 R4 D52 D43 D49 1 -0.66145 -0.52665 0.15554 -0.14579 0.13887 D59 R3 D2 D10 D4 1 -0.12924 0.12365 -0.12120 0.11875 0.11648 RFO step: Lambda0=1.495172042D-10 Lambda=-1.61379036D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018883 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02864 0.00000 0.00000 0.00000 0.00000 2.02864 R2 2.02522 0.00000 0.00000 0.00000 0.00000 2.02522 R3 2.60274 0.00000 0.00000 0.00001 0.00001 2.60274 R4 4.15690 0.00001 0.00000 0.00002 0.00002 4.15692 R5 6.29924 0.00000 0.00000 -0.00009 -0.00009 6.29915 R6 2.02951 0.00000 0.00000 0.00000 0.00000 2.02951 R7 2.02398 0.00000 0.00000 0.00000 0.00000 2.02398 R8 4.04207 0.00000 0.00000 -0.00002 -0.00002 4.04205 R9 2.02748 -0.00001 0.00000 -0.00001 -0.00001 2.02748 R10 2.62249 0.00000 0.00000 0.00000 0.00000 2.62249 R11 2.58989 0.00002 0.00000 0.00002 0.00002 2.58991 R12 2.02505 0.00000 0.00000 0.00000 0.00000 2.02505 R13 2.59703 -0.00001 0.00000 -0.00001 -0.00001 2.59702 R14 2.02931 0.00000 0.00000 0.00000 0.00000 2.02932 R15 2.64684 0.00002 0.00000 -0.00002 -0.00002 2.64683 R16 2.01760 0.00000 0.00000 0.00000 0.00000 2.01760 R17 2.61047 0.00000 0.00000 0.00000 0.00000 2.61047 R18 2.71475 0.00000 0.00000 0.00000 0.00000 2.71475 R19 2.72840 0.00001 0.00000 0.00000 0.00000 2.72840 R20 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 R21 2.04717 0.00000 0.00000 -0.00001 -0.00001 2.04716 R22 2.03704 0.00000 0.00000 0.00000 0.00000 2.03704 R23 2.04674 -0.00001 0.00000 -0.00001 -0.00001 2.04674 R24 2.05029 0.00000 0.00000 0.00000 0.00000 2.05029 R25 2.03799 0.00000 0.00000 0.00000 0.00000 2.03799 A1 2.00322 0.00000 0.00000 -0.00001 -0.00001 2.00321 A2 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A3 1.56859 0.00000 0.00000 -0.00001 -0.00001 1.56858 A4 1.73730 0.00000 0.00000 0.00003 0.00003 1.73734 A5 2.09523 0.00000 0.00000 0.00001 0.00001 2.09525 A6 1.61314 0.00000 0.00000 0.00001 0.00001 1.61314 A7 0.70755 0.00000 0.00000 0.00002 0.00002 0.70757 A8 1.90082 0.00000 0.00000 0.00000 0.00000 1.90081 A9 2.40161 0.00000 0.00000 -0.00005 -0.00005 2.40156 A10 0.93710 0.00000 0.00000 -0.00003 -0.00003 0.93707 A11 2.09172 0.00000 0.00000 -0.00002 -0.00002 2.09170 A12 2.10764 0.00000 0.00000 0.00000 0.00000 2.10763 A13 1.92173 0.00000 0.00000 0.00001 0.00001 1.92174 A14 1.99395 0.00000 0.00000 0.00001 0.00001 1.99396 A15 1.59067 0.00000 0.00000 0.00001 0.00001 1.59067 A16 1.58010 0.00000 0.00000 0.00002 0.00002 1.58012 A17 2.08224 -0.00001 0.00000 -0.00003 -0.00003 2.08221 A18 2.04496 0.00000 0.00000 0.00000 0.00000 2.04496 A19 2.13017 0.00001 0.00000 0.00003 0.00003 2.13020 A20 2.06366 0.00000 0.00000 0.00000 0.00000 2.06367 A21 2.11531 0.00000 0.00000 -0.00001 -0.00001 2.11530 A22 2.08587 0.00000 0.00000 0.00001 0.00001 2.08588 A23 1.77835 -0.00001 0.00000 0.00001 0.00001 1.77836 A24 1.55229 0.00000 0.00000 -0.00001 -0.00001 1.55228 A25 1.77481 -0.00001 0.00000 -0.00005 -0.00005 1.77477 A26 2.12072 -0.00001 0.00000 -0.00004 -0.00004 2.12068 A27 2.07606 0.00002 0.00000 0.00005 0.00005 2.07610 A28 1.99637 -0.00001 0.00000 0.00001 0.00001 1.99638 A29 1.74786 0.00000 0.00000 0.00000 0.00000 1.74786 A30 1.50143 0.00000 0.00000 0.00000 0.00000 1.50143 A31 1.82147 0.00000 0.00000 0.00001 0.00001 1.82149 A32 2.11597 0.00000 0.00000 0.00003 0.00003 2.11600 A33 2.17930 0.00000 0.00000 -0.00001 -0.00001 2.17929 A34 1.90520 0.00000 0.00000 -0.00003 -0.00003 1.90518 A35 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 A36 2.02031 0.00006 0.00000 0.00004 0.00004 2.02035 A37 1.94156 0.00000 0.00000 -0.00001 -0.00001 1.94155 A38 1.94255 0.00000 0.00000 -0.00001 -0.00001 1.94254 A39 1.84794 0.00000 0.00000 0.00001 0.00001 1.84796 A40 1.90539 0.00000 0.00000 0.00000 0.00000 1.90539 A41 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A42 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A43 1.72057 0.00000 0.00000 0.00003 0.00003 1.72060 A44 1.93704 0.00001 0.00000 0.00001 0.00001 1.93705 A45 1.93837 0.00000 0.00000 0.00000 0.00000 1.93837 A46 1.85718 0.00000 0.00000 0.00000 0.00000 1.85717 A47 1.90197 0.00000 0.00000 0.00000 0.00000 1.90197 A48 1.91799 0.00000 0.00000 0.00000 0.00000 1.91799 A49 1.91092 0.00000 0.00000 0.00000 0.00000 1.91091 D1 0.00963 0.00000 0.00000 -0.00001 -0.00001 0.00961 D2 2.68311 0.00000 0.00000 -0.00005 -0.00005 2.68306 D3 -1.79782 0.00000 0.00000 -0.00002 -0.00002 -1.79784 D4 -2.68027 0.00000 0.00000 -0.00002 -0.00002 -2.68029 D5 -0.00679 0.00000 0.00000 -0.00005 -0.00005 -0.00685 D6 1.79546 0.00000 0.00000 -0.00002 -0.00002 1.79544 D7 1.77960 0.00000 0.00000 -0.00003 -0.00003 1.77957 D8 -1.83011 0.00000 0.00000 -0.00007 -0.00007 -1.83017 D9 -0.02785 0.00000 0.00000 -0.00004 -0.00004 -0.02789 D10 2.76432 0.00000 0.00000 -0.00007 -0.00007 2.76425 D11 -0.84539 0.00000 0.00000 -0.00011 -0.00011 -0.84549 D12 0.95687 0.00000 0.00000 -0.00007 -0.00007 0.95679 D13 3.04049 0.00000 0.00000 0.00002 0.00002 3.04051 D14 0.92794 0.00000 0.00000 -0.00001 -0.00001 0.92792 D15 -0.97052 0.00000 0.00000 0.00001 0.00001 -0.97050 D16 -1.23916 0.00000 0.00000 0.00001 0.00001 -1.23916 D17 2.93147 0.00000 0.00000 -0.00002 -0.00002 2.93144 D18 1.03302 0.00000 0.00000 0.00000 0.00000 1.03302 D19 0.90716 0.00000 0.00000 0.00003 0.00003 0.90719 D20 -1.20540 0.00000 0.00000 0.00000 0.00000 -1.20540 D21 -3.10385 0.00000 0.00000 0.00002 0.00002 -3.10382 D22 -1.46310 0.00000 0.00000 0.00008 0.00008 -1.46302 D23 2.70754 0.00000 0.00000 0.00005 0.00005 2.70758 D24 0.80908 0.00000 0.00000 0.00007 0.00007 0.80916 D25 0.85692 0.00000 0.00000 -0.00025 -0.00025 0.85667 D26 2.90266 0.00000 0.00000 -0.00032 -0.00032 2.90235 D27 -1.94818 0.00000 0.00000 -0.00020 -0.00020 -1.94838 D28 -0.58728 0.00000 0.00000 -0.00020 -0.00020 -0.58748 D29 -0.85603 0.00001 0.00000 0.00006 0.00006 -0.85598 D30 1.27369 0.00000 0.00000 0.00002 0.00002 1.27371 D31 -3.00764 -0.00001 0.00000 0.00002 0.00002 -3.00762 D32 -2.99414 0.00001 0.00000 0.00007 0.00007 -2.99406 D33 -0.86441 0.00000 0.00000 0.00003 0.00003 -0.86438 D34 1.13744 -0.00001 0.00000 0.00004 0.00004 1.13748 D35 1.29479 0.00000 0.00000 0.00006 0.00006 1.29485 D36 -2.85867 0.00000 0.00000 0.00002 0.00002 -2.85864 D37 -0.85682 -0.00001 0.00000 0.00003 0.00003 -0.85679 D38 -0.03235 0.00000 0.00000 -0.00005 -0.00005 -0.03240 D39 2.90357 0.00000 0.00000 -0.00004 -0.00004 2.90353 D40 -2.92486 0.00000 0.00000 -0.00001 -0.00001 -2.92488 D41 0.01106 0.00000 0.00000 0.00000 0.00000 0.01105 D42 -1.87296 0.00000 0.00000 0.00002 0.00002 -1.87294 D43 2.73231 0.00000 0.00000 0.00004 0.00004 2.73234 D44 0.05872 -0.00001 0.00000 -0.00001 -0.00001 0.05871 D45 1.02459 0.00000 0.00000 -0.00002 -0.00002 1.02457 D46 -0.65333 0.00000 0.00000 0.00000 0.00000 -0.65333 D47 2.95627 -0.00001 0.00000 -0.00005 -0.00005 2.95622 D48 -1.02391 0.00000 0.00000 0.00001 0.00001 -1.02389 D49 0.57307 0.00000 0.00000 0.00002 0.00002 0.57308 D50 -3.04118 0.00000 0.00000 0.00000 0.00000 -3.04119 D51 1.90944 0.00000 0.00000 0.00002 0.00002 1.90946 D52 -2.77677 0.00000 0.00000 0.00003 0.00003 -2.77674 D53 -0.10783 0.00000 0.00000 0.00001 0.00001 -0.10783 D54 -2.48836 0.00000 0.00000 -0.00033 -0.00033 -2.48869 D55 1.86119 0.00001 0.00000 -0.00032 -0.00032 1.86086 D56 -0.84447 0.00000 0.00000 -0.00035 -0.00035 -0.84482 D57 -1.62821 0.00000 0.00000 0.00006 0.00006 -1.62815 D58 0.35410 0.00000 0.00000 0.00007 0.00007 0.35417 D59 3.07095 0.00000 0.00000 0.00006 0.00006 3.07102 D60 -1.23137 0.00000 0.00000 -0.00029 -0.00029 -1.23166 D61 0.89769 0.00000 0.00000 -0.00030 -0.00030 0.89740 D62 2.97785 0.00000 0.00000 -0.00029 -0.00029 2.97756 D63 -1.11522 -0.00001 0.00000 -0.00028 -0.00028 -1.11550 D64 1.00345 -0.00001 0.00000 -0.00028 -0.00028 1.00317 D65 3.08181 -0.00001 0.00000 -0.00028 -0.00028 3.08153 D66 0.01946 0.00000 0.00000 0.00022 0.00022 0.01968 D67 2.16935 0.00000 0.00000 0.00020 0.00020 2.16956 D68 -2.02014 0.00000 0.00000 0.00021 0.00021 -2.01993 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000900 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-7.994162D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0717 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3773 -DE/DX = 0.0 ! ! R4 R(1,13) 2.1997 -DE/DX = 0.0 ! ! R5 R(1,19) 3.3334 -DE/DX = 0.0 ! ! R6 R(4,5) 1.074 -DE/DX = 0.0 ! ! R7 R(4,6) 1.071 -DE/DX = 0.0 ! ! R8 R(4,11) 2.139 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0729 -DE/DX = 0.0 ! ! R10 R(7,9) 1.3878 -DE/DX = 0.0 ! ! R11 R(7,11) 1.3705 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0716 -DE/DX = 0.0 ! ! R13 R(9,13) 1.3743 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0739 -DE/DX = 0.0 ! ! R15 R(11,16) 1.4006 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0677 -DE/DX = 0.0 ! ! R17 R(13,15) 1.3814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4366 -DE/DX = 0.0 ! ! R19 R(16,21) 1.4438 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0826 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0833 -DE/DX = 0.0 ! ! R22 R(17,20) 1.078 -DE/DX = 0.0 ! ! R23 R(21,22) 1.0831 -DE/DX = 0.0 ! ! R24 R(21,23) 1.085 -DE/DX = 0.0 ! ! R25 R(21,24) 1.0785 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.776 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.3489 -DE/DX = 0.0 ! ! A3 A(2,1,13) 89.8739 -DE/DX = 0.0 ! ! A4 A(2,1,19) 99.5402 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.0481 -DE/DX = 0.0 ! ! A6 A(3,1,13) 92.426 -DE/DX = 0.0 ! ! A7 A(3,1,19) 40.5397 -DE/DX = 0.0 ! ! A8 A(4,1,13) 108.9087 -DE/DX = 0.0 ! ! A9 A(4,1,19) 137.602 -DE/DX = 0.0 ! ! A10 A(13,1,19) 53.6919 -DE/DX = 0.0 ! ! A11 A(1,4,5) 119.8468 -DE/DX = 0.0 ! ! A12 A(1,4,6) 120.7588 -DE/DX = 0.0 ! ! A13 A(1,4,11) 110.107 -DE/DX = 0.0 ! ! A14 A(5,4,6) 114.2447 -DE/DX = 0.0 ! ! A15 A(5,4,11) 91.1385 -DE/DX = 0.0 ! ! A16 A(6,4,11) 90.5328 -DE/DX = 0.0 ! ! A17 A(8,7,9) 119.3036 -DE/DX = 0.0 ! ! A18 A(8,7,11) 117.1676 -DE/DX = 0.0 ! ! A19 A(9,7,11) 122.0499 -DE/DX = 0.0 ! ! A20 A(7,9,10) 118.2393 -DE/DX = 0.0 ! ! A21 A(7,9,13) 121.1982 -DE/DX = 0.0 ! ! A22 A(10,9,13) 119.5114 -DE/DX = 0.0 ! ! A23 A(4,11,7) 101.8922 -DE/DX = 0.0 ! ! A24 A(4,11,12) 88.9398 -DE/DX = 0.0 ! ! A25 A(4,11,16) 101.6893 -DE/DX = 0.0 ! ! A26 A(7,11,12) 121.5084 -DE/DX = 0.0 ! ! A27 A(7,11,16) 118.9494 -DE/DX = 0.0 ! ! A28 A(12,11,16) 114.3835 -DE/DX = 0.0 ! ! A29 A(1,13,9) 100.145 -DE/DX = 0.0 ! ! A30 A(1,13,14) 86.0256 -DE/DX = 0.0 ! ! A31 A(1,13,15) 104.3628 -DE/DX = 0.0 ! ! A32 A(9,13,14) 121.2362 -DE/DX = 0.0 ! ! A33 A(9,13,15) 124.8648 -DE/DX = 0.0 ! ! A34 A(14,13,15) 109.16 -DE/DX = 0.0 ! ! A35 A(13,15,17) 119.6503 -DE/DX = 0.0 ! ! A36 A(11,16,21) 115.7554 -DE/DX = 0.0001 ! ! A37 A(15,17,18) 111.2432 -DE/DX = 0.0 ! ! A38 A(15,17,19) 111.2999 -DE/DX = 0.0 ! ! A39 A(15,17,20) 105.8794 -DE/DX = 0.0 ! ! A40 A(18,17,19) 109.1706 -DE/DX = 0.0 ! ! A41 A(18,17,20) 109.4602 -DE/DX = 0.0 ! ! A42 A(19,17,20) 109.7297 -DE/DX = 0.0 ! ! A43 A(1,19,17) 98.5812 -DE/DX = 0.0 ! ! A44 A(16,21,22) 110.9844 -DE/DX = 0.0 ! ! A45 A(16,21,23) 111.0605 -DE/DX = 0.0 ! ! A46 A(16,21,24) 106.4084 -DE/DX = 0.0 ! ! A47 A(22,21,23) 108.9748 -DE/DX = 0.0 ! ! A48 A(22,21,24) 109.8926 -DE/DX = 0.0 ! ! A49 A(23,21,24) 109.4874 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.5516 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 153.7306 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) -103.0077 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -153.5682 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -0.3892 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) 102.8725 -DE/DX = 0.0 ! ! D7 D(13,1,4,5) 101.9636 -DE/DX = 0.0 ! ! D8 D(13,1,4,6) -104.8573 -DE/DX = 0.0 ! ! D9 D(13,1,4,11) -1.5957 -DE/DX = 0.0 ! ! D10 D(19,1,4,5) 158.3839 -DE/DX = 0.0 ! ! D11 D(19,1,4,6) -48.4371 -DE/DX = 0.0 ! ! D12 D(19,1,4,11) 54.8246 -DE/DX = 0.0 ! ! D13 D(2,1,13,9) 174.2072 -DE/DX = 0.0 ! ! D14 D(2,1,13,14) 53.1668 -DE/DX = 0.0 ! ! D15 D(2,1,13,15) -55.6064 -DE/DX = 0.0 ! ! D16 D(3,1,13,9) -70.9989 -DE/DX = 0.0 ! ! D17 D(3,1,13,14) 167.9607 -DE/DX = 0.0 ! ! D18 D(3,1,13,15) 59.1875 -DE/DX = 0.0 ! ! D19 D(4,1,13,9) 51.9763 -DE/DX = 0.0 ! ! D20 D(4,1,13,14) -69.0641 -DE/DX = 0.0 ! ! D21 D(4,1,13,15) -177.8373 -DE/DX = 0.0 ! ! D22 D(19,1,13,9) -83.8293 -DE/DX = 0.0 ! ! D23 D(19,1,13,14) 155.1304 -DE/DX = 0.0 ! ! D24 D(19,1,13,15) 46.3571 -DE/DX = 0.0 ! ! D25 D(2,1,19,17) 49.0978 -DE/DX = 0.0 ! ! D26 D(3,1,19,17) 166.3103 -DE/DX = 0.0 ! ! D27 D(4,1,19,17) -111.6225 -DE/DX = 0.0 ! ! D28 D(13,1,19,17) -33.6486 -DE/DX = 0.0 ! ! D29 D(1,4,11,7) -49.0472 -DE/DX = 0.0 ! ! D30 D(1,4,11,12) 72.9773 -DE/DX = 0.0 ! ! D31 D(1,4,11,16) -172.3251 -DE/DX = 0.0 ! ! D32 D(5,4,11,7) -171.5515 -DE/DX = 0.0 ! ! D33 D(5,4,11,12) -49.5271 -DE/DX = 0.0 ! ! D34 D(5,4,11,16) 65.1706 -DE/DX = 0.0 ! ! D35 D(6,4,11,7) 74.1859 -DE/DX = 0.0 ! ! D36 D(6,4,11,12) -163.7896 -DE/DX = 0.0 ! ! D37 D(6,4,11,16) -49.092 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -1.8537 -DE/DX = 0.0 ! ! D39 D(8,7,9,13) 166.3621 -DE/DX = 0.0 ! ! D40 D(11,7,9,10) -167.5823 -DE/DX = 0.0 ! ! D41 D(11,7,9,13) 0.6336 -DE/DX = 0.0 ! ! D42 D(8,7,11,4) -107.3128 -DE/DX = 0.0 ! ! D43 D(8,7,11,12) 156.5497 -DE/DX = 0.0 ! ! D44 D(8,7,11,16) 3.3644 -DE/DX = 0.0 ! ! D45 D(9,7,11,4) 58.7045 -DE/DX = 0.0 ! ! D46 D(9,7,11,12) -37.433 -DE/DX = 0.0 ! ! D47 D(9,7,11,16) 169.3817 -DE/DX = 0.0 ! ! D48 D(7,9,13,1) -58.6656 -DE/DX = 0.0 ! ! D49 D(7,9,13,14) 32.8343 -DE/DX = 0.0 ! ! D50 D(7,9,13,15) -174.247 -DE/DX = 0.0 ! ! D51 D(10,9,13,1) 109.403 -DE/DX = 0.0 ! ! D52 D(10,9,13,14) -159.0971 -DE/DX = 0.0 ! ! D53 D(10,9,13,15) -6.1784 -DE/DX = 0.0 ! ! D54 D(4,11,16,21) -142.5727 -DE/DX = 0.0 ! ! D55 D(7,11,16,21) 106.6382 -DE/DX = 0.0 ! ! D56 D(12,11,16,21) -48.3843 -DE/DX = 0.0 ! ! D57 D(1,13,15,17) -93.2894 -DE/DX = 0.0 ! ! D58 D(9,13,15,17) 20.2886 -DE/DX = 0.0 ! ! D59 D(14,13,15,17) 175.9526 -DE/DX = 0.0 ! ! D60 D(13,15,17,18) -70.5522 -DE/DX = 0.0 ! ! D61 D(13,15,17,19) 51.4341 -DE/DX = 0.0 ! ! D62 D(13,15,17,20) 170.6182 -DE/DX = 0.0 ! ! D63 D(11,16,21,22) -63.8973 -DE/DX = 0.0 ! ! D64 D(11,16,21,23) 57.4936 -DE/DX = 0.0 ! ! D65 D(11,16,21,24) 176.5749 -DE/DX = 0.0 ! ! D66 D(15,17,19,1) 1.1148 -DE/DX = 0.0 ! ! D67 D(18,17,19,1) 124.2948 -DE/DX = 0.0 ! ! D68 D(20,17,19,1) -115.7453 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510882 2.134808 -1.405871 2 1 0 2.402928 1.822416 -0.896867 3 1 0 1.327555 1.637219 -2.337180 4 6 0 0.979397 3.384333 -1.175240 5 1 0 1.464598 4.053261 -0.489289 6 1 0 0.385828 3.873237 -1.920749 7 6 0 -1.444223 2.235026 -0.491973 8 1 0 -2.337986 2.521303 -1.011917 9 6 0 -0.920519 0.965188 -0.689794 10 1 0 -1.447559 0.294802 -1.338764 11 6 0 -0.723585 3.233239 0.110150 12 1 0 -0.061247 3.030618 0.930785 13 6 0 0.350502 0.646813 -0.275283 14 1 0 0.774941 1.089323 0.598761 15 8 0 0.987789 -0.551656 -0.531817 16 8 0 -1.220567 4.542354 0.077815 17 6 0 0.532841 -1.381369 -1.612729 18 1 0 -0.427541 -1.827411 -1.387457 19 1 0 0.456150 -0.818756 -2.535311 20 1 0 1.272963 -2.157655 -1.720352 21 6 0 -1.754975 5.041468 1.322752 22 1 0 -2.623339 4.470934 1.628557 23 1 0 -1.010488 5.000511 2.110920 24 1 0 -2.034306 6.067788 1.144685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073508 0.000000 3 H 1.071700 1.806994 0.000000 4 C 1.377308 2.131552 2.126905 0.000000 5 H 2.126670 2.454231 3.044789 1.073971 0.000000 6 H 2.133772 3.053342 2.461715 1.071045 1.801453 7 C 3.094818 3.890341 3.383034 2.767976 3.430339 8 H 3.888235 4.793532 3.996764 3.431694 4.132757 9 C 2.791503 3.438462 2.866940 3.114097 3.907068 10 H 3.484609 4.165949 3.240398 3.932182 4.829936 11 C 2.915084 3.574855 3.569857 2.138972 2.412448 12 H 2.955338 3.297305 3.814437 2.375583 2.321769 13 C 2.199737 2.445580 2.487360 2.949482 3.590390 14 H 2.377646 2.329092 3.037322 2.907912 3.231781 15 O 2.873097 2.787848 2.857613 3.988242 4.629732 16 O 3.931719 4.634413 4.556856 2.784062 2.787639 17 C 3.655524 3.778084 3.204415 4.806529 5.627209 18 H 4.411010 4.644725 3.998250 5.402479 6.242532 19 H 3.333413 3.667456 2.613507 4.448543 5.379566 20 H 4.310539 4.218521 3.845066 5.576465 6.334644 21 C 5.153628 5.707641 5.872479 4.057444 3.824356 22 H 5.635337 6.217377 6.274279 4.692727 4.622873 23 H 5.190123 5.549638 6.046799 4.167796 3.712738 24 H 5.877246 6.471489 6.561664 4.654609 4.355516 6 7 8 9 10 6 H 0.000000 7 C 2.841518 0.000000 8 H 3.173778 1.072898 0.000000 9 C 3.417389 1.387764 2.129430 0.000000 10 H 4.062661 2.116964 2.420124 1.071612 0.000000 11 C 2.401030 1.370511 2.090976 2.413038 3.355280 12 H 3.006848 2.137715 3.035957 2.762358 3.815416 13 C 3.621964 2.406328 3.359213 1.374291 2.118473 14 H 3.774854 2.725257 3.786181 2.133159 3.053649 15 O 4.676662 3.698901 4.553499 2.442829 2.701587 16 O 2.649997 2.387141 2.553583 3.670881 4.483294 17 C 5.265679 4.271205 4.881954 2.910394 2.608944 18 H 5.783024 4.282398 4.764677 2.920338 2.355121 19 H 4.732593 4.136694 4.613450 2.912663 2.509152 20 H 6.099085 5.309206 5.952604 3.952919 3.682580 21 C 4.058091 3.356472 3.484510 4.621982 5.450597 22 H 4.691472 3.299431 3.294630 4.534821 5.256190 23 H 4.413027 3.822445 4.202479 4.912833 5.851073 24 H 4.479954 4.209146 4.161816 5.535554 6.311827 11 12 13 14 15 11 C 0.000000 12 H 1.073866 0.000000 13 C 2.826981 2.703084 0.000000 14 H 2.660958 2.139643 1.067669 0.000000 15 O 4.203136 4.009035 1.381402 2.004077 0.000000 16 O 1.400649 2.087326 4.215232 4.022047 5.585466 17 C 5.083456 5.127185 2.436294 3.324699 1.436583 18 H 5.285892 5.395263 2.822068 3.728051 2.088739 19 H 4.980854 5.205689 2.695697 3.683043 2.089969 20 H 6.033133 5.977192 3.286975 4.021092 2.018211 21 C 2.409120 2.658171 5.128328 4.748062 6.499632 22 H 2.728830 3.020880 5.205021 4.903476 6.552395 23 H 2.684892 2.484806 5.147907 4.557606 6.465581 24 H 3.289821 3.628102 6.090204 5.742388 7.467313 16 17 18 19 20 16 O 0.000000 17 C 6.404910 0.000000 18 H 6.584058 1.082606 0.000000 19 H 6.195265 1.083315 1.765181 0.000000 20 H 7.371650 1.077954 1.763971 1.767482 0.000000 21 C 1.443805 7.423206 7.502588 7.356355 8.381901 22 H 2.092288 7.397085 7.320316 7.402829 8.386571 23 H 2.094650 7.548233 7.694089 7.589622 8.433988 24 H 2.031583 8.347665 8.445568 8.195684 9.316887 21 22 23 24 21 C 0.000000 22 H 1.083089 0.000000 23 H 1.084964 1.764770 0.000000 24 H 1.078455 1.769473 1.766605 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770017 1.755754 0.130278 2 1 0 -1.199239 2.190946 -0.752217 3 1 0 -1.432403 1.699152 0.970862 4 6 0 0.592949 1.781902 0.326792 5 1 0 1.229241 2.247839 -0.402214 6 1 0 1.004533 1.752494 1.315160 7 6 0 0.612216 -0.971638 0.608465 8 1 0 1.015496 -1.416003 1.497855 9 6 0 -0.756148 -1.024224 0.383287 10 1 0 -1.368113 -1.538142 1.097247 11 6 0 1.434703 -0.137071 -0.102389 12 1 0 1.276711 0.049632 -1.148032 13 6 0 -1.349622 -0.243911 -0.579819 14 1 0 -0.836426 0.008862 -1.481292 15 8 0 -2.711451 -0.150791 -0.792005 16 8 0 2.758784 0.032577 0.321695 17 6 0 -3.621121 -0.528722 0.253672 18 1 0 -3.618983 -1.600399 0.407099 19 1 0 -3.375476 -0.035342 1.186306 20 1 0 -4.597871 -0.215307 -0.077560 21 6 0 3.764492 -0.614138 -0.487554 22 1 0 3.648897 -1.690758 -0.462835 23 1 0 3.712046 -0.277257 -1.517558 24 1 0 4.718206 -0.337716 -0.066738 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8753907 0.6439999 0.5758898 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.47232 -20.45796 -11.24388 -11.22961 -11.22371 Alpha occ. eigenvalues -- -11.21869 -11.15750 -11.15699 -11.15656 -11.15231 Alpha occ. eigenvalues -- -1.38617 -1.36962 -1.09968 -1.01161 -0.99377 Alpha occ. eigenvalues -- -0.95484 -0.90832 -0.82472 -0.79492 -0.73635 Alpha occ. eigenvalues -- -0.70034 -0.67271 -0.64855 -0.64206 -0.62524 Alpha occ. eigenvalues -- -0.61543 -0.60265 -0.57343 -0.56075 -0.56003 Alpha occ. eigenvalues -- -0.53301 -0.51355 -0.48661 -0.48604 -0.47017 Alpha occ. eigenvalues -- -0.44596 -0.42338 -0.30379 -0.27820 Alpha virt. eigenvalues -- 0.15502 0.17185 0.26258 0.26408 0.28529 Alpha virt. eigenvalues -- 0.29272 0.31424 0.32549 0.33060 0.33759 Alpha virt. eigenvalues -- 0.34297 0.34817 0.35054 0.36201 0.37306 Alpha virt. eigenvalues -- 0.38699 0.40029 0.44674 0.46920 0.50172 Alpha virt. eigenvalues -- 0.52064 0.53903 0.55281 0.68749 0.71437 Alpha virt. eigenvalues -- 0.88077 0.89078 0.90327 0.91187 0.94677 Alpha virt. eigenvalues -- 0.95270 0.95821 0.96489 0.98063 1.02389 Alpha virt. eigenvalues -- 1.04004 1.06239 1.07779 1.09542 1.11187 Alpha virt. eigenvalues -- 1.13503 1.17264 1.19204 1.19700 1.24147 Alpha virt. eigenvalues -- 1.30204 1.30532 1.31144 1.31288 1.32420 Alpha virt. eigenvalues -- 1.33896 1.34749 1.35583 1.37713 1.39976 Alpha virt. eigenvalues -- 1.41231 1.41352 1.45163 1.48452 1.49677 Alpha virt. eigenvalues -- 1.51936 1.63598 1.65359 1.76904 1.86732 Alpha virt. eigenvalues -- 1.88789 1.93088 1.98582 2.03328 2.04462 Alpha virt. eigenvalues -- 2.08218 2.12761 2.27191 2.35768 2.42397 Alpha virt. eigenvalues -- 2.50624 2.88637 3.49973 3.62031 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459881 0.389537 0.393277 0.377929 -0.047287 -0.040295 2 H 0.389537 0.467328 -0.023647 -0.045860 -0.002209 0.001830 3 H 0.393277 -0.023647 0.468424 -0.044437 0.002078 -0.002495 4 C 0.377929 -0.045860 -0.044437 5.418537 0.389869 0.391178 5 H -0.047287 -0.002209 0.002078 0.389869 0.472519 -0.022554 6 H -0.040295 0.001830 -0.002495 0.391178 -0.022554 0.446543 7 C -0.027335 0.000051 0.000955 -0.042870 0.001063 -0.005822 8 H -0.000010 0.000000 0.000002 0.000473 -0.000015 0.000158 9 C -0.029532 0.001029 -0.004364 -0.022207 0.000074 0.001323 10 H 0.000573 -0.000002 -0.000015 -0.000004 0.000000 0.000005 11 C -0.031119 0.001330 0.001084 0.078084 -0.013986 -0.017468 12 H -0.005032 0.000176 0.000008 -0.021113 -0.002809 0.001247 13 C 0.069707 -0.012702 -0.010545 -0.020765 0.001100 0.000903 14 H -0.021667 -0.002008 0.000646 -0.004607 0.000131 0.000013 15 O -0.010506 0.001321 0.000006 0.000528 -0.000003 -0.000004 16 O 0.000520 -0.000004 -0.000003 -0.007963 0.001154 0.001900 17 C -0.001072 -0.000033 0.000660 0.000017 0.000000 0.000000 18 H -0.000060 0.000005 0.000010 0.000005 0.000000 0.000000 19 H 0.001512 -0.000039 0.000432 -0.000096 0.000000 0.000003 20 H 0.000002 -0.000011 -0.000007 0.000000 0.000000 0.000000 21 C -0.000027 0.000000 0.000000 0.001060 -0.000014 -0.000094 22 H 0.000002 0.000000 0.000000 -0.000034 0.000005 0.000002 23 H -0.000001 0.000000 0.000000 0.000019 -0.000031 0.000016 24 H 0.000000 0.000000 0.000000 -0.000014 0.000000 -0.000001 7 8 9 10 11 12 1 C -0.027335 -0.000010 -0.029532 0.000573 -0.031119 -0.005032 2 H 0.000051 0.000000 0.001029 -0.000002 0.001330 0.000176 3 H 0.000955 0.000002 -0.004364 -0.000015 0.001084 0.000008 4 C -0.042870 0.000473 -0.022207 -0.000004 0.078084 -0.021113 5 H 0.001063 -0.000015 0.000074 0.000000 -0.013986 -0.002809 6 H -0.005822 0.000158 0.001323 0.000005 -0.017468 0.001247 7 C 5.403211 0.398978 0.314372 -0.034353 0.429137 -0.074462 8 H 0.398978 0.429322 -0.032549 -0.001837 -0.039837 0.002268 9 C 0.314372 -0.032549 5.524892 0.408800 -0.084311 0.006319 10 H -0.034353 -0.001837 0.408800 0.438712 0.002334 0.000027 11 C 0.429137 -0.039837 -0.084311 0.002334 5.048257 0.383766 12 H -0.074462 0.002268 0.006319 0.000027 0.383766 0.522349 13 C -0.066022 0.001865 0.359149 -0.042858 -0.032565 -0.000892 14 H 0.003995 0.000036 -0.064633 0.001175 -0.000320 0.005153 15 O 0.002542 -0.000005 -0.046315 -0.004582 -0.000020 -0.000011 16 O -0.048779 -0.001469 0.002622 -0.000007 0.237879 -0.039059 17 C 0.000139 -0.000002 -0.007314 0.000387 0.000001 0.000002 18 H -0.000097 0.000001 0.001498 0.001288 0.000003 0.000000 19 H -0.000239 -0.000002 0.002376 0.000353 -0.000014 0.000000 20 H 0.000004 0.000000 -0.000006 0.000014 0.000000 0.000000 21 C -0.000870 0.000290 -0.000103 0.000000 -0.081072 -0.001661 22 H 0.003645 0.000135 -0.000099 0.000000 -0.000762 -0.000850 23 H -0.000641 0.000026 0.000031 0.000000 -0.006853 0.007357 24 H -0.000084 -0.000029 0.000002 0.000000 0.003828 -0.000176 13 14 15 16 17 18 1 C 0.069707 -0.021667 -0.010506 0.000520 -0.001072 -0.000060 2 H -0.012702 -0.002008 0.001321 -0.000004 -0.000033 0.000005 3 H -0.010545 0.000646 0.000006 -0.000003 0.000660 0.000010 4 C -0.020765 -0.004607 0.000528 -0.007963 0.000017 0.000005 5 H 0.001100 0.000131 -0.000003 0.001154 0.000000 0.000000 6 H 0.000903 0.000013 -0.000004 0.001900 0.000000 0.000000 7 C -0.066022 0.003995 0.002542 -0.048779 0.000139 -0.000097 8 H 0.001865 0.000036 -0.000005 -0.001469 -0.000002 0.000001 9 C 0.359149 -0.064633 -0.046315 0.002622 -0.007314 0.001498 10 H -0.042858 0.001175 -0.004582 -0.000007 0.000387 0.001288 11 C -0.032565 -0.000320 -0.000020 0.237879 0.000001 0.000003 12 H -0.000892 0.005153 -0.000011 -0.039059 0.000002 0.000000 13 C 4.969751 0.414389 0.253016 0.000004 -0.074698 -0.002458 14 H 0.414389 0.433788 -0.029989 -0.000009 0.002972 -0.000118 15 O 0.253016 -0.029989 8.385404 0.000000 0.223104 -0.033162 16 O 0.000004 -0.000009 0.000000 8.385280 0.000000 0.000000 17 C -0.074698 0.002972 0.223104 0.000000 5.038231 0.353899 18 H -0.002458 -0.000118 -0.033162 0.000000 0.353899 0.556379 19 H -0.001533 -0.000147 -0.033796 0.000000 0.348358 -0.042558 20 H 0.002731 -0.000011 -0.025395 0.000000 0.379745 -0.031709 21 C -0.000005 -0.000008 0.000000 0.227257 0.000000 0.000000 22 H 0.000002 0.000000 0.000000 -0.034261 0.000000 0.000000 23 H -0.000005 0.000001 0.000000 -0.033133 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 -0.024535 0.000000 0.000000 19 20 21 22 23 24 1 C 0.001512 0.000002 -0.000027 0.000002 -0.000001 0.000000 2 H -0.000039 -0.000011 0.000000 0.000000 0.000000 0.000000 3 H 0.000432 -0.000007 0.000000 0.000000 0.000000 0.000000 4 C -0.000096 0.000000 0.001060 -0.000034 0.000019 -0.000014 5 H 0.000000 0.000000 -0.000014 0.000005 -0.000031 0.000000 6 H 0.000003 0.000000 -0.000094 0.000002 0.000016 -0.000001 7 C -0.000239 0.000004 -0.000870 0.003645 -0.000641 -0.000084 8 H -0.000002 0.000000 0.000290 0.000135 0.000026 -0.000029 9 C 0.002376 -0.000006 -0.000103 -0.000099 0.000031 0.000002 10 H 0.000353 0.000014 0.000000 0.000000 0.000000 0.000000 11 C -0.000014 0.000000 -0.081072 -0.000762 -0.006853 0.003828 12 H 0.000000 0.000000 -0.001661 -0.000850 0.007357 -0.000176 13 C -0.001533 0.002731 -0.000005 0.000002 -0.000005 0.000000 14 H -0.000147 -0.000011 -0.000008 0.000000 0.000001 0.000000 15 O -0.033796 -0.025395 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.227257 -0.034261 -0.033133 -0.024535 17 C 0.348358 0.379745 0.000000 0.000000 0.000000 0.000000 18 H -0.042558 -0.031709 0.000000 0.000000 0.000000 0.000000 19 H 0.557555 -0.027564 0.000000 0.000000 0.000000 0.000000 20 H -0.027564 0.473734 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 5.043636 0.348633 0.350751 0.376983 22 H 0.000000 0.000000 0.348633 0.560505 -0.041847 -0.030428 23 H 0.000000 0.000000 0.350751 -0.041847 0.569896 -0.029427 24 H 0.000000 0.000000 0.376983 -0.030428 -0.029427 0.483265 Mulliken atomic charges: 1 1 C -0.478998 2 H 0.223907 3 H 0.217931 4 C -0.447727 5 H 0.220916 6 H 0.243612 7 C -0.256517 8 H 0.242200 9 C -0.331055 10 H 0.229990 11 C 0.122623 12 H 0.217395 13 C 0.192429 14 H 0.261220 15 O -0.682134 16 O -0.667393 17 C -0.264395 18 H 0.197073 19 H 0.195396 20 H 0.228474 21 C -0.264755 22 H 0.195351 23 H 0.183841 24 H 0.220616 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037161 4 C 0.016801 7 C -0.014317 9 C -0.101065 11 C 0.340019 13 C 0.453649 15 O -0.682134 16 O -0.667393 17 C 0.356548 21 C 0.335052 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2034.3080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0673 Y= -1.1597 Z= -0.1419 Tot= 1.1703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0499 YY= -65.1467 ZZ= -61.4891 XY= -0.8120 XZ= -9.8720 YZ= -2.6046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8453 YY= -5.2515 ZZ= -1.5939 XY= -0.8120 XZ= -9.8720 YZ= -2.6046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4907 YYY= -5.4760 ZZZ= -1.5888 XYY= 0.8723 XXY= -18.4321 XXZ= 2.5039 XZZ= 4.6528 YZZ= -0.0143 YYZ= 0.0456 XYZ= 2.1583 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1690.2310 YYYY= -491.6353 ZZZZ= -173.8600 XXXY= -14.5482 XXXZ= -81.6759 YYYX= 6.2661 YYYZ= -14.9611 ZZZX= 3.0595 ZZZY= -4.2355 XXYY= -399.9740 XXZZ= -375.7257 YYZZ= -101.4664 XXYZ= -3.5417 YYXZ= 1.5172 ZZXY= -0.8762 N-N= 5.424264666203D+02 E-N=-2.156638472475D+03 KE= 4.569637497786D+02 1|1|UNPC-CHWS-263|FTS|RHF|3-21G|C8H14O2|JL5810|12-Mar-2013|0||# opt=(c alcfc,ts,noeigen) freq hf/3-21g||Cyclohexene OMe TS HF 3-21G optimisat ion frequency||0,1|C,1.5108821395,2.134808259,-1.4058708332|H,2.402928 0089,1.8224160455,-0.8968672036|H,1.3275548546,1.637219282,-2.33718040 79|C,0.9793966801,3.3843326061,-1.175239693|H,1.4645981399,4.053260768 5,-0.4892887379|H,0.385827709,3.8732372572,-1.9207494569|C,-1.44422274 4,2.2350263028,-0.4919725353|H,-2.3379864533,2.5213031414,-1.011916614 3|C,-0.9205188635,0.9651879405,-0.689793618|H,-1.4475591417,0.29480173 93,-1.3387636556|C,-0.7235848072,3.2332394073,0.1101501492|H,-0.061246 7103,3.03061752,0.9307849408|C,0.3505017758,0.6468127465,-0.275282705| H,0.7749411636,1.0893231424,0.5987612808|O,0.9877889667,-0.5516561229, -0.5318171033|O,-1.2205674095,4.5423539652,0.0778153142|C,0.5328411067 ,-1.3813686229,-1.6127292995|H,-0.4275407595,-1.8274113496,-1.38745740 71|H,0.4561497556,-0.8187562558,-2.5353111999|H,1.2729632734,-2.157655 2785,-1.7203523598|C,-1.7549751141,5.0414682969,1.3227515747|H,-2.6233 391289,4.4709341,1.6285572777|H,-1.010488365,5.0005112846,2.1109201522 |H,-2.0343058568,6.0677881742,1.1446851006||Version=EM64W-G09RevC.01|S tate=1-A|HF=-458.1023372|RMSD=3.610e-009|RMSF=5.887e-006|Dipole=-0.347 0533,-0.2309348,0.1955299|Quadrupole=-2.7733073,0.7488093,2.024498,0.0 497525,-0.2395059,8.5454125|PG=C01 [X(C8H14O2)]||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 3 minutes 55.0 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 16:42:40 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_OMe_TS_HF_3_21G_opt_freq.chk -------------------------------------------------- Cyclohexene OMe TS HF 3-21G optimisation frequency -------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5108821395,2.134808259,-1.4058708332 H,0,2.4029280089,1.8224160455,-0.8968672036 H,0,1.3275548546,1.637219282,-2.3371804079 C,0,0.9793966801,3.3843326061,-1.175239693 H,0,1.4645981399,4.0532607685,-0.4892887379 H,0,0.385827709,3.8732372572,-1.9207494569 C,0,-1.444222744,2.2350263028,-0.4919725353 H,0,-2.3379864533,2.5213031414,-1.0119166143 C,0,-0.9205188635,0.9651879405,-0.689793618 H,0,-1.4475591417,0.2948017393,-1.3387636556 C,0,-0.7235848072,3.2332394073,0.1101501492 H,0,-0.0612467103,3.03061752,0.9307849408 C,0,0.3505017758,0.6468127465,-0.275282705 H,0,0.7749411636,1.0893231424,0.5987612808 O,0,0.9877889667,-0.5516561229,-0.5318171033 O,0,-1.2205674095,4.5423539652,0.0778153142 C,0,0.5328411067,-1.3813686229,-1.6127292995 H,0,-0.4275407595,-1.8274113496,-1.3874574071 H,0,0.4561497556,-0.8187562558,-2.5353111999 H,0,1.2729632734,-2.1576552785,-1.7203523598 C,0,-1.7549751141,5.0414682969,1.3227515747 H,0,-2.6233391289,4.4709341,1.6285572777 H,0,-1.010488365,5.0005112846,2.1109201522 H,0,-2.0343058568,6.0677881742,1.1446851006 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0717 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3773 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.1997 calculate D2E/DX2 analytically ! ! R5 R(1,19) 3.3334 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.074 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.071 calculate D2E/DX2 analytically ! ! R8 R(4,11) 2.139 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0729 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.3878 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.3705 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0716 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.3743 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0739 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.4006 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0677 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.3814 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4366 calculate D2E/DX2 analytically ! ! R19 R(16,21) 1.4438 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0826 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.0833 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.078 calculate D2E/DX2 analytically ! ! R23 R(21,22) 1.0831 calculate D2E/DX2 analytically ! ! R24 R(21,23) 1.085 calculate D2E/DX2 analytically ! ! R25 R(21,24) 1.0785 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.776 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.3489 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 89.8739 calculate D2E/DX2 analytically ! ! A4 A(2,1,19) 99.5402 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 120.0481 calculate D2E/DX2 analytically ! ! A6 A(3,1,13) 92.426 calculate D2E/DX2 analytically ! ! A7 A(3,1,19) 40.5397 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 108.9087 calculate D2E/DX2 analytically ! ! A9 A(4,1,19) 137.602 calculate D2E/DX2 analytically ! ! A10 A(13,1,19) 53.6919 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 119.8468 calculate D2E/DX2 analytically ! ! A12 A(1,4,6) 120.7588 calculate D2E/DX2 analytically ! ! A13 A(1,4,11) 110.107 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 114.2447 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 91.1385 calculate D2E/DX2 analytically ! ! A16 A(6,4,11) 90.5328 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 119.3036 calculate D2E/DX2 analytically ! ! A18 A(8,7,11) 117.1676 calculate D2E/DX2 analytically ! ! A19 A(9,7,11) 122.0499 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 118.2393 calculate D2E/DX2 analytically ! ! A21 A(7,9,13) 121.1982 calculate D2E/DX2 analytically ! ! A22 A(10,9,13) 119.5114 calculate D2E/DX2 analytically ! ! A23 A(4,11,7) 101.8922 calculate D2E/DX2 analytically ! ! A24 A(4,11,12) 88.9398 calculate D2E/DX2 analytically ! ! A25 A(4,11,16) 101.6893 calculate D2E/DX2 analytically ! ! A26 A(7,11,12) 121.5084 calculate D2E/DX2 analytically ! ! A27 A(7,11,16) 118.9494 calculate D2E/DX2 analytically ! ! A28 A(12,11,16) 114.3835 calculate D2E/DX2 analytically ! ! A29 A(1,13,9) 100.145 calculate D2E/DX2 analytically ! ! A30 A(1,13,14) 86.0256 calculate D2E/DX2 analytically ! ! A31 A(1,13,15) 104.3628 calculate D2E/DX2 analytically ! ! A32 A(9,13,14) 121.2362 calculate D2E/DX2 analytically ! ! A33 A(9,13,15) 124.8648 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 109.16 calculate D2E/DX2 analytically ! ! A35 A(13,15,17) 119.6503 calculate D2E/DX2 analytically ! ! A36 A(11,16,21) 115.7554 calculate D2E/DX2 analytically ! ! A37 A(15,17,18) 111.2432 calculate D2E/DX2 analytically ! ! A38 A(15,17,19) 111.2999 calculate D2E/DX2 analytically ! ! A39 A(15,17,20) 105.8794 calculate D2E/DX2 analytically ! ! A40 A(18,17,19) 109.1706 calculate D2E/DX2 analytically ! ! A41 A(18,17,20) 109.4602 calculate D2E/DX2 analytically ! ! A42 A(19,17,20) 109.7297 calculate D2E/DX2 analytically ! ! A43 A(1,19,17) 98.5812 calculate D2E/DX2 analytically ! ! A44 A(16,21,22) 110.9844 calculate D2E/DX2 analytically ! ! A45 A(16,21,23) 111.0605 calculate D2E/DX2 analytically ! ! A46 A(16,21,24) 106.4084 calculate D2E/DX2 analytically ! ! A47 A(22,21,23) 108.9748 calculate D2E/DX2 analytically ! ! A48 A(22,21,24) 109.8926 calculate D2E/DX2 analytically ! ! A49 A(23,21,24) 109.4874 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.5516 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 153.7306 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) -103.0077 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -153.5682 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -0.3892 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,11) 102.8725 calculate D2E/DX2 analytically ! ! D7 D(13,1,4,5) 101.9636 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,6) -104.8573 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,11) -1.5957 calculate D2E/DX2 analytically ! ! D10 D(19,1,4,5) 158.3839 calculate D2E/DX2 analytically ! ! D11 D(19,1,4,6) -48.4371 calculate D2E/DX2 analytically ! ! D12 D(19,1,4,11) 54.8246 calculate D2E/DX2 analytically ! ! D13 D(2,1,13,9) 174.2072 calculate D2E/DX2 analytically ! ! D14 D(2,1,13,14) 53.1668 calculate D2E/DX2 analytically ! ! D15 D(2,1,13,15) -55.6064 calculate D2E/DX2 analytically ! ! D16 D(3,1,13,9) -70.9989 calculate D2E/DX2 analytically ! ! D17 D(3,1,13,14) 167.9607 calculate D2E/DX2 analytically ! ! D18 D(3,1,13,15) 59.1875 calculate D2E/DX2 analytically ! ! D19 D(4,1,13,9) 51.9763 calculate D2E/DX2 analytically ! ! D20 D(4,1,13,14) -69.0641 calculate D2E/DX2 analytically ! ! D21 D(4,1,13,15) -177.8373 calculate D2E/DX2 analytically ! ! D22 D(19,1,13,9) -83.8293 calculate D2E/DX2 analytically ! ! D23 D(19,1,13,14) 155.1304 calculate D2E/DX2 analytically ! ! D24 D(19,1,13,15) 46.3571 calculate D2E/DX2 analytically ! ! D25 D(2,1,19,17) 49.0978 calculate D2E/DX2 analytically ! ! D26 D(3,1,19,17) 166.3103 calculate D2E/DX2 analytically ! ! D27 D(4,1,19,17) -111.6225 calculate D2E/DX2 analytically ! ! D28 D(13,1,19,17) -33.6486 calculate D2E/DX2 analytically ! ! D29 D(1,4,11,7) -49.0472 calculate D2E/DX2 analytically ! ! D30 D(1,4,11,12) 72.9773 calculate D2E/DX2 analytically ! ! D31 D(1,4,11,16) -172.3251 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,7) -171.5515 calculate D2E/DX2 analytically ! ! D33 D(5,4,11,12) -49.5271 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,16) 65.1706 calculate D2E/DX2 analytically ! ! D35 D(6,4,11,7) 74.1859 calculate D2E/DX2 analytically ! ! D36 D(6,4,11,12) -163.7896 calculate D2E/DX2 analytically ! ! D37 D(6,4,11,16) -49.092 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -1.8537 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,13) 166.3621 calculate D2E/DX2 analytically ! ! D40 D(11,7,9,10) -167.5823 calculate D2E/DX2 analytically ! ! D41 D(11,7,9,13) 0.6336 calculate D2E/DX2 analytically ! ! D42 D(8,7,11,4) -107.3128 calculate D2E/DX2 analytically ! ! D43 D(8,7,11,12) 156.5497 calculate D2E/DX2 analytically ! ! D44 D(8,7,11,16) 3.3644 calculate D2E/DX2 analytically ! ! D45 D(9,7,11,4) 58.7045 calculate D2E/DX2 analytically ! ! D46 D(9,7,11,12) -37.433 calculate D2E/DX2 analytically ! ! D47 D(9,7,11,16) 169.3817 calculate D2E/DX2 analytically ! ! D48 D(7,9,13,1) -58.6656 calculate D2E/DX2 analytically ! ! D49 D(7,9,13,14) 32.8343 calculate D2E/DX2 analytically ! ! D50 D(7,9,13,15) -174.247 calculate D2E/DX2 analytically ! ! D51 D(10,9,13,1) 109.403 calculate D2E/DX2 analytically ! ! D52 D(10,9,13,14) -159.0971 calculate D2E/DX2 analytically ! ! D53 D(10,9,13,15) -6.1784 calculate D2E/DX2 analytically ! ! D54 D(4,11,16,21) -142.5727 calculate D2E/DX2 analytically ! ! D55 D(7,11,16,21) 106.6382 calculate D2E/DX2 analytically ! ! D56 D(12,11,16,21) -48.3843 calculate D2E/DX2 analytically ! ! D57 D(1,13,15,17) -93.2894 calculate D2E/DX2 analytically ! ! D58 D(9,13,15,17) 20.2886 calculate D2E/DX2 analytically ! ! D59 D(14,13,15,17) 175.9526 calculate D2E/DX2 analytically ! ! D60 D(13,15,17,18) -70.5522 calculate D2E/DX2 analytically ! ! D61 D(13,15,17,19) 51.4341 calculate D2E/DX2 analytically ! ! D62 D(13,15,17,20) 170.6182 calculate D2E/DX2 analytically ! ! D63 D(11,16,21,22) -63.8973 calculate D2E/DX2 analytically ! ! D64 D(11,16,21,23) 57.4936 calculate D2E/DX2 analytically ! ! D65 D(11,16,21,24) 176.5749 calculate D2E/DX2 analytically ! ! D66 D(15,17,19,1) 1.1148 calculate D2E/DX2 analytically ! ! D67 D(18,17,19,1) 124.2948 calculate D2E/DX2 analytically ! ! D68 D(20,17,19,1) -115.7453 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 1.510882 2.134808 -1.405871 2 1 0 2.402928 1.822416 -0.896867 3 1 0 1.327555 1.637219 -2.337180 4 6 0 0.979397 3.384333 -1.175240 5 1 0 1.464598 4.053261 -0.489289 6 1 0 0.385828 3.873237 -1.920749 7 6 0 -1.444223 2.235026 -0.491973 8 1 0 -2.337986 2.521303 -1.011917 9 6 0 -0.920519 0.965188 -0.689794 10 1 0 -1.447559 0.294802 -1.338764 11 6 0 -0.723585 3.233239 0.110150 12 1 0 -0.061247 3.030618 0.930785 13 6 0 0.350502 0.646813 -0.275283 14 1 0 0.774941 1.089323 0.598761 15 8 0 0.987789 -0.551656 -0.531817 16 8 0 -1.220567 4.542354 0.077815 17 6 0 0.532841 -1.381369 -1.612729 18 1 0 -0.427541 -1.827411 -1.387457 19 1 0 0.456150 -0.818756 -2.535311 20 1 0 1.272963 -2.157655 -1.720352 21 6 0 -1.754975 5.041468 1.322752 22 1 0 -2.623339 4.470934 1.628557 23 1 0 -1.010488 5.000511 2.110920 24 1 0 -2.034306 6.067788 1.144685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073508 0.000000 3 H 1.071700 1.806994 0.000000 4 C 1.377308 2.131552 2.126905 0.000000 5 H 2.126670 2.454231 3.044789 1.073971 0.000000 6 H 2.133772 3.053342 2.461715 1.071045 1.801453 7 C 3.094818 3.890341 3.383034 2.767976 3.430339 8 H 3.888235 4.793532 3.996764 3.431694 4.132757 9 C 2.791503 3.438462 2.866940 3.114097 3.907068 10 H 3.484609 4.165949 3.240398 3.932182 4.829936 11 C 2.915084 3.574855 3.569857 2.138972 2.412448 12 H 2.955338 3.297305 3.814437 2.375583 2.321769 13 C 2.199737 2.445580 2.487360 2.949482 3.590390 14 H 2.377646 2.329092 3.037322 2.907912 3.231781 15 O 2.873097 2.787848 2.857613 3.988242 4.629732 16 O 3.931719 4.634413 4.556856 2.784062 2.787639 17 C 3.655524 3.778084 3.204415 4.806529 5.627209 18 H 4.411010 4.644725 3.998250 5.402479 6.242532 19 H 3.333413 3.667456 2.613507 4.448543 5.379566 20 H 4.310539 4.218521 3.845066 5.576465 6.334644 21 C 5.153628 5.707641 5.872479 4.057444 3.824356 22 H 5.635337 6.217377 6.274279 4.692727 4.622873 23 H 5.190123 5.549638 6.046799 4.167796 3.712738 24 H 5.877246 6.471489 6.561664 4.654609 4.355516 6 7 8 9 10 6 H 0.000000 7 C 2.841518 0.000000 8 H 3.173778 1.072898 0.000000 9 C 3.417389 1.387764 2.129430 0.000000 10 H 4.062661 2.116964 2.420124 1.071612 0.000000 11 C 2.401030 1.370511 2.090976 2.413038 3.355280 12 H 3.006848 2.137715 3.035957 2.762358 3.815416 13 C 3.621964 2.406328 3.359213 1.374291 2.118473 14 H 3.774854 2.725257 3.786181 2.133159 3.053649 15 O 4.676662 3.698901 4.553499 2.442829 2.701587 16 O 2.649997 2.387141 2.553583 3.670881 4.483294 17 C 5.265679 4.271205 4.881954 2.910394 2.608944 18 H 5.783024 4.282398 4.764677 2.920338 2.355121 19 H 4.732593 4.136694 4.613450 2.912663 2.509152 20 H 6.099085 5.309206 5.952604 3.952919 3.682580 21 C 4.058091 3.356472 3.484510 4.621982 5.450597 22 H 4.691472 3.299431 3.294630 4.534821 5.256190 23 H 4.413027 3.822445 4.202479 4.912833 5.851073 24 H 4.479954 4.209146 4.161816 5.535554 6.311827 11 12 13 14 15 11 C 0.000000 12 H 1.073866 0.000000 13 C 2.826981 2.703084 0.000000 14 H 2.660958 2.139643 1.067669 0.000000 15 O 4.203136 4.009035 1.381402 2.004077 0.000000 16 O 1.400649 2.087326 4.215232 4.022047 5.585466 17 C 5.083456 5.127185 2.436294 3.324699 1.436583 18 H 5.285892 5.395263 2.822068 3.728051 2.088739 19 H 4.980854 5.205689 2.695697 3.683043 2.089969 20 H 6.033133 5.977192 3.286975 4.021092 2.018211 21 C 2.409120 2.658171 5.128328 4.748062 6.499632 22 H 2.728830 3.020880 5.205021 4.903476 6.552395 23 H 2.684892 2.484806 5.147907 4.557606 6.465581 24 H 3.289821 3.628102 6.090204 5.742388 7.467313 16 17 18 19 20 16 O 0.000000 17 C 6.404910 0.000000 18 H 6.584058 1.082606 0.000000 19 H 6.195265 1.083315 1.765181 0.000000 20 H 7.371650 1.077954 1.763971 1.767482 0.000000 21 C 1.443805 7.423206 7.502588 7.356355 8.381901 22 H 2.092288 7.397085 7.320316 7.402829 8.386571 23 H 2.094650 7.548233 7.694089 7.589622 8.433988 24 H 2.031583 8.347665 8.445568 8.195684 9.316887 21 22 23 24 21 C 0.000000 22 H 1.083089 0.000000 23 H 1.084964 1.764770 0.000000 24 H 1.078455 1.769473 1.766605 0.000000 Stoichiometry C8H14O2 Framework group C1[X(C8H14O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770017 1.755754 0.130278 2 1 0 -1.199239 2.190946 -0.752217 3 1 0 -1.432403 1.699152 0.970862 4 6 0 0.592949 1.781902 0.326792 5 1 0 1.229241 2.247839 -0.402214 6 1 0 1.004533 1.752494 1.315160 7 6 0 0.612216 -0.971638 0.608465 8 1 0 1.015496 -1.416003 1.497855 9 6 0 -0.756148 -1.024224 0.383287 10 1 0 -1.368113 -1.538142 1.097247 11 6 0 1.434703 -0.137071 -0.102389 12 1 0 1.276711 0.049632 -1.148032 13 6 0 -1.349622 -0.243911 -0.579819 14 1 0 -0.836426 0.008862 -1.481292 15 8 0 -2.711451 -0.150791 -0.792005 16 8 0 2.758784 0.032577 0.321695 17 6 0 -3.621121 -0.528722 0.253672 18 1 0 -3.618983 -1.600399 0.407099 19 1 0 -3.375476 -0.035342 1.186306 20 1 0 -4.597871 -0.215307 -0.077560 21 6 0 3.764492 -0.614138 -0.487554 22 1 0 3.648897 -1.690758 -0.462835 23 1 0 3.712046 -0.277257 -1.517558 24 1 0 4.718206 -0.337716 -0.066738 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8753907 0.6439999 0.5758898 Standard basis: 3-21G (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 192 primitive gaussians, 118 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 542.4264666203 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_OMe_TS_HF_3_21G_opt_freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=25554823. SCF Done: E(RHF) = -458.102337246 A.U. after 1 cycles Convg = 0.1897D-08 -V/T = 2.0025 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 118 NOA= 39 NOB= 39 NVA= 79 NVB= 79 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=25451770. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.03D-13 3.33D-08 XBig12= 3.73D+01 3.00D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.03D-13 3.33D-08 XBig12= 3.86D+00 5.64D-01. 3 vectors produced by pass 2 Test12= 1.03D-13 3.33D-08 XBig12= 3.77D-01 1.98D-01. 3 vectors produced by pass 3 Test12= 1.03D-13 3.33D-08 XBig12= 2.30D-02 5.08D-02. 3 vectors produced by pass 4 Test12= 1.03D-13 3.33D-08 XBig12= 2.45D-03 1.45D-02. 3 vectors produced by pass 5 Test12= 1.03D-13 3.33D-08 XBig12= 2.22D-04 5.32D-03. 3 vectors produced by pass 6 Test12= 1.03D-13 3.33D-08 XBig12= 8.29D-06 6.38D-04. 3 vectors produced by pass 7 Test12= 1.03D-13 3.33D-08 XBig12= 3.94D-07 1.12D-04. 3 vectors produced by pass 8 Test12= 1.03D-13 3.33D-08 XBig12= 2.38D-08 2.25D-05. 3 vectors produced by pass 9 Test12= 1.03D-13 3.33D-08 XBig12= 5.73D-10 3.13D-06. 3 vectors produced by pass 10 Test12= 1.03D-13 3.33D-08 XBig12= 1.83D-11 5.81D-07. 2 vectors produced by pass 11 Test12= 1.03D-13 3.33D-08 XBig12= 8.12D-13 1.31D-07. Inverted reduced A of dimension 35 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=25452274. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 69 vectors produced by pass 0 Test12= 4.11D-15 1.33D-09 XBig12= 7.05D-02 1.09D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.11D-15 1.33D-09 XBig12= 4.52D-03 1.42D-02. 69 vectors produced by pass 2 Test12= 4.11D-15 1.33D-09 XBig12= 4.65D-05 1.15D-03. 69 vectors produced by pass 3 Test12= 4.11D-15 1.33D-09 XBig12= 2.92D-07 1.07D-04. 69 vectors produced by pass 4 Test12= 4.11D-15 1.33D-09 XBig12= 2.00D-09 6.53D-06. 69 vectors produced by pass 5 Test12= 4.11D-15 1.33D-09 XBig12= 1.12D-11 4.51D-07. 54 vectors produced by pass 6 Test12= 4.11D-15 1.33D-09 XBig12= 4.79D-14 2.03D-08. Inverted reduced A of dimension 468 with in-core refinement. Isotropic polarizability for W= 0.000000 89.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.47232 -20.45796 -11.24388 -11.22961 -11.22371 Alpha occ. eigenvalues -- -11.21869 -11.15750 -11.15699 -11.15656 -11.15231 Alpha occ. eigenvalues -- -1.38617 -1.36962 -1.09968 -1.01161 -0.99377 Alpha occ. eigenvalues -- -0.95484 -0.90832 -0.82472 -0.79492 -0.73635 Alpha occ. eigenvalues -- -0.70034 -0.67271 -0.64855 -0.64206 -0.62524 Alpha occ. eigenvalues -- -0.61543 -0.60265 -0.57343 -0.56075 -0.56003 Alpha occ. eigenvalues -- -0.53301 -0.51355 -0.48661 -0.48604 -0.47017 Alpha occ. eigenvalues -- -0.44596 -0.42338 -0.30379 -0.27820 Alpha virt. eigenvalues -- 0.15502 0.17185 0.26258 0.26408 0.28529 Alpha virt. eigenvalues -- 0.29272 0.31424 0.32549 0.33060 0.33759 Alpha virt. eigenvalues -- 0.34297 0.34817 0.35054 0.36201 0.37306 Alpha virt. eigenvalues -- 0.38699 0.40029 0.44674 0.46920 0.50172 Alpha virt. eigenvalues -- 0.52064 0.53903 0.55281 0.68749 0.71437 Alpha virt. eigenvalues -- 0.88077 0.89078 0.90327 0.91187 0.94677 Alpha virt. eigenvalues -- 0.95270 0.95821 0.96489 0.98063 1.02389 Alpha virt. eigenvalues -- 1.04004 1.06239 1.07779 1.09542 1.11187 Alpha virt. eigenvalues -- 1.13503 1.17264 1.19204 1.19700 1.24147 Alpha virt. eigenvalues -- 1.30204 1.30532 1.31144 1.31288 1.32420 Alpha virt. eigenvalues -- 1.33896 1.34749 1.35583 1.37713 1.39976 Alpha virt. eigenvalues -- 1.41231 1.41352 1.45163 1.48452 1.49677 Alpha virt. eigenvalues -- 1.51936 1.63598 1.65359 1.76904 1.86732 Alpha virt. eigenvalues -- 1.88789 1.93088 1.98582 2.03328 2.04462 Alpha virt. eigenvalues -- 2.08218 2.12761 2.27191 2.35768 2.42397 Alpha virt. eigenvalues -- 2.50624 2.88637 3.49973 3.62031 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459881 0.389537 0.393277 0.377929 -0.047287 -0.040295 2 H 0.389537 0.467328 -0.023647 -0.045860 -0.002209 0.001830 3 H 0.393277 -0.023647 0.468424 -0.044437 0.002078 -0.002495 4 C 0.377929 -0.045860 -0.044437 5.418536 0.389869 0.391178 5 H -0.047287 -0.002209 0.002078 0.389869 0.472519 -0.022554 6 H -0.040295 0.001830 -0.002495 0.391178 -0.022554 0.446543 7 C -0.027335 0.000051 0.000955 -0.042870 0.001063 -0.005822 8 H -0.000010 0.000000 0.000002 0.000473 -0.000015 0.000158 9 C -0.029532 0.001029 -0.004364 -0.022207 0.000074 0.001323 10 H 0.000573 -0.000002 -0.000015 -0.000004 0.000000 0.000005 11 C -0.031119 0.001330 0.001084 0.078084 -0.013986 -0.017468 12 H -0.005032 0.000176 0.000008 -0.021113 -0.002809 0.001247 13 C 0.069707 -0.012702 -0.010545 -0.020765 0.001100 0.000903 14 H -0.021667 -0.002008 0.000646 -0.004607 0.000131 0.000013 15 O -0.010506 0.001321 0.000006 0.000528 -0.000003 -0.000004 16 O 0.000520 -0.000004 -0.000003 -0.007963 0.001154 0.001900 17 C -0.001072 -0.000033 0.000660 0.000017 0.000000 0.000000 18 H -0.000060 0.000005 0.000010 0.000005 0.000000 0.000000 19 H 0.001512 -0.000039 0.000432 -0.000096 0.000000 0.000003 20 H 0.000002 -0.000011 -0.000007 0.000000 0.000000 0.000000 21 C -0.000027 0.000000 0.000000 0.001060 -0.000014 -0.000094 22 H 0.000002 0.000000 0.000000 -0.000034 0.000005 0.000002 23 H -0.000001 0.000000 0.000000 0.000019 -0.000031 0.000016 24 H 0.000000 0.000000 0.000000 -0.000014 0.000000 -0.000001 7 8 9 10 11 12 1 C -0.027335 -0.000010 -0.029532 0.000573 -0.031119 -0.005032 2 H 0.000051 0.000000 0.001029 -0.000002 0.001330 0.000176 3 H 0.000955 0.000002 -0.004364 -0.000015 0.001084 0.000008 4 C -0.042870 0.000473 -0.022207 -0.000004 0.078084 -0.021113 5 H 0.001063 -0.000015 0.000074 0.000000 -0.013986 -0.002809 6 H -0.005822 0.000158 0.001323 0.000005 -0.017468 0.001247 7 C 5.403211 0.398978 0.314372 -0.034353 0.429137 -0.074462 8 H 0.398978 0.429322 -0.032549 -0.001837 -0.039837 0.002268 9 C 0.314372 -0.032549 5.524892 0.408800 -0.084311 0.006319 10 H -0.034353 -0.001837 0.408800 0.438712 0.002334 0.000027 11 C 0.429137 -0.039837 -0.084311 0.002334 5.048257 0.383766 12 H -0.074462 0.002268 0.006319 0.000027 0.383766 0.522349 13 C -0.066022 0.001865 0.359149 -0.042858 -0.032565 -0.000892 14 H 0.003995 0.000036 -0.064633 0.001175 -0.000320 0.005153 15 O 0.002542 -0.000005 -0.046315 -0.004582 -0.000020 -0.000011 16 O -0.048779 -0.001469 0.002622 -0.000007 0.237879 -0.039059 17 C 0.000139 -0.000002 -0.007314 0.000387 0.000001 0.000002 18 H -0.000097 0.000001 0.001498 0.001288 0.000003 0.000000 19 H -0.000239 -0.000002 0.002376 0.000353 -0.000014 0.000000 20 H 0.000004 0.000000 -0.000006 0.000014 0.000000 0.000000 21 C -0.000870 0.000290 -0.000103 0.000000 -0.081072 -0.001661 22 H 0.003645 0.000135 -0.000099 0.000000 -0.000762 -0.000850 23 H -0.000641 0.000026 0.000031 0.000000 -0.006853 0.007357 24 H -0.000084 -0.000029 0.000002 0.000000 0.003828 -0.000176 13 14 15 16 17 18 1 C 0.069707 -0.021667 -0.010506 0.000520 -0.001072 -0.000060 2 H -0.012702 -0.002008 0.001321 -0.000004 -0.000033 0.000005 3 H -0.010545 0.000646 0.000006 -0.000003 0.000660 0.000010 4 C -0.020765 -0.004607 0.000528 -0.007963 0.000017 0.000005 5 H 0.001100 0.000131 -0.000003 0.001154 0.000000 0.000000 6 H 0.000903 0.000013 -0.000004 0.001900 0.000000 0.000000 7 C -0.066022 0.003995 0.002542 -0.048779 0.000139 -0.000097 8 H 0.001865 0.000036 -0.000005 -0.001469 -0.000002 0.000001 9 C 0.359149 -0.064633 -0.046315 0.002622 -0.007314 0.001498 10 H -0.042858 0.001175 -0.004582 -0.000007 0.000387 0.001288 11 C -0.032565 -0.000320 -0.000020 0.237879 0.000001 0.000003 12 H -0.000892 0.005153 -0.000011 -0.039059 0.000002 0.000000 13 C 4.969751 0.414389 0.253016 0.000004 -0.074698 -0.002458 14 H 0.414389 0.433788 -0.029989 -0.000009 0.002972 -0.000118 15 O 0.253016 -0.029989 8.385404 0.000000 0.223104 -0.033162 16 O 0.000004 -0.000009 0.000000 8.385280 0.000000 0.000000 17 C -0.074698 0.002972 0.223104 0.000000 5.038231 0.353899 18 H -0.002458 -0.000118 -0.033162 0.000000 0.353899 0.556379 19 H -0.001533 -0.000147 -0.033796 0.000000 0.348358 -0.042558 20 H 0.002731 -0.000011 -0.025395 0.000000 0.379745 -0.031709 21 C -0.000005 -0.000008 0.000000 0.227257 0.000000 0.000000 22 H 0.000002 0.000000 0.000000 -0.034261 0.000000 0.000000 23 H -0.000005 0.000001 0.000000 -0.033133 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 -0.024535 0.000000 0.000000 19 20 21 22 23 24 1 C 0.001512 0.000002 -0.000027 0.000002 -0.000001 0.000000 2 H -0.000039 -0.000011 0.000000 0.000000 0.000000 0.000000 3 H 0.000432 -0.000007 0.000000 0.000000 0.000000 0.000000 4 C -0.000096 0.000000 0.001060 -0.000034 0.000019 -0.000014 5 H 0.000000 0.000000 -0.000014 0.000005 -0.000031 0.000000 6 H 0.000003 0.000000 -0.000094 0.000002 0.000016 -0.000001 7 C -0.000239 0.000004 -0.000870 0.003645 -0.000641 -0.000084 8 H -0.000002 0.000000 0.000290 0.000135 0.000026 -0.000029 9 C 0.002376 -0.000006 -0.000103 -0.000099 0.000031 0.000002 10 H 0.000353 0.000014 0.000000 0.000000 0.000000 0.000000 11 C -0.000014 0.000000 -0.081072 -0.000762 -0.006853 0.003828 12 H 0.000000 0.000000 -0.001661 -0.000850 0.007357 -0.000176 13 C -0.001533 0.002731 -0.000005 0.000002 -0.000005 0.000000 14 H -0.000147 -0.000011 -0.000008 0.000000 0.000001 0.000000 15 O -0.033796 -0.025395 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.227257 -0.034261 -0.033133 -0.024535 17 C 0.348358 0.379745 0.000000 0.000000 0.000000 0.000000 18 H -0.042558 -0.031709 0.000000 0.000000 0.000000 0.000000 19 H 0.557555 -0.027564 0.000000 0.000000 0.000000 0.000000 20 H -0.027564 0.473734 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 5.043636 0.348633 0.350751 0.376983 22 H 0.000000 0.000000 0.348633 0.560505 -0.041847 -0.030428 23 H 0.000000 0.000000 0.350751 -0.041847 0.569896 -0.029427 24 H 0.000000 0.000000 0.376983 -0.030428 -0.029427 0.483265 Mulliken atomic charges: 1 1 C -0.478998 2 H 0.223907 3 H 0.217931 4 C -0.447727 5 H 0.220916 6 H 0.243612 7 C -0.256517 8 H 0.242200 9 C -0.331055 10 H 0.229990 11 C 0.122623 12 H 0.217395 13 C 0.192429 14 H 0.261220 15 O -0.682134 16 O -0.667393 17 C -0.264395 18 H 0.197073 19 H 0.195396 20 H 0.228474 21 C -0.264755 22 H 0.195351 23 H 0.183841 24 H 0.220616 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037161 4 C 0.016801 7 C -0.014317 9 C -0.101065 11 C 0.340019 13 C 0.453649 15 O -0.682134 16 O -0.667393 17 C 0.356548 21 C 0.335052 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.090533 2 H 0.024490 3 H -0.000797 4 C 0.030236 5 H 0.021478 6 H 0.017764 7 C -0.143645 8 H 0.059144 9 C -0.249599 10 H 0.050807 11 C 0.542281 12 H -0.027034 13 C 0.720575 14 H 0.001041 15 O -0.974206 16 O -0.892758 17 C 0.555862 18 H -0.047004 19 H -0.041740 20 H -0.005374 21 C 0.590416 22 H -0.055926 23 H -0.061142 24 H -0.024338 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.066840 2 H 0.000000 3 H 0.000000 4 C 0.069478 5 H 0.000000 6 H 0.000000 7 C -0.084501 8 H 0.000000 9 C -0.198792 10 H 0.000000 11 C 0.515247 12 H 0.000000 13 C 0.721617 14 H 0.000000 15 O -0.974206 16 O -0.892758 17 C 0.461744 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 C 0.449010 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2034.3080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0673 Y= -1.1597 Z= -0.1419 Tot= 1.1703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0499 YY= -65.1467 ZZ= -61.4891 XY= -0.8120 XZ= -9.8720 YZ= -2.6046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8453 YY= -5.2515 ZZ= -1.5939 XY= -0.8120 XZ= -9.8720 YZ= -2.6046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4907 YYY= -5.4760 ZZZ= -1.5888 XYY= 0.8723 XXY= -18.4321 XXZ= 2.5039 XZZ= 4.6528 YZZ= -0.0143 YYZ= 0.0456 XYZ= 2.1583 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1690.2310 YYYY= -491.6353 ZZZZ= -173.8600 XXXY= -14.5482 XXXZ= -81.6759 YYYX= 6.2661 YYYZ= -14.9611 ZZZX= 3.0595 ZZZY= -4.2355 XXYY= -399.9740 XXZZ= -375.7257 YYZZ= -101.4664 XXYZ= -3.5417 YYXZ= 1.5172 ZZXY= -0.8762 N-N= 5.424264666203D+02 E-N=-2.156638472374D+03 KE= 4.569637497154D+02 Exact polarizability: 121.637 1.306 82.462 0.500 -7.335 63.934 Approx polarizability: 98.252 1.683 79.352 5.253 -8.877 62.253 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 --- -851.6946 -1.5154 -1.1304 -0.0005 0.0005 0.0006 Low frequencies --- 1.1121 50.6148 87.9341 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -851.6946 50.6147 87.9341 Red. masses -- 7.0425 2.8510 3.1575 Frc consts -- 3.0098 0.0043 0.0144 IR Inten -- 9.6303 7.1312 4.4631 Raman Activ -- 159.2025 0.4695 0.2249 Depolar (P) -- 0.5079 0.7445 0.6994 Depolar (U) -- 0.6736 0.8535 0.8231 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.32 0.10 -0.03 0.03 0.07 0.05 0.07 0.02 2 1 -0.02 -0.21 -0.08 -0.07 0.05 0.09 0.04 0.05 0.02 3 1 -0.01 -0.21 -0.04 -0.01 -0.03 0.08 0.07 0.11 0.04 4 6 -0.16 0.33 0.06 -0.03 0.06 0.03 0.06 0.04 -0.02 5 1 0.04 -0.20 -0.08 -0.06 0.10 0.04 0.05 0.00 -0.06 6 1 0.02 -0.20 -0.04 -0.01 0.03 0.02 0.09 0.08 -0.03 7 6 0.10 0.03 -0.02 0.04 0.05 -0.07 -0.02 0.06 0.12 8 1 -0.03 0.16 0.10 0.07 0.04 -0.09 -0.02 0.09 0.14 9 6 -0.10 0.02 -0.06 0.04 0.01 -0.05 -0.02 0.09 0.13 10 1 -0.03 0.13 0.08 0.07 -0.03 -0.06 -0.04 0.14 0.15 11 6 0.10 -0.35 -0.03 0.00 0.10 -0.06 -0.01 0.00 0.06 12 1 -0.11 0.28 0.13 -0.02 0.12 -0.05 -0.05 -0.06 0.05 13 6 -0.07 -0.34 -0.07 0.00 0.03 -0.01 0.02 0.06 0.08 14 1 0.02 0.26 0.17 -0.02 0.09 -0.01 0.06 0.02 0.09 15 8 0.00 0.01 0.01 -0.01 0.00 0.02 0.03 0.06 0.00 16 8 0.00 -0.01 -0.01 0.01 0.12 -0.09 0.02 -0.05 -0.02 17 6 -0.01 -0.01 0.00 0.02 -0.10 0.01 -0.05 -0.23 -0.17 18 1 0.00 -0.01 -0.02 0.07 -0.11 -0.06 0.11 -0.25 -0.33 19 1 0.01 -0.02 -0.01 0.01 -0.15 0.04 -0.26 -0.32 -0.07 20 1 0.00 0.01 0.00 0.01 -0.13 0.04 -0.05 -0.34 -0.26 21 6 0.02 0.00 0.00 -0.04 -0.25 0.13 -0.07 -0.04 -0.13 22 1 0.01 0.01 0.01 -0.18 -0.23 0.47 -0.09 -0.04 -0.17 23 1 0.01 0.00 0.00 0.02 -0.57 0.03 -0.15 0.00 -0.12 24 1 0.02 0.01 0.00 -0.02 -0.24 0.07 -0.02 -0.09 -0.20 4 5 6 A A A Frequencies -- 114.7767 139.6652 172.2281 Red. masses -- 3.2176 2.0721 1.3014 Frc consts -- 0.0250 0.0238 0.0227 IR Inten -- 2.3814 1.1036 0.7366 Raman Activ -- 0.7170 0.4314 0.0643 Depolar (P) -- 0.4844 0.6660 0.7174 Depolar (U) -- 0.6527 0.7995 0.8355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 -0.05 -0.07 0.20 0.05 0.01 -0.02 2 1 0.06 -0.04 -0.06 -0.32 -0.06 0.34 0.11 0.01 -0.05 3 1 -0.16 -0.01 -0.09 0.17 -0.17 0.38 0.01 0.04 -0.05 4 6 -0.07 0.01 0.18 -0.01 0.02 -0.14 0.04 -0.06 0.04 5 1 0.02 0.05 0.29 -0.23 0.00 -0.35 0.10 -0.07 0.08 6 1 -0.21 -0.03 0.24 0.26 0.12 -0.25 0.00 -0.11 0.05 7 6 0.03 0.03 0.09 0.01 -0.01 0.03 -0.01 -0.03 0.01 8 1 0.05 0.03 0.09 0.02 0.03 0.05 -0.02 -0.02 0.02 9 6 0.04 -0.02 0.07 0.01 -0.02 0.04 -0.02 -0.02 0.01 10 1 0.02 -0.02 0.06 0.00 -0.02 0.03 -0.02 0.00 0.02 11 6 -0.02 0.06 0.08 0.00 -0.04 -0.01 -0.02 -0.04 -0.01 12 1 -0.10 0.08 0.09 -0.01 -0.09 -0.02 -0.04 -0.06 -0.01 13 6 0.07 -0.07 0.01 0.02 0.00 0.04 -0.01 -0.01 0.01 14 1 0.12 -0.09 0.03 0.06 0.04 0.07 0.00 -0.02 0.01 15 8 0.09 -0.12 -0.10 0.04 -0.01 -0.04 -0.01 0.03 0.01 16 8 0.03 0.05 -0.06 0.00 0.02 -0.03 -0.03 0.05 -0.04 17 6 0.02 0.16 -0.06 -0.03 0.09 -0.07 -0.03 0.00 -0.02 18 1 -0.06 0.19 0.17 -0.07 0.10 0.01 -0.04 -0.01 -0.06 19 1 0.02 0.34 -0.16 -0.08 0.16 -0.10 -0.04 -0.04 0.00 20 1 0.05 0.15 -0.17 -0.01 0.08 -0.16 -0.02 0.03 -0.03 21 6 -0.11 -0.07 -0.15 0.02 0.01 0.01 0.02 0.05 0.02 22 1 -0.17 -0.06 -0.04 0.10 0.00 0.12 0.36 0.02 0.46 23 1 -0.25 -0.16 -0.17 -0.04 -0.10 -0.02 -0.28 -0.37 -0.10 24 1 -0.04 -0.08 -0.32 0.01 0.12 -0.05 0.02 0.51 -0.28 7 8 9 A A A Frequencies -- 207.1765 230.9437 234.3644 Red. masses -- 2.2049 2.0338 2.0501 Frc consts -- 0.0558 0.0639 0.0663 IR Inten -- 0.9013 2.7542 0.3557 Raman Activ -- 0.6519 0.5688 3.6271 Depolar (P) -- 0.3216 0.6999 0.6883 Depolar (U) -- 0.4867 0.8235 0.8154 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.07 0.05 0.02 0.05 0.04 0.11 0.05 0.04 2 1 0.17 0.11 0.06 -0.03 0.10 0.09 0.06 0.05 0.07 3 1 0.12 0.09 0.05 0.07 0.03 0.08 0.16 0.03 0.08 4 6 0.13 -0.07 0.04 0.03 0.04 -0.03 0.12 -0.01 -0.05 5 1 0.17 -0.07 0.07 -0.02 0.05 -0.07 0.09 -0.05 -0.11 6 1 0.13 -0.13 0.04 0.08 0.09 -0.04 0.19 0.04 -0.07 7 6 0.00 0.01 -0.03 -0.04 0.03 -0.02 -0.03 -0.01 0.03 8 1 0.03 0.05 -0.03 -0.09 -0.02 -0.02 -0.05 0.00 0.04 9 6 -0.01 0.01 0.03 -0.01 0.05 -0.09 -0.01 -0.04 -0.04 10 1 0.01 0.02 0.06 -0.03 0.01 -0.14 -0.04 -0.10 -0.10 11 6 -0.03 0.02 -0.06 0.01 0.03 0.05 -0.06 0.03 0.05 12 1 -0.03 -0.02 -0.07 0.08 0.04 0.04 -0.05 -0.03 0.03 13 6 -0.05 -0.03 0.02 -0.02 0.06 -0.08 0.01 -0.05 -0.04 14 1 -0.05 0.01 0.04 -0.05 0.11 -0.08 0.02 0.03 -0.01 15 8 -0.05 -0.12 -0.02 -0.04 -0.09 -0.05 0.01 -0.07 -0.04 16 8 -0.03 0.07 -0.06 0.02 -0.09 0.10 -0.06 0.07 0.03 17 6 -0.10 0.01 -0.02 0.08 -0.04 0.08 0.06 -0.01 0.02 18 1 0.08 0.06 0.31 0.35 0.01 0.39 -0.27 -0.05 -0.25 19 1 -0.32 0.35 -0.14 -0.02 0.29 -0.07 0.40 -0.34 0.11 20 1 -0.12 -0.28 -0.25 -0.01 -0.39 0.01 0.10 0.41 0.29 21 6 0.02 0.03 0.04 -0.04 -0.01 -0.03 -0.13 0.02 -0.01 22 1 -0.13 0.04 -0.12 0.14 -0.03 0.12 -0.23 0.03 -0.05 23 1 0.26 0.17 0.08 -0.33 -0.15 -0.07 -0.13 0.06 0.01 24 1 -0.02 -0.16 0.26 0.00 0.20 -0.29 -0.10 -0.08 -0.03 10 11 12 A A A Frequencies -- 275.4624 302.3188 377.7451 Red. masses -- 2.6826 3.1506 3.7016 Frc consts -- 0.1199 0.1697 0.3112 IR Inten -- 3.4792 11.2917 7.0430 Raman Activ -- 5.5004 2.4973 9.5353 Depolar (P) -- 0.1910 0.7240 0.6914 Depolar (U) -- 0.3207 0.8399 0.8175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.04 0.00 -0.07 -0.06 0.22 -0.03 2 1 -0.01 -0.06 -0.03 0.01 -0.11 -0.11 0.01 0.18 -0.09 3 1 0.00 -0.04 -0.02 0.05 0.01 -0.06 -0.07 0.42 -0.03 4 6 -0.01 -0.03 -0.02 0.04 0.08 -0.07 -0.04 0.09 -0.02 5 1 0.01 -0.10 -0.04 0.01 0.03 -0.13 0.01 0.03 -0.02 6 1 0.01 -0.06 -0.03 0.04 0.20 -0.07 -0.07 0.09 -0.01 7 6 -0.03 -0.09 0.03 0.08 -0.10 -0.08 0.02 -0.12 -0.09 8 1 -0.03 -0.04 0.06 0.11 -0.24 -0.16 0.19 -0.31 -0.27 9 6 -0.03 -0.06 0.00 0.07 -0.16 -0.07 0.02 -0.07 0.07 10 1 -0.06 -0.01 0.00 0.12 -0.28 -0.10 0.04 -0.29 -0.07 11 6 -0.09 -0.08 0.00 0.04 0.09 0.08 -0.09 0.01 -0.08 12 1 -0.14 -0.10 0.00 0.08 0.17 0.09 -0.09 0.07 -0.06 13 6 0.07 -0.01 -0.01 0.00 -0.07 0.05 0.07 0.14 0.20 14 1 0.12 -0.02 0.01 -0.03 -0.03 0.04 0.14 0.20 0.25 15 8 0.09 0.15 0.01 0.00 0.07 0.11 0.10 -0.12 -0.01 16 8 -0.11 0.09 -0.04 0.04 0.06 0.12 -0.10 -0.12 -0.02 17 6 0.18 -0.01 0.02 -0.16 0.03 -0.04 0.04 0.00 -0.03 18 1 0.59 0.02 0.23 -0.06 0.04 0.05 -0.09 0.01 -0.01 19 1 -0.05 0.26 -0.06 -0.42 0.14 -0.03 0.10 -0.01 -0.03 20 1 0.08 -0.46 -0.09 -0.12 -0.12 -0.29 0.08 0.11 -0.04 21 6 -0.10 0.03 0.03 -0.11 -0.01 -0.03 0.01 0.01 0.04 22 1 -0.21 0.04 -0.03 -0.19 0.00 0.00 0.16 -0.01 0.04 23 1 0.02 0.08 0.04 -0.28 -0.01 -0.02 0.03 0.00 0.04 24 1 -0.11 -0.08 0.12 -0.02 -0.07 -0.20 -0.06 0.14 0.10 13 14 15 A A A Frequencies -- 418.8859 488.4140 544.4047 Red. masses -- 3.4312 3.1793 3.5060 Frc consts -- 0.3547 0.4468 0.6122 IR Inten -- 5.6515 1.4268 2.7254 Raman Activ -- 3.2801 10.8659 3.0306 Depolar (P) -- 0.3429 0.5602 0.4030 Depolar (U) -- 0.5107 0.7181 0.5745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 -0.02 0.07 -0.09 -0.01 0.03 -0.05 -0.02 2 1 0.00 0.12 -0.04 0.03 -0.17 -0.03 0.01 0.04 0.03 3 1 -0.05 0.25 0.00 0.08 -0.10 -0.01 0.01 -0.19 -0.04 4 6 -0.04 -0.04 -0.03 0.08 0.22 0.04 0.01 0.07 0.03 5 1 0.01 -0.18 -0.07 0.01 0.22 -0.02 0.03 0.14 0.09 6 1 -0.05 0.02 -0.02 0.06 0.44 0.06 -0.01 -0.05 0.03 7 6 -0.02 -0.10 0.16 -0.09 -0.02 0.06 -0.01 0.17 0.13 8 1 -0.22 -0.18 0.21 -0.05 -0.23 -0.06 -0.05 0.42 0.27 9 6 0.01 -0.05 -0.14 -0.07 -0.10 0.00 0.10 -0.05 -0.17 10 1 -0.10 -0.26 -0.38 -0.09 -0.20 -0.08 -0.01 -0.14 -0.34 11 6 0.05 -0.14 0.17 -0.11 0.12 0.12 -0.05 -0.03 -0.07 12 1 -0.10 -0.27 0.17 -0.27 0.22 0.16 -0.08 -0.18 -0.09 13 6 0.00 0.17 0.00 -0.03 -0.06 -0.02 0.12 0.05 -0.08 14 1 -0.07 0.34 0.02 0.00 -0.15 -0.03 -0.03 0.20 -0.12 15 8 -0.05 -0.04 0.00 -0.03 0.03 -0.03 0.10 -0.05 0.16 16 8 0.10 0.13 -0.09 -0.01 -0.06 -0.13 -0.12 -0.10 -0.04 17 6 -0.05 -0.01 0.02 0.02 -0.01 0.01 -0.08 0.00 0.01 18 1 -0.07 0.00 0.06 0.08 0.00 0.02 -0.21 0.00 0.04 19 1 -0.05 0.02 0.00 0.04 0.02 -0.01 -0.29 0.01 0.06 20 1 -0.05 -0.01 0.01 -0.01 -0.07 0.05 0.02 0.06 -0.24 21 6 0.08 -0.02 -0.04 0.14 -0.01 0.00 -0.04 0.01 0.03 22 1 -0.06 0.00 -0.04 0.27 -0.03 0.01 0.08 0.00 0.00 23 1 0.19 -0.01 -0.04 0.32 -0.04 -0.02 0.00 0.03 0.03 24 1 0.09 -0.14 0.03 0.03 0.10 0.18 -0.10 0.11 0.10 16 17 18 A A A Frequencies -- 562.5991 633.2856 741.9190 Red. masses -- 4.2276 3.4111 5.0918 Frc consts -- 0.7884 0.8060 1.6513 IR Inten -- 2.1664 17.5918 27.3312 Raman Activ -- 2.0968 4.4880 3.8202 Depolar (P) -- 0.3631 0.6893 0.7198 Depolar (U) -- 0.5327 0.8161 0.8371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.20 0.05 0.06 -0.15 -0.05 -0.01 0.02 0.02 2 1 -0.03 0.18 0.01 0.09 -0.19 -0.08 0.02 -0.08 -0.04 3 1 -0.06 0.28 0.06 0.03 -0.04 -0.06 -0.03 0.16 0.01 4 6 -0.04 -0.19 -0.05 0.03 0.13 0.05 0.00 -0.01 0.01 5 1 -0.03 -0.19 -0.04 0.06 0.11 0.07 -0.02 -0.08 -0.06 6 1 -0.02 -0.12 -0.05 0.01 0.02 0.06 0.00 0.14 0.02 7 6 -0.03 0.20 0.07 -0.01 0.12 0.01 0.30 -0.07 0.16 8 1 0.04 0.39 0.13 0.01 0.35 0.12 0.37 -0.10 0.10 9 6 -0.01 -0.24 -0.02 -0.03 -0.15 0.01 0.30 0.05 -0.01 10 1 0.11 -0.48 -0.09 0.11 -0.44 -0.09 0.34 0.06 0.04 11 6 -0.03 0.16 -0.01 0.08 -0.12 -0.13 0.00 0.01 0.03 12 1 0.06 -0.05 -0.06 0.18 -0.18 -0.15 -0.21 -0.06 0.05 13 6 -0.06 -0.17 0.03 -0.08 0.11 0.19 -0.02 -0.02 -0.03 14 1 0.04 0.02 0.15 0.03 0.22 0.29 -0.13 0.00 -0.10 15 8 -0.01 0.11 -0.02 -0.09 0.01 -0.12 -0.20 0.09 -0.16 16 8 0.05 -0.07 0.01 0.01 0.04 0.05 -0.13 -0.11 -0.07 17 6 0.05 0.02 -0.02 0.03 0.00 -0.01 -0.06 0.00 0.02 18 1 0.17 0.01 -0.03 0.13 0.01 0.01 0.11 -0.01 0.00 19 1 0.07 0.02 -0.03 0.19 0.02 -0.06 0.13 -0.01 -0.03 20 1 0.00 -0.08 0.04 -0.05 -0.06 0.18 -0.18 -0.10 0.29 21 6 0.08 -0.03 -0.03 -0.04 0.01 0.00 -0.09 0.03 0.05 22 1 0.15 -0.04 -0.04 -0.12 0.02 0.00 0.05 0.01 0.03 23 1 0.07 -0.01 -0.02 -0.12 0.02 0.01 0.00 0.03 0.05 24 1 0.06 0.03 -0.01 0.01 -0.05 -0.08 -0.17 0.14 0.16 19 20 21 A A A Frequencies -- 762.2364 856.4905 939.5340 Red. masses -- 1.1537 1.4278 1.0713 Frc consts -- 0.3949 0.6171 0.5572 IR Inten -- 2.3405 36.2638 8.9574 Raman Activ -- 18.6251 53.1575 6.2391 Depolar (P) -- 0.4431 0.1975 0.4004 Depolar (U) -- 0.6141 0.3299 0.5719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.05 0.04 -0.04 -0.03 -0.01 -0.01 0.03 2 1 -0.14 0.49 0.24 -0.05 -0.15 -0.03 0.43 0.24 -0.08 3 1 0.10 -0.45 0.00 0.06 -0.30 -0.04 -0.37 -0.04 -0.27 4 6 0.01 0.03 -0.05 -0.03 -0.07 -0.04 0.00 0.00 0.04 5 1 0.05 0.45 0.24 0.06 -0.16 -0.02 -0.40 0.17 -0.22 6 1 -0.08 -0.40 -0.02 -0.03 -0.26 -0.05 0.44 0.00 -0.16 7 6 0.01 -0.03 0.04 0.02 0.09 0.01 -0.01 0.01 0.02 8 1 0.04 -0.08 0.00 0.10 -0.36 -0.26 0.05 -0.14 -0.08 9 6 0.00 -0.03 0.03 -0.01 0.10 0.02 -0.01 0.01 0.03 10 1 0.00 -0.06 0.00 0.03 -0.38 -0.30 -0.02 -0.16 -0.11 11 6 -0.01 0.00 0.00 0.01 0.00 0.05 0.00 -0.02 -0.02 12 1 0.01 -0.08 -0.02 -0.14 0.35 0.14 0.02 -0.04 -0.03 13 6 0.01 -0.01 0.00 -0.03 -0.01 0.04 0.01 -0.01 -0.02 14 1 0.00 -0.07 -0.02 0.01 0.32 0.17 0.01 -0.05 -0.03 15 8 -0.02 0.01 -0.02 0.02 0.00 0.01 0.00 0.01 0.00 16 8 0.01 0.01 0.01 -0.02 -0.01 -0.02 0.01 0.01 0.00 17 6 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.01 0.00 0.01 18 1 0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 0.01 19 1 0.01 0.00 0.00 0.02 0.02 -0.02 -0.01 0.00 0.01 20 1 -0.02 -0.01 0.03 0.02 0.00 -0.02 -0.01 -0.01 0.00 21 6 0.01 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 24 1 0.01 -0.01 -0.01 -0.04 0.02 0.04 0.01 -0.01 -0.02 22 23 24 A A A Frequencies -- 976.6306 1005.9511 1028.4764 Red. masses -- 1.5013 2.9026 1.8793 Frc consts -- 0.8437 1.7306 1.1712 IR Inten -- 71.5666 11.5179 34.9601 Raman Activ -- 35.2565 19.3859 2.9834 Depolar (P) -- 0.1462 0.7354 0.4152 Depolar (U) -- 0.2551 0.8475 0.5868 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.02 -0.03 -0.02 0.00 0.02 0.00 0.01 2 1 0.16 0.13 -0.01 0.01 0.12 0.05 0.02 -0.33 -0.14 3 1 -0.11 -0.26 -0.15 0.02 0.24 0.07 -0.10 -0.18 -0.11 4 6 -0.02 -0.03 -0.02 0.03 0.02 0.01 0.00 0.00 -0.01 5 1 -0.15 -0.01 -0.11 -0.02 0.27 0.11 -0.06 0.18 0.05 6 1 0.18 -0.18 -0.11 -0.09 0.17 0.07 -0.01 -0.06 -0.01 7 6 0.03 -0.01 -0.05 0.01 -0.02 0.01 0.05 -0.12 -0.01 8 1 -0.13 0.31 0.19 -0.14 -0.14 0.02 -0.03 0.35 0.26 9 6 0.01 -0.05 -0.08 0.04 0.07 -0.02 0.02 0.09 0.02 10 1 0.08 0.44 0.34 0.17 -0.17 -0.07 -0.05 -0.12 -0.19 11 6 0.00 0.03 0.09 0.06 -0.01 0.02 -0.13 0.08 -0.03 12 1 -0.14 0.33 0.18 0.13 -0.44 -0.08 -0.02 -0.31 -0.12 13 6 -0.05 0.05 0.09 -0.21 -0.06 0.01 -0.03 -0.04 0.00 14 1 -0.07 0.18 0.12 -0.39 -0.05 -0.08 0.00 0.51 0.19 15 8 0.00 -0.03 0.02 -0.02 -0.05 0.15 0.00 0.00 0.01 16 8 -0.02 -0.02 -0.02 0.01 -0.03 -0.05 -0.02 0.03 0.08 17 6 0.04 0.02 -0.04 0.17 0.07 -0.18 0.01 0.00 -0.01 18 1 0.04 0.02 -0.03 0.14 0.06 -0.14 0.01 0.01 0.01 19 1 0.05 0.01 -0.04 0.13 0.03 -0.14 0.03 0.01 -0.02 20 1 0.03 0.03 -0.01 0.17 0.05 -0.17 0.01 0.00 0.00 21 6 0.00 0.00 -0.01 -0.06 0.03 0.04 0.10 -0.05 -0.06 22 1 0.03 0.00 0.01 -0.02 0.02 0.02 0.08 -0.05 -0.06 23 1 0.05 -0.01 -0.01 -0.02 0.02 0.03 0.04 -0.02 -0.04 24 1 -0.05 0.05 0.07 -0.07 0.04 0.06 0.11 -0.05 -0.09 25 26 27 A A A Frequencies -- 1053.1556 1107.7009 1132.5793 Red. masses -- 2.4908 1.1923 1.1351 Frc consts -- 1.6277 0.8619 0.8579 IR Inten -- 70.0168 14.6881 4.4518 Raman Activ -- 17.0055 1.2307 0.6753 Depolar (P) -- 0.5735 0.7257 0.2940 Depolar (U) -- 0.7290 0.8411 0.4544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 -0.01 -0.04 -0.01 -0.06 0.03 2 1 0.01 0.10 0.05 -0.03 0.38 0.17 0.13 -0.07 -0.04 3 1 0.07 0.15 0.07 0.10 -0.09 0.04 0.01 0.62 0.11 4 6 -0.01 0.03 0.01 -0.01 0.01 0.03 0.00 0.03 -0.05 5 1 0.10 -0.23 -0.06 0.05 -0.36 -0.14 0.01 0.30 0.13 6 1 0.06 -0.15 -0.03 0.03 0.19 0.02 0.02 -0.51 -0.09 7 6 0.02 0.06 0.10 0.02 -0.05 -0.05 0.01 -0.02 -0.01 8 1 0.29 -0.31 -0.21 -0.04 0.43 0.22 -0.07 0.17 0.12 9 6 0.05 -0.05 -0.04 0.00 0.05 0.05 0.00 0.02 0.01 10 1 0.02 0.21 0.12 0.03 -0.39 -0.24 -0.01 -0.12 -0.10 11 6 -0.12 -0.06 -0.10 0.01 -0.02 0.01 0.01 -0.01 0.02 12 1 -0.32 0.28 0.01 -0.07 0.25 0.08 -0.09 0.29 0.10 13 6 -0.04 0.04 0.00 0.01 0.01 -0.01 0.00 -0.01 -0.01 14 1 -0.25 -0.23 -0.21 -0.05 -0.25 -0.12 0.01 -0.11 -0.04 15 8 -0.04 -0.02 0.05 -0.01 0.00 0.01 0.01 0.01 -0.01 16 8 -0.05 0.07 0.13 -0.02 0.01 0.01 -0.01 0.00 0.00 17 6 0.06 0.03 -0.07 0.01 0.01 -0.02 -0.01 0.00 0.01 18 1 0.06 0.03 -0.06 0.01 0.01 -0.01 -0.01 -0.01 0.00 19 1 0.05 0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.01 20 1 0.04 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 21 6 0.14 -0.07 -0.08 0.01 -0.01 -0.01 0.00 0.00 -0.01 22 1 0.03 -0.05 -0.07 0.01 -0.01 0.00 0.00 0.00 0.01 23 1 -0.02 -0.02 -0.05 0.02 -0.01 -0.01 0.02 -0.01 -0.01 24 1 0.20 -0.13 -0.18 0.00 0.01 0.01 -0.01 0.01 0.02 28 29 30 A A A Frequencies -- 1165.5118 1167.9865 1198.3109 Red. masses -- 1.9461 1.4518 1.3016 Frc consts -- 1.5576 1.1669 1.1012 IR Inten -- 17.8448 79.1026 14.3641 Raman Activ -- 5.3680 4.4716 2.6577 Depolar (P) -- 0.6415 0.5979 0.2312 Depolar (U) -- 0.7816 0.7484 0.3756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.04 0.00 -0.08 -0.04 0.02 0.03 0.01 2 1 0.09 0.48 0.18 0.08 0.43 0.16 0.00 -0.01 -0.01 3 1 0.11 0.26 0.09 0.13 0.27 0.09 0.04 0.01 0.02 4 6 -0.01 0.02 0.01 -0.02 0.01 0.01 0.02 -0.10 -0.03 5 1 0.01 -0.06 -0.02 0.01 -0.10 -0.04 -0.24 0.55 0.14 6 1 -0.04 0.11 0.03 -0.06 0.14 0.03 -0.23 0.57 0.11 7 6 -0.05 0.06 -0.07 0.04 -0.03 0.05 -0.01 0.01 0.01 8 1 -0.27 -0.21 -0.10 0.26 0.03 -0.01 0.00 0.05 0.03 9 6 0.07 0.04 -0.03 -0.05 -0.03 0.03 0.00 0.00 0.00 10 1 0.32 0.04 0.17 -0.22 0.18 0.03 -0.01 -0.01 -0.02 11 6 0.02 -0.03 0.07 -0.03 0.02 -0.06 0.04 -0.08 -0.03 12 1 0.07 -0.33 0.01 -0.05 0.15 -0.03 -0.09 0.42 0.09 13 6 -0.03 -0.09 0.03 -0.02 -0.04 -0.06 0.00 -0.01 0.00 14 1 0.15 0.23 0.23 0.01 0.62 0.16 0.01 0.07 0.03 15 8 0.06 0.03 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 16 8 -0.11 0.04 0.03 0.07 -0.02 -0.02 -0.04 0.02 0.02 17 6 -0.05 -0.02 0.05 0.00 -0.01 0.01 0.00 0.00 0.00 18 1 -0.01 -0.02 0.01 -0.04 -0.01 0.02 -0.01 0.00 0.00 19 1 -0.02 -0.01 0.04 -0.01 0.02 0.00 0.00 0.00 0.00 20 1 -0.02 0.00 0.01 0.03 0.02 -0.05 0.00 0.00 0.00 21 6 0.06 -0.05 -0.07 -0.03 0.03 0.05 0.02 -0.01 -0.02 22 1 0.10 -0.05 -0.03 -0.06 0.03 0.01 -0.03 0.00 0.01 23 1 0.11 -0.02 -0.06 -0.08 0.02 0.04 0.01 -0.02 -0.02 24 1 -0.04 0.05 0.07 0.05 -0.04 -0.07 0.02 -0.02 -0.01 31 32 33 A A A Frequencies -- 1240.0521 1264.1836 1270.0906 Red. masses -- 2.0787 1.2641 1.2653 Frc consts -- 1.8833 1.1903 1.2026 IR Inten -- 234.8597 1.8327 1.4004 Raman Activ -- 3.8575 6.5197 6.5634 Depolar (P) -- 0.1132 0.7456 0.7361 Depolar (U) -- 0.2034 0.8543 0.8480 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.03 -0.02 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 3 1 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 -0.04 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 6 1 -0.02 -0.07 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 7 6 0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.01 8 1 0.36 0.04 -0.11 0.03 0.01 -0.01 0.07 0.02 -0.01 9 6 -0.09 -0.06 0.06 -0.01 -0.01 0.01 -0.01 0.00 0.00 10 1 -0.31 0.07 -0.03 -0.03 0.00 -0.01 -0.04 -0.01 -0.01 11 6 0.13 0.03 0.05 0.02 0.00 0.01 0.01 0.00 0.00 12 1 0.42 -0.08 -0.02 0.01 0.02 0.01 0.04 0.00 0.00 13 6 0.07 0.03 -0.07 0.00 0.00 -0.01 -0.01 0.00 -0.01 14 1 0.01 0.19 -0.05 0.00 0.00 -0.01 -0.01 0.04 0.00 15 8 -0.08 -0.01 0.05 -0.01 0.00 0.00 0.00 -0.06 -0.02 16 8 -0.11 0.03 0.03 0.00 0.05 -0.03 0.00 0.01 0.00 17 6 0.04 0.00 -0.05 0.00 -0.01 0.00 0.01 0.12 0.05 18 1 -0.08 0.01 0.07 -0.03 0.00 0.03 0.40 0.03 -0.57 19 1 0.03 0.05 -0.07 0.01 0.02 -0.02 -0.35 -0.34 0.39 20 1 0.03 0.03 0.00 0.01 0.02 -0.01 -0.08 -0.25 -0.06 21 6 0.00 -0.05 -0.11 -0.01 -0.12 0.06 -0.01 -0.01 -0.01 22 1 0.15 -0.05 0.08 0.48 -0.18 -0.49 0.05 -0.02 -0.02 23 1 0.33 -0.11 -0.14 -0.34 0.45 0.26 0.02 0.01 0.00 24 1 -0.29 0.20 0.35 -0.07 0.27 -0.07 -0.04 0.04 0.04 34 35 36 A A A Frequencies -- 1287.2012 1316.7432 1333.2945 Red. masses -- 1.6527 1.8572 1.9171 Frc consts -- 1.6133 1.8972 2.0079 IR Inten -- 32.7803 197.5198 6.1761 Raman Activ -- 5.6191 1.9869 11.7633 Depolar (P) -- 0.4816 0.6537 0.2947 Depolar (U) -- 0.6501 0.7906 0.4552 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.02 0.00 -0.01 0.11 -0.01 0.02 2 1 0.00 -0.03 -0.01 0.02 0.03 0.01 0.25 0.07 0.01 3 1 0.01 -0.05 0.00 0.07 0.00 0.03 0.21 0.02 0.09 4 6 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.11 -0.01 -0.02 5 1 -0.02 0.01 0.00 -0.07 0.02 -0.02 -0.22 0.04 -0.06 6 1 -0.01 0.02 0.00 -0.03 0.05 0.01 -0.25 0.01 0.02 7 6 0.06 -0.01 0.03 0.00 -0.02 0.04 0.08 0.00 0.01 8 1 0.19 0.04 0.01 0.02 -0.02 0.03 0.30 0.06 -0.05 9 6 -0.03 0.00 -0.02 0.01 0.03 -0.04 -0.08 0.01 -0.05 10 1 0.01 -0.03 0.01 -0.03 0.03 -0.08 -0.28 0.07 -0.17 11 6 0.01 0.01 0.00 -0.08 -0.02 -0.07 0.04 0.05 0.04 12 1 -0.01 -0.04 -0.01 -0.03 0.07 -0.05 0.05 -0.30 -0.03 13 6 -0.13 0.04 0.00 -0.06 0.00 0.03 -0.07 0.03 0.04 14 1 -0.04 -0.19 -0.01 -0.08 -0.15 -0.02 -0.06 -0.34 -0.07 15 8 0.04 0.03 -0.07 0.09 0.01 -0.01 0.10 0.00 0.00 16 8 -0.01 0.00 0.01 0.12 0.02 0.06 -0.06 -0.01 -0.02 17 6 0.07 -0.06 0.11 -0.06 -0.01 0.00 -0.07 0.00 0.00 18 1 -0.35 -0.06 0.04 0.12 0.00 0.04 0.14 0.01 0.03 19 1 -0.35 0.05 0.16 0.19 0.02 -0.08 0.20 0.00 -0.08 20 1 0.41 0.23 -0.59 -0.15 -0.05 0.21 -0.17 -0.07 0.23 21 6 -0.01 -0.01 -0.02 -0.11 -0.03 -0.06 0.05 0.01 0.02 22 1 0.04 -0.01 0.02 0.34 -0.07 0.05 -0.13 0.03 -0.02 23 1 0.07 -0.02 -0.03 0.41 -0.04 -0.09 -0.15 0.01 0.03 24 1 -0.06 0.04 0.07 -0.42 0.31 0.41 0.17 -0.12 -0.16 37 38 39 A A A Frequencies -- 1356.7894 1371.8870 1388.9846 Red. masses -- 2.4736 1.5258 1.4931 Frc consts -- 2.6829 1.6919 1.6972 IR Inten -- 21.7049 34.7022 27.9712 Raman Activ -- 33.8224 3.6623 7.7162 Depolar (P) -- 0.1450 0.3301 0.6258 Depolar (U) -- 0.2533 0.4963 0.7698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.02 -0.07 0.06 0.02 -0.10 0.00 0.02 -0.06 2 1 -0.49 -0.09 0.02 -0.29 -0.10 0.02 -0.26 -0.14 -0.01 3 1 -0.13 0.03 -0.03 0.46 0.14 0.22 0.20 0.08 0.10 4 6 0.15 0.00 0.07 -0.07 -0.03 0.10 0.00 -0.02 0.06 5 1 0.15 -0.01 0.04 -0.46 0.10 -0.16 -0.25 0.18 -0.04 6 1 0.51 -0.04 -0.06 0.30 -0.12 -0.06 0.24 -0.05 -0.04 7 6 0.04 -0.04 0.07 0.00 -0.01 0.03 -0.02 0.04 -0.07 8 1 0.02 -0.03 0.09 -0.29 -0.15 0.09 0.49 0.25 -0.19 9 6 -0.04 0.00 -0.02 0.01 0.01 -0.02 -0.01 -0.02 0.04 10 1 -0.20 0.08 -0.09 -0.16 0.08 -0.12 0.31 -0.15 0.22 11 6 0.10 0.02 -0.03 0.01 0.04 -0.04 -0.05 -0.07 0.09 12 1 0.19 0.26 0.00 0.11 0.03 -0.06 -0.20 -0.21 0.10 13 6 -0.13 -0.02 0.00 0.05 -0.03 0.05 -0.01 0.04 -0.08 14 1 -0.11 0.07 0.03 0.12 -0.07 0.08 -0.11 0.13 -0.11 15 8 0.13 0.01 -0.01 -0.06 0.00 0.00 0.03 0.00 0.01 16 8 -0.08 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 17 6 -0.07 -0.01 0.02 0.04 0.00 0.00 -0.02 0.00 0.00 18 1 0.14 0.00 0.02 -0.06 0.00 -0.03 0.04 0.00 0.00 19 1 0.19 0.01 -0.07 -0.09 0.00 0.03 0.06 0.01 -0.03 20 1 -0.13 -0.05 0.17 0.06 0.01 -0.07 -0.03 0.00 0.03 21 6 0.04 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 22 1 -0.07 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 23 1 -0.09 0.01 0.01 0.00 0.01 0.00 0.01 0.00 0.00 24 1 0.06 -0.03 -0.05 -0.01 0.01 0.00 0.00 -0.02 0.00 40 41 42 A A A Frequencies -- 1435.9329 1480.5128 1499.6402 Red. masses -- 1.6304 1.2722 1.4392 Frc consts -- 1.9807 1.6430 1.9070 IR Inten -- 28.0730 19.5657 1.4451 Raman Activ -- 18.9061 4.3390 3.4299 Depolar (P) -- 0.1479 0.7463 0.6107 Depolar (U) -- 0.2576 0.8547 0.7583 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 2 1 0.12 -0.10 -0.05 0.03 0.01 0.00 -0.01 0.00 0.00 3 1 0.12 -0.08 0.04 0.02 -0.01 0.01 -0.01 0.02 0.00 4 6 -0.07 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 5 1 -0.11 -0.08 -0.08 0.00 -0.02 -0.01 0.02 0.00 0.01 6 1 -0.11 -0.08 0.00 -0.02 -0.02 0.00 0.01 0.02 0.00 7 6 -0.02 -0.04 0.05 -0.07 -0.04 0.05 0.09 -0.01 0.03 8 1 -0.38 -0.18 0.16 0.32 0.11 -0.05 -0.11 -0.09 0.09 9 6 0.00 -0.06 0.09 0.04 0.04 -0.05 -0.10 0.00 -0.03 10 1 0.41 -0.23 0.33 0.22 -0.02 0.05 0.30 -0.14 0.21 11 6 0.04 0.04 -0.05 -0.07 -0.03 0.02 0.03 0.03 -0.04 12 1 0.25 0.20 -0.06 0.74 0.26 -0.04 -0.32 -0.07 -0.01 13 6 -0.04 0.07 -0.10 -0.03 0.00 -0.01 -0.04 0.05 -0.08 14 1 -0.33 0.23 -0.24 0.34 -0.12 0.17 0.74 -0.16 0.29 15 8 0.05 0.00 0.00 -0.01 0.00 0.02 -0.02 -0.02 0.05 16 8 -0.03 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.02 17 6 -0.03 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.02 18 1 0.05 0.00 0.01 0.03 0.00 -0.01 0.08 0.01 0.00 19 1 0.06 0.01 -0.02 0.03 0.00 -0.02 0.08 -0.01 -0.03 20 1 -0.02 0.02 0.00 0.01 0.02 -0.02 -0.02 0.01 0.01 21 6 0.01 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.01 22 1 -0.01 0.00 -0.02 0.03 0.00 -0.06 -0.01 0.00 0.02 23 1 -0.01 0.00 0.00 0.03 -0.04 -0.01 -0.01 0.02 0.00 24 1 0.01 0.00 -0.01 0.07 -0.06 -0.09 -0.03 0.03 0.03 43 44 45 A A A Frequencies -- 1621.3426 1627.0408 1629.1272 Red. masses -- 1.2013 1.1731 1.1067 Frc consts -- 1.8606 1.8297 1.7306 IR Inten -- 14.8492 13.9961 4.0359 Raman Activ -- 7.4008 6.7031 4.7624 Depolar (P) -- 0.7497 0.7223 0.7486 Depolar (U) -- 0.8570 0.8388 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.01 -0.01 2 1 0.04 -0.01 -0.02 0.08 -0.01 -0.05 0.42 -0.03 -0.25 3 1 0.03 -0.03 0.02 0.06 -0.05 0.05 0.36 -0.16 0.30 4 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.06 -0.01 -0.01 5 1 -0.02 -0.02 -0.03 0.04 0.00 0.04 0.33 0.05 0.35 6 1 -0.03 -0.03 0.01 0.05 0.02 -0.03 0.42 0.19 -0.19 7 6 -0.06 -0.02 0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 8 1 0.12 0.05 -0.03 -0.05 0.00 -0.01 0.00 0.00 0.00 9 6 0.03 0.01 -0.01 0.04 -0.02 0.03 0.00 0.00 0.00 10 1 0.03 0.01 -0.01 -0.15 0.06 -0.08 0.01 -0.01 0.00 11 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 12 1 -0.03 0.01 -0.02 -0.03 -0.01 0.01 0.00 -0.01 0.00 13 6 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 14 1 0.03 0.00 0.03 0.06 0.00 0.01 0.00 0.01 0.00 15 8 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 16 8 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.01 -0.08 -0.01 0.06 0.01 0.00 -0.01 18 1 0.06 -0.01 -0.04 0.39 -0.05 -0.29 -0.05 0.01 0.04 19 1 0.07 0.02 -0.03 0.53 0.13 -0.19 -0.09 -0.01 0.03 20 1 0.03 0.02 -0.07 0.19 0.14 -0.52 -0.03 -0.01 0.09 21 6 0.09 -0.03 -0.04 -0.01 0.01 0.01 0.00 0.00 0.00 22 1 -0.48 0.05 0.20 0.07 -0.01 -0.02 0.00 0.00 0.01 23 1 -0.51 0.20 0.08 0.07 -0.03 -0.01 -0.01 0.00 0.00 24 1 -0.25 0.31 0.44 0.03 -0.05 -0.06 0.00 0.00 0.01 46 47 48 A A A Frequencies -- 1672.4541 1675.8574 1681.4482 Red. masses -- 1.0529 1.0688 1.4513 Frc consts -- 1.7352 1.7685 2.4176 IR Inten -- 7.5089 6.4103 6.6433 Raman Activ -- 29.9151 26.3654 19.4270 Depolar (P) -- 0.7496 0.7470 0.1497 Depolar (U) -- 0.8569 0.8552 0.2604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.08 -0.02 0.00 2 1 0.00 0.00 0.00 -0.05 0.01 0.04 -0.33 0.05 0.24 3 1 0.00 0.00 0.00 -0.04 0.03 -0.04 -0.26 0.19 -0.24 4 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.08 -0.03 -0.02 5 1 0.00 0.00 -0.01 0.06 0.01 0.07 0.25 0.07 0.32 6 1 0.00 0.00 0.00 0.07 0.05 -0.04 0.31 0.21 -0.17 7 6 0.00 0.00 0.00 0.02 0.00 0.00 0.07 0.02 0.00 8 1 -0.01 0.00 0.00 -0.02 -0.01 0.01 -0.08 -0.06 0.03 9 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.09 0.02 -0.04 10 1 -0.01 0.00 0.00 0.04 0.00 0.04 0.14 -0.08 0.08 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.01 12 1 0.00 0.01 0.00 0.04 0.00 -0.01 0.19 -0.02 -0.03 13 6 0.00 0.00 0.00 0.01 0.00 0.01 0.06 -0.01 0.04 14 1 0.01 0.00 0.00 -0.04 -0.01 -0.02 -0.18 -0.01 -0.10 15 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.06 0.01 -0.02 -0.02 0.00 18 1 0.00 0.00 0.00 -0.39 0.05 0.19 0.22 -0.01 0.00 19 1 -0.01 0.00 0.00 0.43 -0.36 0.10 -0.04 0.04 -0.01 20 1 0.00 0.00 0.01 -0.08 -0.57 -0.35 0.07 0.23 -0.02 21 6 0.00 0.06 -0.03 0.00 0.00 0.00 0.02 0.00 0.01 22 1 0.45 -0.02 0.01 -0.02 0.00 -0.01 -0.11 0.01 -0.10 23 1 -0.47 -0.20 -0.06 -0.02 -0.01 0.00 -0.10 -0.09 -0.02 24 1 -0.03 -0.57 0.45 -0.01 0.01 0.02 -0.04 0.08 0.08 49 50 51 A A A Frequencies -- 1689.4079 1692.8196 1717.0216 Red. masses -- 1.0659 1.0653 2.4344 Frc consts -- 1.7924 1.7986 4.2286 IR Inten -- 22.8601 18.6829 120.0625 Raman Activ -- 23.6629 24.7753 12.7646 Depolar (P) -- 0.7494 0.7059 0.7402 Depolar (U) -- 0.8568 0.8276 0.8507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.01 2 1 0.05 -0.01 -0.04 0.06 0.00 -0.04 -0.17 -0.03 0.11 3 1 0.04 -0.03 0.04 0.06 -0.02 0.05 -0.12 0.04 -0.14 4 6 0.02 0.00 0.00 0.02 0.00 0.00 -0.06 -0.01 -0.01 5 1 -0.04 0.00 -0.05 -0.04 -0.01 -0.06 0.08 0.02 0.13 6 1 -0.05 -0.03 0.03 -0.05 -0.03 0.03 0.12 0.07 -0.08 7 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.05 0.07 -0.08 8 1 -0.03 0.00 0.00 0.03 0.01 0.00 -0.31 -0.06 -0.01 9 6 0.01 -0.01 0.01 0.00 0.00 -0.01 0.16 -0.10 0.14 10 1 -0.04 0.01 -0.02 0.00 0.00 -0.01 -0.52 0.16 -0.24 11 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.09 -0.06 0.05 12 1 -0.03 -0.01 0.01 -0.03 0.00 0.00 0.15 0.03 0.04 13 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.14 0.08 -0.11 14 1 0.03 0.00 0.01 -0.03 0.01 0.00 0.36 -0.06 0.12 15 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 16 8 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 17 6 0.01 0.00 0.01 -0.03 0.01 -0.05 0.01 0.01 -0.03 18 1 -0.07 -0.01 -0.07 0.39 0.09 0.58 -0.01 0.04 0.19 19 1 0.00 0.06 -0.03 -0.01 -0.51 0.25 -0.12 -0.14 0.09 20 1 -0.02 -0.06 0.03 0.12 0.31 -0.14 -0.03 0.01 0.12 21 6 0.03 0.02 0.05 0.00 0.00 0.01 0.01 -0.01 -0.01 22 1 -0.20 0.01 -0.67 -0.01 0.00 -0.09 -0.08 0.01 0.07 23 1 -0.08 -0.60 -0.18 0.00 -0.08 -0.02 -0.06 0.07 0.02 24 1 -0.09 0.23 0.12 0.00 0.02 0.00 -0.02 0.04 0.04 52 53 54 A A A Frequencies -- 1731.2767 3187.1134 3199.6253 Red. masses -- 2.6635 1.0360 1.0335 Frc consts -- 4.7037 6.2001 6.2337 IR Inten -- 17.1433 49.3308 29.0225 Raman Activ -- 34.3882 86.9573 90.5744 Depolar (P) -- 0.4710 0.0217 0.0279 Depolar (U) -- 0.6404 0.0424 0.0543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.22 0.03 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.18 -0.07 0.22 0.00 0.00 0.00 -0.01 0.00 0.01 4 6 0.12 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.18 0.05 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.24 -0.07 0.17 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.22 0.10 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.36 -0.16 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.05 0.04 0.00 0.00 0.00 -0.02 -0.01 0.02 11 6 -0.18 -0.07 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.46 0.06 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 13 6 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.14 0.01 -0.09 0.00 0.00 0.00 0.00 0.00 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 0.04 18 1 0.02 -0.01 -0.04 0.00 -0.01 0.00 -0.01 0.63 -0.07 19 1 0.04 0.03 -0.02 0.00 0.01 0.01 -0.16 -0.33 -0.59 20 1 0.01 0.01 -0.03 -0.01 0.00 0.00 0.29 -0.10 0.11 21 6 0.03 -0.01 -0.02 0.01 -0.01 -0.05 0.00 0.00 0.00 22 1 -0.13 0.01 0.15 0.06 0.53 -0.03 0.00 0.01 0.00 23 1 -0.13 0.14 0.04 0.05 -0.26 0.74 0.00 0.00 0.01 24 1 -0.03 0.05 0.09 -0.27 -0.08 -0.13 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3240.8501 3252.8595 3303.6348 Red. masses -- 1.1011 1.1042 1.0999 Frc consts -- 6.8137 6.8836 7.0724 IR Inten -- 47.4314 42.8687 36.1836 Raman Activ -- 52.4119 39.2107 124.5769 Depolar (P) -- 0.6447 0.6973 0.5047 Depolar (U) -- 0.7840 0.8216 0.6709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 11 6 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 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 0.01 0.08 0.04 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.02 -0.72 0.11 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.17 -0.30 -0.58 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 0.00 0.00 21 6 0.00 0.08 -0.05 0.00 0.00 0.00 0.07 0.04 0.04 22 1 -0.10 -0.80 0.02 0.00 0.00 0.00 -0.02 -0.26 0.02 23 1 0.04 -0.17 0.55 0.00 0.00 0.00 0.00 0.07 -0.15 24 1 0.11 0.06 0.04 0.00 0.00 0.00 -0.83 -0.25 -0.38 58 59 60 A A A Frequencies -- 3309.6689 3319.6052 3330.8545 Red. masses -- 1.0998 1.0563 1.0802 Frc consts -- 7.0977 6.8580 7.0608 IR Inten -- 33.2417 11.7889 8.7653 Raman Activ -- 126.2237 32.7325 11.1778 Depolar (P) -- 0.4905 0.7477 0.3681 Depolar (U) -- 0.6581 0.8556 0.5381 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.01 0.01 0.04 -0.01 0.01 2 1 0.00 0.00 0.01 -0.20 0.20 -0.43 -0.17 0.17 -0.36 3 1 0.01 0.00 -0.01 -0.23 -0.03 0.30 -0.22 -0.03 0.29 4 6 0.00 0.00 0.00 0.04 0.02 -0.01 -0.01 -0.01 0.00 5 1 0.00 0.00 -0.01 -0.35 -0.25 0.42 0.09 0.06 -0.10 6 1 0.00 0.00 0.01 -0.13 0.02 -0.34 0.01 0.00 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 8 1 0.00 0.00 0.01 0.01 -0.01 0.02 -0.03 0.03 -0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.02 -0.02 0.01 0.01 -0.01 -0.01 -0.01 0.02 11 6 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 0.02 -0.07 12 1 0.00 0.00 0.00 -0.05 0.06 -0.29 0.12 -0.16 0.77 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 -0.02 -0.01 0.03 0.00 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.07 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.21 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.04 0.12 0.19 0.00 0.01 0.01 0.00 0.01 0.01 20 1 0.85 -0.28 0.30 0.01 0.00 0.00 0.01 0.00 0.00 21 6 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 -0.01 0.00 0.00 0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 24 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3337.9966 3354.5828 3376.9989 Red. masses -- 1.0707 1.0866 1.0920 Frc consts -- 7.0291 7.2043 7.3371 IR Inten -- 7.2282 12.0247 9.0514 Raman Activ -- 145.2379 44.2191 99.8703 Depolar (P) -- 0.0874 0.6947 0.1759 Depolar (U) -- 0.1608 0.8199 0.2992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.15 -0.16 0.33 0.01 -0.01 0.01 0.00 0.00 0.00 3 1 0.21 0.03 -0.27 0.01 0.00 -0.01 -0.01 0.00 0.01 4 6 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.33 -0.24 0.39 -0.01 -0.01 0.01 0.00 0.00 0.00 6 1 -0.15 0.02 -0.37 -0.01 0.00 -0.02 0.00 0.00 -0.01 7 6 0.00 0.00 0.01 -0.03 0.03 -0.06 -0.02 0.02 -0.04 8 1 -0.03 0.03 -0.06 0.32 -0.36 0.71 0.18 -0.20 0.40 9 6 0.00 0.00 0.00 -0.02 -0.02 0.03 0.04 0.04 -0.05 10 1 -0.02 -0.02 0.02 0.28 0.24 -0.32 -0.50 -0.42 0.57 11 6 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.07 -0.09 0.47 0.02 -0.02 0.11 0.00 0.00 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.02 0.01 -0.03 -0.01 -0.01 0.02 0.04 0.02 -0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 19 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 20 1 0.00 0.00 0.00 -0.02 0.01 -0.01 0.01 -0.01 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 3395.7162 3415.2716 3424.8126 Red. masses -- 1.1116 1.0937 1.1127 Frc consts -- 7.5519 7.5161 7.6895 IR Inten -- 0.5434 5.1944 17.8602 Raman Activ -- 63.2067 40.6392 31.4947 Depolar (P) -- 0.7499 0.3582 0.7415 Depolar (U) -- 0.8571 0.5274 0.8515 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.07 0.00 0.00 0.00 0.01 0.02 -0.06 2 1 0.19 -0.19 0.39 0.00 -0.01 0.01 0.17 -0.16 0.33 3 1 -0.38 -0.04 0.48 0.03 0.01 -0.04 -0.30 -0.03 0.37 4 6 0.00 -0.01 0.06 0.00 -0.01 0.03 0.00 0.02 -0.07 5 1 0.18 0.13 -0.20 0.11 0.08 -0.12 -0.25 -0.17 0.27 6 1 -0.20 0.02 -0.48 -0.11 0.01 -0.26 0.23 -0.02 0.55 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 -0.02 -0.04 -0.04 0.05 -0.01 -0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.01 -0.05 0.00 0.00 0.00 0.00 -0.01 0.04 13 6 -0.01 0.00 0.01 0.04 0.02 -0.07 0.01 0.01 -0.02 14 1 0.09 0.05 -0.16 -0.45 -0.24 0.78 -0.14 -0.07 0.24 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.01 0.00 0.00 21 6 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 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 142.09938 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 627.650792802.393713133.83087 X 0.99984 -0.00319 -0.01778 Y 0.00283 0.99979 -0.02024 Z 0.01784 0.02018 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13800 0.03091 0.02764 Rotational constants (GHZ): 2.87539 0.64400 0.57589 1 imaginary frequencies ignored. Zero-point vibrational energy 582641.2 (Joules/Mol) 139.25459 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.82 126.52 165.14 200.95 247.80 (Kelvin) 298.08 332.28 337.20 396.33 434.97 543.49 602.68 702.72 783.28 809.45 911.16 1067.45 1096.69 1232.30 1351.78 1405.15 1447.34 1479.75 1515.25 1593.73 1629.53 1676.91 1680.47 1724.10 1784.16 1818.88 1827.37 1851.99 1894.50 1918.31 1952.11 1973.84 1998.44 2065.98 2130.13 2157.65 2332.75 2340.95 2343.95 2406.29 2411.18 2419.23 2430.68 2435.59 2470.41 2490.92 4585.54 4603.54 4662.85 4680.13 4753.19 4761.87 4776.17 4792.35 4802.63 4826.49 4858.74 4885.67 4913.81 4927.54 Zero-point correction= 0.221916 (Hartree/Particle) Thermal correction to Energy= 0.232804 Thermal correction to Enthalpy= 0.233748 Thermal correction to Gibbs Free Energy= 0.185125 Sum of electronic and zero-point Energies= -457.880421 Sum of electronic and thermal Energies= -457.869533 Sum of electronic and thermal Enthalpies= -457.868589 Sum of electronic and thermal Free Energies= -457.917212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 146.087 38.922 102.336 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.765 Rotational 0.889 2.981 30.090 Vibrational 144.309 32.961 31.481 Vibration 1 0.595 1.977 4.793 Vibration 2 0.601 1.958 3.706 Vibration 3 0.608 1.937 3.186 Vibration 4 0.615 1.914 2.808 Vibration 5 0.626 1.877 2.411 Vibration 6 0.641 1.830 2.068 Vibration 7 0.653 1.794 1.872 Vibration 8 0.654 1.788 1.845 Vibration 9 0.677 1.719 1.562 Vibration 10 0.694 1.669 1.404 Vibration 11 0.748 1.518 1.048 Vibration 12 0.782 1.429 0.896 Vibration 13 0.844 1.276 0.688 Vibration 14 0.900 1.152 0.556 Vibration 15 0.918 1.112 0.519 Q Log10(Q) Ln(Q) Total Bot 0.705663D-85 -85.151403 -196.068351 Total V=0 0.837136D+17 16.922796 38.966178 Vib (Bot) 0.126109D-98 -98.899254 -227.723948 Vib (Bot) 1 0.408400D+01 0.611086 1.407077 Vib (Bot) 2 0.233900D+01 0.369031 0.849725 Vib (Bot) 3 0.178259D+01 0.251051 0.578066 Vib (Bot) 4 0.145601D+01 0.163165 0.375700 Vib (Bot) 5 0.116926D+01 0.067909 0.156367 Vib (Bot) 6 0.959760D+00 -0.017838 -0.041072 Vib (Bot) 7 0.852489D+00 -0.069311 -0.159595 Vib (Bot) 8 0.838776D+00 -0.076354 -0.175811 Vib (Bot) 9 0.699620D+00 -0.155138 -0.357218 Vib (Bot) 10 0.628237D+00 -0.201876 -0.464838 Vib (Bot) 11 0.479398D+00 -0.319304 -0.735225 Vib (Bot) 12 0.419539D+00 -0.377228 -0.868600 Vib (Bot) 13 0.339948D+00 -0.468588 -1.078963 Vib (Bot) 14 0.289811D+00 -0.537886 -1.238528 Vib (Bot) 15 0.275558D+00 -0.559787 -1.288957 Vib (V=0) 0.149605D+04 3.174945 7.310580 Vib (V=0) 1 0.461450D+01 0.664124 1.529203 Vib (V=0) 2 0.289185D+01 0.461175 1.061896 Vib (V=0) 3 0.235138D+01 0.371323 0.855004 Vib (V=0) 4 0.203947D+01 0.309517 0.712690 Vib (V=0) 5 0.177168D+01 0.248384 0.571926 Vib (V=0) 6 0.158219D+01 0.199259 0.458811 Vib (V=0) 7 0.148830D+01 0.172691 0.397635 Vib (V=0) 8 0.147650D+01 0.169233 0.389672 Vib (V=0) 9 0.135992D+01 0.133514 0.307428 Vib (V=0) 10 0.130292D+01 0.114918 0.264609 Vib (V=0) 11 0.119269D+01 0.076528 0.176213 Vib (V=0) 12 0.115270D+01 0.061715 0.142104 Vib (V=0) 13 0.110462D+01 0.043213 0.099501 Vib (V=0) 14 0.107792D+01 0.032586 0.075032 Vib (V=0) 15 0.107090D+01 0.029751 0.068504 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.665800D+08 7.823343 18.013914 Rotational 0.840442D+06 5.924508 13.641683 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009912 0.000015609 -0.000000806 2 1 -0.000002808 -0.000001683 0.000003667 3 1 0.000002067 -0.000003265 0.000001642 4 6 -0.000004229 0.000004105 -0.000005025 5 1 0.000003839 0.000000031 -0.000002315 6 1 -0.000001512 -0.000005257 -0.000002169 7 6 0.000005582 -0.000014637 -0.000010654 8 1 0.000008342 -0.000009866 0.000003954 9 6 0.000001167 -0.000001736 -0.000003202 10 1 -0.000000844 -0.000000751 -0.000000270 11 6 -0.000000836 0.000007008 -0.000006290 12 1 0.000001457 -0.000000584 -0.000000146 13 6 -0.000016030 -0.000008774 0.000005875 14 1 0.000004288 -0.000000631 -0.000001985 15 8 -0.000000758 0.000004002 -0.000001560 16 8 -0.000003192 -0.000000415 0.000019508 17 6 0.000003638 -0.000001562 -0.000003912 18 1 0.000000370 0.000000216 -0.000000312 19 1 -0.000004792 -0.000002416 0.000001268 20 1 -0.000000078 -0.000000021 -0.000000068 21 6 -0.000010983 0.000009558 0.000000282 22 1 0.000002406 0.000014354 -0.000000590 23 1 -0.000001733 -0.000005136 0.000001197 24 1 0.000004726 0.000001849 0.000001909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019508 RMS 0.000005887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056186 RMS 0.000006799 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06820 0.00130 0.00182 0.00198 0.00258 Eigenvalues --- 0.00510 0.01065 0.01317 0.01712 0.01858 Eigenvalues --- 0.01943 0.02201 0.02316 0.02705 0.03190 Eigenvalues --- 0.03498 0.04076 0.04465 0.05095 0.05251 Eigenvalues --- 0.05333 0.05747 0.06144 0.06693 0.07072 Eigenvalues --- 0.07187 0.07612 0.08629 0.08886 0.10252 Eigenvalues --- 0.10634 0.10688 0.10713 0.11969 0.13851 Eigenvalues --- 0.13936 0.14741 0.15133 0.15554 0.17864 Eigenvalues --- 0.19278 0.19597 0.21209 0.23289 0.32620 Eigenvalues --- 0.33813 0.36379 0.36778 0.37143 0.37593 Eigenvalues --- 0.38366 0.38910 0.38997 0.39222 0.39599 Eigenvalues --- 0.39858 0.39935 0.40364 0.40382 0.40517 Eigenvalues --- 0.40694 0.41308 0.43696 0.49008 0.50188 Eigenvalues --- 0.55817 Eigenvectors required to have negative eigenvalues: R8 R4 D2 D46 D4 1 -0.59303 -0.52260 -0.15772 -0.15452 0.15151 R3 D43 D49 R10 D52 1 0.15084 -0.14755 0.13862 -0.13124 0.13003 Angle between quadratic step and forces= 73.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087020 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02864 0.00000 0.00000 0.00000 0.00000 2.02864 R2 2.02522 0.00000 0.00000 0.00000 0.00000 2.02522 R3 2.60274 0.00000 0.00000 0.00002 0.00002 2.60276 R4 4.15690 0.00001 0.00000 0.00005 0.00005 4.15695 R5 6.29924 0.00000 0.00000 0.00089 0.00089 6.30012 R6 2.02951 0.00000 0.00000 0.00000 0.00000 2.02951 R7 2.02398 0.00000 0.00000 0.00000 0.00000 2.02398 R8 4.04207 0.00000 0.00000 -0.00027 -0.00027 4.04180 R9 2.02748 -0.00001 0.00000 -0.00003 -0.00003 2.02745 R10 2.62249 0.00000 0.00000 -0.00003 -0.00003 2.62247 R11 2.58989 0.00002 0.00000 0.00006 0.00006 2.58995 R12 2.02505 0.00000 0.00000 0.00000 0.00000 2.02506 R13 2.59703 -0.00001 0.00000 0.00000 0.00000 2.59704 R14 2.02931 0.00000 0.00000 0.00001 0.00001 2.02932 R15 2.64684 0.00002 0.00000 -0.00001 -0.00001 2.64683 R16 2.01760 0.00000 0.00000 0.00000 0.00000 2.01760 R17 2.61047 0.00000 0.00000 0.00001 0.00001 2.61048 R18 2.71475 0.00000 0.00000 0.00000 0.00000 2.71475 R19 2.72840 0.00001 0.00000 -0.00003 -0.00003 2.72837 R20 2.04583 0.00000 0.00000 0.00000 0.00000 2.04583 R21 2.04717 0.00000 0.00000 0.00000 0.00000 2.04717 R22 2.03704 0.00000 0.00000 0.00000 0.00000 2.03704 R23 2.04674 -0.00001 0.00000 -0.00003 -0.00003 2.04671 R24 2.05029 0.00000 0.00000 0.00001 0.00001 2.05029 R25 2.03799 0.00000 0.00000 0.00000 0.00000 2.03798 A1 2.00322 0.00000 0.00000 -0.00003 -0.00003 2.00319 A2 2.10048 0.00000 0.00000 -0.00004 -0.00004 2.10045 A3 1.56859 0.00000 0.00000 0.00021 0.00021 1.56880 A4 1.73730 0.00000 0.00000 0.00091 0.00091 1.73821 A5 2.09523 0.00000 0.00000 0.00007 0.00007 2.09530 A6 1.61314 0.00000 0.00000 -0.00028 -0.00028 1.61286 A7 0.70755 0.00000 0.00000 -0.00038 -0.00038 0.70717 A8 1.90082 0.00000 0.00000 0.00006 0.00006 1.90087 A9 2.40161 0.00000 0.00000 -0.00085 -0.00085 2.40076 A10 0.93710 0.00000 0.00000 -0.00018 -0.00018 0.93692 A11 2.09172 0.00000 0.00000 0.00001 0.00001 2.09173 A12 2.10764 0.00000 0.00000 -0.00008 -0.00008 2.10756 A13 1.92173 0.00000 0.00000 0.00001 0.00001 1.92174 A14 1.99395 0.00000 0.00000 0.00001 0.00001 1.99396 A15 1.59067 0.00000 0.00000 -0.00014 -0.00014 1.59053 A16 1.58010 0.00000 0.00000 0.00027 0.00027 1.58037 A17 2.08224 -0.00001 0.00000 -0.00005 -0.00005 2.08219 A18 2.04496 0.00000 0.00000 0.00004 0.00004 2.04500 A19 2.13017 0.00001 0.00000 0.00002 0.00002 2.13019 A20 2.06366 0.00000 0.00000 -0.00002 -0.00002 2.06364 A21 2.11531 0.00000 0.00000 0.00004 0.00004 2.11535 A22 2.08587 0.00000 0.00000 -0.00001 -0.00001 2.08586 A23 1.77835 -0.00001 0.00000 -0.00012 -0.00012 1.77823 A24 1.55229 0.00000 0.00000 0.00012 0.00012 1.55241 A25 1.77481 -0.00001 0.00000 -0.00007 -0.00007 1.77474 A26 2.12072 -0.00001 0.00000 -0.00006 -0.00006 2.12066 A27 2.07606 0.00002 0.00000 0.00014 0.00014 2.07620 A28 1.99637 -0.00001 0.00000 -0.00004 -0.00004 1.99633 A29 1.74786 0.00000 0.00000 0.00010 0.00010 1.74796 A30 1.50143 0.00000 0.00000 -0.00008 -0.00008 1.50135 A31 1.82147 0.00000 0.00000 -0.00005 -0.00005 1.82143 A32 2.11597 0.00000 0.00000 0.00003 0.00003 2.11600 A33 2.17930 0.00000 0.00000 -0.00003 -0.00003 2.17928 A34 1.90520 0.00000 0.00000 0.00000 0.00000 1.90520 A35 2.08829 0.00000 0.00000 0.00002 0.00002 2.08831 A36 2.02031 0.00006 0.00000 0.00029 0.00029 2.02060 A37 1.94156 0.00000 0.00000 -0.00002 -0.00002 1.94154 A38 1.94255 0.00000 0.00000 0.00003 0.00003 1.94258 A39 1.84794 0.00000 0.00000 0.00001 0.00001 1.84795 A40 1.90539 0.00000 0.00000 -0.00003 -0.00003 1.90536 A41 1.91044 0.00000 0.00000 0.00000 0.00000 1.91044 A42 1.91515 0.00000 0.00000 0.00001 0.00001 1.91515 A43 1.72057 0.00000 0.00000 -0.00021 -0.00021 1.72036 A44 1.93704 0.00001 0.00000 0.00005 0.00005 1.93709 A45 1.93837 0.00000 0.00000 0.00002 0.00002 1.93839 A46 1.85718 0.00000 0.00000 -0.00001 -0.00001 1.85717 A47 1.90197 0.00000 0.00000 -0.00003 -0.00003 1.90194 A48 1.91799 0.00000 0.00000 -0.00001 -0.00001 1.91798 A49 1.91092 0.00000 0.00000 -0.00002 -0.00002 1.91089 D1 0.00963 0.00000 0.00000 0.00054 0.00054 0.01017 D2 2.68311 0.00000 0.00000 0.00039 0.00039 2.68350 D3 -1.79782 0.00000 0.00000 0.00070 0.00070 -1.79713 D4 -2.68027 0.00000 0.00000 0.00054 0.00054 -2.67973 D5 -0.00679 0.00000 0.00000 0.00039 0.00039 -0.00640 D6 1.79546 0.00000 0.00000 0.00070 0.00070 1.79616 D7 1.77960 0.00000 0.00000 0.00082 0.00082 1.78042 D8 -1.83011 0.00000 0.00000 0.00067 0.00067 -1.82944 D9 -0.02785 0.00000 0.00000 0.00098 0.00098 -0.02687 D10 2.76432 0.00000 0.00000 0.00087 0.00087 2.76519 D11 -0.84539 0.00000 0.00000 0.00072 0.00072 -0.84466 D12 0.95687 0.00000 0.00000 0.00103 0.00103 0.95790 D13 3.04049 0.00000 0.00000 -0.00083 -0.00083 3.03966 D14 0.92794 0.00000 0.00000 -0.00085 -0.00085 0.92709 D15 -0.97052 0.00000 0.00000 -0.00083 -0.00083 -0.97134 D16 -1.23916 0.00000 0.00000 -0.00085 -0.00085 -1.24001 D17 2.93147 0.00000 0.00000 -0.00087 -0.00087 2.93060 D18 1.03302 0.00000 0.00000 -0.00085 -0.00085 1.03217 D19 0.90716 0.00000 0.00000 -0.00088 -0.00088 0.90628 D20 -1.20540 0.00000 0.00000 -0.00090 -0.00090 -1.20630 D21 -3.10385 0.00000 0.00000 -0.00088 -0.00088 -3.10473 D22 -1.46310 0.00000 0.00000 0.00018 0.00018 -1.46291 D23 2.70754 0.00000 0.00000 0.00016 0.00016 2.70770 D24 0.80908 0.00000 0.00000 0.00018 0.00018 0.80927 D25 0.85692 0.00000 0.00000 -0.00091 -0.00091 0.85601 D26 2.90266 0.00000 0.00000 -0.00191 -0.00191 2.90075 D27 -1.94818 0.00000 0.00000 -0.00114 -0.00114 -1.94932 D28 -0.58728 0.00000 0.00000 -0.00043 -0.00043 -0.58771 D29 -0.85603 0.00001 0.00000 -0.00082 -0.00082 -0.85686 D30 1.27369 0.00000 0.00000 -0.00087 -0.00087 1.27282 D31 -3.00764 -0.00001 0.00000 -0.00090 -0.00090 -3.00854 D32 -2.99414 0.00001 0.00000 -0.00078 -0.00078 -2.99491 D33 -0.86441 0.00000 0.00000 -0.00083 -0.00083 -0.86524 D34 1.13744 -0.00001 0.00000 -0.00085 -0.00085 1.13659 D35 1.29479 0.00000 0.00000 -0.00079 -0.00079 1.29400 D36 -2.85867 0.00000 0.00000 -0.00084 -0.00084 -2.85951 D37 -0.85682 -0.00001 0.00000 -0.00086 -0.00086 -0.85768 D38 -0.03235 0.00000 0.00000 0.00011 0.00011 -0.03224 D39 2.90357 0.00000 0.00000 0.00016 0.00016 2.90373 D40 -2.92486 0.00000 0.00000 0.00008 0.00008 -2.92478 D41 0.01106 0.00000 0.00000 0.00013 0.00013 0.01118 D42 -1.87296 0.00000 0.00000 0.00006 0.00006 -1.87290 D43 2.73231 0.00000 0.00000 0.00001 0.00001 2.73232 D44 0.05872 -0.00001 0.00000 -0.00005 -0.00005 0.05867 D45 1.02459 0.00000 0.00000 0.00008 0.00008 1.02467 D46 -0.65333 0.00000 0.00000 0.00004 0.00004 -0.65329 D47 2.95627 -0.00001 0.00000 -0.00003 -0.00003 2.95624 D48 -1.02391 0.00000 0.00000 0.00015 0.00015 -1.02376 D49 0.57307 0.00000 0.00000 0.00012 0.00012 0.57319 D50 -3.04118 0.00000 0.00000 0.00014 0.00014 -3.04104 D51 1.90944 0.00000 0.00000 0.00020 0.00020 1.90964 D52 -2.77677 0.00000 0.00000 0.00017 0.00017 -2.77660 D53 -0.10783 0.00000 0.00000 0.00019 0.00019 -0.10765 D54 -2.48836 0.00000 0.00000 0.00075 0.00075 -2.48761 D55 1.86119 0.00001 0.00000 0.00089 0.00089 1.86208 D56 -0.84447 0.00000 0.00000 0.00084 0.00084 -0.84363 D57 -1.62821 0.00000 0.00000 -0.00036 -0.00036 -1.62857 D58 0.35410 0.00000 0.00000 -0.00028 -0.00028 0.35382 D59 3.07095 0.00000 0.00000 -0.00026 -0.00026 3.07070 D60 -1.23137 0.00000 0.00000 -0.00024 -0.00024 -1.23161 D61 0.89769 0.00000 0.00000 -0.00026 -0.00026 0.89743 D62 2.97785 0.00000 0.00000 -0.00023 -0.00023 2.97762 D63 -1.11522 -0.00001 0.00000 -0.00259 -0.00259 -1.11781 D64 1.00345 -0.00001 0.00000 -0.00258 -0.00258 1.00087 D65 3.08181 -0.00001 0.00000 -0.00260 -0.00260 3.07921 D66 0.01946 0.00000 0.00000 0.00033 0.00032 0.01978 D67 2.16935 0.00000 0.00000 0.00030 0.00030 2.16966 D68 -2.02014 0.00000 0.00000 0.00030 0.00030 -2.01984 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005318 0.001800 NO RMS Displacement 0.000870 0.001200 YES Predicted change in Energy=-8.131729D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-263|Freq|RHF|3-21G|C8H14O2|JL5810|12-Mar-2013|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Cyclohexene O Me TS HF 3-21G optimisation frequency||0,1|C,1.5108821395,2.134808259, -1.4058708332|H,2.4029280089,1.8224160455,-0.8968672036|H,1.3275548546 ,1.637219282,-2.3371804079|C,0.9793966801,3.3843326061,-1.175239693|H, 1.4645981399,4.0532607685,-0.4892887379|H,0.385827709,3.8732372572,-1. 9207494569|C,-1.444222744,2.2350263028,-0.4919725353|H,-2.3379864533,2 .5213031414,-1.0119166143|C,-0.9205188635,0.9651879405,-0.689793618|H, -1.4475591417,0.2948017393,-1.3387636556|C,-0.7235848072,3.2332394073, 0.1101501492|H,-0.0612467103,3.03061752,0.9307849408|C,0.3505017758,0. 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File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 16:42:57 2013.