Gaussian 09 GINC-HCN156 AMRJ.CORREO.UGR.ES opt freq AM64L-G09RevB.01 11-Feb-2025 Gaussian 09 12-Aug-2010 AM64L-G09RevB.01 20 20 (5D, 7F) SVP UTPSSTPSS SVP FOpt #p SCRF(Solvent=acetonitrile,smd) TPSSTPSS/svp GFINPUT GFPRINT POP=FULL OPT freq=noraman nosymm scf=(maxcyc=400,xqc) 128.0844 1 2 AuxInfo=1/0/N:1;2;3;4;5;6;11;17;14;16;7;8;9;10;12;13;15;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0C0H0H0O0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-3.2819,-2.6719,.4705;-1.9331,-2.7003,.9197;-1.1107,-1.6119,.7101;-1.6226,-.4503,.0356;-2.9767,-.4098,-.4206;-3.7819,-1.509,-.1999;-1.5601,-3.5911,1.4308;-.0688,-1.5997,1.0426;-3.3688,.4718,-.9323;-4.8221,-1.4979,-.5413;-4.198,-3.8262,.6811;-4.5947,-4.1336,-.3175;-5.0982,-3.4517,1.2266;-3.5703,-4.8841,1.3519;-4.2269,-5.5995,1.465;-.7532,.5348,-.1139;-1.1127,1.7725,-.786;-.2039,2.3867,-.7523;-1.4001,1.5564,-1.8275;-1.9364,2.2641,-.2441; g09 Output=metoxialcoholbencradcat_p1_2.log nproc=56 MEM=16GB Chk=xmetoxialcoholbencradcat_p1_2 #p SCRF(Solvent=acetonitrile,smd) TPSSTPSS/svp GFINPUT GFPRINT POP=FUL 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=18,7=101,11=2,16=1,24=110,25=1,30=1,70=32201,71=1,72=2,74=2523/1,2,3 4//1 5/5=2,7=400,8=3,13=1,38=5,53=2/2,8 6/7=3,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=18,7=101,11=2,16=1,25=1,30=1,70=32205,71=1,72=2,74=2523/1,2,3 4/5=5,16=3/1 5/5=2,7=400,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 1 1 1 1 12 1 1 16 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 0 1 1 0 1 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /usr/local/apps/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 14 16 17 17 17 2 6 11 3 7 4 8 5 16 6 9 10 12 13 14 15 17 18 19 20 1.4219 1.4324 1.4886 1.3802 1.0926 1.4374 1.0938 1.4295 1.3224 1.3803 1.0922 1.0948 1.1177 1.1172 1.401 0.9776 1.4536 1.0974 1.1018 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 12 12 13 11 4 16 16 16 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 14 16 17 17 17 17 17 17 6 11 11 3 7 7 4 8 8 5 16 16 6 9 9 5 10 10 12 13 14 13 14 14 15 17 18 19 20 19 20 20 119.6803 121.5707 118.749 120.0978 119.2004 120.7017 119.7586 122.019 118.2224 120.6629 114.8912 124.4459 118.6168 120.8255 120.5577 121.1836 119.0634 119.753 107.7721 107.7549 112.1798 104.0351 112.2796 112.3568 107.8808 121.5992 104.9259 109.5493 109.7204 110.7799 110.7517 110.9399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 6 6 11 11 2 2 11 11 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 16 16 3 5 4 4 9 9 1 12 13 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 11 11 11 16 16 16 2 2 2 2 6 6 6 6 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 16 16 6 6 6 6 14 14 14 17 17 17 3 7 3 7 5 10 5 10 12 13 14 12 13 14 4 8 4 8 5 16 5 16 6 9 6 9 17 17 1 10 1 10 15 15 15 18 19 20 0.0062 179.9544 -179.8975 0.0507 0.0284 -179.9823 179.9348 -0.0759 -123.9925 124.2895 0.1057 56.1029 -55.615 -179.7988 -0.0378 179.9717 -179.9853 0.0243 0.0371 -179.9853 -179.9721 0.0054 -0.0032 179.9258 -179.9785 -0.0495 179.4448 -0.5786 -0.0291 179.9817 -179.9583 0.0525 179.3797 -59.0699 57.7953 179.7876 -61.2471 60.7692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 100 120 0.10000e-02 0.10000e-05 F 20 1.00e+00 50 F IExCor= 2523 DFT=T Ex=TPSS Corr=TPSS ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T NBF= 190 NBsUse= 190 1.00D-06 NBFU= 190 Berny optimization. local minimum Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00916 0.00983 0.01418 0.01675 0.01678 0.01791 0.01911 0.01929 0.01998 0.02051 0.02127 0.02137 0.02719 0.06091 0.07691 0.10209 0.10709 0.11688 0.14185 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.21960 0.22000 0.22954 0.24000 0.25000 0.25000 0.25000 0.31803 0.31852 0.33484 0.33495 0.33598 0.33970 0.34259 0.34379 0.34509 0.34564 0.37719 0.37779 0.39476 0.40352 0.41719 0.45451 0.46490 0.49056 0.51860 0.61349 Linear search 1 2 0.00022860 0.00000004 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.68709 2.70676 2.81314 2.60820 2.06479 2.71630 2.06695 2.70140 2.49888 2.60840 2.06388 2.06895 2.11206 2.11116 2.64756 1.84734 2.74688 2.07381 2.08210 2.08191 2.08881 2.12181 2.07256 2.09610 2.08044 2.10664 2.09018 2.12963 2.06337 2.10597 2.00523 2.17199 2.07025 2.10880 2.10413 2.11505 2.07805 2.09008 1.88098 1.88068 1.95791 1.81575 1.95965 1.96100 1.88288 2.12231 1.83130 1.91200 1.91498 1.93347 1.93298 1.93627 0.00011 3.14080 -3.13980 0.00089 0.00050 -3.14128 3.14045 -0.00132 -2.16408 2.16926 0.00184 0.97918 -0.97066 -3.13808 -0.00066 3.14110 -3.14134 0.00042 0.00065 -3.14134 -3.14111 0.00010 -0.00006 3.14030 -3.14122 -0.00086 3.13190 -0.01010 -0.00051 3.14127 -3.14086 0.00092 3.13077 -1.03096 1.00872 3.13789 -1.06896 1.06062 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00004 -0.00006 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00004 -0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00002 -0.00004 -0.00003 0.00003 0.00004 0.00007 0.00003 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00008 -0.00010 -0.00004 -0.00006 0.00009 0.00007 0.00006 0.00003 -0.00009 -0.00006 -0.00010 -0.00006 -0.00002 -0.00006 0.00002 -0.00001 0.00004 0.00001 0.00003 0.00017 0.00006 0.00020 -0.00002 0.00001 -0.00017 -0.00014 -0.00014 0.00001 -0.00004 -0.00002 -0.00007 -0.00005 0.00003 -0.00001 0.00000 -0.00052 -0.00054 -0.00054 -0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00004 -0.00006 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00004 -0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00002 -0.00004 -0.00003 0.00003 0.00004 0.00007 0.00003 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00008 -0.00010 -0.00004 -0.00006 0.00009 0.00007 0.00006 0.00003 -0.00009 -0.00006 -0.00010 -0.00006 -0.00002 -0.00006 0.00002 -0.00001 0.00004 0.00001 0.00003 0.00017 0.00006 0.00020 -0.00002 0.00001 -0.00017 -0.00014 -0.00014 0.00001 -0.00004 -0.00002 -0.00007 -0.00005 0.00003 -0.00001 0.00000 -0.00052 -0.00054 -0.00054 2.68706 2.70678 2.81316 2.60821 2.06478 2.71629 2.06695 2.70141 2.49891 2.60840 2.06388 2.06895 2.11207 2.11119 2.64749 1.84730 2.74687 2.07381 2.08209 2.08190 2.08881 2.12180 2.07258 2.09611 2.08048 2.10660 2.09019 2.12964 2.06336 2.10596 2.00521 2.17202 2.07026 2.10877 2.10415 2.11505 2.07803 2.09010 1.88095 1.88070 1.95787 1.81573 1.95968 1.96104 1.88294 2.12234 1.83132 1.91199 1.91501 1.93345 1.93297 1.93626 0.00003 3.14070 -3.13985 0.00082 0.00059 -3.14122 3.14051 -0.00129 -2.16417 2.16920 0.00175 0.97913 -0.97069 -3.13814 -0.00064 3.14109 -3.14130 0.00043 0.00068 -3.14117 -3.14105 0.00030 -0.00007 3.14031 -3.14139 -0.00101 3.13176 -0.01009 -0.00055 3.14125 -3.14094 0.00087 3.13079 -1.03098 1.00872 3.13736 -1.06951 1.06009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001099 0.000229 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.000986e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 14 16 17 17 17 2 6 11 3 7 4 8 5 16 6 9 10 12 13 14 15 17 18 19 20 1.4219 1.4324 1.4886 1.3802 1.0926 1.4374 1.0938 1.4295 1.3224 1.3803 1.0922 1.0948 1.1177 1.1172 1.401 0.9776 1.4536 1.0974 1.1018 1.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 12 12 13 11 4 16 16 16 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 14 16 17 17 17 17 17 17 6 11 11 3 7 7 4 8 8 5 16 16 6 9 9 5 10 10 12 13 14 13 14 14 15 17 18 19 20 19 20 20 119.6803 121.5707 118.749 120.0978 119.2004 120.7017 119.7586 122.019 118.2224 120.6629 114.8912 124.4459 118.6168 120.8255 120.5577 121.1836 119.0634 119.753 107.7721 107.7549 112.1798 104.0351 112.2796 112.3568 107.8808 121.5992 104.9259 109.5493 109.7204 110.7799 110.7517 110.9399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 6 6 11 11 2 2 11 11 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 16 16 3 5 4 4 9 9 1 12 13 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 11 11 11 16 16 2 2 2 2 6 6 6 6 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 16 16 6 6 6 6 14 14 14 17 17 3 7 3 7 5 10 5 10 12 13 14 12 13 14 4 8 4 8 5 16 5 16 6 9 6 9 17 17 1 10 1 10 15 15 15 18 19 0.0062 179.9544 -179.8975 0.0507 0.0284 -179.9823 179.9348 -0.0759 -123.9925 124.2895 0.1057 56.1029 -55.615 -179.7988 -0.0378 179.9717 -179.9853 0.0243 0.0371 -179.9853 -179.9721 0.0054 -0.0032 179.9258 -179.9785 -0.0495 179.4448 -0.5786 -0.0291 179.9817 -179.9583 0.0525 179.3797 -59.0699 57.7953 179.7876 -61.2471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.0844 AuxInfo=1/0/N:1;2;3;4;5;6;11;17;14;16;7;8;9;10;12;13;15;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0C0H0H0O0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-3.2819,-2.6719,.4705;-1.9331,-2.7003,.9197;-1.1107,-1.6119,.7101;-1.6226,-.4503,.0356;-2.9767,-.4098,-.4206;-3.7819,-1.509,-.1999;-1.5601,-3.5911,1.4308;-.0688,-1.5997,1.0426;-3.3688,.4718,-.9323;-4.8221,-1.4979,-.5413;-4.198,-3.8262,.6811;-4.5947,-4.1336,-.3175;-5.0981,-3.4517,1.2266;-3.5703,-4.8841,1.3519;-4.2269,-5.5995,1.465;-.7532,.5348,-.1139;-1.1127,1.7725,-.786;-.2039,2.3867,-.7523;-1.4001,1.5564,-1.8275;-1.9364,2.2641,-.2441; 0.000000 1.421949 0.000000 2.428015 1.380198 0.000000 2.806780 2.437309 1.437402 0.000000 2.450369 2.851669 2.491082 1.429521 0.000000 1.432358 2.467916 2.823781 2.416378 1.380308 0.000000 2.175264 1.092640 2.153775 3.437292 3.944010 3.454046 0.000000 3.435303 2.168441 1.093784 2.179327 3.466002 3.916526 2.518021 0.000000 3.443619 3.943800 3.483976 2.199182 1.092158 2.151957 5.036168 4.368245 0.000000 2.184930 3.453450 3.918300 3.415708 2.145657 1.094841 4.348658 5.011280 2.478915 0.000000 1.488647 2.540569 3.799435 4.294928 3.791752 2.513732 2.752424 4.705185 4.665224 2.702725 0.000000 2.116814 3.266349 4.421898 4.746021 4.061418 2.750075 3.543958 5.362326 4.805310 2.654929 1.117653 0.000000 2.116236 3.267489 4.421709 4.744093 4.057933 2.746176 3.546673 5.362689 4.800603 2.649281 1.117176 1.761490 0.000000 2.398680 2.763353 4.143536 5.018407 4.849028 3.720701 2.391439 4.810777 5.826132 4.076364 1.401027 2.097461 2.098017 0.000000 3.233036 3.736829 5.116764 5.944675 5.661346 4.438634 3.338617 5.785008 6.583617 4.604541 1.938959 2.336940 2.329994 0.977570 0.000000 4.125393 3.595301 2.326968 1.322353 2.435282 3.654803 4.478832 2.522263 2.741382 4.568433 5.614035 6.049175 6.047121 6.280809 7.224141 0.000000 5.102645 4.856775 3.700276 2.424017 2.893204 4.270417 5.820853 3.975566 2.608267 4.951283 6.558769 6.872108 6.872159 7.410813 8.313283 1.453588 0.000000 6.046417 5.627027 4.353101 3.268365 3.952122 5.318268 6.506874 4.373945 3.703467 6.038439 7.523865 7.872913 7.871274 8.283999 9.213019 2.034448 1.097413 0.000000 5.167274 5.094181 4.069514 2.747269 2.886360 4.209373 6.094178 4.468887 2.419348 4.763762 6.564643 6.697906 6.934279 7.503205 8.368851 2.097308 1.101799 1.810033 0.000000 5.165766 5.098981 4.076166 2.746761 2.874586 4.200512 6.101629 4.480208 2.395334 4.750623 6.562251 6.928393 6.695520 7.504198 8.366763 2.099382 1.101702 1.809647 1.815307 0.000000 4.3091329 0.6698390 0.5840448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.0844 AuxInfo=1/0/N:1;2;3;4;5;6;11;17;14;16;7;8;9;10;12;13;15;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0C0H0H0O0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-3.2819,-2.6719,.4705;-1.9331,-2.7003,.9197;-1.1107,-1.6119,.7101;-1.6226,-.4503,.0356;-2.9767,-.4098,-.4206;-3.7819,-1.509,-.1999;-1.5601,-3.5911,1.4308;-.0688,-1.5997,1.0426;-3.3688,.4718,-.9323;-4.8221,-1.4979,-.5413;-4.198,-3.8262,.6811;-4.5947,-4.1336,-.3175;-5.0981,-3.4517,1.2266;-3.5703,-4.8841,1.3519;-4.2269,-5.5995,1.465;-.7532,.5348,-.1139;-1.1127,1.7725,-.786;-.2039,2.3867,-.7523;-1.4001,1.5564,-1.8275;-1.9364,2.2641,-.2441; 0.000000 1.421949 0.000000 2.428015 1.380198 0.000000 2.806780 2.437309 1.437402 0.000000 2.450369 2.851669 2.491082 1.429521 0.000000 1.432358 2.467916 2.823781 2.416378 1.380308 0.000000 2.175264 1.092640 2.153775 3.437292 3.944010 3.454046 0.000000 3.435303 2.168441 1.093784 2.179327 3.466002 3.916526 2.518021 0.000000 3.443619 3.943800 3.483976 2.199182 1.092158 2.151957 5.036168 4.368245 0.000000 2.184930 3.453450 3.918300 3.415708 2.145657 1.094841 4.348658 5.011280 2.478915 0.000000 1.488647 2.540569 3.799435 4.294928 3.791752 2.513732 2.752424 4.705185 4.665224 2.702725 0.000000 2.116814 3.266349 4.421898 4.746021 4.061418 2.750075 3.543958 5.362326 4.805310 2.654929 1.117653 0.000000 2.116236 3.267489 4.421709 4.744093 4.057933 2.746176 3.546673 5.362689 4.800603 2.649281 1.117176 1.761490 0.000000 2.398680 2.763353 4.143536 5.018407 4.849028 3.720701 2.391439 4.810777 5.826132 4.076364 1.401027 2.097461 2.098017 0.000000 3.233036 3.736829 5.116764 5.944675 5.661346 4.438634 3.338617 5.785008 6.583617 4.604541 1.938959 2.336940 2.329994 0.977570 0.000000 4.125393 3.595301 2.326968 1.322353 2.435282 3.654803 4.478832 2.522263 2.741382 4.568433 5.614035 6.049175 6.047121 6.280809 7.224141 0.000000 5.102645 4.856775 3.700276 2.424017 2.893204 4.270417 5.820853 3.975566 2.608267 4.951283 6.558769 6.872108 6.872159 7.410813 8.313283 1.453588 0.000000 6.046417 5.627027 4.353101 3.268365 3.952122 5.318268 6.506874 4.373945 3.703467 6.038439 7.523865 7.872913 7.871274 8.283999 9.213019 2.034448 1.097413 0.000000 5.167274 5.094181 4.069514 2.747269 2.886360 4.209373 6.094178 4.468887 2.419348 4.763762 6.564643 6.697906 6.934279 7.503205 8.368851 2.097308 1.101799 1.810033 0.000000 5.165766 5.098981 4.076166 2.746761 2.874586 4.200512 6.101629 4.480208 2.395334 4.750623 6.562251 6.928393 6.695520 7.504198 8.366763 2.099382 1.101702 1.809647 1.815307 0.000000 4.3091329 0.6698390 0.5840448 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1266 NPtTot= 161118 NUsed= 170253 NTot= 170285 NSgBfM= 199 199 199 199 199 NAtAll= 20 20. 1 open 1 1 1 -460.748060508075 -460.774647520845 -0.026587012770 -460.805667828804 -0.031020307959 -460.535433075911 0.270234752893 -460.840876416537 -0.305443340626 -460.851065161153 -0.010188744616 -460.853859717435 -0.002794556282 -460.854326808863 -0.000467091429 -460.854338888631 -0.000012079767 -460.854355667086 -0.000016778455 -460.854357375190 -0.000001708104 -460.854357757274 -0.000000382084 -460.854357776988 -0.000000019714 -460.854357788640 -0.000000011652 -460.854357791214 -0.000000002574 -460.854357791632 -0.000000000418 -460.854357791689 -0.000000000057 -460.854357791700 -0.000000000011 -460.854357791704 -0.000000000004 -460.854357792 19 0.3230e-08 2.0102 0.7552 4.562094906570e+02 -2.061001293482e+03 6.430776454348e+02 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 170060 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=208227995. IEnd= 320646 IEndB= 320646 NGot= 2147483648 MDV= 1945204765 LenX= 1945204765 LenY= 1945164324 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 0.7552 alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.991953 -18.918354 -10.121655 -10.077162 -10.074868 -10.064451 -10.049152 -10.047721 -10.044447 -10.039392 -1.048719 -0.968254 -0.827391 -0.746562 -0.725746 -0.687850 -0.625474 -0.596299 -0.557057 -0.519313 -0.502473 -0.463904 -0.461557 -0.456627 -0.438378 -0.428862 -0.416052 -0.398807 -0.377483 -0.371734 -0.353724 -0.329867 -0.323948 -0.315453 -0.273619 -0.260248 -0.233025 -0.079408 -0.065568 0.036963 0.049044 0.061980 0.062083 0.075155 0.077608 0.105082 0.114590 0.123239 0.131385 0.133401 0.136162 0.168124 0.182644 0.197563 0.226016 0.244121 0.266389 0.289710 0.304707 0.350750 0.367770 0.382308 0.394582 0.408300 0.413704 0.426919 0.431534 0.439274 0.466303 0.467971 0.491006 0.494913 0.534597 0.546901 0.554919 0.564621 0.577786 0.583232 0.588735 0.593804 0.619149 0.626553 0.628105 0.637676 0.642938 0.651126 0.653950 0.669923 0.671314 0.691815 0.696793 0.730464 0.764435 0.785240 0.818957 0.870877 0.921321 0.927964 0.960889 0.968695 1.023679 1.029754 1.086548 1.134425 1.145556 1.174268 1.179661 1.190685 1.213905 1.215099 1.243529 1.243948 1.319267 1.387251 1.407494 1.418897 1.426728 1.486153 1.489890 1.497479 1.544935 1.586139 1.614810 1.638667 1.649342 1.673932 1.674867 1.687879 1.692887 1.697840 1.721199 1.724497 1.733856 1.749343 1.761929 1.777328 1.802275 1.807538 1.826194 1.864916 1.870005 1.922122 1.926505 1.962263 1.983205 2.015106 2.031987 2.071262 2.073218 2.086272 2.114670 2.121673 2.147376 2.160199 2.181426 2.245220 2.269614 2.288386 2.291686 2.297455 2.334580 2.372175 2.410510 2.430799 2.515534 2.542477 2.562975 2.578200 2.627180 2.672021 2.695326 2.758219 2.769030 2.782411 2.791663 2.815774 2.825424 2.871147 2.890783 2.917635 2.981895 3.002946 3.022360 3.111093 3.172417 3.268037 3.335555 3.411519 3.601549 3.723157 28.765271 28.772938 15.759678 15.760662 15.761738 15.765440 15.763326 15.764918 15.762510 15.763686 2.831089 2.740183 1.676350 1.832110 1.752801 1.756818 1.851924 1.511727 1.650200 1.536542 1.546857 1.477635 1.541456 1.726355 1.087361 1.304534 1.248246 1.525809 1.091687 1.722717 1.549336 1.508450 1.986429 1.924919 1.192954 2.073380 1.714587 1.548036 1.519577 1.091454 1.582252 1.652079 1.097035 1.085067 1.157723 1.030691 0.905054 0.864927 1.058488 1.142366 1.449282 1.595070 2.140854 2.018240 1.556088 1.535779 1.690219 1.854879 1.959087 2.140189 1.636266 1.483533 1.804154 1.680861 1.853301 2.062796 1.574200 1.996320 1.701653 2.271400 1.862466 1.838043 2.660737 2.018238 1.925294 2.108795 1.958416 2.533865 2.615689 2.448988 2.324492 2.077377 2.371091 2.291443 2.366089 2.057419 2.372553 2.623585 2.081210 2.798183 2.338456 2.835668 2.515371 2.602212 2.225844 2.485831 2.486687 3.145743 2.848354 3.162777 2.816608 2.351967 2.670811 2.357570 2.246397 2.480222 2.287061 2.189031 2.413803 2.740865 2.704377 2.386773 2.909524 3.002774 2.596261 2.677389 2.283246 3.160953 2.239496 2.368890 2.925042 3.302001 3.116831 3.249438 2.461050 2.592839 2.966897 3.015504 2.636417 2.977992 3.123239 2.640453 3.065612 2.925153 2.787781 2.921288 3.238354 2.956043 3.263975 2.998515 3.127785 3.127883 2.923067 3.518767 3.266451 3.134670 3.310488 3.405079 3.334441 3.449611 3.687535 3.596594 3.474904 3.471749 3.850958 3.815294 3.562640 3.443725 3.642417 3.457760 3.629900 3.711530 4.083953 3.747626 3.880271 4.387303 4.527276 4.399674 4.773064 4.566623 4.624095 4.416942 4.639788 4.452485 4.545457 4.778174 4.629798 4.746599 4.495875 4.755043 4.738019 4.888426 4.694039 4.898285 4.960213 5.256898 5.429684 5.399622 5.580002 5.774528 beta 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.986055 -18.916951 -10.119033 -10.077305 -10.075058 -10.059572 -10.047261 -10.046659 -10.043575 -10.040109 -1.039803 -0.965902 -0.821520 -0.739812 -0.723464 -0.685912 -0.621209 -0.592694 -0.553131 -0.516682 -0.500449 -0.458530 -0.454548 -0.449117 -0.428406 -0.426827 -0.414983 -0.397342 -0.370564 -0.367163 -0.351956 -0.321081 -0.314470 -0.312949 -0.266688 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2.03690 2.07704 2.07873 2.09003 2.11924 2.12936 2.16193 2.17233 2.18436 2.25216 2.27996 2.29337 2.29580 2.30241 2.33949 2.37726 2.41854 2.44172 2.52824 2.54954 2.56860 2.58475 2.63116 2.67759 2.69924 2.77121 2.77545 2.78765 2.79894 2.82152 2.83111 2.87634 2.89512 2.92159 2.99431 3.01302 3.02622 3.11658 3.17777 3.27116 3.34219 3.41871 3.60984 3.72513 Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H H H H C H H O H O C H H H -0.074324 0.021866 0.044633 0.225777 -0.020570 0.035432 0.048403 0.061220 0.064704 0.059131 0.253705 0.089303 0.089561 -0.288075 0.219855 -0.242051 0.133171 0.087930 0.094863 0.095466 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 14 16 17 C C C C C C C O O C -0.074324 0.070270 0.105853 0.225777 0.044134 0.094563 0.432569 -0.068221 -0.242051 0.411430 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H H H H C H H O H O C H H H 0.330417 -0.065800 0.166420 0.167967 0.055632 0.015179 0.000563 -0.008508 -0.003871 -0.002163 -0.027985 0.052953 0.052366 0.056891 -0.001535 0.194419 -0.012038 -0.000250 0.014813 0.014530 1.00000 -5.82266309e+00 -2.34089132e+00 -1.73172261e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -14.7997 -5.9500 -0.4402 15.9571 5.1446 -14.6875 -53.7971 35.8796 -0.8857 -9.4937 26.2579 6.4259 -32.6838 35.8796 -0.8857 -9.4937 137.9094 104.5864 -44.4760 -45.3413 -104.1867 1.8595 131.4797 84.5291 14.6317 31.8646 -1363.9825 -1294.2258 -242.0186 21.8080 37.9233 -62.2388 70.3839 143.5301 261.1555 92.0606 -442.5437 -369.0495 -69.0350 -112.8033 -283.2651 0 -460.8543578 0.755188 0. 0.750018 3.23E-9 1.425E-5 19.522129,4.7774725,-24.2996015,26.6755889,-0.6584995,-7.0582991 C01 [X(C8H10O2)] -1.1756537 0.6323736 -0.6562422 0.000014583 0.000001947 0.000004860 -0.000021544 -0.000013322 -0.000011381 0.000009747 -0.000007158 -0.000018705 -0.000005466 -0.000004274 0.000007691 -0.000008956 -0.000007589 0.000006111 -0.000001907 0.000019040 0.000007110 0.000005990 -0.000001212 -0.000010630 0.000006838 -0.000011934 -0.000022883 0.000003306 0.000007170 0.000009842 -0.000007160 0.000010394 0.000024377 0.000014453 -0.000026675 0.000032532 -0.000022334 0.000014120 0.000010826 -0.000011358 0.000016003 0.000024029 -0.000034507 0.000015106 -0.000009540 0.000008397 0.000017808 0.000011331 0.000017382 -0.000004601 -0.000032779 0.000008515 -0.000009016 0.000000177 0.000008112 -0.000009621 -0.000018115 -0.000000068 -0.000002537 -0.000007932 0.000015977 -0.000003650 -0.000006922 128.0844 AuxInfo=1/0/N:1;2;3;4;5;6;11;17;14;16;7;8;9;10;12;13;15;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0C0H0H0O0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-3.2819,-2.6719,.4705;-1.9331,-2.7003,.9197;-1.1107,-1.6119,.7101;-1.6226,-.4503,.0356;-2.9767,-.4098,-.4206;-3.7819,-1.509,-.1999;-1.5601,-3.5911,1.4308;-.0688,-1.5997,1.0426;-3.3688,.4718,-.9323;-4.8221,-1.4979,-.5413;-4.198,-3.8262,.6811;-4.5947,-4.1336,-.3175;-5.0981,-3.4517,1.2266;-3.5703,-4.8841,1.3519;-4.2269,-5.5995,1.465;-.7532,.5348,-.1139;-1.1127,1.7725,-.786;-.2039,2.3867,-.7523;-1.4001,1.5564,-1.8275;-1.9364,2.2641,-.2441; Gaussian 09 GINC-HCN156 AMRJ.CORREO.UGR.ES opt freq AM64L-G09RevB.01 UTPSSTPSS SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UTPSSTPSS/SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.0844 AuxInfo=1/0/N:1;2;3;4;5;6;11;17;14;16;7;8;9;10;12;13;15;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0C0H0H0O0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-3.2819,-2.6719,.4705;-1.9331,-2.7003,.9197;-1.1107,-1.6119,.7101;-1.6226,-.4503,.0356;-2.9767,-.4098,-.4206;-3.7819,-1.509,-.1999;-1.5601,-3.5911,1.4308;-.0688,-1.5997,1.0426;-3.3688,.4718,-.9323;-4.8221,-1.4979,-.5413;-4.198,-3.8262,.6811;-4.5947,-4.1336,-.3175;-5.0981,-3.4517,1.2266;-3.5703,-4.8841,1.3519;-4.2269,-5.5995,1.465;-.7532,.5348,-.1139;-1.1127,1.7725,-.786;-.2039,2.3867,-.7523;-1.4001,1.5564,-1.8275;-1.9364,2.2641,-.2441; opt freq Redundant internal coordinates taken from checkpoint file: 1 2 C C C C C C H H H H C H H O H O C H H H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -3.281918 -1.933072 -1.110702 -1.62257 -2.976737 -3.78186 -1.560103 -0.068771 -3.368764 -4.822076 -4.197996 -4.594655 -5.098146 -3.570305 -4.226855 -0.753171 -1.112684 -0.203882 -1.400108 -1.936366 -2.671898 -2.700308 -1.611857 -0.450319 -0.409807 -1.509041 -3.591066 -1.599673 0.471826 -1.497934 -3.826238 -4.133626 -3.451691 -4.88406 -5.599456 0.534784 1.772496 2.386712 1.556442 2.264088 0.470502 0.919663 0.710069 0.035573 -0.42063 -0.199923 1.430844 1.042628 -0.93234 -0.54125 0.681144 -0.317516 1.226605 1.351885 1.464997 -0.113875 -0.78599 -0.752329 -1.827464 -0.244112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 1 1 1 1 12 1 1 16 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 0 1 1 0 1 0 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /usr/local/apps/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 14 16 17 17 17 2 6 11 3 7 4 8 5 16 6 9 10 12 13 14 15 17 18 19 20 1.4219 1.4324 1.4886 1.3802 1.0926 1.4374 1.0938 1.4295 1.3224 1.3803 1.0922 1.0948 1.1177 1.1172 1.401 0.9776 1.4536 1.0974 1.1018 1.1017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 12 12 13 11 4 16 16 16 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 14 16 17 17 17 17 17 17 6 11 11 3 7 7 4 8 8 5 16 16 6 9 9 5 10 10 12 13 14 13 14 14 15 17 18 19 20 19 20 20 119.6803 121.5707 118.749 120.0978 119.2004 120.7017 119.7586 122.019 118.2224 120.6629 114.8912 124.4459 118.6168 120.8255 120.5577 121.1836 119.0634 119.753 107.7721 107.7549 112.1798 104.0351 112.2796 112.3568 107.8808 121.5992 104.9259 109.5493 109.7204 110.7799 110.7517 110.9399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 6 6 11 11 2 2 11 11 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 16 16 3 5 4 4 9 9 1 12 13 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 11 11 11 16 16 16 2 2 2 2 6 6 6 6 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 16 16 6 6 6 6 14 14 14 17 17 17 3 7 3 7 5 10 5 10 12 13 14 12 13 14 4 8 4 8 5 16 5 16 6 9 6 9 17 17 1 10 1 10 15 15 15 18 19 20 0.0062 179.9544 -179.8975 0.0507 0.0284 -179.9823 179.9348 -0.0759 -123.9925 124.2895 0.1057 56.1029 -55.615 -179.7988 -0.0378 179.9717 -179.9853 0.0243 0.0371 -179.9853 -179.9721 0.0054 -0.0032 179.9258 -179.9785 -0.0495 179.4448 -0.5786 -0.0291 179.9817 -179.9583 0.0525 179.3797 -59.0699 57.7953 179.7876 -61.2471 60.7692 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00117 0.00341 0.00424 0.01229 0.01403 0.01677 0.01907 0.02059 0.02160 0.02262 0.02482 0.02621 0.03150 0.05109 0.05701 0.08006 0.08114 0.09950 0.10350 0.11078 0.11098 0.12098 0.12160 0.12523 0.15346 0.15851 0.18004 0.18041 0.18333 0.18766 0.19138 0.20505 0.22834 0.26614 0.29685 0.30141 0.30531 0.31853 0.32879 0.34010 0.34329 0.34980 0.35237 0.35596 0.35910 0.36179 0.36219 0.37530 0.40013 0.40956 0.43533 0.48255 0.51972 0.55086 Angle between quadratic step and forces= 72.11 degrees. 1 2 0.00035366 0.00000014 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.68709 2.70676 2.81314 2.60820 2.06479 2.71630 2.06695 2.70140 2.49888 2.60840 2.06388 2.06895 2.11206 2.11116 2.64756 1.84734 2.74688 2.07381 2.08210 2.08191 2.08881 2.12181 2.07256 2.09610 2.08044 2.10664 2.09018 2.12963 2.06337 2.10597 2.00523 2.17199 2.07025 2.10880 2.10413 2.11505 2.07805 2.09008 1.88098 1.88068 1.95791 1.81575 1.95965 1.96100 1.88288 2.12231 1.83130 1.91200 1.91498 1.93347 1.93298 1.93627 0.00011 3.14080 -3.13980 0.00089 0.00050 -3.14128 3.14045 -0.00132 -2.16408 2.16926 0.00184 0.97918 -0.97066 -3.13808 -0.00066 3.14110 -3.14134 0.00042 0.00065 -3.14134 -3.14111 0.00010 -0.00006 3.14030 -3.14122 -0.00086 3.13190 -0.01010 -0.00051 3.14127 -3.14086 0.00092 3.13077 -1.03096 1.00872 3.13789 -1.06896 1.06062 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00003 0.00005 -0.00012 -0.00004 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00007 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00003 -0.00005 0.00000 -0.00002 -0.00007 0.00007 0.00007 0.00011 0.00005 0.00001 -0.00006 0.00011 -0.00004 -0.00001 0.00000 -0.00012 -0.00013 -0.00010 -0.00011 0.00012 0.00008 0.00010 0.00006 -0.00010 0.00001 -0.00006 -0.00008 0.00003 -0.00004 0.00003 -0.00002 0.00004 -0.00001 0.00007 0.00022 0.00011 0.00027 -0.00007 -0.00001 -0.00024 -0.00017 0.00013 0.00028 -0.00002 0.00002 -0.00009 -0.00005 0.00007 0.00004 0.00004 -0.00118 -0.00124 -0.00122 -0.00004 0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00003 0.00005 -0.00012 -0.00004 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00007 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00003 -0.00005 0.00000 -0.00002 -0.00007 0.00007 0.00007 0.00011 0.00005 0.00001 -0.00006 0.00011 -0.00004 -0.00001 0.00000 -0.00012 -0.00013 -0.00010 -0.00011 0.00012 0.00008 0.00010 0.00006 -0.00010 0.00001 -0.00006 -0.00008 0.00003 -0.00004 0.00003 -0.00002 0.00004 -0.00001 0.00007 0.00022 0.00011 0.00027 -0.00007 -0.00001 -0.00024 -0.00017 0.00013 0.00028 -0.00002 0.00002 -0.00009 -0.00005 0.00007 0.00004 0.00004 -0.00118 -0.00124 -0.00122 2.68705 2.70679 2.81317 2.60822 2.06478 2.71629 2.06695 2.70141 2.49891 2.60839 2.06388 2.06895 2.11209 2.11120 2.64743 1.84730 2.74685 2.07381 2.08210 2.08190 2.08881 2.12180 2.07257 2.09611 2.08051 2.10657 2.09019 2.12964 2.06336 2.10596 2.00521 2.17202 2.07026 2.10876 2.10416 2.11505 2.07802 2.09011 1.88093 1.88067 1.95789 1.81568 1.95971 1.96106 1.88298 2.12236 1.83131 1.91194 1.91509 1.93343 1.93297 1.93626 -0.00001 3.14067 -3.13991 0.00078 0.00061 -3.14121 3.14055 -0.00127 -2.16417 2.16927 0.00178 0.97910 -0.97064 -3.13812 -0.00063 3.14108 -3.14130 0.00041 0.00072 -3.14111 -3.14099 0.00036 -0.00013 3.14029 -3.14146 -0.00104 3.13203 -0.00981 -0.00053 3.14129 -3.14095 0.00087 3.13083 -1.03093 1.00875 3.13671 -1.07021 1.05941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001856 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.752431e-08 SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 20 20 20 1.00e+00 50 F IExCor= 2523 DFT=T Ex=TPSS Corr=TPSS ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.421949 0.000000 2.428015 1.380198 0.000000 2.806780 2.437309 1.437402 0.000000 2.450369 2.851669 2.491082 1.429521 0.000000 1.432358 2.467916 2.823781 2.416378 1.380308 0.000000 2.175264 1.092640 2.153775 3.437292 3.944010 3.454046 0.000000 3.435303 2.168441 1.093784 2.179327 3.466002 3.916526 2.518021 0.000000 3.443619 3.943800 3.483976 2.199182 1.092158 2.151957 5.036168 4.368245 0.000000 2.184930 3.453450 3.918300 3.415708 2.145657 1.094841 4.348658 5.011280 2.478915 0.000000 1.488647 2.540569 3.799435 4.294928 3.791752 2.513732 2.752424 4.705185 4.665224 2.702725 0.000000 2.116814 3.266349 4.421898 4.746021 4.061418 2.750075 3.543958 5.362326 4.805310 2.654929 1.117653 0.000000 2.116236 3.267489 4.421709 4.744093 4.057933 2.746176 3.546673 5.362689 4.800603 2.649281 1.117176 1.761490 0.000000 2.398680 2.763353 4.143536 5.018407 4.849028 3.720701 2.391439 4.810777 5.826132 4.076364 1.401027 2.097461 2.098017 0.000000 3.233036 3.736829 5.116764 5.944675 5.661346 4.438634 3.338617 5.785008 6.583617 4.604541 1.938959 2.336940 2.329994 0.977570 0.000000 4.125393 3.595301 2.326968 1.322353 2.435282 3.654803 4.478832 2.522263 2.741382 4.568433 5.614035 6.049175 6.047121 6.280809 7.224141 0.000000 5.102645 4.856775 3.700276 2.424017 2.893204 4.270417 5.820853 3.975566 2.608267 4.951283 6.558769 6.872108 6.872159 7.410813 8.313283 1.453588 0.000000 6.046417 5.627027 4.353101 3.268365 3.952122 5.318268 6.506874 4.373945 3.703467 6.038439 7.523865 7.872913 7.871274 8.283999 9.213019 2.034448 1.097413 0.000000 5.167274 5.094181 4.069514 2.747269 2.886360 4.209373 6.094178 4.468887 2.419348 4.763762 6.564643 6.697906 6.934279 7.503205 8.368851 2.097308 1.101799 1.810033 0.000000 5.165766 5.098981 4.076166 2.746761 2.874586 4.200512 6.101629 4.480208 2.395334 4.750623 6.562251 6.928393 6.695520 7.504198 8.366763 2.099382 1.101702 1.809647 1.815307 0.000000 4.3091329 0.6698390 0.5840448 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 190 RedAO= T NBF= 190 NBsUse= 190 1.00D-06 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 1266 NPtTot= 161118 NUsed= 170253 NTot= 170285 NSgBfM= 199 199 199 199 199 NAtAll= 20 20. 1 open 1 1 1 -460.854357791708 -460.854357792 1 0.6052e-08 2.0102 0.7552 4.562094923935e+02 -2.061001293900e+03 6.430776441167e+02 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 170060 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=208227995. IEnd= 320646 IEndB= 320646 NGot= 2147483648 MDV= 1945204765 LenX= 1945204765 LenY= 1945164324 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 0.7552 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Forming Gx(P) for the SCF density, NAtomX= 20. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2147483384. G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3507 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFDir/FoFCou used for L=0 through L=2. Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2147483444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=202841204. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5. 60 vectors produced by pass 0 Test12= 1.78D-14 1.59D-09 XBig12= 3.59D+03 5.53D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.78D-14 1.59D-09 XBig12= 2.77D+02 2.64D+00. 60 vectors produced by pass 2 Test12= 1.78D-14 1.59D-09 XBig12= 5.40D+00 5.56D-01. 60 vectors produced by pass 3 Test12= 1.78D-14 1.59D-09 XBig12= 4.59D-02 3.18D-02. 60 vectors produced by pass 4 Test12= 1.78D-14 1.59D-09 XBig12= 2.20D-04 1.51D-03. 60 vectors produced by pass 5 Test12= 1.78D-14 1.59D-09 XBig12= 1.15D-06 1.28D-04. 26 vectors produced by pass 6 Test12= 1.78D-14 1.59D-09 XBig12= 2.58D-09 4.45D-06. 4 vectors produced by pass 7 Test12= 1.78D-14 1.59D-09 XBig12= 4.36D-12 1.56D-07. 2 vectors produced by pass 8 Test12= 1.78D-14 1.59D-09 XBig12= 1.22D-14 8.30D-09. 1 vectors produced by pass 9 Test12= 1.78D-14 1.59D-09 XBig12= 1.54D-16 1.61D-09. Inverted reduced A of dimension 393 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.991953 -18.918355 -10.121655 -10.077162 -10.074868 -10.064451 -10.049152 -10.047721 -10.044447 -10.039392 -1.048719 -0.968255 -0.827391 -0.746562 -0.725746 -0.687850 -0.625474 -0.596299 -0.557057 -0.519313 -0.502473 -0.463904 -0.461557 -0.456627 -0.438378 -0.428862 -0.416052 -0.398807 -0.377483 -0.371734 -0.353724 -0.329867 -0.323948 -0.315453 -0.273619 -0.260248 -0.233025 -0.079408 -0.065568 0.036963 0.049044 0.061980 0.062083 0.075155 0.077608 0.105082 0.114590 0.123239 0.131385 0.133400 0.136161 0.168124 0.182644 0.197563 0.226016 0.244121 0.266389 0.289710 0.304707 0.350750 0.367770 0.382308 0.394582 0.408300 0.413704 0.426919 0.431534 0.439274 0.466303 0.467971 0.491006 0.494913 0.534597 0.546901 0.554919 0.564621 0.577786 0.583232 0.588735 0.593804 0.619149 0.626553 0.628105 0.637676 0.642938 0.651126 0.653950 0.669923 0.671314 0.691815 0.696793 0.730464 0.764435 0.785240 0.818957 0.870877 0.921321 0.927964 0.960889 0.968695 1.023679 1.029754 1.086548 1.134425 1.145556 1.174268 1.179661 1.190685 1.213905 1.215098 1.243529 1.243948 1.319267 1.387251 1.407494 1.418897 1.426728 1.486153 1.489890 1.497479 1.544935 1.586139 1.614810 1.638667 1.649342 1.673932 1.674867 1.687879 1.692887 1.697840 1.721199 1.724497 1.733856 1.749343 1.761929 1.777328 1.802274 1.807538 1.826194 1.864916 1.870005 1.922122 1.926505 1.962263 1.983205 2.015106 2.031987 2.071262 2.073218 2.086272 2.114670 2.121673 2.147376 2.160199 2.181426 2.245220 2.269614 2.288386 2.291686 2.297455 2.334580 2.372175 2.410510 2.430799 2.515534 2.542477 2.562975 2.578200 2.627180 2.672021 2.695326 2.758219 2.769030 2.782411 2.791664 2.815774 2.825424 2.871147 2.890782 2.917635 2.981896 3.002946 3.022360 3.111093 3.172417 3.268037 3.335556 3.411519 3.601549 3.723157 28.765271 28.772938 15.759678 15.760662 15.761738 15.765440 15.763326 15.764918 15.762510 15.763686 2.831089 2.740183 1.676350 1.832110 1.752801 1.756818 1.851924 1.511727 1.650200 1.536541 1.546857 1.477635 1.541456 1.726355 1.087361 1.304535 1.248246 1.525809 1.091687 1.722717 1.549336 1.508450 1.986430 1.924917 1.192955 2.073380 1.714586 1.548036 1.519577 1.091454 1.582250 1.652079 1.097035 1.085064 1.157726 1.030691 0.905054 0.864927 1.058488 1.142366 1.449282 1.595068 2.140855 2.018240 1.556088 1.535779 1.690219 1.854879 1.959087 2.140190 1.636267 1.483532 1.804154 1.680861 1.853301 2.062796 1.574200 1.996320 1.701653 2.271400 1.862466 1.838043 2.660737 2.018238 1.925295 2.108794 1.958416 2.533865 2.615689 2.448988 2.324492 2.077377 2.371091 2.291443 2.366090 2.057419 2.372553 2.623586 2.081209 2.798183 2.338456 2.835668 2.515371 2.602212 2.225844 2.485831 2.486688 3.145743 2.848354 3.162777 2.816608 2.351966 2.670811 2.357570 2.246397 2.480222 2.287061 2.189031 2.413806 2.740861 2.704377 2.386773 2.909523 3.002774 2.596261 2.677389 2.283246 3.160953 2.239497 2.368889 2.925042 3.302001 3.116831 3.249439 2.461050 2.592839 2.966897 3.015504 2.636417 2.977992 3.123240 2.640453 3.065612 2.925153 2.787781 2.921288 3.238354 2.956043 3.263975 2.998515 3.127785 3.127883 2.923067 3.518767 3.266451 3.134670 3.310488 3.405079 3.334441 3.449611 3.687535 3.596595 3.474904 3.471749 3.850958 3.815294 3.562640 3.443725 3.642417 3.457760 3.629900 3.711530 4.083953 3.747626 3.880271 4.387303 4.527276 4.399674 4.773064 4.566623 4.624095 4.416942 4.639788 4.452485 4.545457 4.778174 4.629798 4.746599 4.495875 4.755043 4.738019 4.888426 4.694039 4.898285 4.960213 5.256898 5.429684 5.399622 5.580002 5.774528 beta 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.986055 -18.916952 -10.119033 -10.077306 -10.075058 -10.059572 -10.047261 -10.046659 -10.043575 -10.040109 -1.039803 -0.965903 -0.821520 -0.739812 -0.723464 -0.685912 -0.621209 -0.592694 -0.553131 -0.516682 -0.500450 -0.458530 -0.454548 -0.449117 -0.428406 -0.426827 -0.414983 -0.397342 -0.370564 -0.367163 -0.351956 -0.321081 -0.314470 -0.312949 -0.266688 -0.248733 -0.209513 -0.062260 -0.050634 0.038195 0.051581 0.063351 0.075803 0.076714 0.079464 0.106703 0.115803 0.125140 0.133004 0.138453 0.140752 0.171287 0.189052 0.201967 0.230847 0.248450 0.272135 0.293781 0.309563 0.357337 0.369750 0.384837 0.398303 0.415903 0.417526 0.429255 0.437543 0.443672 0.471506 0.476058 0.495895 0.497747 0.538720 0.553109 0.562240 0.567279 0.586817 0.588026 0.593863 0.597592 0.620632 0.630033 0.634461 0.639014 0.645276 0.654676 0.658858 0.672350 0.678904 0.694945 0.701360 0.733331 0.768227 0.790098 0.823346 0.874203 0.927147 0.940094 0.963483 0.976983 1.026247 1.031728 1.090024 1.144584 1.151363 1.178635 1.186392 1.196009 1.218229 1.220976 1.247622 1.253137 1.321390 1.389785 1.416896 1.422086 1.428851 1.490002 1.492345 1.507460 1.548544 1.591092 1.619515 1.643821 1.655057 1.680167 1.684893 1.692097 1.700541 1.705957 1.726367 1.731334 1.736850 1.753326 1.770884 1.781220 1.807176 1.813083 1.835051 1.868654 1.874453 1.923401 1.931000 1.966772 1.986091 2.019788 2.036898 2.077036 2.078731 2.090032 2.119243 2.129359 2.161927 2.172334 2.184355 2.252162 2.279962 2.293370 2.295796 2.302406 2.339485 2.377256 2.418543 2.441717 2.528241 2.549541 2.568604 2.584755 2.631160 2.677587 2.699235 2.771214 2.775451 2.787653 2.798940 2.821524 2.831113 2.876336 2.895121 2.921595 2.994307 3.013017 3.026215 3.116578 3.177771 3.271163 3.342189 3.418714 3.609840 3.725128 28.770839 28.774279 15.762699 15.760642 15.761554 15.770778 15.765180 15.766534 15.763653 15.762806 2.799690 2.734419 1.672954 1.821448 1.756449 1.754030 1.863354 1.508703 1.632733 1.539999 1.544312 1.549044 1.715275 1.358552 1.094806 1.296180 1.249423 1.512726 1.728181 1.112470 1.550125 1.997790 1.522498 1.930559 1.162905 2.139281 1.632457 1.406033 1.619324 1.091779 1.504229 1.117884 1.575879 1.068542 1.192289 1.027670 0.891077 0.870414 1.040649 1.430571 1.194473 1.545029 2.190619 1.990629 1.544678 1.518504 1.701323 1.834897 1.924627 2.157462 1.636807 1.509944 1.827735 1.631923 1.838284 2.099826 1.614856 1.987739 2.274023 1.723073 1.873842 1.848132 2.653479 2.033556 1.938191 2.090929 2.527146 1.983847 2.642905 2.461320 2.322759 2.358420 2.098136 2.288510 2.369394 2.059321 2.370996 2.644097 2.062341 2.829807 2.369257 2.854006 2.509446 2.627798 2.235414 2.495795 2.507554 3.166803 2.835675 3.165872 2.763366 2.397186 2.674654 2.338175 2.260245 2.479715 2.286236 2.189400 2.796698 2.405163 2.701610 2.366127 2.907380 2.997668 2.594365 2.677398 2.287375 3.153689 2.195453 2.412843 2.929514 3.285581 3.123579 3.256071 2.462781 2.573141 2.944503 3.015831 2.657689 2.984214 3.144561 2.645460 3.080797 2.936327 2.785646 2.915554 3.224140 2.954477 3.264070 2.995167 3.130889 3.130339 2.922130 3.528313 3.270597 3.137748 3.312688 3.418258 3.295026 3.466050 3.686917 3.631988 3.475671 3.477912 3.844159 3.814408 3.561556 3.445526 3.632240 3.461085 3.612945 3.683667 4.125815 3.752845 3.881707 4.385337 4.529636 4.406325 4.764804 4.568173 4.626029 4.432282 4.636899 4.448361 4.538621 4.775782 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1.73133 1.73685 1.75333 1.77088 1.78122 1.80718 1.81308 1.83505 1.86865 1.87445 1.92340 1.93100 1.96677 1.98609 2.01979 2.03690 2.07704 2.07873 2.09003 2.11924 2.12936 2.16193 2.17233 2.18436 2.25216 2.27996 2.29337 2.29580 2.30241 2.33949 2.37726 2.41854 2.44172 2.52824 2.54954 2.56860 2.58475 2.63116 2.67759 2.69924 2.77121 2.77545 2.78765 2.79894 2.82152 2.83111 2.87634 2.89512 2.92159 2.99431 3.01302 3.02621 3.11658 3.17777 3.27116 3.34219 3.41871 3.60984 3.72513 Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H H H H C H H O H O C H H H -0.074324 0.021867 0.044633 0.225777 -0.020569 0.035432 0.048403 0.061220 0.064704 0.059131 0.253705 0.089303 0.089561 -0.288076 0.219855 -0.242051 0.133172 0.087930 0.094862 0.095466 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 14 16 17 C C C C C C C O O C -0.074324 0.070270 0.105853 0.225777 0.044134 0.094562 0.432569 -0.068222 -0.242051 0.411430 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H H H H C H H O H O C H H H 0.330417 -0.065800 0.166420 0.167967 0.055632 0.015179 0.000563 -0.008508 -0.003871 -0.002163 -0.027984 0.052953 0.052366 0.056891 -0.001535 0.194419 -0.012038 -0.000250 0.014813 0.014530 1.00000 -5.82265979e+00 -2.34088398e+00 -1.73174404e-01 1.78227030e+02 9.90006284e+01 2.76903961e+02 -6.86775334e+00 -6.09672902e+01 8.96402472e+01 -24.1954 -16.3478 -0.0007 0.0004 0.0006 14.0297 72.8139 97.4208 166.0180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 71.3074 96.0783 165.8828 171.3118 192.5649 233.9548 242.5323 302.6713 377.3741 387.6266 455.8016 485.9994 558.8995 599.6671 667.0320 713.1791 792.3612 810.8775 822.6244 920.5634 971.3055 980.7218 993.9938 1001.3688 1066.9609 1112.8233 1133.2837 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