Gaussian 09 GINC-KIMIK2127 EGARCIAP Opt freq EM64L-G09RevD.01 13-Mar-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 18 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p opt=calcfc freq=noraman b3lyp 6-31g(d) scrf=(solvent=ethanol,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 112.08500000000001 -1 1 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:-.2234,-3.1581,-.8063;.1154,-2.5749,.3499;-.5508,-2.827,1.2442;1.1531,-2.8272,.753;.0902,-1.0325,.2732;1.2533,-.2685,.1287;-1.1345,-.3467,.2315;1.2035,1.1216,-.0321;2.2203,-.7712,.1468;-1.1926,1.0375,.0789;-2.0578,-.9176,.3248;-.0198,1.801,-.054;2.1287,1.6866,-.1391;-2.1586,1.5413,.0649;-.0865,3.3058,-.1896;-.8631,3.6127,-.9006;-.3261,3.7856,.7694;.8674,3.7211,-.5327; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23209.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p opt=calcfc freq=noraman b3lyp 6-31g(d) scrf=(solvent=ethanol,pcm) n 1/10=4,14=-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=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=2,72=4,74=-5,124=31,140=1/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/10=4,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=4,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=4/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=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 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 2 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 1.3386 1.1433 1.1414 1.5445 1.399 1.4043 1.4003 1.09 1.3938 1.0896 1.3995 1.0893 1.4056 1.0896 1.5124 1.0968 1.0987 1.0954 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 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 115.5936 116.03 112.8332 101.8148 104.4553 104.6649 122.4703 120.2245 117.0869 121.6231 118.9471 119.4292 121.6393 118.729 119.6314 120.9871 119.7281 119.2846 120.997 119.831 119.1717 117.6558 121.5277 120.807 111.5747 111.4625 111.5251 106.8092 107.9036 107.3231 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 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 -101.1849 73.2892 132.475 -53.0509 25.855 -159.6709 175.4993 -4.7855 0.8617 -179.4231 -175.9714 4.2359 -1.2069 179.0004 0.0082 179.8255 -179.7057 0.1116 0.6896 -179.1137 -179.5196 0.6772 -0.5553 178.3297 179.6266 -1.4884 0.2138 -178.6796 -179.9816 1.125 136.2562 -104.4293 15.5045 -44.8937 74.4208 -165.6454 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-06 94 108 0.10000e-02 0.10000e-05 F 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 153 RedAO= T EigKep= 4.35D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Berny optimization. local minimum Step number 15 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00231 0.01547 0.01697 0.01777 0.02040 0.02083 0.02369 0.02463 0.02667 0.02698 0.05936 0.06093 0.07750 0.10401 0.11592 0.11797 0.12155 0.12460 0.13013 0.14534 0.14869 0.15137 0.16044 0.17238 0.18489 0.19094 0.19463 0.20211 0.21494 0.22654 0.24783 0.29802 0.31154 0.32240 0.32968 0.33712 0.34510 0.34929 0.35312 0.35468 0.35620 0.41021 0.41463 0.46118 0.46278 0.47121 0.50192 -5.04057717e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.51322 2.16225 2.16233 2.93393 2.65080 2.63573 2.63487 2.06214 2.64477 2.05493 2.65765 2.05923 2.64543 2.05955 2.85846 2.07023 2.07632 2.07311 2.02503 2.02422 2.02926 1.75313 1.79642 1.79665 2.14042 2.08726 2.05550 2.11632 2.08049 2.08638 2.11610 2.03481 2.13227 2.11106 2.09188 2.08024 2.11312 2.09125 2.07881 2.05426 2.10667 2.12217 1.94554 1.94796 1.94725 1.87320 1.88242 1.86334 3.13212 -0.01275 0.89854 -2.24633 -0.91836 2.21995 3.13859 0.00012 0.00022 -3.13825 -3.13805 0.00022 0.00043 3.13869 0.00116 -3.13905 3.13962 -0.00059 -0.00247 3.13825 -3.14055 0.00017 -0.00308 3.12472 3.13713 -0.01825 0.00373 -3.12395 -3.13700 0.01851 2.91074 -1.27800 0.80504 -0.24519 1.84925 -2.35089 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 0.00001 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 0.00001 -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 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00038 -0.00039 -0.00038 -0.00038 -0.00039 -0.00038 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 0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00034 -0.00035 -0.00034 -0.00034 -0.00035 -0.00034 2.51322 2.16225 2.16233 2.93393 2.65079 2.63574 2.63487 2.06214 2.64477 2.05493 2.65765 2.05923 2.64544 2.05955 2.85846 2.07023 2.07632 2.07311 2.02503 2.02423 2.02926 1.75313 1.79643 1.79664 2.14043 2.08725 2.05550 2.11632 2.08049 2.08638 2.11610 2.03481 2.13227 2.11106 2.09188 2.08024 2.11313 2.09125 2.07881 2.05426 2.10668 2.12216 1.94555 1.94796 1.94725 1.87320 1.88242 1.86334 3.13210 -0.01278 0.89852 -2.24636 -0.91838 2.21993 3.13860 0.00012 0.00024 -3.13824 -3.13806 0.00020 0.00040 3.13867 0.00116 -3.13906 3.13963 -0.00059 -0.00246 3.13827 -3.14054 0.00019 -0.00310 3.12471 3.13713 -0.01826 0.00373 -3.12394 -3.13700 0.01852 2.91040 -1.27835 0.80470 -0.24552 1.84891 -2.35123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000617 0.000119 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.429185e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 2 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 1.3299 1.1442 1.1443 1.5526 1.4027 1.3948 1.3943 1.0912 1.3996 1.0874 1.4064 1.0897 1.3999 1.0899 1.5126 1.0955 1.0987 1.097 -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 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 116.0258 115.9794 116.268 100.4469 102.9275 102.9403 122.6372 119.5912 117.7713 121.2559 119.2031 119.5407 121.2437 116.5858 122.1702 120.9549 119.8561 119.189 121.0731 119.82 119.1069 117.7007 120.7033 121.5912 111.4715 111.6101 111.569 107.3267 107.8546 106.7613 -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 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 179.4572 -0.7307 51.4825 -128.7054 -52.6183 127.1937 179.8277 0.0067 0.0124 -179.8086 -179.7967 0.0126 0.0244 179.8338 0.0665 -179.8541 179.8868 -0.0338 -0.1416 179.8086 -179.9402 0.01 -0.1766 179.0332 179.7445 -1.0457 0.2135 -178.9889 -179.7371 1.0605 166.7732 -73.2243 46.1253 -14.0481 105.9544 -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 Grimme-D3 -0.0116391370 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Ethanol 24.852000 1.852593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:-.2234,-3.1581,-.8063;.1154,-2.5749,.3499;-.5508,-2.827,1.2442;1.1531,-2.8272,.753;.0902,-1.0325,.2732;1.2533,-.2685,.1287;-1.1345,-.3467,.2315;1.2035,1.1216,-.0321;2.2203,-.7712,.1468;-1.1926,1.0376,.0789;-2.0578,-.9176,.3248;-.0199,1.801,-.054;2.1287,1.6866,-.1391;-2.1586,1.5412,.0649;-.0865,3.3058,-.1896;-.8631,3.6127,-.9006;-.3261,3.7856,.7694;.8674,3.7211,-.5327; 0.000000 1.338606 0.000000 2.102698 1.143327 0.000000 2.106109 1.141410 1.773249 0.000000 2.404575 1.544516 2.138772 2.140320 0.000000 3.377075 2.581270 3.323453 2.635662 1.399032 0.000000 3.132273 2.557570 2.741982 3.414370 1.404279 2.391327 0.000000 4.577290 3.872201 4.505396 4.026470 2.443903 1.400333 2.773358 0.000000 3.546504 2.779385 3.620751 2.394506 2.149771 1.089992 3.382638 2.156144 0.000000 4.396173 3.851477 4.087157 4.570859 2.443004 2.773222 1.393829 2.400063 3.863165 0.000000 3.108747 2.733194 2.600499 3.760310 2.151747 3.379866 1.089557 3.862860 4.284350 2.152115 0.000000 5.019959 4.396540 4.835898 4.842236 2.854403 2.436660 2.436478 1.399459 3.416866 1.405608 3.418668 0.000000 5.426663 4.738403 5.428290 4.703438 3.423246 2.158819 3.862638 1.089346 2.476092 3.391089 4.952145 2.153268 0.000000 5.156338 4.711151 4.801849 5.524865 3.424135 3.862749 2.154264 3.389550 4.952712 1.089576 2.474554 2.157758 4.294620 0.000000 6.494708 5.908821 6.315315 6.327627 4.366460 3.830442 3.823133 2.541511 4.696445 2.537814 4.689097 1.512382 2.744321 2.733541 0.000000 6.801600 6.388064 6.794708 6.947798 4.885098 4.539026 4.126985 3.351172 5.461085 2.774777 4.842739 2.170289 3.638758 2.627068 1.096791 0.000000 7.121019 6.389601 6.633523 6.776288 4.861455 4.397897 4.244874 3.174723 5.257072 2.963021 5.031571 2.170387 3.355206 2.981900 1.098750 1.762724 0.000000 6.970475 6.401810 6.931549 6.679421 4.883586 4.062423 4.597609 2.668433 4.740554 3.437819 5.550569 2.168645 2.425876 3.776947 1.095439 1.772467 1.767488 0.000000 4.6104095 0.9457555 0.8311718 -10.16726 -10.16232 -10.16178 -10.15374 -0.85625 -0.82669 -0.74741 -0.71886 -0.66898 -0.58252 -0.58032 -0.53624 -0.45911 -0.44079 -0.42833 -0.40518 -0.39337 -0.37527 -0.36878 -0.34280 -0.33384 -0.31536 -0.30899 -0.28934 -0.22991 -0.21243 -0.12992 -0.12831 0.01950 0.02597 0.11577 0.13254 0.14931 0.15660 0.16223 0.18248 0.20368 0.20816 0.21486 0.22160 0.24993 0.29323 0.31093 0.35034 0.35548 0.36957 0.38601 0.50146 0.52661 0.53224 0.54012 0.56222 0.57864 0.58604 0.61394 0.61639 0.61922 0.64346 0.65801 0.66883 0.67191 0.71803 0.73568 0.74394 0.76413 0.77855 0.80907 0.81893 0.84543 0.85748 0.88469 0.88762 0.89691 0.90967 0.92304 0.94096 0.94809 0.96721 0.98898 1.02140 1.04439 1.08784 1.13960 1.14527 1.17259 1.18898 1.20192 1.21565 1.28611 1.30046 1.40259 1.44640 1.46438 1.46822 1.47998 1.49771 1.51183 1.54190 1.68101 1.76271 1.80632 1.82303 1.83997 1.84354 1.86791 1.90578 1.91294 1.93601 1.94891 2.00631 2.04493 2.09000 2.10168 2.12733 2.14709 2.16463 2.17815 2.22480 2.24807 2.29627 2.32872 2.33082 2.33989 2.37074 2.41275 2.44532 2.56994 2.60216 2.61407 2.67961 2.69248 2.77683 2.81510 2.84213 2.85779 2.92672 2.97786 3.10215 3.42441 3.78270 4.11035 4.13556 4.16653 4.25417 4.34414 4.36917 4.48970 4.74481 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C H H C C C C H C H C H H C H H H -0.805364 -0.000754 -0.034722 -0.030427 0.147889 -0.213512 -0.198612 -0.204830 0.108000 -0.200959 0.108999 0.157848 0.115386 0.115396 -0.532935 0.155932 0.158590 0.154075 -1.00000 0.5627 13.0633 2.4007 13.2940 -54.1776 -95.0759 -62.0443 -2.3895 -1.0927 -8.7846 16.2550 -24.6433 8.3883 -2.3895 -1.0927 -8.7846 -1.5514 142.2853 -3.0113 7.0387 5.5997 -2.0672 -0.0765 12.1484 25.8507 2.4946 -321.3565 -1929.6352 -119.0847 5.1914 -2.2092 -22.3098 -80.6316 0.9684 6.9388 -307.3487 -80.8733 -306.9401 1.5897 -8.9673 -2.6365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:-1.0798,-3.1912,.2112;.0882,-2.5735,.3633;.6148,-2.7353,1.3661;.9183,-2.8859,-.3597;.0708,-1.0272,.2254;1.2238,-.2417,.3717;-1.1286,-.3745,-.0587;1.1758,1.1454,.2383;2.1754,-.7285,.591;-1.1831,1.0174,-.1944;-2.0095,-1.0021,-.1708;-.0341,1.8034,-.0465;2.086,1.7333,.3542;-2.1323,1.5032,-.4197;-.0837,3.3103,-.1684;-1.026,3.6456,-.6154;.0057,3.7987,.8117;.7371,3.692,-.7882; 0.000000 1.329939 0.000000 2.100802 1.144216 0.000000 2.100308 1.144256 1.758795 0.000000 2.450888 1.552567 2.124747 2.124958 0.000000 3.745879 2.593695 2.752796 2.760504 1.402743 0.000000 2.830022 2.548433 3.262332 3.253882 1.394771 2.395060 0.000000 4.888191 3.876758 4.080006 4.083611 2.437505 1.394311 2.776402 0.000000 4.099440 2.795111 2.657723 2.671871 2.156892 1.091235 3.385837 2.152962 0.000000 4.229354 3.849964 4.444144 4.436133 2.434978 2.774648 1.399554 2.401663 3.865849 0.000000 2.408825 2.674895 3.500440 3.486621 2.117887 3.365481 1.087424 3.863321 4.262494 2.182173 0.000000 5.109318 4.397746 4.797476 4.795274 2.845535 2.437054 2.437401 1.406370 3.420350 1.399901 3.433375 0.000000 5.856026 4.747669 4.812147 4.817759 3.420212 2.155066 3.866065 1.089698 2.474817 3.391181 4.952857 2.158729 0.000000 4.852135 4.707844 5.357309 5.345513 3.416610 3.864481 2.159532 3.391856 4.955693 1.089866 2.520627 2.152176 4.294845 0.000000 6.588225 5.910274 6.276240 6.279596 4.358047 3.823264 3.831566 2.537384 4.689567 2.542899 4.722791 1.512631 2.732633 2.743217 0.000000 6.886750 6.393502 6.879977 6.819569 4.872896 4.598541 4.059712 3.439142 5.553143 2.666293 4.771330 2.168259 3.779052 2.419063 1.095517 0.000000 7.099098 6.388548 6.585692 6.847593 4.861829 4.242881 4.411277 2.955984 5.025153 3.187617 5.298456 2.172435 2.966929 3.369946 1.098742 1.767585 0.000000 7.188677 6.403387 6.779766 6.594318 4.872555 4.129822 4.533064 2.780467 4.848856 3.345556 5.473463 2.170629 2.638298 3.627648 1.097042 1.772181 1.762373 0.000000 4.7519805 0.9526773 0.8014568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 18 MxSgA2= 18. 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= 153 RedAO= T EigKep= 4.29D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 18 MxSgA2= 18. 1 Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Direct CPHF calculation. 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= 2952789679 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=75889004. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 6.95D-15 1.75D-09 XBig12= 1.35D-01 2.05D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.95D-15 1.75D-09 XBig12= 8.31D-03 2.01D-02. 51 vectors produced by pass 2 Test12= 6.95D-15 1.75D-09 XBig12= 1.03D-04 2.11D-03. 51 vectors produced by pass 3 Test12= 6.95D-15 1.75D-09 XBig12= 4.11D-07 9.08D-05. 51 vectors produced by pass 4 Test12= 6.95D-15 1.75D-09 XBig12= 5.44D-10 2.71D-06. 40 vectors produced by pass 5 Test12= 6.95D-15 1.75D-09 XBig12= 5.25D-13 8.99D-08. 1 vectors produced by pass 6 Test12= 6.95D-15 1.75D-09 XBig12= 6.01D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 296 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 155.050 1.294 182.472 -0.586 -1.514 78.760 2.21400283e-01 5.13951536e+00 9.44526066e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 1 1 6 6 6 6 1 6 1 6 1 1 6 1 1 1 0.000002656 0.000016671 0.000021639 0.000028543 0.000023002 0.000001896 -0.000024486 0.000005447 0.000030358 0.000023158 -0.000005290 0.000041616 -0.000008105 0.000039519 0.000019522 0.000004815 -0.000022210 0.000020994 -0.000019373 -0.000024767 -0.000015866 -0.000004126 0.000007816 0.000001067 -0.000003110 0.000006752 0.000031705 -0.000005145 -0.000003056 -0.000022327 0.000009876 -0.000010672 -0.000013356 0.000001500 -0.000019319 -0.000006471 -0.000003634 -0.000002723 0.000016414 0.000003783 -0.000003485 -0.000034870 -0.000002160 0.000002585 -0.000024317 0.000007567 -0.000009150 -0.000027309 -0.000009715 0.000001742 -0.000028158 -0.000002043 -0.000002863 -0.000012540 0.000041616 0.000017595 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -385.574979795386 -385.574981005120 -0.000001209734 -385.574981018794 -0.000000013674 -385.574981018979 -0.000000000185 -385.574981019215 -0.000000000236 -385.574981019210 0.000000000005 -385.574981019 6 3.819492597167e+02 -1.714683325313e+03 5.438553303028e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=75281231. IVT= 338635 IEndB= 338635 NGot= 2952790016 MDV= 2883049511 LenX= 2883049511 LenY= 2883025661 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT2544.100S 2024-03-13T17:21:24.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 5 6 7 8 10 12 15 O C C C C C C C C -0.805364 -0.065902 0.147889 -0.105512 -0.089613 -0.089444 -0.085563 0.157848 -0.064338 -1.00000 -10.16514 -10.16251 -10.15262 -10.15104 -0.86069 -0.82544 -0.74630 -0.71585 -0.66813 -0.58717 -0.57436 -0.53185 -0.45993 -0.43454 -0.42182 -0.40451 -0.39026 -0.37473 -0.37181 -0.36103 -0.31882 -0.31835 -0.30769 -0.28536 -0.22793 -0.20834 -0.13710 -0.13047 0.02127 0.02874 0.11834 0.13863 0.14541 0.15867 0.16443 0.18712 0.19745 0.20516 0.21273 0.24548 0.25088 0.28917 0.30117 0.34511 0.35656 0.37526 0.39441 0.50330 0.53254 0.53629 0.55965 0.57185 0.57830 0.58520 0.61306 0.61596 0.62242 0.64271 0.66377 0.67675 0.70345 0.71650 0.73196 0.74429 0.74928 0.76547 0.77739 0.82324 0.84883 0.85685 0.87089 0.88003 0.89052 0.91573 0.92784 0.93353 0.94876 0.97428 1.02078 1.02890 1.04145 1.12234 1.13238 1.15960 1.18905 1.21152 1.23289 1.25937 1.28669 1.29701 1.39907 1.43379 1.45567 1.47534 1.48099 1.50081 1.51275 1.54356 1.71116 1.76209 1.80408 1.82751 1.84481 1.84727 1.86665 1.89949 1.92199 1.93501 1.94506 2.00774 2.05274 2.06083 2.12172 2.13141 2.15181 2.15916 2.18430 2.21652 2.27009 2.30347 2.32432 2.33685 2.35612 2.37172 2.39333 2.45452 2.54460 2.59367 2.62480 2.65310 2.69993 2.78020 2.81748 2.85243 2.89278 2.94380 2.99805 3.12657 3.43097 3.90793 4.11082 4.13810 4.15317 4.24275 4.33110 4.36251 4.48490 4.74014 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C H H C C C C H C H C H H C H H H -0.794890 0.003420 -0.013292 -0.013149 0.115801 -0.202812 -0.208232 -0.203010 0.104827 -0.207296 0.102193 0.159471 0.113892 0.111452 -0.533371 0.153124 0.157341 0.154531 -1.00000 1.46863817e+00 5.00872438e+00 -4.00153695e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7329 12.7309 -1.0171 13.3058 -59.2181 -95.1199 -58.9135 -11.9758 1.4860 2.6816 11.8658 -24.0361 12.1703 -11.9758 1.4860 2.6816 18.9702 142.2531 -19.6270 44.6726 19.7541 -7.4522 4.2799 2.8918 -15.7169 -1.8876 -360.8611 -1948.3907 -101.0824 -59.6018 -15.0136 -172.3088 85.5452 -24.9985 59.3457 -360.5498 -81.7454 -276.9314 19.1696 2.1663 -13.6478 0 -385.574981 5.938E-9 6.52E-6 8.8218983,-17.8702462,9.0483479,-8.9036851,1.1048248,1.9936803 C01 [X(C8H9O1)] 1.2798217 5.0043495 -0.2012295 0.000004164 -0.000000602 0.000016020 0.000003160 0.000000879 0.000005749 0.000011464 0.000002454 0.000002187 -0.000000548 0.000000491 0.000000244 0.000005209 -0.000000217 0.000003788 0.000002094 0.000000616 -0.000008808 -0.000001961 -0.000000278 0.000008767 -0.000000070 0.000002283 -0.000010776 0.000004415 0.000002674 -0.000013206 -0.000003153 -0.000002261 0.000007687 -0.000000803 -0.000002700 0.000016749 -0.000000238 0.000000049 -0.000000423 0.000000662 0.000002250 -0.000017448 -0.000004867 -0.000002783 0.000013769 -0.000004425 -0.000000325 -0.000004802 -0.000007925 -0.000002006 0.000000357 0.000002155 0.000000524 -0.000007316 -0.000009332 -0.000001048 -0.000012539 112.08500000000001 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:-1.0798,-3.1912,.2112;.0882,-2.5735,.3633;.6148,-2.7353,1.3661;.9183,-2.8859,-.3597;.0708,-1.0272,.2254;1.2238,-.2417,.3717;-1.1286,-.3744,-.0587;1.1758,1.1454,.2383;2.1754,-.7285,.591;-1.1831,1.0174,-.1944;-2.0095,-1.0021,-.1708;-.0341,1.8034,-.0465;2.086,1.7333,.3542;-2.1323,1.5032,-.4197;-.0837,3.3103,-.1684;-1.026,3.6456,-.6154;.0057,3.7987,.8117;.7371,3.692,-.7882; Gaussian 09 GINC-KIMIK2127 EGARCIAP Opt freq EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1/rA:18nO1CHHC3C3C3C3HC3HC3HHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;/rC:-1.0798,-3.1912,.2112;.0882,-2.5735,.3633;.6148,-2.7353,1.3661;.9183,-2.8859,-.3597;.0708,-1.0272,.2254;1.2238,-.2417,.3717;-1.1286,-.3745,-.0587;1.1758,1.1454,.2383;2.1754,-.7285,.591;-1.1831,1.0174,-.1944;-2.0095,-1.0021,-.1708;-.0341,1.8034,-.0465;2.086,1.7333,.3542;-2.1323,1.5032,-.4197;-.0837,3.3103,-.1684;-1.026,3.6456,-.6154;.0057,3.7987,.8117;.7371,3.692,-.7882; Opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-23210.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 2 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 1.3299 1.1442 1.1443 1.5526 1.4027 1.3948 1.3943 1.0912 1.3996 1.0874 1.4064 1.0897 1.3999 1.0899 1.5126 1.0955 1.0987 1.097 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 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 116.0258 115.9794 116.268 100.4469 102.9275 102.9403 122.6372 119.5912 117.7713 121.2559 119.2031 119.5407 121.2437 116.5858 122.1702 120.9549 119.8561 119.189 121.0731 119.82 119.1069 117.7007 120.7033 121.5912 111.4715 111.6101 111.569 107.3267 107.8546 106.7613 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 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 179.4572 -0.7307 51.4825 -128.7054 -52.6183 127.1937 179.8277 0.0067 0.0124 -179.8086 -179.7967 0.0126 0.0244 179.8338 0.0665 -179.8541 179.8868 -0.0338 -0.1416 179.8086 -179.9402 0.01 -0.1766 179.0332 179.7445 -1.0457 0.2135 -178.9889 -179.7371 1.0605 166.7732 -73.2243 46.1253 -14.0481 105.9544 -134.6961 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. 0.00010 0.00231 0.01594 0.01644 0.01825 0.02036 0.02120 0.02469 0.02595 0.02744 0.02761 0.05949 0.06091 0.07682 0.10076 0.10602 0.11487 0.12100 0.12390 0.12913 0.14716 0.14868 0.15015 0.15312 0.18190 0.18390 0.18984 0.19443 0.19825 0.21393 0.22056 0.24312 0.29706 0.31167 0.32891 0.33257 0.33715 0.34480 0.34695 0.35188 0.35370 0.36391 0.40994 0.41615 0.46483 0.46731 0.48124 0.50355 Angle between quadratic step and forces= 85.72 degrees. 1 2 0.00011518 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.51322 2.16225 2.16233 2.93393 2.65080 2.63573 2.63487 2.06214 2.64477 2.05493 2.65765 2.05923 2.64543 2.05955 2.85846 2.07023 2.07632 2.07311 2.02503 2.02422 2.02926 1.75313 1.79642 1.79665 2.14042 2.08726 2.05550 2.11632 2.08049 2.08638 2.11610 2.03481 2.13227 2.11106 2.09188 2.08024 2.11312 2.09125 2.07881 2.05426 2.10667 2.12217 1.94554 1.94796 1.94725 1.87320 1.88242 1.86334 3.13212 -0.01275 0.89854 -2.24633 -0.91836 2.21995 3.13859 0.00012 0.00022 -3.13825 -3.13805 0.00022 0.00043 3.13869 0.00116 -3.13905 3.13962 -0.00059 -0.00247 3.13825 -3.14055 0.00017 -0.00308 3.12472 3.13713 -0.01825 0.00373 -3.12395 -3.13700 0.01851 2.91074 -1.27800 0.80504 -0.24519 1.84925 -2.35089 0.00000 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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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00033 -0.00034 -0.00033 -0.00033 -0.00034 -0.00033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00033 -0.00034 -0.00033 -0.00033 -0.00034 -0.00033 2.51322 2.16225 2.16233 2.93393 2.65079 2.63574 2.63487 2.06214 2.64477 2.05493 2.65765 2.05923 2.64543 2.05955 2.85846 2.07023 2.07632 2.07311 2.02503 2.02422 2.02926 1.75313 1.79643 1.79664 2.14043 2.08725 2.05550 2.11632 2.08049 2.08638 2.11610 2.03480 2.13228 2.11106 2.09188 2.08024 2.11313 2.09125 2.07881 2.05426 2.10668 2.12216 1.94555 1.94796 1.94725 1.87320 1.88242 1.86334 3.13211 -0.01277 0.89853 -2.24635 -0.91837 2.21993 3.13859 0.00012 0.00023 -3.13824 -3.13806 0.00020 0.00040 3.13867 0.00116 -3.13905 3.13963 -0.00059 -0.00246 3.13826 -3.14054 0.00019 -0.00310 3.12471 3.13713 -0.01826 0.00373 -3.12394 -3.13700 0.01852 2.91041 -1.27834 0.80471 -0.24551 1.84892 -2.35122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000598 0.000115 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.330154e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 2 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 1.3299 1.1442 1.1443 1.5526 1.4027 1.3948 1.3943 1.0912 1.3996 1.0874 1.4064 1.0897 1.3999 1.0899 1.5126 1.0955 1.0987 1.097 -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 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 116.0258 115.9794 116.268 100.4469 102.9275 102.9403 122.6372 119.5912 117.7713 121.2559 119.2031 119.5407 121.2437 116.5858 122.1702 120.9549 119.8561 119.189 121.0731 119.82 119.1069 117.7007 120.7033 121.5912 111.4715 111.6101 111.569 107.3267 107.8546 106.7613 -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 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 179.4572 -0.7307 51.4825 -128.7054 -52.6183 127.1937 179.8277 0.0067 0.0124 -179.8086 -179.7967 0.0126 0.0244 179.8338 0.0665 -179.8541 179.8868 -0.0338 -0.1416 179.8086 -179.9402 0.01 -0.1766 179.0332 179.7445 -1.0457 0.2135 -178.9889 -179.7371 1.0605 166.7732 -73.2243 46.1253 -14.0481 105.9544 -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 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0118366266 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.329939 0.000000 2.100802 1.144216 0.000000 2.100308 1.144256 1.758795 0.000000 2.450888 1.552567 2.124747 2.124958 0.000000 3.745879 2.593695 2.752796 2.760504 1.402743 0.000000 2.830022 2.548433 3.262332 3.253882 1.394771 2.395060 0.000000 4.888191 3.876758 4.080006 4.083611 2.437505 1.394311 2.776402 0.000000 4.099440 2.795111 2.657723 2.671871 2.156892 1.091235 3.385837 2.152962 0.000000 4.229354 3.849964 4.444144 4.436133 2.434978 2.774648 1.399554 2.401663 3.865849 0.000000 2.408825 2.674895 3.500440 3.486621 2.117887 3.365481 1.087424 3.863321 4.262494 2.182173 0.000000 5.109318 4.397746 4.797476 4.795274 2.845535 2.437054 2.437401 1.406370 3.420350 1.399901 3.433375 0.000000 5.856026 4.747669 4.812147 4.817759 3.420212 2.155066 3.866065 1.089698 2.474817 3.391181 4.952857 2.158729 0.000000 4.852135 4.707844 5.357309 5.345513 3.416610 3.864481 2.159532 3.391856 4.955693 1.089866 2.520627 2.152176 4.294845 0.000000 6.588225 5.910274 6.276240 6.279596 4.358047 3.823264 3.831566 2.537384 4.689567 2.542899 4.722791 1.512631 2.732633 2.743217 0.000000 6.886750 6.393502 6.879977 6.819569 4.872896 4.598541 4.059712 3.439142 5.553143 2.666293 4.771330 2.168259 3.779052 2.419063 1.095517 0.000000 7.099098 6.388548 6.585692 6.847593 4.861829 4.242881 4.411277 2.955984 5.025153 3.187617 5.298456 2.172435 2.966929 3.369946 1.098742 1.767585 0.000000 7.188677 6.403387 6.779766 6.594318 4.872555 4.129822 4.533064 2.780467 4.848856 3.345556 5.473463 2.170629 2.638298 3.627648 1.097042 1.772181 1.762373 0.000000 4.7519805 0.9526773 0.8014568 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= 153 RedAO= T EigKep= 4.29D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -385.574981019222 -385.574981019 1 3.819492591790e+02 -1.714683323344e+03 5.438553288717e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=75281231. IVT= 338635 IEndB= 338635 NGot= 2952790016 MDV= 2883049511 LenX= 2883049511 LenY= 2883025661 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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= 2952789679 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=75908209. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.95D-15 1.75D-09 XBig12= 1.45D+02 6.59D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.95D-15 1.75D-09 XBig12= 2.32D+01 1.08D+00. 54 vectors produced by pass 2 Test12= 6.95D-15 1.75D-09 XBig12= 1.59D-01 7.41D-02. 54 vectors produced by pass 3 Test12= 6.95D-15 1.75D-09 XBig12= 5.12D-04 3.82D-03. 54 vectors produced by pass 4 Test12= 6.95D-15 1.75D-09 XBig12= 7.64D-07 9.82D-05. 39 vectors produced by pass 5 Test12= 6.95D-15 1.75D-09 XBig12= 5.63D-10 2.75D-06. 4 vectors produced by pass 6 Test12= 6.95D-15 1.75D-09 XBig12= 4.41D-13 6.34D-08. 1 vectors produced by pass 7 Test12= 6.95D-15 1.75D-09 XBig12= 4.28D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 314 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.705 -1.232 160.088 13.637 -8.842 59.703 162.491 3.308 179.921 17.626 -8.993 70.667 (Enter /mnt/data/applications/G09/g09/l716.exe) PT651.200S 2024-03-13T17:22:47.000 -10.16514 -10.16251 -10.15262 -10.15104 -0.86069 -0.82544 -0.74630 -0.71585 -0.66813 -0.58717 -0.57436 -0.53185 -0.45993 -0.43454 -0.42182 -0.40451 -0.39026 -0.37473 -0.37181 -0.36103 -0.31882 -0.31835 -0.30769 -0.28536 -0.22793 -0.20834 -0.13710 -0.13047 0.02127 0.02874 0.11834 0.13863 0.14541 0.15867 0.16443 0.18712 0.19745 0.20516 0.21273 0.24548 0.25088 0.28917 0.30117 0.34511 0.35656 0.37526 0.39441 0.50330 0.53254 0.53629 0.55965 0.57185 0.57830 0.58520 0.61306 0.61596 0.62242 0.64271 0.66377 0.67675 0.70345 0.71650 0.73196 0.74429 0.74928 0.76547 0.77739 0.82324 0.84883 0.85685 0.87089 0.88003 0.89052 0.91573 0.92784 0.93353 0.94876 0.97428 1.02078 1.02890 1.04145 1.12234 1.13238 1.15960 1.18905 1.21152 1.23289 1.25937 1.28669 1.29701 1.39907 1.43379 1.45567 1.47534 1.48099 1.50081 1.51275 1.54356 1.71116 1.76209 1.80408 1.82751 1.84481 1.84727 1.86665 1.89949 1.92199 1.93501 1.94506 2.00774 2.05274 2.06083 2.12172 2.13141 2.15181 2.15916 2.18430 2.21652 2.27009 2.30347 2.32432 2.33685 2.35612 2.37172 2.39333 2.45452 2.54460 2.59367 2.62480 2.65310 2.69993 2.78020 2.81748 2.85243 2.89278 2.94380 2.99805 3.12657 3.43097 3.90793 4.11082 4.13810 4.15317 4.24275 4.33110 4.36251 4.48490 4.74014 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C H H C C C C H C H C H H C H H H -0.794890 0.003420 -0.013292 -0.013149 0.115800 -0.202812 -0.208232 -0.203010 0.104827 -0.207295 0.102193 0.159471 0.113892 0.111452 -0.533371 0.153124 0.157341 0.154531 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 5 6 7 8 10 12 15 O C C C C C C C C -0.794890 -0.023021 0.115800 -0.097985 -0.106039 -0.089118 -0.095843 0.159471 -0.068375 -1.00000 1.46863732e+00 5.00872540e+00 -4.00154087e-01 1.28704835e+02 -1.23185171e+00 1.60088417e+02 1.36370486e+01 -8.84158524e+00 5.97031711e+01 -18.7499 -12.0316 -0.0006 -0.0005 0.0004 20.6647 41.2741 91.6761 131.4970 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.0076 89.7447 131.4061 206.1575 294.1540 344.4895 395.5147 422.3918 493.9751 569.5695 651.6238 710.2742 727.6235 812.7506 826.7638 867.4316 954.1321 970.0394 1014.8205 1036.9512 1054.8788 1071.3039 1121.0093 1149.5098 1202.1825 1230.1724 1235.2323 1271.6464 1322.6221 1341.2055 1414.8232 1437.8629 1445.2977 1506.4973 1514.2457 1523.1993 1547.3385 1625.6736 1659.7732 2434.7582 2538.2879 3028.4639 3079.7996 3111.2776 3132.5788 3150.1736 3158.6957 3182.8888 1.0476 3.0667 2.6547 5.2597 3.3485 3.6074 3.9644 3.0876 2.5927 5.5203 6.9303 3.5261 4.0356 1.3138 4.8259 1.2522 1.2724 1.2873 1.4280 2.7434 1.8344 1.5028 1.4432 2.6388 1.4091 4.6928 2.5505 1.0910 1.5275 3.4734 1.5228 1.2482 2.1922 1.0484 1.1126 1.1691 2.3111 5.6402 5.5988 1.0919 1.0445 1.0399 1.0979 1.1015 1.0857 1.0883 1.0927 1.0903 0.0010 0.0146 0.0270 0.1317 0.1707 0.2522 0.3654 0.3246 0.3727 1.0551 1.7338 1.0481 1.2589 0.5113 1.9435 0.5551 0.6825 0.7137 0.8665 1.7380 1.2027 1.0162 1.0686 2.0544 1.1999 4.1842 2.2929 1.0395 1.5743 3.6812 1.7959 1.5205 2.6980 1.4019 1.5031 1.5981 3.2602 8.7824 9.0874 3.8135 3.9648 5.6193 6.1354 6.2824 6.2774 6.3628 6.4234 6.5077 0.2062 6.9870 0.0337 19.7454 2.2534 10.7746 8.6482 0.0546 5.7968 8.3584 0.5972 3.0144 1.3972 49.8595 8.7122 2.6434 0.0903 3.4495 3.4721 5.6255 13.8962 8.1954 32.7827 3.0236 4.4724 220.2317 29.2649 2.6206 20.7979 13.5236 142.4486 0.8245 24.6466 5.7567 9.8080 120.5813 41.1426 26.1951 2.1062 656.9007 645.5873 75.0465 41.4288 36.6917 40.1043 61.2501 68.9682 28.9042 0.01 0.00 -0.03 0.00 0.00 0.01 -0.03 0.00 0.02 0.02 0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.03 -0.01 0.01 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12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 121.06534 379.78716 1894.38889 2251.82602 0.10396 0.97778 -0.18203 0.9923 -0.08959 0.08548 -0.06727 0.18951 0.97957 asymmetric 1 0.22806 0.04572 0.03846 4.75198 0.95268 0.80146 383117.3 59.00 129.12 189.06 296.61 423.22 495.64 569.06 607.73 710.72 819.48 937.54 1021.92 1046.89 1169.37 1189.53 1248.04 1372.78 1395.67 1460.10 1491.94 1517.73 1541.37 1612.88 1653.89 1729.67 1769.94 1777.22 1829.61 1902.96 1929.69 2035.61 2068.76 2079.46 2167.51 2178.66 2191.54 2226.27 2338.98 2388.04 3503.07 3652.03 4357.28 4431.14 4476.43 4507.08 4532.39 4544.65 4579.46 0.145922 0.154318 0.155263 0.111960 -385.429059 -385.420663 -385.419718 -385.463021 96.836 30.807 91.137 0.000 0.000 0.000 0.889 2.981 40.288 0.889 2.981 28.873 95.059 24.846 21.976 1 0.594 1.981 5.210 2 0.602 1.956 3.666 3 0.612 1.922 2.925 4 0.641 1.831 2.077 5 0.689 1.685 1.450 6 0.723 1.586 1.191 7 0.762 1.480 0.979 8 0.785 1.422 0.884 9 0.850 1.263 0.673 10 0.926 1.097 0.505 0.317626e-51 -51.498084 -118.578721 0.417919e+16 15.621092 35.968893 0.133141e-64 -64.875688 -149.381791 1 0.504509e+01 0.702869 1.618416 2 0.229110e+01 0.360044 0.829033 3 0.155087e+01 0.190574 0.438813 4 0.964891e+00 -0.015522 -0.035740 5 0.648632e+00 -0.188001 -0.432889 6 0.537479e+00 -0.269639 -0.620866 7 0.452119e+00 -0.344748 -0.793811 8 0.414942e+00 -0.382013 -0.879617 9 0.334490e+00 -0.475616 -1.095147 10 0.270328e+00 -0.568108 -1.308117 0.175182e+03 2.243488 5.165823 1 0.556981e+01 0.745840 1.717361 2 0.284503e+01 0.454086 1.045572 3 0.212947e+01 0.328272 0.755875 4 0.158675e+01 0.200507 0.461685 5 0.131898e+01 0.120237 0.276857 6 0.123409e+01 0.091346 0.210331 7 0.117410e+01 0.069705 0.160502 8 0.114975e+01 0.060604 0.139546 9 0.110157e+01 0.042011 0.096734 10 0.106840e+01 0.028733 0.066161 0.100000e+01 0.000000 0.000000 0.523582e+08 7.718985 17.773620 0.455637e+06 5.658619 13.029451 Opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7329 12.7309 -1.0171 13.3058 -59.2181 -95.1199 -58.9135 -11.9758 1.4860 2.6816 11.8658 -24.0361 12.1703 -11.9758 1.4860 2.6816 18.9702 142.2531 -19.6270 44.6726 19.7541 -7.4522 4.2799 2.8918 -15.7169 -1.8876 -360.8611 -1948.3907 -101.0824 -59.6018 -15.0136 -172.3088 85.5452 -24.9985 59.3457 -360.5498 -81.7454 -276.9314 19.1696 2.1663 -13.6478 0 -385.574981 2.238E-9 6.519E-6 0.1459217 0.1543185 C01 [X(C8H9O1)] 1.2798208 5.0043505 -0.2012299 -1.5050595 -0.4226158 -0.0927232 -0.4962701 -1.3080851 -0.0407994 -0.0861242 -0.0254364 -0.7874704 1.4935955 0.3300286 0.0647894 0.4225636 0.9999475 0.0732576 0.0551565 0.0572386 0.9838524 -0.272561 0.0673633 -0.2915174 0.0153757 -0.2745727 0.0418628 -0.303164 0.1737912 -0.5847657 -0.4941909 0.1774494 0.293946 0.090034 -0.3168117 -0.0523426 0.3193178 -0.1613968 -0.3252179 -0.2310891 -0.1863863 -0.0064638 -0.1201162 0.0944847 -0.0384824 -0.0126763 -0.0488688 -0.1108943 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