Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 31-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 (5D, 7F) def2SVP UwB97XD def2SVP FTS #p scrf(smd,solvent=acetonitrile) opt=(ts,noeigentest,calcfc) freq wB97xD/def2SVP nosymm SCF=(XQC) 196.15989999999994 0 2 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-1.3393,4.3129,-1.3018;-1.5257,2.3247,-2.1019;-.8718,3.6742,-2.083;.1888,3.6217,-1.7847;-.9857,4.4813,-3.3458;-.2938,5.3579,-3.4002;-1.775,4.2681,-4.2332;-1.5064,1.5688,-.8073;-2.0827,2.1071,-.0307;-1.9494,.5675,-.914;-.4787,1.456,-.4232;-1.1087,.2378,-4.2387;-.3596,.9646,-3.5442;1.0496,1.2725,-3.264;-1.9781,-.6057,-5.0447;-2.5116,-1.3365,-4.4171;-2.7327,-.0079,-5.5811;-1.4037,-1.1697,-5.7994;1.6708,2.391,-4.036;2.6702,3.195,-3.4645;1.26,2.6702,-5.3467;3.2478,4.2367,-4.1867;2.9826,3.0187,-2.4324;1.8417,3.709,-6.0724;.4728,2.0667,-5.803;2.8367,4.4974,-5.4955;4.0178,4.8559,-3.7202;1.5093,3.9062,-7.0945;3.2862,5.3177,-6.06;1.7304,.5736,-2.3403;2.7865,.7704,-2.1378;1.2518,-.2346,-1.7817;-2.4883,2.3162,-2.6253; /usr/local/CompChem/Gaussian/g16/g16 Output=RAld_Eny_CPh_TS.log chk=RAld_Eny_CPh_TS.chk Mem=57428MB NProc=16 #p scrf(smd,solvent=acetonitrile) opt=(ts,noeigentest,calcfc) freq wB9 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 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=1,25=1,30=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 1/5=1,11=1,18=20,26=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 coments 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 1 12 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 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 -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/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 2 3 3 5 5 8 8 8 12 12 13 14 14 15 15 15 19 19 20 20 21 21 22 22 24 24 26 30 30 3 3 8 13 33 4 5 6 7 9 10 11 13 15 14 19 30 16 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 1.112 1.4997 1.4993 2.3 1.0958 1.1031 1.503 1.1181 1.2066 1.1068 1.1001 1.1028 1.2537 1.455 1.4694 1.4942 1.3437 1.1012 1.102 1.1035 1.4043 1.4016 1.3929 1.0926 1.3944 1.0918 1.3964 1.0927 1.3944 1.0927 1.0925 1.0932 1.0927 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 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 3 8 8 13 1 1 1 2 2 4 3 3 6 2 2 2 9 9 10 2 2 12 13 13 19 12 12 12 16 16 17 14 14 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 14 14 31 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 8 8 8 8 8 8 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 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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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A55 A56 13 13 12 12 15 15 28 28 -1 -2 179.9999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9999 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 8 8 8 13 13 13 33 33 33 3 3 3 13 13 13 33 33 33 3 3 8 8 33 33 1 1 2 2 4 4 2 2 2 14 14 14 2 2 12 12 13 13 30 30 13 13 19 19 14 14 21 21 14 14 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 5 5 5 5 5 5 15 15 15 15 15 15 14 14 14 14 19 19 19 19 30 30 30 30 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 1 4 5 1 4 5 1 4 5 9 10 11 9 10 11 9 10 11 12 14 12 14 12 14 6 7 6 7 6 7 16 17 18 16 17 18 19 30 19 30 20 21 20 21 31 32 31 32 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 -56.9121 58.3959 -175.2474 -173.1081 -57.8 68.5567 78.9854 -165.7065 -39.3498 63.5816 -176.6043 -55.2106 -177.5002 -57.6861 63.7076 -71.6618 48.1523 169.546 -139.6202 41.6963 96.5398 -82.1436 -21.5777 159.7389 72.8522 -104.5859 -165.8133 16.7485 -37.8076 144.7543 -66.0469 54.0711 174.059 111.8235 -128.0585 -8.0706 -88.752 90.6897 93.2719 -87.2864 147.7429 -31.6838 -31.6883 148.8849 178.3098 0.0277 -2.2775 179.4404 179.9788 -1.5387 -0.5814 177.9011 -179.697 0.4278 0.8618 -179.0134 0.0844 179.4673 -178.4016 0.9814 -0.6468 179.7205 179.2281 -0.4046 0.1472 179.6802 -179.2328 0.3002 0.131 -179.4017 179.7618 0.2291 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|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 0.10000e-02 0.10000e-05 F 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. Berny optimization. saddle point Step number 51 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.06327 0.00037 0.00158 0.00234 0.00263 0.00406 0.00773 0.00871 0.01536 0.01806 0.01831 0.01957 0.02166 0.02316 0.02430 0.02492 0.02622 0.02721 0.02833 0.02965 0.03053 0.03081 0.03152 0.03788 0.03956 0.04169 0.04243 0.04357 0.04912 0.05325 0.05689 0.05925 0.06340 0.07435 0.08597 0.10041 0.10222 0.10718 0.11353 0.11525 0.11703 0.11782 0.11890 0.11993 0.12108 0.12452 0.12762 0.13874 0.14303 0.14681 0.15115 0.15707 0.17486 0.18311 0.19227 0.19453 0.19784 0.21427 0.22364 0.23002 0.27609 0.30233 0.31032 0.31411 0.31535 0.31835 0.32972 0.33557 0.33774 0.33985 0.34064 0.34232 0.34363 0.34561 0.35020 0.35653 0.36040 0.36349 0.36398 0.36458 0.36579 0.36645 0.37258 0.37523 0.37949 0.43103 0.44382 0.48887 0.49005 0.52497 0.62429 0.84003 0.91252 5.719910656e-12 0.00000000e+00 Linear search 1 2 0.00014087 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.10483 2.82793 2.82631 4.24205 2.06928 2.08430 2.83709 2.11266 2.28111 2.09297 2.08056 2.08293 2.34825 2.75521 2.75366 2.82183 2.54000 2.08414 2.08160 2.08059 2.65092 2.65032 2.63413 2.06437 2.63384 2.06408 2.63733 2.06487 2.63682 2.06485 2.06460 2.06565 2.06465 2.04422 1.88867 1.98979 1.82545 2.01143 1.64425 1.92375 1.81117 1.81659 1.96566 2.03614 1.89164 1.99211 2.19255 2.09770 1.93207 1.95015 1.95162 1.87154 1.86674 1.88781 1.88407 1.76899 2.63006 2.03656 2.10804 2.13852 1.91007 1.95140 1.93847 1.88428 1.89955 1.87851 2.11220 2.10249 2.06821 2.10679 2.09067 2.08537 2.10829 2.08515 2.08972 2.09917 2.08790 2.09604 2.09804 2.08846 2.09668 2.08585 2.09840 2.09892 2.11965 2.11139 2.05201 3.14429 3.52344 -1.05806 0.95542 -3.12397 -3.11422 -1.10074 1.10306 1.36495 -2.90475 -0.70095 1.19106 -3.00746 -0.88852 -3.00209 -0.91742 1.20152 -1.22321 0.86146 2.98040 -1.86717 1.26610 2.22449 -0.92542 0.17449 -2.97542 1.20923 -1.88866 -2.95074 0.23455 -0.71061 2.47468 0.56269 2.62927 -1.45548 -2.50452 -0.43794 1.76049 -1.35758 1.77229 1.76784 -1.38548 2.57121 -0.54439 -0.55844 2.60915 3.10959 -0.01451 -0.04443 3.11466 -3.12208 -0.00929 -0.00598 3.10681 3.12388 -0.00995 0.00763 -3.12620 0.00306 3.13142 -3.10982 0.01854 -0.00636 3.14020 3.12746 -0.00918 -0.00162 3.13352 -3.12992 0.00522 0.00325 -3.13188 3.13986 0.00472 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00014 0.00018 0.00014 -0.00011 -0.00011 -0.00021 -0.00021 0.00004 0.00004 0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 2.10483 2.82793 2.82631 4.24205 2.06927 2.08430 2.83709 2.11266 2.28111 2.09297 2.08056 2.08293 2.34825 2.75521 2.75366 2.82183 2.54000 2.08414 2.08160 2.08059 2.65092 2.65032 2.63412 2.06437 2.63384 2.06408 2.63733 2.06487 2.63682 2.06485 2.06460 2.06565 2.06465 2.04423 1.88863 1.98978 1.82548 2.01143 1.64426 1.92375 1.81117 1.81660 1.96566 2.03613 1.89163 1.99211 2.19255 2.09770 1.93207 1.95015 1.95163 1.87155 1.86674 1.88781 1.88407 1.76901 2.63005 2.03658 2.10802 2.13852 1.91009 1.95140 1.93845 1.88428 1.89954 1.87851 2.11219 2.10250 2.06821 2.10679 2.09068 2.08536 2.10829 2.08515 2.08972 2.09917 2.08790 2.09604 2.09804 2.08846 2.09668 2.08585 2.09840 2.09892 2.11966 2.11139 2.05201 3.14437 3.52338 -1.05806 0.95544 -3.12397 -3.11422 -1.10072 1.10306 1.36497 -2.90472 -0.70094 1.19103 -3.00749 -0.88854 -3.00215 -0.91748 1.20147 -1.22324 0.86143 2.98037 -1.86720 1.26602 2.22446 -0.92551 0.17445 -2.97552 1.20925 -1.88866 -2.95072 0.23455 -0.71060 2.47467 0.56277 2.62939 -1.45540 -2.50438 -0.43776 1.76063 -1.35769 1.77218 1.76763 -1.38569 2.57124 -0.54435 -0.55840 2.60919 3.10958 -0.01451 -0.04444 3.11466 -3.12208 -0.00928 -0.00598 3.10681 3.12387 -0.00996 0.00763 -3.12621 0.00306 3.13142 -3.10982 0.01854 -0.00636 3.14020 3.12746 -0.00917 -0.00162 3.13352 -3.12992 0.00522 0.00325 -3.13188 3.13986 0.00473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000470 0.000141 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.499754e-10 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 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 2 3 3 5 5 8 8 8 12 12 13 14 14 15 15 15 19 19 20 20 21 21 22 22 24 24 26 30 30 3 3 8 13 33 4 5 6 7 9 10 11 13 15 14 19 30 16 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 1.1138 1.4965 1.4956 2.2448 1.095 1.103 1.5013 1.118 1.2071 1.1075 1.101 1.1022 1.2426 1.458 1.4572 1.4933 1.3441 1.1029 1.1015 1.101 1.4028 1.4025 1.3939 1.0924 1.3938 1.0923 1.3956 1.0927 1.3953 1.0927 1.0925 1.0931 1.0926 -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 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 3 8 8 13 1 1 1 2 2 4 3 3 6 2 2 2 9 9 10 2 2 12 13 13 19 12 12 12 16 16 17 14 14 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 14 14 31 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 8 8 8 8 8 8 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 30 30 8 13 33 13 33 33 2 4 5 4 5 5 6 7 7 9 10 11 10 11 11 12 14 14 19 30 30 16 17 18 17 18 18 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 31 32 32 117.1252 108.2127 114.0063 104.5907 115.2463 94.2084 110.2225 103.7722 104.0827 112.6239 116.6623 108.3827 114.1397 125.6239 120.1895 110.6993 111.7356 111.8197 107.2316 106.9565 108.1636 107.9492 101.3554 150.6916 116.6866 120.7815 122.5283 109.4387 111.8069 111.0661 107.9614 108.8362 107.631 121.02 120.464 118.4997 120.7101 119.7868 119.4827 120.7961 119.4703 119.7322 120.2735 119.6279 120.0942 120.2086 119.66 120.1308 119.5106 120.2293 120.259 121.4473 120.9738 117.5717 -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|-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 A55 13 12 15 28 -1 180.1544 -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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 8 8 8 13 13 13 33 33 33 3 3 3 13 13 13 33 33 33 3 3 8 8 33 33 1 1 2 2 4 4 2 2 2 14 14 14 2 2 12 12 13 13 30 30 13 13 19 19 14 14 21 21 14 14 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 5 5 5 5 5 5 15 15 15 15 15 15 14 14 14 14 19 19 19 19 30 30 30 30 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 1 4 5 1 4 5 1 4 5 9 10 11 9 10 11 9 10 11 12 14 12 14 12 14 6 7 6 7 6 7 16 17 18 16 17 18 19 30 19 30 20 21 20 21 31 32 31 32 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 -60.6227 54.7415 -178.9904 -178.4317 -63.0675 63.2006 78.206 -166.4298 -40.1617 68.2427 -172.3146 -50.9082 -172.0069 -52.5642 68.8422 -70.0845 49.3582 170.7646 -106.9812 72.5421 127.4539 -53.0229 9.9978 -170.479 69.2838 -108.2124 -169.0652 13.4386 -40.7152 141.7886 32.24 150.6462 -83.3927 -143.4984 -25.0923 100.8689 -77.7836 101.5446 101.2899 -79.3819 147.3193 -31.1914 -31.9961 149.4932 178.1662 -0.8313 -2.5457 178.4567 -178.8821 -0.5322 -0.3428 178.0071 178.9851 -0.5704 0.4373 -179.1181 0.1751 179.4172 -178.1798 1.0623 -0.3642 179.92 179.19 -0.5258 -0.0926 179.5374 -179.3312 0.2989 0.1862 -179.4438 179.9007 -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|-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-D2 -0.0250426497 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 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-1.3393,4.3128,-1.3018;-1.5257,2.3247,-2.1019;-.8718,3.6743,-2.083;.1888,3.6217,-1.7847;-.9856,4.4813,-3.3458;-.2937,5.3579,-3.4002;-1.775,4.2681,-4.2332;-1.5064,1.5688,-.8072;-2.0827,2.1071,-.0307;-1.9494,.5675,-.914;-.4787,1.456,-.4232;-1.1087,.2378,-4.2387;-.3596,.9646,-3.5442;1.0496,1.2725,-3.264;-1.9781,-.6057,-5.0447;-2.5116,-1.3365,-4.4171;-2.7327,-.0079,-5.5811;-1.4037,-1.1697,-5.7994;1.6708,2.391,-4.036;2.6702,3.195,-3.4645;1.26,2.6702,-5.3467;3.2478,4.2367,-4.1867;2.9826,3.0187,-2.4324;1.8417,3.709,-6.0725;.4728,2.0667,-5.803;2.8367,4.4974,-5.4955;4.0178,4.8559,-3.7202;1.5093,3.9062,-7.0945;3.2862,5.3177,-6.06;1.7304,.5736,-2.3402;2.7865,.7704,-2.1378;1.2518,-.2346,-1.7817;-2.4883,2.3162,-2.6253; 0.000000 2.151150 0.000000 1.112027 1.499688 0.000000 1.745293 2.173108 1.103094 0.000000 2.081226 2.547491 1.502987 2.134366 0.000000 2.566801 3.521831 2.214447 2.420137 1.118103 0.000000 2.963932 2.895045 2.406585 3.204648 1.206618 2.018841 0.000000 2.793288 1.499303 2.542288 2.836139 3.898488 4.748806 4.369846 0.000000 2.652055 2.155775 2.851999 3.245020 4.222561 5.012081 4.735530 1.106816 0.000000 3.814475 2.162966 3.489923 3.828620 4.707457 5.645354 4.974104 1.100094 1.780044 0.000000 3.110360 2.160756 2.798275 2.643822 4.236901 4.911390 4.909633 1.102840 1.775039 1.786921 0.000000 5.028349 3.015803 4.063507 4.376822 4.338098 5.251882 4.084961 3.701944 4.706414 3.445145 4.054484 0.000000 4.147144 2.300000 3.120830 3.233717 3.577436 4.396116 3.659352 3.028375 4.076670 3.098894 3.161715 1.253670 0.000000 4.335968 3.014918 3.294683 2.906556 3.800639 4.302701 4.229760 3.557584 4.578445 3.874724 3.231069 2.584324 1.469383 0.000000 6.213668 4.177622 5.321053 5.761488 5.454213 6.411399 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6.183879 7.323577 4.424319 5.378087 4.428083 0.000000 0.6849055 0.4175667 0.3695441 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 324 324 324 324 324 MxSgAt= 33 MxSgA2= 33. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 324 324 324 324 324 MxSgAt= 33 MxSgA2= 33. 1 0.8031 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 9961 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4621335573. 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= 47895 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7527202816 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 2.89D-14 1.00D-09 XBig12= 1.38D-01 6.12D-02. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.89D-14 1.00D-09 XBig12= 2.05D-02 2.37D-02. 96 vectors produced by pass 2 Test12= 2.89D-14 1.00D-09 XBig12= 6.46D-04 4.99D-03. 96 vectors produced by pass 3 Test12= 2.89D-14 1.00D-09 XBig12= 1.56D-05 6.38D-04. 96 vectors produced by pass 4 Test12= 2.89D-14 1.00D-09 XBig12= 1.92D-07 4.55D-05. 96 vectors produced by pass 5 Test12= 2.89D-14 1.00D-09 XBig12= 1.93D-09 3.55D-06. 96 vectors produced by pass 6 Test12= 2.89D-14 1.00D-09 XBig12= 1.59D-11 2.76D-07. 57 vectors produced by pass 7 Test12= 2.89D-14 1.00D-09 XBig12= 1.40D-13 3.21D-08. 7 vectors produced by pass 8 Test12= 2.89D-14 1.00D-09 XBig12= 1.26D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 736 with 102 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 172.848 31.179 180.417 29.950 -3.236 201.980 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 H C C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.01566 0.30428 -0.01794 0.00431 0.00695 -0.00033 -0.00096 -0.02465 0.01685 0.00245 0.00431 0.09824 -0.11928 0.04916 -0.02361 0.00342 0.00642 0.01433 -0.00617 0.00259 0.00180 -0.00097 -0.00012 -0.00099 -0.00008 0.00117 0.00007 0.00006 -0.00010 -0.01785 0.00137 0.00133 -0.00851 70.00837 342.07268 -20.17179 19.24906 7.81216 -1.47919 0.58045 -27.71288 75.30375 10.93136 19.27202 110.43506 -134.09080 55.26342 -26.54086 15.30055 28.71313 64.05742 -6.93882 2.91294 2.02856 -1.08751 -0.55762 -1.11413 -0.34271 1.31632 0.29184 0.26715 -0.43338 -20.06138 6.13391 5.94225 -38.04581 24.98073 122.06004 -7.19780 6.86854 2.78757 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0.000508245 0.001262641 -0.001831894 -0.002602134 0.017417861 0.003852082 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7973 0.8042 0.7964 0.7985 0.7997 0.8018 0.7966 0.8008 0.7955 0.8019 0.7993 0.7978 0.8053 0.7945 0.8010 0.8008 0.8020 0.7978 0.8025 0.7990 0.8000 0.7989 0.8006 0.7991 0.8012 0.8001 0.8008 0.7995 0.8002 0.7984 0.8016 0.8005 0.7998 0.8000 0.8004 0.8000 0.7994 0.8002 0.8001 0.8001 0.8013 0.8003 0.8002 0.8002 0.8002 0.8000 0.8002 0.8002 0.8002 open 1 1 1 -656.222980727195 -656.222981144639 -0.000000417444 -656.222981170967 -0.000000026328 -656.222981171909 -0.000000000942 -656.222981172027 -0.000000000118 -656.222981172067 -0.000000000040 -656.222981172086 -0.000000000019 -656.222981172088 -0.000000000001 -656.222981172 8 0.8002 6.487780236932e+02 -3.616830548071e+03 1.263918400885e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526982793 LenY= 7526876727 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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2.07416 2.08409 2.09333 2.09962 2.12041 2.12382 2.16505 2.18263 2.20232 2.20629 2.22566 2.24530 2.25165 2.26080 2.26618 2.28909 2.32653 2.33069 2.35427 2.36441 2.36937 2.39315 2.39530 2.39593 2.40689 2.42640 2.43568 2.46866 2.49879 2.50477 2.51642 2.52594 2.54239 2.59046 2.62187 2.63652 2.65068 2.66461 2.67664 2.69441 2.71155 2.72678 2.73527 2.75540 2.79077 2.79688 2.80908 2.81319 2.82338 2.82755 2.87264 2.88682 2.94629 2.96019 2.96537 2.98048 2.99314 3.02846 3.03115 3.04314 3.09329 3.10085 3.12061 3.12831 3.16543 3.18047 3.23521 3.25792 3.30249 3.37172 3.51467 3.52569 3.71070 3.73133 3.55967481e-01 9.20486899e-01 8.13688802e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9048 2.3396 2.0682 3.2511 -94.2963 -76.3663 -106.3025 9.0427 -3.7640 -4.5205 -1.9746 15.9554 -13.9808 9.0427 -3.7640 -4.5205 -81.5730 -557.8150 1079.1668 -0.7813 -213.8887 370.0938 -7.8871 -208.6125 281.6112 -50.8241 -2306.3399 -4018.0853 -8746.8214 -392.1273 381.2064 -381.5251 2122.5834 229.8909 2464.4074 -1015.9350 -2011.4093 -1915.3860 891.2694 -59.7862 117.1579 0 -656.2229812 0.800177 0. 0.750837 4.685E-9 2.078E-6 -1.4680551,11.8624499,-10.3943948,6.7230364,-2.7984451,-3.3608556 C01 [X(C15H17O1)] 0.3559675 0.9204869 0.8136888 0.000001945 0.000002497 -0.000001174 -0.000000200 0.000002497 0.000001686 0.000001455 0.000002281 -0.000000607 0.000001393 0.000000531 -0.000001540 -0.000000143 0.000000987 -0.000001360 0.000002131 0.000000212 -0.000001762 0.000001356 0.000000873 -0.000000494 0.000000287 0.000003293 0.000000491 0.000001007 0.000004539 -0.000000030 -0.000000769 0.000003639 0.000001297 -0.000000048 0.000002451 0.000000159 -0.000002520 0.000002431 -0.000001377 -0.000001298 -0.000002174 0.000004975 0.000000064 0.000000752 -0.000001131 -0.000003662 0.000003754 0.000001918 -0.000002683 -0.000000517 0.000001915 -0.000002538 -0.000000991 0.000003825 -0.000001953 0.000002490 0.000003732 0.000000875 -0.000002238 -0.000000376 0.000000571 -0.000002388 -0.000000756 0.000000512 -0.000002708 -0.000000874 0.000001435 -0.000002673 -0.000002186 0.000000775 -0.000001074 -0.000001037 0.000000565 -0.000003553 -0.000001611 -0.000000438 -0.000002280 0.000000127 0.000001750 -0.000003573 -0.000002167 0.000002170 -0.000003077 -0.000002732 0.000001072 -0.000004120 -0.000001743 0.000002385 -0.000004472 -0.000003205 -0.000001734 -0.000000123 0.000001895 -0.000001446 -0.000001175 0.000001030 -0.000002172 0.000000508 0.000002249 -0.000000146 0.000003398 0.000000865 196.15989999999994 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-1.6249,4.4471,-2.3154;-1.3559,2.3117,-2.3105;-1.111,3.6597,-2.9124;-.0486,3.954,-2.8759;-1.6141,3.8747,-4.3105;-1.2461,4.8156,-4.7892;-2.3844,3.1553,-4.8989;-.8795,2.0937,-.9096;-1.4704,2.7009,-.1962;-.9808,1.0409,-.6037;.1754,2.3877,-.7851;-1.0797,.146,-4.1909;-.2464,.7872,-3.5287;1.1323,1.0608,-3.1442;-2.3511,-.2751,-4.767;-3.0214,.5965,-4.8537;-2.2221,-.7057,-5.7726;-2.8378,-1.0366,-4.1381;1.7809,2.2493,-3.774;2.7353,3.0057,-3.0777;1.4231,2.6517,-5.069;3.3197,4.1276,-3.6633;3.0055,2.7304,-2.0557;2.0088,3.7723,-5.6554;.671,2.0827,-5.62;2.9584,4.5162,-4.9541;4.0542,4.7095,-3.1013;1.7172,4.0683,-6.666;3.4113,5.4,-5.4095;1.7665,.2782,-2.2543;2.8097,.4557,-1.9802;1.2592,-.5709,-1.7902;-2.3422,1.8944,-2.5386; Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-1.6249,4.4471,-2.3154;-1.3559,2.3117,-2.3105;-1.111,3.6597,-2.9124;-.0486,3.954,-2.8759;-1.6141,3.8747,-4.3105;-1.2461,4.8156,-4.7892;-2.3844,3.1553,-4.8989;-.8795,2.0937,-.9096;-1.4704,2.7009,-.1962;-.9808,1.0409,-.6037;.1754,2.3877,-.7851;-1.0797,.146,-4.1909;-.2464,.7872,-3.5287;1.1323,1.0608,-3.1442;-2.3511,-.2751,-4.767;-3.0214,.5965,-4.8537;-2.2221,-.7057,-5.7726;-2.8378,-1.0366,-4.1381;1.7809,2.2493,-3.774;2.7353,3.0057,-3.0777;1.4231,2.6517,-5.069;3.3197,4.1276,-3.6633;3.0055,2.7304,-2.0557;2.0088,3.7723,-5.6554;.671,2.0827,-5.62;2.9584,4.5162,-4.9541;4.0542,4.7095,-3.1013;1.7172,4.0683,-6.666;3.4113,5.4,-5.4095;1.7665,.2782,-2.2543;2.8097,.4557,-1.9802;1.2592,-.5709,-1.7902;-2.3422,1.8944,-2.5386; coments Redundant internal coordinates found in file. (old form). 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 1 12 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "RAld_Eny_CPh_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 2 3 3 5 5 8 8 8 12 12 13 14 14 15 15 15 19 19 20 20 21 21 22 22 24 24 26 30 30 3 3 8 13 33 4 5 6 7 9 10 11 13 15 14 19 30 16 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 1.1138 1.4965 1.4956 2.2448 1.095 1.103 1.5013 1.118 1.2071 1.1075 1.101 1.1022 1.2426 1.458 1.4572 1.4933 1.3441 1.1029 1.1015 1.101 1.4028 1.4025 1.3939 1.0924 1.3938 1.0923 1.3956 1.0927 1.3953 1.0927 1.0925 1.0931 1.0926 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 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 3 8 8 13 1 1 1 2 2 4 3 3 6 2 2 2 9 9 10 2 2 12 13 13 19 12 12 12 16 16 17 14 14 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 14 14 31 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 8 8 8 8 8 8 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 30 30 8 13 33 13 33 33 2 4 5 4 5 5 6 7 7 9 10 11 10 11 11 12 14 14 19 30 30 16 17 18 17 18 18 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 31 32 32 117.1252 108.2127 114.0063 104.5907 115.2463 94.2084 110.2225 103.7722 104.0827 112.6239 116.6623 108.3827 114.1397 125.6239 120.1895 110.6993 111.7356 111.8197 107.2316 106.9565 108.1636 107.9492 101.3554 150.6916 116.6866 120.7815 122.5283 109.4387 111.8069 111.0661 107.9614 108.8362 107.631 121.02 120.464 118.4997 120.7101 119.7868 119.4827 120.7961 119.4703 119.7322 120.2735 119.6279 120.0942 120.2086 119.66 120.1308 119.5106 120.2293 120.259 121.4473 120.9738 117.5717 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|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 A55 A56 13 13 12 12 15 15 28 28 -1 -2 180.1544 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 201.8782 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 8 8 8 13 13 13 33 33 33 3 3 3 13 13 13 33 33 33 3 3 8 8 33 33 1 1 2 2 4 4 2 2 2 14 14 14 2 2 12 12 13 13 30 30 13 13 19 19 14 14 21 21 14 14 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 5 5 5 5 5 5 15 15 15 15 15 15 14 14 14 14 19 19 19 19 30 30 30 30 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 1 4 5 1 4 5 1 4 5 9 10 11 9 10 11 9 10 11 12 14 12 14 12 14 6 7 6 7 6 7 16 17 18 16 17 18 19 30 19 30 20 21 20 21 31 32 31 32 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 -60.6227 54.7415 -178.9904 -178.4317 -63.0675 63.2006 78.206 -166.4298 -40.1617 68.2427 -172.3146 -50.9082 -172.0069 -52.5642 68.8422 -70.0845 49.3582 170.7646 -106.9812 72.5421 127.4539 -53.0229 9.9978 -170.479 69.2838 -108.2124 -169.0652 13.4386 -40.7152 141.7886 32.24 150.6462 -83.3927 -143.4984 -25.0923 100.8689 -77.7836 101.5446 101.2899 -79.3819 147.3193 -31.1914 -31.9961 149.4932 178.1662 -0.8313 -2.5457 178.4567 -178.8821 -0.5322 -0.3428 178.0071 178.9851 -0.5704 0.4373 -179.1181 0.1751 179.4172 -178.1798 1.0623 -0.3642 179.92 179.19 -0.5258 -0.0926 179.5374 -179.3312 0.2989 0.1862 -179.4438 179.9007 0.2707 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|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 Berny optimization. saddle point 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. -0.05911 0.00031 0.00161 0.00213 0.00263 0.00389 0.00613 0.00739 0.01353 0.01621 0.01831 0.01907 0.02039 0.02208 0.02428 0.02486 0.02611 0.02642 0.02787 0.02962 0.02994 0.03014 0.03076 0.03613 0.03771 0.03969 0.04068 0.04243 0.04334 0.05257 0.05723 0.05880 0.06328 0.07431 0.09048 0.10199 0.10709 0.10779 0.11194 0.11381 0.11718 0.11849 0.12017 0.12148 0.12329 0.12567 0.12654 0.13830 0.13996 0.14542 0.14779 0.15604 0.17866 0.18241 0.19278 0.19597 0.19877 0.21916 0.22744 0.23109 0.27912 0.30413 0.30931 0.31277 0.31451 0.31926 0.33099 0.33579 0.33972 0.34064 0.34121 0.34198 0.34353 0.34427 0.35330 0.35751 0.36295 0.36337 0.36431 0.36512 0.36553 0.36628 0.37112 0.37250 0.39043 0.43135 0.44208 0.48876 0.48967 0.52529 0.62263 0.88791 0.90821 R4 A24 A56 A23 A22 1 0.86458 0.33120 -0.20936 -0.18011 -0.15114 R13 D8 D18 D17 A6 Angle between quadratic step and forces= 79.21 degrees. 1 2 0.00021510 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.10483 2.82793 2.82631 4.24205 2.06928 2.08430 2.83709 2.11266 2.28111 2.09297 2.08056 2.08293 2.34825 2.75521 2.75366 2.82183 2.54000 2.08414 2.08160 2.08059 2.65092 2.65032 2.63413 2.06437 2.63384 2.06408 2.63733 2.06487 2.63682 2.06485 2.06460 2.06565 2.06465 2.04422 1.88867 1.98979 1.82545 2.01143 1.64425 1.92375 1.81117 1.81659 1.96566 2.03614 1.89164 1.99211 2.19255 2.09770 1.93207 1.95015 1.95162 1.87154 1.86674 1.88781 1.88407 1.76899 2.63006 2.03656 2.10804 2.13852 1.91007 1.95140 1.93847 1.88428 1.89955 1.87851 2.11220 2.10249 2.06821 2.10679 2.09067 2.08537 2.10829 2.08515 2.08972 2.09917 2.08790 2.09604 2.09804 2.08846 2.09668 2.08585 2.09840 2.09892 2.11965 2.11139 2.05201 3.14429 3.52344 -1.05806 0.95542 -3.12397 -3.11422 -1.10074 1.10306 1.36495 -2.90475 -0.70095 1.19106 -3.00746 -0.88852 -3.00209 -0.91742 1.20152 -1.22321 0.86146 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-0.00008 -0.00008 -0.00008 -0.00005 -0.00005 -0.00005 -0.00004 -0.00010 -0.00004 -0.00010 -0.00005 -0.00011 -0.00009 -0.00010 -0.00007 -0.00009 -0.00009 -0.00010 0.00049 0.00064 0.00052 0.00051 0.00066 0.00054 -0.00013 -0.00012 -0.00025 -0.00024 0.00005 0.00004 0.00004 0.00004 -0.00001 -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 0.00000 -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 0.00001 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 -0.00004 -0.00000 0.00003 0.00000 0.00001 0.00000 -0.00000 0.00001 -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 0.00002 -0.00003 0.00002 -0.00001 -0.00000 0.00003 0.00001 -0.00004 0.00002 -0.00002 -0.00001 -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 -0.00000 0.00012 -0.00008 0.00004 0.00004 0.00002 0.00004 0.00004 0.00002 0.00004 0.00004 0.00002 -0.00005 -0.00005 -0.00005 -0.00008 -0.00008 -0.00008 -0.00005 -0.00005 -0.00005 -0.00004 -0.00010 -0.00004 -0.00010 -0.00005 -0.00011 -0.00009 -0.00010 -0.00007 -0.00009 -0.00009 -0.00010 0.00049 0.00064 0.00052 0.00051 0.00066 0.00054 -0.00013 -0.00012 -0.00025 -0.00024 0.00005 0.00004 0.00004 0.00004 -0.00001 -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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 2.10483 2.82793 2.82631 4.24204 2.06928 2.08430 2.83709 2.11266 2.28111 2.09297 2.08056 2.08293 2.34825 2.75521 2.75366 2.82183 2.54000 2.08414 2.08160 2.08059 2.65092 2.65032 2.63412 2.06437 2.63384 2.06408 2.63733 2.06487 2.63682 2.06485 2.06460 2.06565 2.06465 2.04422 1.88862 1.98978 1.82548 2.01143 1.64426 1.92375 1.81117 1.81660 1.96565 2.03614 1.89162 1.99211 2.19256 2.09770 1.93207 1.95015 1.95163 1.87154 1.86674 1.88781 1.88407 1.76901 2.63004 2.03658 2.10802 2.13852 1.91010 1.95141 1.93843 1.88430 1.89953 1.87850 2.11219 2.10250 2.06821 2.10679 2.09068 2.08536 2.10829 2.08515 2.08972 2.09917 2.08790 2.09604 2.09804 2.08846 2.09668 2.08585 2.09840 2.09892 2.11966 2.11139 2.05201 3.14441 3.52336 -1.05802 0.95546 -3.12395 -3.11419 -1.10070 1.10307 1.36500 -2.90470 -0.70093 1.19101 -3.00751 -0.88856 -3.00217 -0.91750 1.20145 -1.22325 0.86142 2.98036 -1.86721 1.26600 2.22445 -0.92552 0.17445 -2.97553 1.20914 -1.88877 -2.95082 0.23446 -0.71070 2.47458 0.56319 2.62991 -1.45496 -2.50401 -0.43729 1.76103 -1.35771 1.77216 1.76760 -1.38571 2.57125 -0.54435 -0.55840 2.60919 3.10957 -0.01451 -0.04444 3.11466 -3.12208 -0.00929 -0.00598 3.10681 3.12388 -0.00996 0.00763 -3.12620 0.00306 3.13142 -3.10982 0.01854 -0.00636 3.14019 3.12746 -0.00918 -0.00162 3.13352 -3.12992 0.00522 0.00325 -3.13189 3.13986 0.00473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001135 0.000215 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.412399e-09 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 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 2 3 3 5 5 8 8 8 12 12 13 14 14 15 15 15 19 19 20 20 21 21 22 22 24 24 26 30 30 3 3 8 13 33 4 5 6 7 9 10 11 13 15 14 19 30 16 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 1.1138 1.4965 1.4956 2.2448 1.095 1.103 1.5013 1.118 1.2071 1.1075 1.101 1.1022 1.2426 1.458 1.4572 1.4933 1.3441 1.1029 1.1015 1.101 1.4028 1.4025 1.3939 1.0924 1.3938 1.0923 1.3956 1.0927 1.3953 1.0927 1.0925 1.0931 1.0926 -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 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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 3 8 8 13 1 1 1 2 2 4 3 3 6 2 2 2 9 9 10 2 2 12 13 13 19 12 12 12 16 16 17 14 14 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 14 14 31 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 8 8 8 8 8 8 13 13 13 14 14 14 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 30 30 8 13 33 13 33 33 2 4 5 4 5 5 6 7 7 9 10 11 10 11 11 12 14 14 19 30 30 16 17 18 17 18 18 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 31 32 32 117.1252 108.2127 114.0063 104.5907 115.2463 94.2084 110.2225 103.7722 104.0827 112.6239 116.6623 108.3827 114.1397 125.6239 120.1895 110.6993 111.7356 111.8197 107.2316 106.9565 108.1636 107.9492 101.3554 150.6916 116.6866 120.7815 122.5283 109.4387 111.8069 111.0661 107.9614 108.8362 107.631 121.02 120.464 118.4997 120.7101 119.7868 119.4827 120.7961 119.4703 119.7322 120.2735 119.6279 120.0942 120.2086 119.66 120.1308 119.5106 120.2293 120.259 121.4473 120.9738 117.5717 -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|-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 A55 13 12 15 28 -1 180.1544 -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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 8 8 8 13 13 13 33 33 33 3 3 3 13 13 13 33 33 33 3 3 8 8 33 33 1 1 2 2 4 4 2 2 2 14 14 14 2 2 12 12 13 13 30 30 13 13 19 19 14 14 21 21 14 14 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 5 5 5 5 5 5 15 15 15 15 15 15 14 14 14 14 19 19 19 19 30 30 30 30 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 1 4 5 1 4 5 1 4 5 9 10 11 9 10 11 9 10 11 12 14 12 14 12 14 6 7 6 7 6 7 16 17 18 16 17 18 19 30 19 30 20 21 20 21 31 32 31 32 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 -60.6227 54.7415 -178.9904 -178.4317 -63.0675 63.2006 78.206 -166.4298 -40.1617 68.2427 -172.3146 -50.9082 -172.0069 -52.5642 68.8422 -70.0845 49.3582 170.7646 -106.9812 72.5421 127.4539 -53.0229 9.9978 -170.479 69.2838 -108.2124 -169.0652 13.4386 -40.7152 141.7886 32.24 150.6462 -83.3927 -143.4984 -25.0923 100.8689 -77.7836 101.5446 101.2899 -79.3819 147.3193 -31.1914 -31.9961 149.4932 178.1662 -0.8313 -2.5457 178.4567 -178.8821 -0.5322 -0.3428 178.0071 178.9851 -0.5704 0.4373 -179.1181 0.1751 179.4172 -178.1798 1.0623 -0.3642 179.92 179.19 -0.5258 -0.0926 179.5374 -179.3312 0.2989 0.1862 -179.4438 179.9007 -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|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0268886667 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 2.152294 0.000000 1.113827 1.496474 0.000000 1.744150 2.173897 1.102962 0.000000 2.075657 2.551414 1.501321 2.124832 0.000000 2.529643 3.525003 2.208315 2.415972 1.117970 0.000000 2.986694 2.910270 2.412930 3.191585 1.207112 2.015990 0.000000 2.840823 1.495621 2.552886 2.831546 3.908660 4.753360 4.393910 0.000000 2.750236 2.152801 2.902777 3.282147 4.280834 5.061371 4.812189 1.107549 0.000000 3.866111 2.160705 3.493586 3.810248 4.708679 5.642427 4.988973 1.100985 1.778002 0.000000 3.134278 2.162704 2.792478 2.621963 4.223904 4.893627 4.905611 1.102238 1.775857 1.784292 0.000000 4.723820 2.881416 3.739204 4.158506 3.768695 4.710727 3.355543 3.821070 4.757880 3.698460 4.266130 0.000000 4.094780 2.244796 3.062417 3.239378 3.466151 4.337751 3.472258 2.994581 4.033071 3.026441 3.204149 1.242641 0.000000 4.444717 2.906986 3.440889 3.136334 4.101243 4.739271 4.453397 3.179246 4.260754 3.304467 2.870746 2.612554 1.457173 0.000000 5.370002 3.703584 4.523262 5.173266 4.239342 5.209251 3.433076 4.759881 5.524866 4.576355 5.415663 1.457995 2.663082 4.068470 0.000000 4.818762 3.490530 4.098954 4.901183 3.608608 4.577825 2.637305 4.731285 5.340968 4.735405 5.475510 2.100565 3.081026 4.515624 1.102881 0.000000 6.233820 4.673493 5.335905 5.901464 4.846347 5.692442 3.961932 5.769605 6.577703 5.595499 6.339753 2.128929 3.341792 4.613152 1.101533 1.782971 0.000000 5.904592 4.092336 5.151611 5.854753 5.064333 6.099588 4.284421 4.904766 5.601508 4.500735 5.661074 2.119422 3.226919 4.598733 1.101000 1.792383 1.777708 0.000000 4.307772 3.461928 3.330773 2.656932 3.801989 4.096198 4.408584 3.912391 4.855400 4.374669 3.395538 3.575028 2.511495 1.493250 4.942892 5.192225 5.361932 5.679924 0.000000 4.655096 4.219965 3.904953 2.947883 4.603447 4.696408 5.436020 4.312739 5.107226 4.877559 3.491516 4.896086 3.743727 2.521242 6.284047 6.488285 6.753726 6.965900 1.402807 0.000000 4.482893 3.930398 3.476847 2.944736 3.360871 3.447520 3.844430 4.786907 5.667344 5.320947 4.469658 3.648837 2.938723 2.514032 4.785629 4.901413 5.005456 5.711839 1.402491 2.410888 0.000000 5.134999 5.195083 4.518150 3.463488 4.982467 4.752647 5.916822 5.417896 6.082875 6.114177 4.604069 5.957050 4.888051 3.802525 7.263609 7.354931 7.649905 8.050371 2.430659 1.393919 2.784098 0.000000 4.945182 4.388841 4.306128 3.390788 5.266295 5.467731 6.108641 4.100313 4.846862 4.566534 3.121049 5.284656 4.064548 2.735214 6.714027 6.978967 7.276712 7.257471 2.164210 1.092417 3.404459 2.152963 0.000000 4.981492 4.964202 4.155696 3.462895 3.865822 3.526096 4.500348 5.803737 6.561680 6.474421 5.384970 4.983368 4.303419 3.798220 6.014930 6.002597 6.161664 6.994033 2.431289 2.785676 1.393768 2.411061 3.877770 0.000000 4.667065 3.887581 3.604554 3.398386 3.185442 3.440019 3.317441 4.959020 5.863818 5.382997 4.869703 2.976271 2.625507 2.717821 3.926804 4.053322 4.020965 4.923113 2.160397 3.402420 1.092263 3.876306 4.309739 2.155376 0.000000 5.289056 5.519210 4.632677 3.698234 4.661873 4.218352 5.513641 6.079189 6.748845 6.820626 5.445685 5.998981 5.119342 4.306976 7.154187 7.150653 7.401031 8.068123 2.813898 2.419130 2.417977 1.395615 3.404728 1.395346 3.405511 0.000000 5.739249 5.970276 5.274176 4.177904 5.855638 5.563597 6.863126 5.999027 6.557105 6.711784 5.079402 6.954860 5.836257 4.674629 8.285467 8.369686 8.709297 9.032813 3.416573 2.154740 3.876709 1.092680 2.471810 3.403746 4.968884 2.161248 0.000000 5.499195 5.612533 4.717519 4.182802 4.084524 3.586365 4.558437 6.616557 7.340893 7.293576 6.307613 5.416105 4.946137 4.668022 6.246839 6.147571 6.253596 7.293719 3.417115 3.878327 2.154942 3.404049 4.970394 1.092673 2.476198 2.161390 4.310385 0.000000 5.987121 6.470576 5.451197 4.525642 5.365561 4.734787 6.236168 7.042231 7.635127 7.835087 6.397643 7.018508 6.180139 5.399455 8.113280 8.047515 8.315430 9.060751 3.906427 3.409826 3.409112 2.162571 4.305767 2.162645 4.307921 1.092541 2.493569 2.494389 0.000000 5.374431 3.726552 4.488540 4.146333 5.346999 6.007405 5.700995 3.479303 4.536764 3.294475 3.023205 3.445086 2.436118 1.344109 4.855379 5.457263 5.408842 5.145543 2.488959 3.009307 3.697829 4.383538 2.754635 4.882094 3.972932 5.164323 5.058393 5.816416 6.236478 0.000000 5.975649 4.572230 5.148339 4.605381 6.057095 6.583882 6.540981 4.176057 5.151925 4.074901 3.478502 4.484425 3.441923 2.129445 5.910508 6.502118 6.407008 6.227118 2.737301 2.777113 4.035485 4.071259 2.284353 5.014739 4.524232 5.035209 4.571651 6.016692 6.047108 1.093097 0.000000 5.811474 3.926583 4.977370 4.833539 5.862590 6.654620 6.068271 3.528345 4.549215 3.003797 3.307218 3.427453 2.670826 2.124116 4.688634 5.391727 5.291251 4.744949 3.487270 4.077827 4.600267 5.461661 3.744162 5.862153 4.696247 6.227042 6.116655 6.745788 7.306339 1.092566 1.869259 0.000000 2.660907 1.095013 2.184451 3.100995 2.755185 3.847022 2.676300 2.198396 2.626255 2.515169 3.107522 2.716828 2.568840 3.624067 3.110096 2.739616 4.151396 3.375635 4.318808 5.225609 4.599377 6.189475 5.434198 5.672074 4.313874 6.387868 7.011128 6.183879 7.323577 4.424319 5.378087 4.428083 0.000000 0.6849055 0.4175667 0.3695441 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 324 324 324 324 324 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.222981172085 -656.222981172 1 0.8002 6.487780240787e+02 -3.616830544334e+03 1.263918396762e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526982793 LenY= 7526876727 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.8002 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9940 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4621335552. 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= 47895 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7527202816 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.89D-14 1.00D-09 XBig12= 1.67D+02 4.25D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.89D-14 1.00D-09 XBig12= 1.10D+01 3.73D-01. 99 vectors produced by pass 2 Test12= 2.89D-14 1.00D-09 XBig12= 3.52D-01 1.16D-01. 99 vectors produced by pass 3 Test12= 2.89D-14 1.00D-09 XBig12= 5.68D-03 1.39D-02. 99 vectors produced by pass 4 Test12= 2.89D-14 1.00D-09 XBig12= 5.59D-05 8.77D-04. 99 vectors produced by pass 5 Test12= 2.89D-14 1.00D-09 XBig12= 6.92D-07 9.44D-05. 99 vectors produced by pass 6 Test12= 2.89D-14 1.00D-09 XBig12= 7.74D-09 7.20D-06. 58 vectors produced by pass 7 Test12= 2.89D-14 1.00D-09 XBig12= 6.30D-11 5.06D-07. 8 vectors produced by pass 8 Test12= 2.89D-14 1.00D-09 XBig12= 4.72D-13 4.28D-08. 3 vectors produced by pass 9 Test12= 2.89D-14 1.00D-09 XBig12= 4.72D-15 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 762 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.994 41.040 256.228 37.874 -10.609 247.974 174.493 30.949 190.785 32.232 -3.705 192.133 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 H C C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.01574 0.27943 -0.02109 0.00391 0.00761 -0.00031 -0.00008 -0.02312 0.01749 0.00338 0.00328 0.11055 -0.06420 0.04467 -0.01516 0.01027 0.00978 0.00155 -0.00648 0.00231 0.00161 -0.00095 -0.00013 -0.00090 -0.00011 0.00105 0.00006 0.00005 -0.00009 -0.01826 0.00126 0.00129 -0.00912 70.34242 314.13805 -23.70499 17.49896 8.56018 -1.40537 0.04846 -25.98964 78.15738 15.12608 14.67511 124.27481 -72.17848 50.21400 -17.03980 45.90449 43.69466 6.94577 -7.28814 2.59268 1.81102 -1.07312 -0.56258 -1.00969 -0.47584 1.18079 0.28525 0.24180 -0.39941 -20.53081 5.62921 5.77432 -40.76411 25.09993 112.09227 -8.45853 6.24406 3.05448 -0.50147 0.01729 -9.27375 27.88850 5.39736 5.23644 44.34434 -25.75508 17.91760 -6.08022 16.37987 15.59134 2.47842 -2.60059 0.92513 0.64622 -0.38292 -0.20074 -0.36028 -0.16979 0.42133 0.10179 0.08628 -0.14252 -7.32590 2.00864 2.06042 -14.54565 23.46371 104.78517 -7.90713 5.83702 2.85537 -0.46878 0.01616 -8.66921 26.07049 5.04552 4.89509 41.45361 -24.07615 16.74959 -5.68386 15.31209 14.57497 2.31686 -2.43106 0.86482 0.60409 -0.35795 -0.18766 -0.33680 -0.15872 0.39387 0.09515 0.08066 -0.13323 -6.84834 1.87770 1.92610 -13.59744 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 -0.006976 0.000877 -0.010167 -0.001300 -0.000304 -0.002657 0.002191 -0.010895 -0.005354 -0.007085 0.001569 -0.046813 0.074390 0.005633 0.011281 0.005186 -0.000572 0.004555 0.001971 0.006719 0.002424 0.000100 0.002566 -0.000502 0.000300 0.002344 0.000690 -0.000053 0.000241 0.033432 -0.003453 0.002748 0.051117 0.010957 0.042891 0.018333 0.006843 0.001469 0.001842 0.002044 -0.010560 -0.005154 -0.001226 -0.006913 0.092432 -0.061521 -0.010550 -0.006558 -0.002541 -0.003242 0.000774 -0.002827 -0.002795 -0.000222 -0.000544 -0.001952 -0.000285 -0.000074 -0.000207 -0.000254 -0.000062 0.000216 0.001027 0.002578 -0.002799 -0.019009 -0.003981 -0.043768 -0.008166 -0.005543 -0.001164 0.000815 -0.004235 0.021455 0.010507 0.008312 0.005344 -0.045619 -0.012868 0.004916 -0.004722 -0.002645 0.003814 -0.005329 0.000855 -0.003924 -0.002202 0.000444 -0.000614 0.000787 -0.000226 -0.002136 -0.000436 0.000115 -0.000456 -0.034459 0.000875 0.000051 -0.032108 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 -0.001401 -0.419899 0.000774 0.009487 -0.007379 0.000078 -0.008721 0.000039 -0.002107 -0.001934 0.000708 -0.306944 0.110935 -0.009891 -0.000412 -0.000744 0.003254 0.006278 0.003912 -0.002624 -0.003307 0.003203 -0.000002 0.003154 0.002250 -0.002949 0.000626 0.000785 0.000665 0.017672 -0.002189 -0.005607 0.020616 -0.001556 -0.379406 0.000133 -0.003010 0.006368 -0.000435 0.010570 0.003687 -0.000065 0.002574 0.010446 -0.252063 0.098697 -0.011699 0.001740 0.005622 0.006699 -0.000048 0.001355 -0.003063 -0.003921 0.000907 0.000795 0.000116 -0.002668 -0.003318 -0.000160 -0.000904 -0.000677 0.029289 -0.000183 0.005153 0.004726 -0.000759 0.405011 -0.008929 -0.003027 -0.009370 -0.003394 -0.005911 0.001742 0.002716 -0.008748 0.001688 0.224665 -0.038960 0.041891 0.004718 0.001131 0.005223 0.000981 -0.000813 0.002203 0.001554 -0.001325 0.000160 -0.001606 -0.000333 0.001679 -0.000160 -0.000565 -0.000436 -0.057360 -0.002982 0.000822 0.024134 0.9158 0.0844 0.3928 -0.3949 0.0101 0.9187 -0.0736 0.9964 -0.0426 -0.0078 -0.0033 0.0111 -4.147 -1.772 5.919 -1.48 -0.632 2.112 -1.383 -0.591 1.974 1 H 1 0.0955 -0.6146 0.7831 0.8122 0.5029 0.2956 -0.5755 0.6078 0.5472 -0.4079 -0.3972 0.8051 -54.737 -53.301 108.038 -19.532 -19.019 38.551 -18.258 -17.779 36.037 2 C 13 -0.3805 0.2781 0.8819 0.9245 0.0913 0.3701 0.0224 0.9562 -0.2919 -0.011 -0.01 0.0211 -1.481 -1.347 2.828 -0.529 -0.481 1.009 -0.494 -0.449 0.943 3 C 13 0.7873 -0.4093 0.4611 -0.2885 0.4164 0.8622 0.5449 0.8118 -0.2097 -0.008 -0.006 0.014 -4.266 -3.201 7.466 -1.522 -1.142 2.664 -1.423 -1.068 2.49 4 H 1 0.0089 0.6595 0.7517 0.8525 0.388 -0.3504 -0.5227 0.6439 -0.5587 -0.0093 -0.0063 0.0156 -1.249 -0.843 2.092 -0.446 -0.301 0.747 -0.417 -0.281 0.698 5 C 13 0.9249 0.2147 0.314 -0.3775 0.6182 0.6894 0.0461 0.7561 -0.6528 -0.0028 -0.002 0.0048 -1.487 -1.062 2.549 -0.531 -0.379 0.909 -0.496 -0.354 0.85 6 H 1 -0.6132 -0.0486 0.7885 0.4245 0.8215 0.3808 0.6662 -0.5682 0.4831 -0.0121 -0.0052 0.0173 0.875 0.376 -1.251 0.312 0.134 -0.447 0.292 0.126 -0.417 7 O 17 0.9682 0.2191 -0.1205 -0.2238 0.9743 -0.0272 0.1114 0.0533 0.9923 -0.0113 -0.0106 0.022 -1.522 -1.425 2.947 -0.543 -0.508 1.052 -0.508 -0.475 0.983 8 C 13 0.6855 0.7203 -0.1058 0.7276 -0.6727 0.1346 -0.0258 0.1693 0.9852 -0.0076 -0.0034 0.011 -4.032 -1.824 5.856 -1.439 -0.651 2.09 -1.345 -0.608 1.953 9 H 1 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AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-1.6249,4.4471,-2.3154;-1.3559,2.3117,-2.3105;-1.111,3.6597,-2.9124;-.0486,3.954,-2.8759;-1.6141,3.8747,-4.3105;-1.2461,4.8156,-4.7892;-2.3844,3.1553,-4.8989;-.8795,2.0937,-.9096;-1.4704,2.7009,-.1962;-.9808,1.0409,-.6037;.1754,2.3877,-.7851;-1.0797,.146,-4.1909;-.2464,.7872,-3.5287;1.1323,1.0608,-3.1442;-2.3511,-.2751,-4.767;-3.0214,.5965,-4.8537;-2.2221,-.7057,-5.7726;-2.8378,-1.0366,-4.1381;1.7809,2.2493,-3.774;2.7353,3.0057,-3.0777;1.4231,2.6517,-5.069;3.3197,4.1276,-3.6633;3.0055,2.7304,-2.0557;2.0088,3.7723,-5.6554;.671,2.0827,-5.62;2.9584,4.5162,-4.9541;4.0542,4.7095,-3.1013;1.7172,4.0683,-6.666;3.4113,5.4,-5.4095;1.7665,.2782,-2.2543;2.8097,.4557,-1.9802;1.2592,-.5709,-1.7902;-2.3422,1.8944,-2.5386; Gaussian 16 31-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C15H17O)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-1.6249,4.4471,-2.3154;-1.3559,2.3117,-2.3105;-1.111,3.6597,-2.9124;-.0486,3.954,-2.8759;-1.6141,3.8747,-4.3105;-1.2461,4.8156,-4.7892;-2.3844,3.1553,-4.8989;-.8795,2.0937,-.9096;-1.4704,2.7009,-.1962;-.9808,1.0409,-.6037;.1754,2.3877,-.7851;-1.0797,.146,-4.1909;-.2464,.7872,-3.5287;1.1323,1.0608,-3.1442;-2.3511,-.2751,-4.767;-3.0214,.5965,-4.8537;-2.2221,-.7057,-5.7726;-2.8378,-1.0366,-4.1381;1.7809,2.2493,-3.774;2.7353,3.0057,-3.0777;1.4231,2.6517,-5.069;3.3197,4.1276,-3.6633;3.0055,2.7304,-2.0557;2.0088,3.7723,-5.6554;.671,2.0827,-5.62;2.9584,4.5162,-4.9541;4.0542,4.7095,-3.1013;1.7172,4.0683,-6.666;3.4113,5.4,-5.4095;1.7665,.2782,-2.2543;2.8097,.4557,-1.9802;1.2592,-.5709,-1.7902;-2.3422,1.8944,-2.5386; chk=RAld_Eny_CPh_TS.chk Mem=57428MB NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allc 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 1 12 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "RAld_Eny_CPh_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 1047.9417347121 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0268886667 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.152294 0.000000 1.113827 1.496474 0.000000 1.744150 2.173897 1.102962 0.000000 2.075657 2.551414 1.501321 2.124832 0.000000 2.529643 3.525003 2.208315 2.415972 1.117970 0.000000 2.986694 2.910270 2.412930 3.191585 1.207112 2.015990 0.000000 2.840823 1.495621 2.552886 2.831546 3.908660 4.753360 4.393910 0.000000 2.750236 2.152801 2.902777 3.282147 4.280834 5.061371 4.812189 1.107549 0.000000 3.866111 2.160705 3.493586 3.810248 4.708679 5.642427 4.988973 1.100985 1.778002 0.000000 3.134278 2.162704 2.792478 2.621963 4.223904 4.893627 4.905611 1.102238 1.775857 1.784292 0.000000 4.723820 2.881416 3.739204 4.158506 3.768695 4.710727 3.355543 3.821070 4.757880 3.698460 4.266130 0.000000 4.094780 2.244796 3.062417 3.239378 3.466151 4.337751 3.472258 2.994581 4.033071 3.026441 3.204149 1.242641 0.000000 4.444717 2.906986 3.440889 3.136334 4.101243 4.739271 4.453397 3.179246 4.260754 3.304467 2.870746 2.612554 1.457173 0.000000 5.370002 3.703584 4.523262 5.173266 4.239342 5.209251 3.433076 4.759881 5.524866 4.576355 5.415663 1.457995 2.663082 4.068470 0.000000 4.818762 3.490530 4.098954 4.901183 3.608608 4.577825 2.637305 4.731285 5.340968 4.735405 5.475510 2.100565 3.081026 4.515624 1.102881 0.000000 6.233820 4.673493 5.335905 5.901464 4.846347 5.692442 3.961932 5.769605 6.577703 5.595499 6.339753 2.128929 3.341792 4.613152 1.101533 1.782971 0.000000 5.904592 4.092336 5.151611 5.854753 5.064333 6.099588 4.284421 4.904766 5.601508 4.500735 5.661074 2.119422 3.226919 4.598733 1.101000 1.792383 1.777708 0.000000 4.307772 3.461928 3.330773 2.656932 3.801989 4.096198 4.408584 3.912391 4.855400 4.374669 3.395538 3.575028 2.511495 1.493250 4.942892 5.192225 5.361932 5.679924 0.000000 4.655096 4.219965 3.904953 2.947883 4.603447 4.696408 5.436020 4.312739 5.107226 4.877559 3.491516 4.896086 3.743727 2.521242 6.284047 6.488285 6.753726 6.965900 1.402807 0.000000 4.482893 3.930398 3.476847 2.944736 3.360871 3.447520 3.844430 4.786907 5.667344 5.320947 4.469658 3.648837 2.938723 2.514032 4.785629 4.901413 5.005456 5.711839 1.402491 2.410888 0.000000 5.134999 5.195083 4.518150 3.463488 4.982467 4.752647 5.916822 5.417896 6.082875 6.114177 4.604069 5.957050 4.888051 3.802525 7.263609 7.354931 7.649905 8.050371 2.430659 1.393919 2.784098 0.000000 4.945182 4.388841 4.306128 3.390788 5.266295 5.467731 6.108641 4.100313 4.846862 4.566534 3.121049 5.284656 4.064548 2.735214 6.714027 6.978967 7.276712 7.257471 2.164210 1.092417 3.404459 2.152963 0.000000 4.981492 4.964202 4.155696 3.462895 3.865822 3.526096 4.500348 5.803737 6.561680 6.474421 5.384970 4.983368 4.303419 3.798220 6.014930 6.002597 6.161664 6.994033 2.431289 2.785676 1.393768 2.411061 3.877770 0.000000 4.667065 3.887581 3.604554 3.398386 3.185442 3.440019 3.317441 4.959020 5.863818 5.382997 4.869703 2.976271 2.625507 2.717821 3.926804 4.053322 4.020965 4.923113 2.160397 3.402420 1.092263 3.876306 4.309739 2.155376 0.000000 5.289056 5.519210 4.632677 3.698234 4.661873 4.218352 5.513641 6.079189 6.748845 6.820626 5.445685 5.998981 5.119342 4.306976 7.154187 7.150653 7.401031 8.068123 2.813898 2.419130 2.417977 1.395615 3.404728 1.395346 3.405511 0.000000 5.739249 5.970276 5.274176 4.177904 5.855638 5.563597 6.863126 5.999027 6.557105 6.711784 5.079402 6.954860 5.836257 4.674629 8.285467 8.369686 8.709297 9.032813 3.416573 2.154740 3.876709 1.092680 2.471810 3.403746 4.968884 2.161248 0.000000 5.499195 5.612533 4.717519 4.182802 4.084524 3.586365 4.558437 6.616557 7.340893 7.293576 6.307613 5.416105 4.946137 4.668022 6.246839 6.147571 6.253596 7.293719 3.417115 3.878327 2.154942 3.404049 4.970394 1.092673 2.476198 2.161390 4.310385 0.000000 5.987121 6.470576 5.451197 4.525642 5.365561 4.734787 6.236168 7.042231 7.635127 7.835087 6.397643 7.018508 6.180139 5.399455 8.113280 8.047515 8.315430 9.060751 3.906427 3.409826 3.409112 2.162571 4.305767 2.162645 4.307921 1.092541 2.493569 2.494389 0.000000 5.374431 3.726552 4.488540 4.146333 5.346999 6.007405 5.700995 3.479303 4.536764 3.294475 3.023205 3.445086 2.436118 1.344109 4.855379 5.457263 5.408842 5.145543 2.488959 3.009307 3.697829 4.383538 2.754635 4.882094 3.972932 5.164323 5.058393 5.816416 6.236478 0.000000 5.975649 4.572230 5.148339 4.605381 6.057095 6.583882 6.540981 4.176057 5.151925 4.074901 3.478502 4.484425 3.441923 2.129445 5.910508 6.502118 6.407008 6.227118 2.737301 2.777113 4.035485 4.071259 2.284353 5.014739 4.524232 5.035209 4.571651 6.016692 6.047108 1.093097 0.000000 5.811474 3.926583 4.977370 4.833539 5.862590 6.654620 6.068271 3.528345 4.549215 3.003797 3.307218 3.427453 2.670826 2.124116 4.688634 5.391727 5.291251 4.744949 3.487270 4.077827 4.600267 5.461661 3.744162 5.862153 4.696247 6.227042 6.116655 6.745788 7.306339 1.092566 1.869259 0.000000 2.660907 1.095013 2.184451 3.100995 2.755185 3.847022 2.676300 2.198396 2.626255 2.515169 3.107522 2.716828 2.568840 3.624067 3.110096 2.739616 4.151396 3.375635 4.318808 5.225609 4.599377 6.189475 5.434198 5.672074 4.313874 6.387868 7.011128 6.183879 7.323577 4.424319 5.378087 4.428083 0.000000 C15H17O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:.817,-1.2667,2.7628;1.6108,.184,1.3852;.676,-.9393,1.7076;-.3833,-.6347,1.6665;.8374,-2.2003,.9091;.0067,-2.9363,1.0438;1.7797,-2.4708,.2048;1.4744,1.437,2.1902;1.7831,1.2637,3.2397;2.1061,2.247,1.794;.4324,1.7956,2.2167;2.1811,.433,-1.4282;1.2307,.8275,-.7315;-.0504,1.5089,-.5986;3.4165,-.2342,-1.8212;3.5686,-1.126,-1.1905;3.3878,-.5623,-2.8723;4.2824,.4357,-1.7045;-1.2624,.6434,-.4906;-2.369,1.0411,.2742;-1.3045,-.604,-1.1303;-3.4878,.2177,.3893;-2.3455,1.994,.808;-2.4239,-1.4267,-1.0169;-.4457,-.9359,-1.718;-3.5198,-1.02,-.2548;-4.3362,.5409,.9974;-2.4374,-2.3943,-1.5242;-4.3939,-1.6681,-.158;-.1152,2.851,-.5628;-1.0725,3.3741,-.4932;.7905,3.4594,-.619;2.6397,-.1352,1.1887; 0.6849055 0.4175667 0.3695441 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 825 825 825 825 825 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.604752144004 -656.684816660634 -0.080064516631 -656.932401688155 -0.247585027521 -656.933196322532 -0.000794634376 -656.933226225332 -0.000029902800 -656.933232053563 -0.000005828231 -656.933233082111 -0.000001028548 -656.933233345043 -0.000000262932 -656.933233471731 -0.000000126688 -656.933233549097 -0.000000077366 -656.933233578184 -0.000000029086 -656.933233588930 -0.000000010746 -656.933233591177 -0.000000002247 -656.933233592079 -0.000000000903 -656.933233592468 -0.000000000389 -656.933233592608 -0.000000000140 -656.933233592692 -0.000000000084 -656.933233592714 -0.000000000023 -656.933233593 18 0.7981 6.531538339490e+02 -3.622510842836e+03 1.264512633130e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525800452 LenY= 7525109060 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7981 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 H C C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.01661 0.16772 -0.01356 0.00403 0.00548 -0.00035 -0.00032 -0.01535 0.01913 0.00358 0.00354 0.03985 -0.02775 0.02838 -0.00935 0.01109 0.01030 0.00156 -0.00403 0.00124 0.00069 -0.00043 -0.00012 -0.00041 -0.00010 0.00034 0.00006 0.00005 -0.00008 -0.00786 0.00122 0.00120 -0.00884 74.25613 188.55478 -15.24172 18.00993 6.16063 -1.58550 0.19531 -17.25534 85.50527 15.98175 15.83291 44.79734 -31.19221 31.90344 -10.51587 49.55706 46.06191 6.98679 -4.53486 1.39137 0.77836 -0.48027 -0.53492 -0.45774 -0.44243 0.37995 0.27610 0.22796 -0.37207 -8.83303 5.46911 5.38535 -39.52630 26.49643 67.28103 -5.43863 6.42639 2.19826 -0.56575 0.06969 -6.15713 30.51041 5.70269 5.64958 15.98480 -11.13016 11.38394 -3.75233 17.68319 16.43604 2.49306 -1.61815 0.49647 0.27774 -0.17137 -0.19087 -0.16333 -0.15787 0.13558 0.09852 0.08134 -0.13276 -3.15184 1.95151 1.92163 -14.10397 24.76918 62.89511 -5.08409 6.00746 2.05496 -0.52887 0.06515 -5.75576 28.52149 5.33094 5.28129 14.94278 -10.40460 10.64184 -3.50772 16.53046 15.36460 2.33054 -1.51267 0.46411 0.25963 -0.16020 -0.17843 -0.15268 -0.14758 0.12674 0.09210 0.07604 -0.12411 -2.94638 1.82430 1.79636 -13.18455 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 -0.003663 -0.326677 -0.002487 0.009596 -0.006212 -0.001051 -0.006629 -0.012433 -0.006884 -0.006333 -0.002014 -0.249929 0.120738 -0.009202 0.005501 0.001534 -0.000729 0.008440 0.004063 0.002689 -0.000275 0.002560 0.001328 0.002321 0.002547 -0.000230 0.001041 0.000837 0.000960 0.040415 -0.003041 -0.004294 0.045710 0.002203 -0.334096 0.009879 -0.004461 0.015405 0.003053 0.014990 0.003054 0.000382 0.011347 0.004147 -0.159148 0.017117 -0.035520 -0.005298 0.001492 -0.001869 -0.005165 -0.001121 -0.003515 -0.002216 -0.000210 -0.000243 -0.000252 -0.002471 -0.002129 -0.000462 -0.000450 -0.000457 0.045598 0.004204 0.004861 -0.040245 0.001459 0.660773 -0.007392 -0.005135 -0.009193 -0.002002 -0.008361 0.009379 0.006501 -0.005014 -0.002134 0.409077 -0.137855 0.044721 -0.000203 -0.003026 0.002598 -0.003275 -0.002942 0.000825 0.002490 -0.002350 -0.001085 -0.002069 -0.000077 0.002359 -0.000578 -0.000386 -0.000502 -0.086013 -0.001163 -0.000567 -0.005465 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 0.006239 -0.098605 0.013300 0.007977 -0.002330 0.003191 -0.007409 0.000502 -0.000303 0.004534 -0.008111 -0.022856 -0.043495 -0.018432 -0.010081 -0.005995 -0.004430 -0.000168 -0.000670 -0.003824 -0.000829 0.000913 -0.002055 0.001731 0.002106 -0.001030 -0.000031 0.000951 0.000644 -0.002036 0.002452 -0.006442 -0.032369 -0.003197 0.321456 -0.007067 -0.003985 0.001199 0.000327 -0.001983 0.000390 0.001482 0.001364 -0.005313 0.199723 -0.070100 0.004660 0.002304 -0.002238 -0.006378 -0.002575 -0.000854 0.004304 0.003890 -0.001326 0.000449 -0.000789 0.001081 0.003283 0.000056 0.000475 0.000257 -0.007564 0.000391 -0.000028 -0.006435 -0.005640 -0.323762 -0.010444 -0.001183 -0.003240 0.000168 -0.005061 0.017613 0.006429 0.005331 0.006903 -0.247700 0.079391 -0.003051 -0.001486 -0.000147 0.005524 -0.000981 0.003123 -0.003206 -0.003287 0.001917 0.000287 0.001912 0.000412 -0.003039 0.000061 0.000308 -0.000142 -0.004899 -0.000940 -0.000693 -0.006297 0.8293 -0.5562 -0.0534 0.3564 0.453 0.8171 0.4303 0.6967 -0.574 -0.0076 -0.0031 0.0107 -4.077 -1.634 5.71 -1.455 -0.583 2.038 -1.36 -0.545 1.905 1 H 1 0.3109 0.9323 0.1849 0.9101 -0.2359 -0.3409 0.2742 -0.2742 0.9218 -0.4312 -0.4215 0.8527 -57.861 -56.564 114.425 -20.646 -20.183 40.83 -19.3 -18.868 38.168 2 C 13 0.36 0.2094 0.9091 0.787 -0.5916 -0.1753 0.5011 0.7786 -0.3778 -0.0126 -0.0109 0.0235 -1.69 -1.464 3.154 -0.603 -0.522 1.126 -0.564 -0.488 1.052 3 C 13 -0.4412 0.8648 -0.2397 0.086 0.3066 0.9479 0.8933 0.3976 -0.2097 -0.0082 -0.0059 0.0141 -4.377 -3.137 7.513 -1.562 -1.119 2.681 -1.46 -1.046 2.506 4 H 1 -0.2534 0.1001 0.9622 0.9611 0.1391 0.2386 -0.11 0.9852 -0.1314 -0.0098 -0.0063 0.0161 -1.321 -0.839 2.16 -0.471 -0.299 0.771 -0.441 -0.28 0.721 5 C 13 0.8562 -0.4564 -0.242 0.1917 -0.1543 0.9692 0.4797 0.8763 0.0447 -0.0028 -0.002 0.0048 -1.517 -1.048 2.565 -0.541 -0.374 0.915 -0.506 -0.35 0.856 6 H 1 0.6398 0.3042 0.7058 0.7186 0.0889 -0.6897 -0.2725 0.9485 -0.1617 -0.0123 -0.0056 0.018 0.893 0.408 -1.301 0.319 0.146 -0.464 0.298 0.136 -0.434 7 O 17 0.9855 -0.1401 0.0953 0.1686 0.7542 -0.6347 0.017 0.6416 0.7669 -0.0125 -0.0117 0.0241 -1.673 -1.564 3.237 -0.597 -0.558 1.155 -0.558 -0.522 1.08 8 C 13 0.9581 0.2058 -0.1993 -0.2796 0.8233 -0.4941 0.0625 0.5291 0.8463 -0.0073 -0.0034 0.0106 -3.872 -1.8 5.672 -1.382 -0.642 2.024 -1.292 -0.6 1.892 9 H 1 0.9739 -0.2117 -0.0824 0.0182 -0.2889 0.9572 0.2265 0.9336 0.2775 -0.0074 -0.0066 0.014 -3.966 -3.52 7.486 -1.415 -1.256 2.671 -1.323 -1.174 2.497 10 H 1 0.8589 0.3978 0.3226 -0.0472 -0.5658 0.8232 -0.51 0.7223 0.4672 -0.0078 -0.0066 0.0143 -4.143 -3.507 7.651 -1.478 -1.251 2.73 -1.382 -1.17 2.552 11 H 1 0.8239 -0.4307 -0.3684 0.5144 0.8411 0.1672 0.2378 -0.3273 0.9145 -0.3273 -0.2224 0.5496 -43.917 -29.841 73.757 -15.671 -10.648 26.319 -14.649 -9.954 24.603 12 C 13 0.1675 -0.3372 0.9264 0.4847 0.8465 0.2204 0.8585 -0.4121 -0.3052 -0.1794 0.0129 0.1665 -24.077 1.729 22.347 -8.591 0.617 7.974 -8.031 0.577 7.454 13 C 13 0.457 0.8895 0.0065 0.8832 -0.4529 -0.1219 0.1054 -0.0614 0.9925 -0.045 -4.0E-4 0.0454 -6.04 -0.053 6.093 -2.155 -0.019 2.174 -2.015 -0.018 2.032 14 C 13 0.5128 0.8584 0.0084 -0.1902 0.1041 0.9762 0.8371 -0.5022 0.2166 -0.0113 -8.0E-4 0.0121 -1.521 -0.109 1.63 -0.543 -0.039 0.582 -0.507 -0.036 0.544 15 C 13 0.6255 0.5374 0.5656 -0.3125 -0.4916 0.8128 0.7149 -0.6852 -0.1396 -0.0056 -0.0021 0.0077 -3.01 -1.108 4.117 -1.074 -0.395 1.469 -1.004 -0.37 1.373 16 H 1 0.7536 0.6395 0.1521 0.3726 -0.6062 0.7027 -0.5415 0.4729 0.6951 -0.0058 -0.0055 0.0113 -3.082 -2.961 6.042 -1.1 -1.057 2.156 -1.028 -0.988 2.016 17 H 1 0.0941 0.8835 0.4588 0.1831 -0.4683 0.8644 0.9786 0.0026 -0.2058 -0.0057 -0.0033 0.009 -3.037 -1.755 4.792 -1.084 -0.626 1.71 -1.013 -0.585 1.598 18 H 1 0.0306 -0.5958 0.8026 0.3116 0.7686 0.5587 0.9497 -0.233 -0.2091 -0.0053 9.0E-4 0.0044 -0.71 0.118 0.592 -0.253 0.042 0.211 -0.237 0.039 0.198 19 C 13 0.2849 0.9205 0.2673 -0.6389 -0.0256 0.7689 0.7147 -0.3898 0.5808 -0.0056 -0.0026 0.0083 -0.755 -0.355 1.11 -0.27 -0.127 0.396 -0.252 -0.118 0.37 20 C 13 -0.3966 0.7195 0.5701 0.768 0.6003 -0.2233 0.5029 -0.3493 0.7906 -0.0044 -0.0021 0.0064 -0.585 -0.276 0.861 -0.209 -0.098 0.307 -0.195 -0.092 0.287 21 C 13 0.2422 -0.4962 0.8337 -0.0517 0.8515 0.5218 0.9689 0.1695 -0.1806 -0.0039 9.0E-4 0.003 -0.52 0.122 0.398 -0.186 0.044 0.142 -0.174 0.041 0.133 22 C 13 0.5088 0.7002 -0.5008 0.2427 0.4415 0.8638 0.826 -0.5611 0.0546 -0.0019 -8.0E-4 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 AIMARA 2024-10-31T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-656.9332336 S2=0.798107 S2-1=0. S2A=0.750755 RMSD=4.403e-09 Dipole=0.3743862,0.9745534,0.8797023 Quadrupole=-2.8860391,2.7803013,0.1057377,5.1092388,-0.8787974,-0.651357 PG=C01 [X(C15H17O1)] 0 -1.6248859234 4.4470842475 -2.3153571807 0 -1.3558781979 2.3116732791 -2.3104545687 0 -1.1109573295 3.6596715992 -2.9124085159 0 -0.0486078161 3.9539626085 -2.8759264171 0 -1.6140616994 3.8746548793 -4.3104906179 0 -1.2461019502 4.8155652323 -4.7891881211 0 -2.3843838463 3.1552975736 -4.8989186513 0 -0.8795446689 2.0936795443 -0.9095740194 0 -1.4703997729 2.7008811646 -0.1962282357 0 -0.9807805724 1.0408978126 -0.6036810508 0 0.1754368546 2.3877206307 -0.7851417266 0 -1.0797090975 0.1459532289 -4.1908654121 0 -0.2463621393 0.7872012962 -3.5286786017 0 1.1322724318 1.0608402115 -3.1441752719 0 -2.3511385331 -0.2750826054 -4.7670136366 0 -3.0213777682 0.596475922 -4.8536827869 0 -2.2220825593 -0.7056814893 -5.7726498345 0 -2.8377671211 -1.0365871625 -4.1381219741 0 1.7808668491 2.2493157403 -3.7739742901 0 2.7352979516 3.0057190187 -3.0777100817 0 1.4231211482 2.6516922374 -5.0690004268 0 3.3197187712 4.1275584198 -3.6633197956 0 3.0055026085 2.7304339295 -2.0556623366 0 2.0088139877 3.7722512671 -5.6554297452 0 0.6709548167 2.0827191795 -5.6199577526 0 2.9583808722 4.5162005725 -4.9541081837 0 4.0542304968 4.7094681995 -3.1013389873 0 1.7172198104 4.0683419118 -6.6659924706 0 3.4113479665 5.3999701055 -5.4095406352 0 1.7664739282 0.2782161193 -2.2542785536 0 2.8096664364 0.4557407333 -1.9802420852 0 1.2591512844 -0.5708567846 -1.7901673127 0 -2.3422438185 1.8944426674 -2.5386111703 Gaussian 16 31-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C15H17O)] UM06L def2TZVPP SP #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-1.6249,4.4471,-2.3154;-1.3559,2.3117,-2.3105;-1.111,3.6597,-2.9124;-.0486,3.954,-2.8759;-1.6141,3.8747,-4.3105;-1.2461,4.8156,-4.7892;-2.3844,3.1553,-4.8989;-.8795,2.0937,-.9096;-1.4704,2.7009,-.1962;-.9808,1.0409,-.6037;.1754,2.3877,-.7851;-1.0797,.146,-4.1909;-.2464,.7872,-3.5287;1.1323,1.0608,-3.1442;-2.3511,-.2751,-4.767;-3.0214,.5965,-4.8537;-2.2221,-.7057,-5.7726;-2.8378,-1.0366,-4.1381;1.7809,2.2493,-3.774;2.7353,3.0057,-3.0777;1.4231,2.6517,-5.069;3.3197,4.1276,-3.6633;3.0055,2.7304,-2.0557;2.0088,3.7723,-5.6554;.671,2.0827,-5.62;2.9584,4.5162,-4.9541;4.0542,4.7095,-3.1013;1.7172,4.0683,-6.666;3.4113,5.4,-5.4095;1.7665,.2782,-2.2543;2.8097,.4557,-1.9802;1.2592,-.5709,-1.7902;-2.3422,1.8944,-2.5386; chk=RAld_Eny_CPh_TS.chk Mem=57428MB NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allche 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 1 12 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "RAld_Eny_CPh_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 1047.9417347121 33 33 33 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.152294 0.000000 1.113827 1.496474 0.000000 1.744150 2.173897 1.102962 0.000000 2.075657 2.551414 1.501321 2.124832 0.000000 2.529643 3.525003 2.208315 2.415972 1.117970 0.000000 2.986694 2.910270 2.412930 3.191585 1.207112 2.015990 0.000000 2.840823 1.495621 2.552886 2.831546 3.908660 4.753360 4.393910 0.000000 2.750236 2.152801 2.902777 3.282147 4.280834 5.061371 4.812189 1.107549 0.000000 3.866111 2.160705 3.493586 3.810248 4.708679 5.642427 4.988973 1.100985 1.778002 0.000000 3.134278 2.162704 2.792478 2.621963 4.223904 4.893627 4.905611 1.102238 1.775857 1.784292 0.000000 4.723820 2.881416 3.739204 4.158506 3.768695 4.710727 3.355543 3.821070 4.757880 3.698460 4.266130 0.000000 4.094780 2.244796 3.062417 3.239378 3.466151 4.337751 3.472258 2.994581 4.033071 3.026441 3.204149 1.242641 0.000000 4.444717 2.906986 3.440889 3.136334 4.101243 4.739271 4.453397 3.179246 4.260754 3.304467 2.870746 2.612554 1.457173 0.000000 5.370002 3.703584 4.523262 5.173266 4.239342 5.209251 3.433076 4.759881 5.524866 4.576355 5.415663 1.457995 2.663082 4.068470 0.000000 4.818762 3.490530 4.098954 4.901183 3.608608 4.577825 2.637305 4.731285 5.340968 4.735405 5.475510 2.100565 3.081026 4.515624 1.102881 0.000000 6.233820 4.673493 5.335905 5.901464 4.846347 5.692442 3.961932 5.769605 6.577703 5.595499 6.339753 2.128929 3.341792 4.613152 1.101533 1.782971 0.000000 5.904592 4.092336 5.151611 5.854753 5.064333 6.099588 4.284421 4.904766 5.601508 4.500735 5.661074 2.119422 3.226919 4.598733 1.101000 1.792383 1.777708 0.000000 4.307772 3.461928 3.330773 2.656932 3.801989 4.096198 4.408584 3.912391 4.855400 4.374669 3.395538 3.575028 2.511495 1.493250 4.942892 5.192225 5.361932 5.679924 0.000000 4.655096 4.219965 3.904953 2.947883 4.603447 4.696408 5.436020 4.312739 5.107226 4.877559 3.491516 4.896086 3.743727 2.521242 6.284047 6.488285 6.753726 6.965900 1.402807 0.000000 4.482893 3.930398 3.476847 2.944736 3.360871 3.447520 3.844430 4.786907 5.667344 5.320947 4.469658 3.648837 2.938723 2.514032 4.785629 4.901413 5.005456 5.711839 1.402491 2.410888 0.000000 5.134999 5.195083 4.518150 3.463488 4.982467 4.752647 5.916822 5.417896 6.082875 6.114177 4.604069 5.957050 4.888051 3.802525 7.263609 7.354931 7.649905 8.050371 2.430659 1.393919 2.784098 0.000000 4.945182 4.388841 4.306128 3.390788 5.266295 5.467731 6.108641 4.100313 4.846862 4.566534 3.121049 5.284656 4.064548 2.735214 6.714027 6.978967 7.276712 7.257471 2.164210 1.092417 3.404459 2.152963 0.000000 4.981492 4.964202 4.155696 3.462895 3.865822 3.526096 4.500348 5.803737 6.561680 6.474421 5.384970 4.983368 4.303419 3.798220 6.014930 6.002597 6.161664 6.994033 2.431289 2.785676 1.393768 2.411061 3.877770 0.000000 4.667065 3.887581 3.604554 3.398386 3.185442 3.440019 3.317441 4.959020 5.863818 5.382997 4.869703 2.976271 2.625507 2.717821 3.926804 4.053322 4.020965 4.923113 2.160397 3.402420 1.092263 3.876306 4.309739 2.155376 0.000000 5.289056 5.519210 4.632677 3.698234 4.661873 4.218352 5.513641 6.079189 6.748845 6.820626 5.445685 5.998981 5.119342 4.306976 7.154187 7.150653 7.401031 8.068123 2.813898 2.419130 2.417977 1.395615 3.404728 1.395346 3.405511 0.000000 5.739249 5.970276 5.274176 4.177904 5.855638 5.563597 6.863126 5.999027 6.557105 6.711784 5.079402 6.954860 5.836257 4.674629 8.285467 8.369686 8.709297 9.032813 3.416573 2.154740 3.876709 1.092680 2.471810 3.403746 4.968884 2.161248 0.000000 5.499195 5.612533 4.717519 4.182802 4.084524 3.586365 4.558437 6.616557 7.340893 7.293576 6.307613 5.416105 4.946137 4.668022 6.246839 6.147571 6.253596 7.293719 3.417115 3.878327 2.154942 3.404049 4.970394 1.092673 2.476198 2.161390 4.310385 0.000000 5.987121 6.470576 5.451197 4.525642 5.365561 4.734787 6.236168 7.042231 7.635127 7.835087 6.397643 7.018508 6.180139 5.399455 8.113280 8.047515 8.315430 9.060751 3.906427 3.409826 3.409112 2.162571 4.305767 2.162645 4.307921 1.092541 2.493569 2.494389 0.000000 5.374431 3.726552 4.488540 4.146333 5.346999 6.007405 5.700995 3.479303 4.536764 3.294475 3.023205 3.445086 2.436118 1.344109 4.855379 5.457263 5.408842 5.145543 2.488959 3.009307 3.697829 4.383538 2.754635 4.882094 3.972932 5.164323 5.058393 5.816416 6.236478 0.000000 5.975649 4.572230 5.148339 4.605381 6.057095 6.583882 6.540981 4.176057 5.151925 4.074901 3.478502 4.484425 3.441923 2.129445 5.910508 6.502118 6.407008 6.227118 2.737301 2.777113 4.035485 4.071259 2.284353 5.014739 4.524232 5.035209 4.571651 6.016692 6.047108 1.093097 0.000000 5.811474 3.926583 4.977370 4.833539 5.862590 6.654620 6.068271 3.528345 4.549215 3.003797 3.307218 3.427453 2.670826 2.124116 4.688634 5.391727 5.291251 4.744949 3.487270 4.077827 4.600267 5.461661 3.744162 5.862153 4.696247 6.227042 6.116655 6.745788 7.306339 1.092566 1.869259 0.000000 2.660907 1.095013 2.184451 3.100995 2.755185 3.847022 2.676300 2.198396 2.626255 2.515169 3.107522 2.716828 2.568840 3.624067 3.110096 2.739616 4.151396 3.375635 4.318808 5.225609 4.599377 6.189475 5.434198 5.672074 4.313874 6.387868 7.011128 6.183879 7.323577 4.424319 5.378087 4.428083 0.000000 C15H17O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:.817,-1.2667,2.7628;1.6108,.184,1.3852;.676,-.9393,1.7076;-.3833,-.6347,1.6665;.8374,-2.2003,.9091;.0067,-2.9363,1.0438;1.7797,-2.4708,.2048;1.4744,1.437,2.1902;1.7831,1.2637,3.2397;2.1061,2.247,1.794;.4324,1.7956,2.2167;2.1811,.433,-1.4282;1.2307,.8275,-.7315;-.0504,1.5089,-.5986;3.4165,-.2342,-1.8212;3.5686,-1.126,-1.1905;3.3878,-.5623,-2.8723;4.2824,.4357,-1.7045;-1.2624,.6434,-.4906;-2.369,1.0411,.2742;-1.3045,-.604,-1.1303;-3.4878,.2177,.3893;-2.3455,1.994,.808;-2.4239,-1.4267,-1.0169;-.4457,-.9359,-1.718;-3.5198,-1.02,-.2548;-4.3362,.5409,.9974;-2.4374,-2.3943,-1.5242;-4.3939,-1.6681,-.158;-.1152,2.851,-.5628;-1.0725,3.3741,-.4932;.7905,3.4594,-.619;2.6397,-.1352,1.1887; 0.6849055 0.4175667 0.3695441 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 825 825 825 825 825 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -657.043649229191 -657.055350385516 -0.011701156325 -657.065064966584 -0.009714581067 -657.066644773433 -0.001579806849 -657.066892675948 -0.000247902515 -657.066957299133 -0.000064623185 -657.066962618299 -0.000005319166 -657.066964320750 -0.000001702451 -657.066965264991 -0.000000944241 -657.066965474868 -0.000000209877 -657.066965529570 -0.000000054701 -657.066965544448 -0.000000014879 -657.066965547320 -0.000000002871 -657.066965548069 -0.000000000750 -657.066965548249 -0.000000000179 -657.066965548299 -0.000000000050 -657.066965548319 -0.000000000020 -657.066965548305 0.000000000014 -657.066965548 18 0.7845 6.537727957518e+02 -3.623115380743e+03 1.264337588612e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525800452 LenY= 7525109060 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7845 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 H C C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.01600 0.25042 -0.01456 0.00384 0.00534 -0.00052 0.00130 -0.01648 0.01971 0.00367 0.00368 0.08502 -0.04495 0.02682 -0.01184 0.01086 0.01017 0.00109 -0.00340 0.00121 0.00075 -0.00037 -0.00009 -0.00032 -0.00001 0.00049 0.00005 0.00003 -0.00007 -0.01121 0.00127 0.00111 -0.01287 71.50367 281.51485 -16.37127 17.16708 6.00802 -2.33718 -0.78683 -18.52244 88.08425 16.41329 16.46721 95.57347 -50.53678 30.14615 -13.30756 48.54465 45.45954 4.87592 -3.82566 1.36410 0.84449 -0.41690 -0.41836 -0.35471 -0.04402 0.55013 0.23430 0.13954 -0.33144 -12.60249 5.66865 4.97982 -57.52225 25.51429 100.45150 -5.84168 6.12564 2.14381 -0.83396 -0.28076 -6.60927 31.43065 5.85667 5.87591 34.10299 -18.03278 10.75690 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1.75547 1.77280 1.78056 1.78251 1.78782 1.80578 1.81402 1.82750 1.83165 1.84272 1.86262 1.86923 1.89772 1.91775 1.93653 1.94678 1.96559 1.99558 2.00223 2.01006 2.02902 2.03888 2.03910 2.05836 2.06058 2.07582 2.08126 2.08370 2.10552 2.11284 2.13908 2.15249 2.15519 2.17149 2.19414 2.20493 2.21048 2.23314 2.25956 2.27307 2.28346 2.30635 2.31558 2.32767 2.33587 2.34884 2.35785 2.37909 2.39046 2.40480 2.41823 2.42149 2.44388 2.46791 2.46939 2.48820 2.49173 2.51837 2.53900 2.54607 2.55390 2.57618 2.58199 2.59684 2.62005 2.62302 2.62984 2.63775 2.64873 2.65412 2.67815 2.68639 2.70244 2.70980 2.71674 2.71996 2.72966 2.73991 2.74290 2.75511 2.76426 2.76962 2.77110 2.77937 2.78672 2.80589 2.81149 2.81543 2.82310 2.83726 2.83964 2.84563 2.84999 2.86164 2.86924 2.87285 2.87778 2.89043 2.90197 2.90577 2.91665 2.92697 2.93333 2.93844 2.95339 2.95847 2.96245 2.97555 2.97944 2.99190 2.99687 3.00932 3.02245 3.02253 3.02904 3.03560 3.03926 3.04750 3.05095 3.06159 3.06742 3.07865 3.08223 3.09243 3.10184 3.10718 3.11273 3.11812 3.12426 3.13304 3.14490 3.15229 3.16347 3.16591 3.17539 3.17742 3.18420 3.19105 3.19661 3.21051 3.21652 3.23370 3.23448 3.24212 3.24473 3.25415 3.25909 3.26917 3.27729 3.28128 3.29427 3.30465 3.31205 3.31559 3.32335 3.33994 3.34276 3.34682 3.35483 3.36639 3.37875 3.38372 3.39531 3.40162 3.41537 3.42032 3.42638 3.43238 3.44193 3.44684 3.44883 3.46398 3.46659 3.47511 3.47552 3.48838 3.49105 3.49851 3.50127 3.51242 3.51460 3.52857 3.53699 3.54110 3.54755 3.55919 3.56318 3.56816 3.58468 3.58864 3.59586 3.61117 3.61254 3.61937 3.62206 3.62862 3.63889 3.65775 3.66311 3.66700 3.67730 3.68778 3.69631 3.70353 3.71414 3.73108 3.73862 3.75981 3.76563 3.77420 3.78251 3.79486 3.80999 3.81895 3.82044 3.82703 3.83234 3.84219 3.86244 3.87065 3.88798 3.89100 3.90036 3.90304 3.90735 3.91775 3.92374 3.93318 3.94097 3.94641 3.95700 3.96067 3.96453 3.97568 3.97583 3.99225 4.00470 4.01394 4.01990 4.03140 4.03564 4.04425 4.05032 4.05635 4.06161 4.06939 4.08078 4.08603 4.10963 4.12025 4.12463 4.12653 4.13792 4.14735 4.16182 4.16797 4.19388 4.20465 4.21530 4.22003 4.23273 4.23547 4.24988 4.25482 4.26144 4.27261 4.28436 4.30094 4.30622 4.30869 4.31957 4.32243 4.32621 4.33988 4.34716 4.35258 4.36434 4.37660 4.38847 4.39109 4.39530 4.40195 4.41094 4.41845 4.42293 4.43061 4.43837 4.45371 4.45882 4.46350 4.47177 4.48337 4.50552 4.51578 4.52682 4.53942 4.55060 4.58178 4.58685 4.59533 4.60292 4.62689 4.63537 4.65150 4.66425 4.68293 4.68962 4.70258 4.72098 4.73350 4.74083 4.75483 4.75975 4.77671 4.79184 4.80728 4.81897 4.82107 4.83246 4.84305 4.84494 4.85275 4.87514 4.87989 4.88860 4.89447 4.90282 4.91782 4.92873 4.94177 4.94927 4.97104 4.97768 4.98046 4.98310 5.02302 5.05146 5.06393 5.07224 5.07821 5.08620 5.09909 5.11761 5.13340 5.14410 5.17417 5.19274 5.19517 5.20250 5.21504 5.22017 5.23220 5.24147 5.26601 5.27589 5.28521 5.30649 5.30735 5.32560 5.35764 5.36687 5.37581 5.38872 5.39186 5.39473 5.40289 5.42778 5.42997 5.44224 5.45255 5.47192 5.47364 5.49016 5.49660 5.50375 5.53789 5.54976 5.58096 5.58892 5.60094 5.62366 5.65360 5.70714 5.72926 5.74220 5.76308 5.77683 5.79373 5.80939 5.82168 5.83215 5.85247 5.86209 5.91005 5.91625 5.93462 5.98780 6.02472 6.12004 6.19998 6.31953 6.34168 6.35793 6.47412 6.52586 6.68551 6.84593 6.93909 6.99531 7.22691 7.25606 22.87199 23.05887 23.14955 23.18935 23.28656 23.31339 23.34303 23.37278 23.48438 23.49195 23.53367 23.62983 23.70561 23.76992 24.18798 44.14171 2-A. -1.4940 0.2971 2.8546 3.2356 -87.7276 -95.8246 -91.8799 5.2651 -2.7788 1.3312 4.0831 -4.0139 -0.0692 5.2651 -2.7788 1.3312 4.7235 6.3077 17.0448 -22.9933 0.9004 2.3913 18.6312 -19.2700 7.6907 -5.6898 -2387.2671 -1294.7102 -911.0498 40.0379 -103.8374 36.2558 -4.1410 -9.4988 7.9878 -652.0965 -569.8365 -371.1423 24.9588 10.3129 -19.1658 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 AIMARA 2024-10-31T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-657.0669655 S2=0.784451 S2-1=0. S2A=0.750488 RMSD=6.220e-09 Dipole=0.2969021,0.902987,0.8467499 Quadrupole=-2.3022735,2.3344909,-0.0322174,4.6659551,-1.5767232,0.0041785 PG=C01 [X(C15H17O1)] 0 -1.6248859234 4.4470842475 -2.3153571807 0 -1.3558781979 2.3116732791 -2.3104545687 0 -1.1109573295 3.6596715992 -2.9124085159 0 -0.0486078161 3.9539626085 -2.8759264171 0 -1.6140616994 3.8746548793 -4.3104906179 0 -1.2461019502 4.8155652323 -4.7891881211 0 -2.3843838463 3.1552975736 -4.8989186513 0 -0.8795446689 2.0936795443 -0.9095740194 0 -1.4703997729 2.7008811646 -0.1962282357 0 -0.9807805724 1.0408978126 -0.6036810508 0 0.1754368546 2.3877206307 -0.7851417266 0 -1.0797090975 0.1459532289 -4.1908654121 0 -0.2463621393 0.7872012962 -3.5286786017 0 1.1322724318 1.0608402115 -3.1441752719 0 -2.3511385331 -0.2750826054 -4.7670136366 0 -3.0213777682 0.596475922 -4.8536827869 0 -2.2220825593 -0.7056814893 -5.7726498345 0 -2.8377671211 -1.0365871625 -4.1381219741 0 1.7808668491 2.2493157403 -3.7739742901 0 2.7352979516 3.0057190187 -3.0777100817 0 1.4231211482 2.6516922374 -5.0690004268 0 3.3197187712 4.1275584198 -3.6633197956 0 3.0055026085 2.7304339295 -2.0556623366 0 2.0088139877 3.7722512671 -5.6554297452 0 0.6709548167 2.0827191795 -5.6199577526 0 2.9583808722 4.5162005725 -4.9541081837 0 4.0542304968 4.7094681995 -3.1013389873 0 1.7172198104 4.0683419118 -6.6659924706 0 3.4113479665 5.3999701055 -5.4095406352 0 1.7664739282 0.2782161193 -2.2542785536 0 2.8096664364 0.4557407333 -1.9802420852 0 1.2591512844 -0.5708567846 -1.7901673127 0 -2.3422438185 1.8944426674 -2.5386111703 Gaussian 16 31-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C15H17O)] UM06 def2TZVPP SP #pM06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheckguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-1.6249,4.4471,-2.3154;-1.3559,2.3117,-2.3105;-1.111,3.6597,-2.9124;-.0486,3.954,-2.8759;-1.6141,3.8747,-4.3105;-1.2461,4.8156,-4.7892;-2.3844,3.1553,-4.8989;-.8795,2.0937,-.9096;-1.4704,2.7009,-.1962;-.9808,1.0409,-.6037;.1754,2.3877,-.7851;-1.0797,.146,-4.1909;-.2464,.7872,-3.5287;1.1323,1.0608,-3.1442;-2.3511,-.2751,-4.767;-3.0214,.5965,-4.8537;-2.2221,-.7057,-5.7726;-2.8378,-1.0366,-4.1381;1.7809,2.2493,-3.774;2.7353,3.0057,-3.0777;1.4231,2.6517,-5.069;3.3197,4.1276,-3.6633;3.0055,2.7304,-2.0557;2.0088,3.7723,-5.6554;.671,2.0827,-5.62;2.9584,4.5162,-4.9541;4.0542,4.7095,-3.1013;1.7172,4.0683,-6.666;3.4113,5.4,-5.4095;1.7665,.2782,-2.2543;2.8097,.4557,-1.9802;1.2592,-.5709,-1.7902;-2.3422,1.8944,-2.5386; chk=RAld_Eny_CPh_TS.chk Mem=57428MB NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allchec 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 1 12 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "RAld_Eny_CPh_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 1047.9417347121 33 33 33 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.152294 0.000000 1.113827 1.496474 0.000000 1.744150 2.173897 1.102962 0.000000 2.075657 2.551414 1.501321 2.124832 0.000000 2.529643 3.525003 2.208315 2.415972 1.117970 0.000000 2.986694 2.910270 2.412930 3.191585 1.207112 2.015990 0.000000 2.840823 1.495621 2.552886 2.831546 3.908660 4.753360 4.393910 0.000000 2.750236 2.152801 2.902777 3.282147 4.280834 5.061371 4.812189 1.107549 0.000000 3.866111 2.160705 3.493586 3.810248 4.708679 5.642427 4.988973 1.100985 1.778002 0.000000 3.134278 2.162704 2.792478 2.621963 4.223904 4.893627 4.905611 1.102238 1.775857 1.784292 0.000000 4.723820 2.881416 3.739204 4.158506 3.768695 4.710727 3.355543 3.821070 4.757880 3.698460 4.266130 0.000000 4.094780 2.244796 3.062417 3.239378 3.466151 4.337751 3.472258 2.994581 4.033071 3.026441 3.204149 1.242641 0.000000 4.444717 2.906986 3.440889 3.136334 4.101243 4.739271 4.453397 3.179246 4.260754 3.304467 2.870746 2.612554 1.457173 0.000000 5.370002 3.703584 4.523262 5.173266 4.239342 5.209251 3.433076 4.759881 5.524866 4.576355 5.415663 1.457995 2.663082 4.068470 0.000000 4.818762 3.490530 4.098954 4.901183 3.608608 4.577825 2.637305 4.731285 5.340968 4.735405 5.475510 2.100565 3.081026 4.515624 1.102881 0.000000 6.233820 4.673493 5.335905 5.901464 4.846347 5.692442 3.961932 5.769605 6.577703 5.595499 6.339753 2.128929 3.341792 4.613152 1.101533 1.782971 0.000000 5.904592 4.092336 5.151611 5.854753 5.064333 6.099588 4.284421 4.904766 5.601508 4.500735 5.661074 2.119422 3.226919 4.598733 1.101000 1.792383 1.777708 0.000000 4.307772 3.461928 3.330773 2.656932 3.801989 4.096198 4.408584 3.912391 4.855400 4.374669 3.395538 3.575028 2.511495 1.493250 4.942892 5.192225 5.361932 5.679924 0.000000 4.655096 4.219965 3.904953 2.947883 4.603447 4.696408 5.436020 4.312739 5.107226 4.877559 3.491516 4.896086 3.743727 2.521242 6.284047 6.488285 6.753726 6.965900 1.402807 0.000000 4.482893 3.930398 3.476847 2.944736 3.360871 3.447520 3.844430 4.786907 5.667344 5.320947 4.469658 3.648837 2.938723 2.514032 4.785629 4.901413 5.005456 5.711839 1.402491 2.410888 0.000000 5.134999 5.195083 4.518150 3.463488 4.982467 4.752647 5.916822 5.417896 6.082875 6.114177 4.604069 5.957050 4.888051 3.802525 7.263609 7.354931 7.649905 8.050371 2.430659 1.393919 2.784098 0.000000 4.945182 4.388841 4.306128 3.390788 5.266295 5.467731 6.108641 4.100313 4.846862 4.566534 3.121049 5.284656 4.064548 2.735214 6.714027 6.978967 7.276712 7.257471 2.164210 1.092417 3.404459 2.152963 0.000000 4.981492 4.964202 4.155696 3.462895 3.865822 3.526096 4.500348 5.803737 6.561680 6.474421 5.384970 4.983368 4.303419 3.798220 6.014930 6.002597 6.161664 6.994033 2.431289 2.785676 1.393768 2.411061 3.877770 0.000000 4.667065 3.887581 3.604554 3.398386 3.185442 3.440019 3.317441 4.959020 5.863818 5.382997 4.869703 2.976271 2.625507 2.717821 3.926804 4.053322 4.020965 4.923113 2.160397 3.402420 1.092263 3.876306 4.309739 2.155376 0.000000 5.289056 5.519210 4.632677 3.698234 4.661873 4.218352 5.513641 6.079189 6.748845 6.820626 5.445685 5.998981 5.119342 4.306976 7.154187 7.150653 7.401031 8.068123 2.813898 2.419130 2.417977 1.395615 3.404728 1.395346 3.405511 0.000000 5.739249 5.970276 5.274176 4.177904 5.855638 5.563597 6.863126 5.999027 6.557105 6.711784 5.079402 6.954860 5.836257 4.674629 8.285467 8.369686 8.709297 9.032813 3.416573 2.154740 3.876709 1.092680 2.471810 3.403746 4.968884 2.161248 0.000000 5.499195 5.612533 4.717519 4.182802 4.084524 3.586365 4.558437 6.616557 7.340893 7.293576 6.307613 5.416105 4.946137 4.668022 6.246839 6.147571 6.253596 7.293719 3.417115 3.878327 2.154942 3.404049 4.970394 1.092673 2.476198 2.161390 4.310385 0.000000 5.987121 6.470576 5.451197 4.525642 5.365561 4.734787 6.236168 7.042231 7.635127 7.835087 6.397643 7.018508 6.180139 5.399455 8.113280 8.047515 8.315430 9.060751 3.906427 3.409826 3.409112 2.162571 4.305767 2.162645 4.307921 1.092541 2.493569 2.494389 0.000000 5.374431 3.726552 4.488540 4.146333 5.346999 6.007405 5.700995 3.479303 4.536764 3.294475 3.023205 3.445086 2.436118 1.344109 4.855379 5.457263 5.408842 5.145543 2.488959 3.009307 3.697829 4.383538 2.754635 4.882094 3.972932 5.164323 5.058393 5.816416 6.236478 0.000000 5.975649 4.572230 5.148339 4.605381 6.057095 6.583882 6.540981 4.176057 5.151925 4.074901 3.478502 4.484425 3.441923 2.129445 5.910508 6.502118 6.407008 6.227118 2.737301 2.777113 4.035485 4.071259 2.284353 5.014739 4.524232 5.035209 4.571651 6.016692 6.047108 1.093097 0.000000 5.811474 3.926583 4.977370 4.833539 5.862590 6.654620 6.068271 3.528345 4.549215 3.003797 3.307218 3.427453 2.670826 2.124116 4.688634 5.391727 5.291251 4.744949 3.487270 4.077827 4.600267 5.461661 3.744162 5.862153 4.696247 6.227042 6.116655 6.745788 7.306339 1.092566 1.869259 0.000000 2.660907 1.095013 2.184451 3.100995 2.755185 3.847022 2.676300 2.198396 2.626255 2.515169 3.107522 2.716828 2.568840 3.624067 3.110096 2.739616 4.151396 3.375635 4.318808 5.225609 4.599377 6.189475 5.434198 5.672074 4.313874 6.387868 7.011128 6.183879 7.323577 4.424319 5.378087 4.428083 0.000000 C15H17O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:.817,-1.2667,2.7628;1.6108,.184,1.3852;.676,-.9393,1.7076;-.3833,-.6347,1.6665;.8374,-2.2003,.9091;.0067,-2.9363,1.0438;1.7797,-2.4708,.2048;1.4744,1.437,2.1902;1.7831,1.2637,3.2397;2.1061,2.247,1.794;.4324,1.7956,2.2167;2.1811,.433,-1.4282;1.2307,.8275,-.7315;-.0504,1.5089,-.5986;3.4165,-.2342,-1.8212;3.5686,-1.126,-1.1905;3.3878,-.5623,-2.8723;4.2824,.4357,-1.7045;-1.2624,.6434,-.4906;-2.369,1.0411,.2742;-1.3045,-.604,-1.1303;-3.4878,.2177,.3893;-2.3455,1.994,.808;-2.4239,-1.4267,-1.0169;-.4457,-.9359,-1.718;-3.5198,-1.02,-.2548;-4.3362,.5409,.9974;-2.4374,-2.3943,-1.5242;-4.3939,-1.6681,-.158;-.1152,2.851,-.5628;-1.0725,3.3741,-.4932;.7905,3.4594,-.619;2.6397,-.1352,1.1887; 0.6849055 0.4175667 0.3695441 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 825 825 825 825 825 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.637409734700 -656.658982918077 -0.021573183377 -656.658038797247 0.000944120829 -656.659735438093 -0.001696640846 -656.659750370342 -0.000014932249 -656.659758701473 -0.000008331131 -656.659759432154 -0.000000730680 -656.659759903774 -0.000000471620 -656.659760098515 -0.000000194741 -656.659760245834 -0.000000147319 -656.659760283934 -0.000000038101 -656.659760290838 -0.000000006904 -656.659760292365 -0.000000001527 -656.659760292839 -0.000000000474 -656.659760293077 -0.000000000238 -656.659760293148 -0.000000000071 -656.659760293165 -0.000000000017 -656.659760293162 0.000000000003 -656.659760293 18 0.7918 6.529270687064e+02 -3.622243328594e+03 1.264718468763e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525800452 LenY= 7525109060 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7918 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 H C C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.01619 0.21564 -0.01499 0.00399 0.00496 -0.00047 0.00088 -0.01708 0.01917 0.00365 0.00363 0.06663 -0.03819 0.02783 -0.01031 0.01054 0.01008 0.00124 -0.00374 0.00121 0.00066 -0.00044 -0.00013 -0.00041 -0.00007 0.00051 0.00006 0.00004 -0.00010 -0.01084 0.00134 0.00129 -0.01362 72.35745 242.42385 -16.85001 17.81814 5.57624 -2.12130 -0.53506 -19.20644 85.67412 16.32137 16.24652 74.90398 -42.93792 31.28449 -11.58835 47.09765 45.03910 5.56121 -4.20058 1.36424 0.73738 -0.49624 -0.56833 -0.46204 -0.33180 0.57799 0.24601 0.17805 -0.42690 -12.19062 5.98347 5.74711 -60.88016 25.81894 86.50286 -6.01250 6.35796 1.98974 -0.75693 -0.19092 -6.85333 30.57066 5.82387 5.79716 26.72760 -15.32132 11.16308 -4.13501 16.80561 16.07107 1.98438 -1.49887 0.48679 0.26311 -0.17707 -0.20280 -0.16487 -0.11839 0.20624 0.08778 0.06353 -0.15233 -4.34992 2.13505 2.05071 -21.72355 24.13585 80.86389 -5.62056 5.94349 1.86003 -0.70759 -0.17848 -6.40658 28.57781 5.44422 5.41926 24.98528 -14.32255 10.43538 -3.86546 15.71009 15.02343 1.85502 -1.40116 0.45506 0.24596 -0.16553 -0.18958 -0.15412 -0.11068 0.19280 0.08206 0.05939 -0.14240 -4.06635 1.99587 1.91703 -20.30743 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 -0.004098 -0.322264 -0.002711 0.009466 -0.005906 -0.001067 -0.008155 -0.011556 -0.007270 -0.006629 -0.002415 -0.245876 0.112055 -0.004990 0.003108 0.001838 -0.000208 0.008588 0.003900 0.002585 0.000297 0.002348 0.001391 0.002032 0.002358 -0.000045 0.001058 0.000780 0.000966 0.033869 -0.003063 -0.004304 0.054982 0.002757 -0.346864 0.007582 -0.004212 0.015101 0.003200 0.017490 0.001891 -0.000033 0.011709 0.004527 -0.145825 0.006934 -0.031850 -0.003830 0.001525 -0.001619 -0.005420 -0.001344 -0.003217 -0.002389 -0.000401 -0.000262 -0.000414 -0.002345 -0.001964 -0.000493 -0.000415 -0.000437 0.040440 0.003626 0.004315 -0.042876 0.001341 0.669128 -0.004872 -0.005254 -0.009194 -0.002133 -0.009335 0.009665 0.007303 -0.005080 -0.002112 0.391701 -0.118989 0.036841 0.000722 -0.003363 0.001827 -0.003167 -0.002556 0.000632 0.002092 -0.001946 -0.001130 -0.001619 -0.000013 0.002009 -0.000565 -0.000366 -0.000528 -0.074310 -0.000562 -0.000011 -0.012107 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 0.006526 -0.106084 0.012336 0.008426 -0.002880 0.003331 -0.004398 -0.000094 0.000072 0.004496 -0.008225 -0.014138 -0.046362 -0.018403 -0.007245 -0.006741 -0.004526 -0.000413 -0.000887 -0.003446 -0.000572 0.000700 -0.001946 0.001497 0.002121 -0.000787 -0.000056 0.000929 0.000658 -0.002119 0.002308 -0.006167 -0.036722 -0.004019 0.324180 -0.006542 -0.003953 0.001898 0.000279 -0.000079 0.000133 0.001444 0.001488 -0.005203 0.194970 -0.068983 0.003491 0.001798 -0.001941 -0.006426 -0.002762 -0.000107 0.003866 0.003884 -0.000863 0.000401 -0.000379 0.001068 0.002957 0.000049 0.000515 0.000239 -0.006573 0.000590 0.000078 -0.007806 -0.006924 -0.329598 -0.009157 -0.001318 -0.004218 0.000045 -0.005794 0.015358 0.007784 0.005532 0.007083 -0.240530 0.072440 -0.002155 -0.002040 0.000240 0.004976 -0.000888 0.002274 -0.002690 -0.002597 0.001463 0.000269 0.001435 0.000569 -0.002698 0.000044 0.000327 -0.000105 -0.003619 -0.000960 -0.000743 -0.005391 0.8476 -0.5299 -0.028 0.3291 0.4835 0.8111 0.4163 0.6967 -0.5842 -0.008 -0.0044 0.0125 -4.293 -2.357 6.65 -1.532 -0.841 2.373 -1.432 -0.786 2.218 1 H 1 0.3106 0.9324 0.185 0.9096 -0.2349 -0.3428 0.2761 -0.2747 0.921 -0.4476 -0.417 0.8646 -60.065 -55.961 116.026 -21.433 -19.968 41.401 -20.035 -18.667 38.702 2 C 13 0.8592 -0.4484 0.2463 -0.0067 0.4715 0.8818 0.5116 0.7593 -0.4021 -0.011 -0.0097 0.0207 -1.479 -1.304 2.783 -0.528 -0.465 0.993 -0.493 -0.435 0.928 3 C 13 -0.4565 0.8631 -0.2162 0.0882 0.2857 0.9543 0.8854 0.4165 -0.2065 -0.0083 -0.006 0.0144 -4.449 -3.209 7.658 -1.588 -1.145 2.733 -1.484 -1.07 2.554 4 H 1 -0.3219 0.1191 0.9393 0.9362 0.1882 0.2969 -0.1414 0.9749 -0.1721 -0.0104 -0.0059 0.0163 -1.393 -0.789 2.182 -0.497 -0.282 0.779 -0.465 -0.263 0.728 5 C 13 0.8488 -0.4578 -0.2644 0.2207 -0.1475 0.9641 0.4804 0.8767 0.0242 -0.003 -0.0021 0.005 -1.574 -1.107 2.682 -0.562 -0.395 0.957 -0.525 -0.369 0.895 6 H 1 0.4042 0.2421 0.8821 0.9016 0.0572 -0.4288 -0.1543 0.9686 -0.1952 -0.011 -0.0084 0.0194 0.793 0.608 -1.401 0.283 0.217 -0.5 0.265 0.203 -0.467 7 O 17 0.9947 0.0803 -0.0643 -0.1029 0.785 -0.6109 0.0014 0.6143 0.7891 -0.0116 -0.01 0.0216 -1.553 -1.348 2.901 -0.554 -0.481 1.035 -0.518 -0.45 0.968 8 C 13 0.962 0.192 -0.1942 -0.2654 0.8245 -0.4997 0.0642 0.5323 0.8441 -0.0075 -0.0048 0.0123 -4.027 -2.547 6.574 -1.437 -0.909 2.346 -1.343 -0.85 2.193 9 H 1 0.967 -0.1698 -0.1899 0.1296 -0.3139 0.9406 0.2193 0.9341 0.2816 -0.0077 -0.0067 0.0144 -4.114 -3.586 7.7 -1.468 -1.28 2.748 -1.372 -1.196 2.568 10 H 1 0.8679 0.4266 0.2544 0.012 -0.5301 0.8478 -0.4966 0.7328 0.4653 -0.008 -0.0066 0.0146 -4.259 -3.529 7.789 -1.52 -1.259 2.779 -1.421 -1.177 2.598 11 H 1 0.8256 -0.4277 -0.3679 0.5125 0.8413 0.1721 0.2359 -0.3306 0.9138 -0.3254 -0.2036 0.5291 -43.67 -27.325 70.996 -15.583 -9.75 25.333 -14.567 -9.115 23.682 12 C 13 0.1735 -0.3516 0.9199 0.4886 0.8417 0.2296 0.8551 -0.4097 -0.3179 -0.1597 -2.0E-4 0.1599 -21.429 -0.03 21.459 -7.646 -0.011 7.657 -7.148 -0.01 7.158 13 C 13 0.4527 0.8917 0.0044 0.8851 -0.4488 -0.123 0.1077 -0.0595 0.9924 -0.0412 0.0039 0.0373 -5.529 0.517 5.012 -1.973 0.185 1.788 -1.844 0.173 1.672 14 C 13 0.519 0.8503 0.0873 -0.3152 0.0955 0.9442 0.7946 -0.5175 0.3176 -0.0085 -1.0E-4 0.0085 -1.135 -0.011 1.147 -0.405 -0.004 0.409 -0.379 -0.004 0.383 15 C 13 0.6504 0.5903 0.4781 -0.2508 -0.4272 0.8687 0.717 -0.6848 -0.1298 -0.0057 -0.0029 0.0086 -3.045 -1.558 4.603 -1.087 -0.556 1.643 -1.016 -0.52 1.536 16 H 1 0.8156 0.2891 0.5012 0.0442 0.8325 -0.5522 -0.5769 0.4726 0.6662 -0.0058 -0.0052 0.0109 -3.074 -2.753 5.827 -1.097 -0.982 2.079 -1.025 -0.918 1.944 17 H 1 0.1034 0.9084 0.4052 0.1911 -0.418 0.8881 0.9761 -0.0144 -0.2168 -0.0059 -0.0033 0.0092 -3.129 -1.784 4.912 -1.116 -0.637 1.753 -1.044 -0.595 1.639 18 H 1 -0.0561 -0.6155 0.7861 0.2031 0.7639 0.6126 0.9775 -0.1941 -0.0821 -0.0043 2.0E-4 0.0041 -0.581 0.033 0.548 -0.207 0.012 0.196 -0.194 0.011 0.183 19 C 13 0.2994 0.9246 0.2355 -0.6151 -0.0016 0.7884 0.7294 -0.3809 0.5683 -0.005 -0.0024 0.0074 -0.673 -0.319 0.993 -0.24 -0.114 0.354 -0.225 -0.106 0.331 20 C 13 -0.4016 0.7256 0.5588 0.7192 0.6276 -0.2981 0.567 -0.2821 0.7739 -0.0041 -0.0018 0.0059 -0.546 -0.243 0.79 -0.195 -0.087 0.282 -0.182 -0.081 0.263 21 C 13 0.1998 -0.5133 0.8346 -0.0684 0.8424 0.5345 0.9774 0.1639 -0.1332 -0.0031 5.0E-4 0.0026 -0.41 0.063 0.347 -0.146 0.023 0.124 -0.137 0.021 0.116 22 C 13 0.4833 0.6902 -0.5386 0.2606 0.4739 0.8411 0.8358 -0.5468 0.0492 -0.0018 -9.0E-4 0.0027 -0.978 -0.456 1.434 -0.349 -0.163 0.512 -0.326 -0.152 0.478 23 H 1 0.2419 -0.597 0.7649 -0.3876 0.6632 0.6403 0.8895 0.4514 0.071 -0.0029 1.0E-4 0.0028 -0.384 0.013 0.371 -0.137 0.005 0.132 -0.128 0.004 0.124 24 C 13 -0.3493 0.9356 -0.0504 -0.3146 -0.0664 0.9469 0.8826 0.3466 0.3176 -0.0032 -4.0E-4 0.0036 -1.69 -0.218 1.908 -0.603 -0.078 0.681 -0.564 -0.073 0.636 25 H 1 -0.2779 0.796 0.5378 0.8175 0.4899 -0.3027 0.5044 -0.3555 0.7869 -0.0035 -0.0016 0.0051 -0.471 -0.216 0.688 -0.168 -0.077 0.245 -0.157 -0.072 0.229 26 C 13 -0.0413 -0.4374 0.8983 0.0187 0.8986 0.4384 0.999 -0.0349 0.0289 -6.0E-4 -5.0E-4 0.0011 -0.314 -0.252 0.566 -0.112 -0.09 0.202 -0.105 -0.084 0.189 27 H 1 -0.4516 0.8863 -0.1025 -0.3238 -0.0557 0.9445 0.8314 0.4597 0.3121 -9.0E-4 -6.0E-4 0.0015 -0.494 -0.299 0.793 -0.176 -0.107 0.283 -0.165 -0.1 0.265 28 H 1 -0.3518 0.7534 0.5555 0.1195 -0.5524 0.825 0.9284 0.3566 0.1043 -8.0E-4 -4.0E-4 0.0012 -0.439 -0.226 0.664 -0.156 -0.081 0.237 -0.146 -0.075 0.222 29 H 1 0.061 0.0324 0.9976 0.9612 0.2676 -0.0674 -0.2691 0.963 -0.0149 -0.0748 0.0337 0.0411 -10.041 4.528 5.514 -3.583 1.616 1.967 -3.349 1.51 1.839 30 C 13 0.9191 -0.3091 -0.2444 0.2778 0.0683 0.9582 0.2795 0.9486 -0.1486 -0.004 -5.0E-4 0.0045 -2.132 -0.245 2.378 -0.761 -0.088 0.848 -0.711 -0.082 0.793 31 H 1 0.8854 0.4634 0.0366 -0.0745 0.0638 0.9952 -0.4588 0.8839 -0.091 -0.0075 -1.0E-4 0.0076 -4.017 -0.035 4.051 -1.433 -0.012 1.446 -1.34 -0.012 1.351 32 H 1 PT9285.600S 2024-10-31T16:21:37.000 -19.20363 -10.32384 -10.26741 -10.25597 -10.24727 -10.24316 -10.24280 -10.24252 -10.24197 -10.24178 -10.24124 -10.23969 -10.23836 -10.23648 -10.23201 -10.22398 -1.06730 -0.87610 -0.82566 -0.80311 -0.77916 -0.75766 -0.74201 -0.72440 -0.69534 -0.63325 -0.61531 -0.61254 -0.58122 -0.55068 -0.53427 -0.49367 -0.49184 -0.47025 -0.46750 -0.46429 -0.45689 -0.44929 -0.43643 -0.43151 -0.42629 -0.42562 -0.41553 -0.41241 -0.39082 -0.38874 -0.38380 -0.37246 -0.35546 -0.35366 -0.35215 -0.33447 -0.28546 -0.27614 -0.26975 -0.26796 -0.24145 -0.17646 -0.03870 -0.02146 -0.00530 0.00985 0.04328 0.04677 0.05654 0.06268 0.06744 0.07924 0.08345 0.09104 0.09465 0.10327 0.10723 0.10783 0.11618 0.12041 0.12282 0.13318 0.13491 0.13974 0.14900 0.15410 0.15802 0.16694 0.17048 0.17805 0.18733 0.19188 0.20235 0.20872 0.21870 0.21954 0.22325 0.22846 0.23460 0.24093 0.24327 0.24662 0.24881 0.25750 0.26314 0.26861 0.27188 0.28016 0.28445 0.28868 0.29363 0.29764 0.30815 0.31920 0.32174 0.32698 0.33521 0.33687 0.34198 0.34592 0.35884 0.36138 0.36718 0.37312 0.37864 0.38344 0.38786 0.39006 0.39409 0.39651 0.39810 0.40266 0.40488 0.40994 0.41769 0.42563 0.42698 0.43116 0.43775 0.44270 0.44989 0.45053 0.45155 0.45461 0.45648 0.46650 0.47011 0.47322 0.48093 0.48832 0.49540 0.49802 0.51049 0.51549 0.51773 0.52735 0.53405 0.53555 0.54286 0.54905 0.55245 0.56336 0.58305 0.59178 0.60056 0.60449 0.61710 0.61926 0.62097 0.63000 0.63738 0.64249 0.65553 0.66467 0.67085 0.67639 0.68257 0.69153 0.69854 0.71144 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1.64008 1.64730 1.65466 1.66188 1.67206 1.68826 1.70834 1.72412 1.72738 1.73327 1.74338 1.76034 1.76614 1.77591 1.78020 1.78792 1.80597 1.81254 1.84082 1.86006 1.88012 1.89254 1.91081 1.93432 1.94386 1.94795 1.97296 1.98130 1.99751 2.00344 2.00565 2.01779 2.02479 2.03588 2.04758 2.05216 2.08367 2.09386 2.09723 2.11650 2.13372 2.14792 2.14868 2.17929 2.20266 2.20502 2.22594 2.24490 2.25330 2.26363 2.27623 2.28616 2.29835 2.31591 2.33233 2.34706 2.35723 2.36105 2.38625 2.40327 2.40967 2.42408 2.43305 2.45427 2.47779 2.48736 2.49221 2.50990 2.51433 2.53023 2.55225 2.55388 2.56260 2.57435 2.58228 2.58504 2.61094 2.62142 2.62690 2.64037 2.64925 2.65107 2.66195 2.67045 2.67383 2.68473 2.68816 2.69476 2.69941 2.70608 2.71344 2.73332 2.73748 2.74388 2.74904 2.76036 2.76740 2.76970 2.77272 2.78173 2.79056 2.79610 2.80658 2.81323 2.81855 2.82377 2.84366 2.84678 2.85858 2.86527 2.87191 2.87581 2.88794 2.89763 2.89949 2.91536 2.91941 2.92655 2.93593 2.93882 2.94517 2.95056 2.95813 2.96644 2.96923 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1.67283 1.68914 1.71085 1.72532 1.72976 1.73722 1.74618 1.76090 1.76824 1.77922 1.78119 1.78997 1.80801 1.81321 1.84316 1.86289 1.88014 1.89333 1.91104 1.93444 1.94398 1.94940 1.97424 1.98175 1.99887 2.00481 2.00679 2.01929 2.02761 2.03638 2.05002 2.05567 2.08375 2.09555 2.10054 2.11758 2.13859 2.14871 2.15065 2.18108 2.20559 2.21479 2.22814 2.24570 2.25524 2.26426 2.27952 2.28906 2.30001 2.31708 2.33435 2.34755 2.36029 2.36280 2.38798 2.40521 2.41009 2.42483 2.43301 2.45682 2.47839 2.48802 2.49580 2.51203 2.51444 2.53026 2.55240 2.55725 2.56348 2.57590 2.58486 2.58696 2.61954 2.62016 2.63105 2.64148 2.65112 2.65197 2.66286 2.67171 2.67557 2.68253 2.68976 2.69723 2.70158 2.70591 2.71433 2.73381 2.73694 2.74472 2.75064 2.75938 2.76803 2.77071 2.77218 2.78290 2.79176 2.79795 2.80613 2.81738 2.81928 2.82687 2.84581 2.84819 2.86052 2.87123 2.87517 2.87957 2.88905 2.89823 2.90149 2.91641 2.91977 2.92943 2.93935 2.94167 2.94744 2.95416 2.95989 2.96844 2.97009 2.97972 2.98231 2.99468 2.99703 3.00719 3.01707 3.02142 3.02338 3.03407 3.03949 3.04765 3.06557 3.06644 3.07605 3.08301 3.08496 3.09199 3.09613 3.10355 3.10819 3.11969 3.12408 3.13724 3.14147 3.15239 3.15536 3.15922 3.16371 3.17630 3.17989 3.19355 3.19825 3.20844 3.21232 3.21939 3.22728 3.23878 3.24403 3.24704 3.25305 3.26150 3.27309 3.28699 3.29129 3.29951 3.30761 3.31367 3.31887 3.32026 3.32949 3.33520 3.33888 3.34926 3.35441 3.36246 3.36747 3.37784 3.37994 3.38471 3.39070 3.40217 3.40865 3.41677 3.42379 3.42776 3.43059 3.44327 3.44848 3.45404 3.46681 3.47092 3.47823 3.49250 3.49581 3.50018 3.50736 3.51408 3.52365 3.53501 3.54316 3.54876 3.55578 3.56567 3.57198 3.57932 3.59167 3.60232 3.61138 3.63285 3.64318 3.64453 3.65484 3.66774 3.67194 3.68502 3.69029 3.69434 3.70034 3.70446 3.72294 3.72770 3.74736 3.75162 3.75874 3.76666 3.76839 3.77583 3.77892 3.79107 3.79983 3.80156 3.81190 3.81761 3.82344 3.83155 3.83454 3.84527 3.85804 3.87083 3.87650 3.88634 3.89245 3.89937 3.90626 3.91062 3.91488 3.91964 3.93139 3.93449 3.95321 3.96814 3.96974 3.97455 3.98259 3.99036 4.00492 4.01270 4.03238 4.04309 4.05252 4.06150 4.06390 4.07187 4.08683 4.08705 4.09799 4.10586 4.12255 4.13013 4.13638 4.14631 4.15394 4.15494 4.16383 4.17712 4.17931 4.18297 4.19502 4.20453 4.21477 4.21918 4.22464 4.23321 4.23726 4.24408 4.25116 4.25469 4.26259 4.28327 4.28899 4.29018 4.29614 4.31058 4.32732 4.34479 4.35337 4.36594 4.37879 4.40898 4.40972 4.41323 4.42559 4.44038 4.45793 4.47072 4.47485 4.49799 4.50359 4.50829 4.53371 4.54004 4.55337 4.56866 4.57217 4.58938 4.60346 4.61688 4.62663 4.63615 4.63766 4.64455 4.65701 4.66317 4.68295 4.68826 4.69431 4.70755 4.71080 4.72158 4.73486 4.74121 4.75223 4.76527 4.78026 4.78501 4.80442 4.82755 4.84526 4.85789 4.86904 4.88212 4.89175 4.89846 4.90482 4.92790 4.94603 4.95895 4.96995 4.98554 4.98830 5.01023 5.01612 5.02510 5.03999 5.04960 5.06879 5.08680 5.10702 5.11127 5.11442 5.13439 5.15988 5.16623 5.17451 5.19052 5.20323 5.20442 5.21850 5.23078 5.23877 5.24087 5.24989 5.25779 5.27492 5.28615 5.29178 5.31274 5.33466 5.35897 5.36246 5.37891 5.40850 5.44289 5.48999 5.51472 5.52920 5.54237 5.57024 5.57149 5.59379 5.60829 5.61272 5.63928 5.65158 5.68118 5.70172 5.76081 5.78044 5.80342 5.88091 5.95832 6.06819 6.08580 6.21735 6.33279 6.46512 6.55866 6.60465 6.78001 6.86893 7.08510 7.12142 22.74754 22.93560 23.02355 23.06336 23.15931 23.18557 23.21459 23.24564 23.35036 23.36076 23.40317 23.50158 23.57321 23.63946 24.05156 43.92541 2-A. -1.6666 0.3061 2.8528 3.3181 -88.3654 -95.7979 -92.9653 5.6269 -3.1625 1.4985 4.0108 -3.4217 -0.5891 5.6269 -3.1625 1.4985 1.7390 7.1018 16.8784 -24.8026 0.7040 2.7431 18.9872 -19.8536 7.8701 -6.1015 -2402.2955 -1298.1371 -926.9841 43.9653 -110.3908 38.6407 -5.5049 -10.6059 9.1080 -658.2379 -578.1033 -375.2930 27.4168 10.7402 -18.9541 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 AIMARA 2024-10-31T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-656.6597603 S2=0.791806 S2-1=0. S2A=0.750681 RMSD=3.457e-09 Dipole=0.3575674,0.9329672,0.8401533 Quadrupole=-2.6263963,2.5803789,0.0460174,4.8411516,-1.2989451,-0.3812611 PG=C01 [X(C15H17O1)] 0 -1.6248859234 4.4470842475 -2.3153571807 0 -1.3558781979 2.3116732791 -2.3104545687 0 -1.1109573295 3.6596715992 -2.9124085159 0 -0.0486078161 3.9539626085 -2.8759264171 0 -1.6140616994 3.8746548793 -4.3104906179 0 -1.2461019502 4.8155652323 -4.7891881211 0 -2.3843838463 3.1552975736 -4.8989186513 0 -0.8795446689 2.0936795443 -0.9095740194 0 -1.4703997729 2.7008811646 -0.1962282357 0 -0.9807805724 1.0408978126 -0.6036810508 0 0.1754368546 2.3877206307 -0.7851417266 0 -1.0797090975 0.1459532289 -4.1908654121 0 -0.2463621393 0.7872012962 -3.5286786017 0 1.1322724318 1.0608402115 -3.1441752719 0 -2.3511385331 -0.2750826054 -4.7670136366 0 -3.0213777682 0.596475922 -4.8536827869 0 -2.2220825593 -0.7056814893 -5.7726498345 0 -2.8377671211 -1.0365871625 -4.1381219741 0 1.7808668491 2.2493157403 -3.7739742901 0 2.7352979516 3.0057190187 -3.0777100817 0 1.4231211482 2.6516922374 -5.0690004268 0 3.3197187712 4.1275584198 -3.6633197956 0 3.0055026085 2.7304339295 -2.0556623366 0 2.0088139877 3.7722512671 -5.6554297452 0 0.6709548167 2.0827191795 -5.6199577526 0 2.9583808722 4.5162005725 -4.9541081837 0 4.0542304968 4.7094681995 -3.1013389873 0 1.7172198104 4.0683419118 -6.6659924706 0 3.4113479665 5.3999701055 -5.4095406352 0 1.7664739282 0.2782161193 -2.2542785536 0 2.8096664364 0.4557407333 -1.9802420852 0 1.2591512844 -0.5708567846 -1.7901673127 0 -2.3422438185 1.8944426674 -2.5386111703 Gaussian 16 31-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C15H17O)] UPBE1PBE def2TZVPP SP #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:-1.6249,4.4471,-2.3154;-1.3559,2.3117,-2.3105;-1.111,3.6597,-2.9124;-.0486,3.954,-2.8759;-1.6141,3.8747,-4.3105;-1.2461,4.8156,-4.7892;-2.3844,3.1553,-4.8989;-.8795,2.0937,-.9096;-1.4704,2.7009,-.1962;-.9808,1.0409,-.6037;.1754,2.3877,-.7851;-1.0797,.146,-4.1909;-.2464,.7872,-3.5287;1.1323,1.0608,-3.1442;-2.3511,-.2751,-4.767;-3.0214,.5965,-4.8537;-2.2221,-.7057,-5.7726;-2.8378,-1.0366,-4.1381;1.7809,2.2493,-3.774;2.7353,3.0057,-3.0777;1.4231,2.6517,-5.069;3.3197,4.1276,-3.6633;3.0055,2.7304,-2.0557;2.0088,3.7723,-5.6554;.671,2.0827,-5.62;2.9584,4.5162,-4.9541;4.0542,4.7095,-3.1013;1.7172,4.0683,-6.666;3.4113,5.4,-5.4095;1.7665,.2782,-2.2543;2.8097,.4557,-1.9802;1.2592,-.5709,-1.7902;-2.3422,1.8944,-2.5386; chk=RAld_Eny_CPh_TS.chk Mem=57428MB NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 1 12 12 1 12 1 16 12 1 1 1 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 1 1 1 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 1 0 1 0 0 1 1 1 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1 1 1 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "RAld_Eny_CPh_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 1047.9417347121 33 33 33 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0379190660 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.152294 0.000000 1.113827 1.496474 0.000000 1.744150 2.173897 1.102962 0.000000 2.075657 2.551414 1.501321 2.124832 0.000000 2.529643 3.525003 2.208315 2.415972 1.117970 0.000000 2.986694 2.910270 2.412930 3.191585 1.207112 2.015990 0.000000 2.840823 1.495621 2.552886 2.831546 3.908660 4.753360 4.393910 0.000000 2.750236 2.152801 2.902777 3.282147 4.280834 5.061371 4.812189 1.107549 0.000000 3.866111 2.160705 3.493586 3.810248 4.708679 5.642427 4.988973 1.100985 1.778002 0.000000 3.134278 2.162704 2.792478 2.621963 4.223904 4.893627 4.905611 1.102238 1.775857 1.784292 0.000000 4.723820 2.881416 3.739204 4.158506 3.768695 4.710727 3.355543 3.821070 4.757880 3.698460 4.266130 0.000000 4.094780 2.244796 3.062417 3.239378 3.466151 4.337751 3.472258 2.994581 4.033071 3.026441 3.204149 1.242641 0.000000 4.444717 2.906986 3.440889 3.136334 4.101243 4.739271 4.453397 3.179246 4.260754 3.304467 2.870746 2.612554 1.457173 0.000000 5.370002 3.703584 4.523262 5.173266 4.239342 5.209251 3.433076 4.759881 5.524866 4.576355 5.415663 1.457995 2.663082 4.068470 0.000000 4.818762 3.490530 4.098954 4.901183 3.608608 4.577825 2.637305 4.731285 5.340968 4.735405 5.475510 2.100565 3.081026 4.515624 1.102881 0.000000 6.233820 4.673493 5.335905 5.901464 4.846347 5.692442 3.961932 5.769605 6.577703 5.595499 6.339753 2.128929 3.341792 4.613152 1.101533 1.782971 0.000000 5.904592 4.092336 5.151611 5.854753 5.064333 6.099588 4.284421 4.904766 5.601508 4.500735 5.661074 2.119422 3.226919 4.598733 1.101000 1.792383 1.777708 0.000000 4.307772 3.461928 3.330773 2.656932 3.801989 4.096198 4.408584 3.912391 4.855400 4.374669 3.395538 3.575028 2.511495 1.493250 4.942892 5.192225 5.361932 5.679924 0.000000 4.655096 4.219965 3.904953 2.947883 4.603447 4.696408 5.436020 4.312739 5.107226 4.877559 3.491516 4.896086 3.743727 2.521242 6.284047 6.488285 6.753726 6.965900 1.402807 0.000000 4.482893 3.930398 3.476847 2.944736 3.360871 3.447520 3.844430 4.786907 5.667344 5.320947 4.469658 3.648837 2.938723 2.514032 4.785629 4.901413 5.005456 5.711839 1.402491 2.410888 0.000000 5.134999 5.195083 4.518150 3.463488 4.982467 4.752647 5.916822 5.417896 6.082875 6.114177 4.604069 5.957050 4.888051 3.802525 7.263609 7.354931 7.649905 8.050371 2.430659 1.393919 2.784098 0.000000 4.945182 4.388841 4.306128 3.390788 5.266295 5.467731 6.108641 4.100313 4.846862 4.566534 3.121049 5.284656 4.064548 2.735214 6.714027 6.978967 7.276712 7.257471 2.164210 1.092417 3.404459 2.152963 0.000000 4.981492 4.964202 4.155696 3.462895 3.865822 3.526096 4.500348 5.803737 6.561680 6.474421 5.384970 4.983368 4.303419 3.798220 6.014930 6.002597 6.161664 6.994033 2.431289 2.785676 1.393768 2.411061 3.877770 0.000000 4.667065 3.887581 3.604554 3.398386 3.185442 3.440019 3.317441 4.959020 5.863818 5.382997 4.869703 2.976271 2.625507 2.717821 3.926804 4.053322 4.020965 4.923113 2.160397 3.402420 1.092263 3.876306 4.309739 2.155376 0.000000 5.289056 5.519210 4.632677 3.698234 4.661873 4.218352 5.513641 6.079189 6.748845 6.820626 5.445685 5.998981 5.119342 4.306976 7.154187 7.150653 7.401031 8.068123 2.813898 2.419130 2.417977 1.395615 3.404728 1.395346 3.405511 0.000000 5.739249 5.970276 5.274176 4.177904 5.855638 5.563597 6.863126 5.999027 6.557105 6.711784 5.079402 6.954860 5.836257 4.674629 8.285467 8.369686 8.709297 9.032813 3.416573 2.154740 3.876709 1.092680 2.471810 3.403746 4.968884 2.161248 0.000000 5.499195 5.612533 4.717519 4.182802 4.084524 3.586365 4.558437 6.616557 7.340893 7.293576 6.307613 5.416105 4.946137 4.668022 6.246839 6.147571 6.253596 7.293719 3.417115 3.878327 2.154942 3.404049 4.970394 1.092673 2.476198 2.161390 4.310385 0.000000 5.987121 6.470576 5.451197 4.525642 5.365561 4.734787 6.236168 7.042231 7.635127 7.835087 6.397643 7.018508 6.180139 5.399455 8.113280 8.047515 8.315430 9.060751 3.906427 3.409826 3.409112 2.162571 4.305767 2.162645 4.307921 1.092541 2.493569 2.494389 0.000000 5.374431 3.726552 4.488540 4.146333 5.346999 6.007405 5.700995 3.479303 4.536764 3.294475 3.023205 3.445086 2.436118 1.344109 4.855379 5.457263 5.408842 5.145543 2.488959 3.009307 3.697829 4.383538 2.754635 4.882094 3.972932 5.164323 5.058393 5.816416 6.236478 0.000000 5.975649 4.572230 5.148339 4.605381 6.057095 6.583882 6.540981 4.176057 5.151925 4.074901 3.478502 4.484425 3.441923 2.129445 5.910508 6.502118 6.407008 6.227118 2.737301 2.777113 4.035485 4.071259 2.284353 5.014739 4.524232 5.035209 4.571651 6.016692 6.047108 1.093097 0.000000 5.811474 3.926583 4.977370 4.833539 5.862590 6.654620 6.068271 3.528345 4.549215 3.003797 3.307218 3.427453 2.670826 2.124116 4.688634 5.391727 5.291251 4.744949 3.487270 4.077827 4.600267 5.461661 3.744162 5.862153 4.696247 6.227042 6.116655 6.745788 7.306339 1.092566 1.869259 0.000000 2.660907 1.095013 2.184451 3.100995 2.755185 3.847022 2.676300 2.198396 2.626255 2.515169 3.107522 2.716828 2.568840 3.624067 3.110096 2.739616 4.151396 3.375635 4.318808 5.225609 4.599377 6.189475 5.434198 5.672074 4.313874 6.387868 7.011128 6.183879 7.323577 4.424319 5.378087 4.428083 0.000000 C15H17O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,30,12,26,22,24,13,20,21,14,19;8,2,3,5,7/E:(5,6)(8,9);/CRV:2.3,3.2,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,4.3,5.1/rA:33nHC3CHC3HO1CHHHC2C2C3CHHHC3C3C3C3HC3HC3HHHC3HHH/rB:;s1s2;s3;s3;s5;s5;s2;s8;s8;s8;;s12;s13;s12;s15;s15;s15;s14;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s14;s30;s30;s2;/rC:.817,-1.2667,2.7628;1.6108,.184,1.3852;.676,-.9393,1.7076;-.3833,-.6347,1.6665;.8374,-2.2003,.9091;.0067,-2.9363,1.0438;1.7797,-2.4708,.2048;1.4744,1.437,2.1902;1.7831,1.2637,3.2397;2.1061,2.247,1.794;.4324,1.7956,2.2167;2.1811,.433,-1.4282;1.2307,.8275,-.7315;-.0504,1.5089,-.5986;3.4165,-.2342,-1.8212;3.5686,-1.126,-1.1905;3.3878,-.5623,-2.8723;4.2824,.4357,-1.7045;-1.2624,.6434,-.4906;-2.369,1.0411,.2742;-1.3045,-.604,-1.1303;-3.4878,.2177,.3893;-2.3455,1.994,.808;-2.4239,-1.4267,-1.0169;-.4457,-.9359,-1.718;-3.5198,-1.02,-.2548;-4.3362,.5409,.9974;-2.4374,-2.3943,-1.5242;-4.3939,-1.6681,-.158;-.1152,2.851,-.5628;-1.0725,3.3741,-.4932;.7905,3.4594,-.619;2.6397,-.1352,1.1887; 0.6849055 0.4175667 0.3695441 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 825 825 825 825 825 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.377723352770 -656.393025044897 -0.015301692127 -656.391832989249 0.001192055648 -656.393705624039 -0.001872634790 -656.393741111898 -0.000035487860 -656.393746884673 -0.000005772775 -656.393749298098 -0.000002413425 -656.393750339248 -0.000001041150 -656.393750667505 -0.000000328258 -656.393750748111 -0.000000080606 -656.393750784473 -0.000000036362 -656.393750798167 -0.000000013694 -656.393750805121 -0.000000006954 -656.393750806526 -0.000000001405 -656.393750806845 -0.000000000319 -656.393750806890 -0.000000000046 -656.393750807 16 0.7932 6.526807067294e+02 -3.621831451648e+03 1.264856882347e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525800452 LenY= 7525109060 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7932 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 H C C H C H O C H H H C C C C H H H C C C C H C H C H H H C H H H 1 13 13 1 13 1 17 13 1 1 1 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 1 1 0.01621 0.16603 -0.01293 0.00385 0.00533 -0.00038 -0.00034 -0.01535 0.01919 0.00357 0.00356 0.04421 -0.02668 0.02794 -0.01083 0.01174 0.01082 0.00160 -0.00408 0.00134 0.00081 -0.00047 -0.00012 -0.00044 -0.00010 0.00042 0.00007 0.00006 -0.00009 -0.00849 0.00130 0.00122 -0.00814 72.44572 186.64497 -14.53241 17.22799 5.99458 -1.68355 0.20836 -17.25214 85.76818 15.97940 15.89070 49.69563 -29.99522 31.40901 -12.17078 52.47268 48.35901 7.14368 -4.58258 1.50169 0.90823 -0.53387 -0.55590 -0.49825 -0.44184 0.46907 0.32473 0.25657 -0.41180 -9.54023 5.79556 5.45666 -36.40435 25.85044 66.59956 -5.18552 6.14738 2.13901 -0.60073 0.07435 -6.15599 30.60422 5.70185 5.67020 17.73264 -10.70304 11.20752 -4.34284 18.72356 17.25570 2.54904 -1.63518 0.53584 0.32408 -0.19050 -0.19836 -0.17779 -0.15766 0.16738 0.11587 0.09155 -0.14694 -3.40419 2.06800 1.94707 -12.98998 24.16529 62.25806 -4.84749 5.74664 1.99958 -0.56157 0.06950 -5.75470 28.60918 5.33015 5.30057 16.57668 -10.00533 10.47692 -4.05973 17.50300 16.13083 2.38288 -1.52858 0.50091 0.30295 -0.17808 -0.18543 -0.16620 -0.14738 0.15647 0.10832 0.08558 -0.13736 -3.18228 1.93319 1.82015 -12.14318 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 -0.003158 -0.313192 -0.001466 0.008819 -0.006088 -0.001028 -0.006366 -0.012387 -0.006353 -0.006001 -0.002080 -0.255081 0.113950 -0.009462 0.006156 0.001884 -0.000406 0.008407 0.004219 0.002711 -0.000228 0.002606 0.001269 0.002362 0.002624 -0.000351 0.001024 0.000847 0.000954 0.040653 -0.002766 -0.004146 0.041772 0.002438 -0.321042 0.010410 -0.004095 0.015039 0.002905 0.015985 0.004088 0.000869 0.010616 0.003938 -0.164656 0.011686 -0.035618 -0.005933 0.001293 -0.001650 -0.005111 -0.001102 -0.003573 -0.002128 -0.000152 -0.000228 -0.000201 -0.002404 -0.002207 -0.000448 -0.000445 -0.000462 0.045576 0.004188 0.004922 -0.038350 0.000720 0.634233 -0.008944 -0.004724 -0.008951 -0.001877 -0.009618 0.008299 0.005485 -0.004615 -0.001859 0.419737 -0.125636 0.045081 -0.000222 -0.003177 0.002056 -0.003296 -0.003118 0.000862 0.002355 -0.002454 -0.001041 -0.002161 -0.000220 0.002558 -0.000576 -0.000402 -0.000492 -0.086229 -0.001422 -0.000777 -0.003422 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 0.006158 -0.094353 0.013825 0.007599 -0.003537 0.003105 -0.008614 0.000517 -0.000331 0.004189 -0.007555 -0.027023 -0.043902 -0.017916 -0.010435 -0.005797 -0.004538 -0.000415 -0.000643 -0.004005 -0.000861 0.001001 -0.002032 0.001777 0.002245 -0.001111 -0.000022 0.000959 0.000640 -0.002152 0.002297 -0.006315 -0.030073 -0.003163 0.308995 -0.007091 -0.003879 0.002016 0.000386 -0.001784 -0.000115 0.001099 0.001315 -0.005075 0.204781 -0.065988 0.002875 0.001565 -0.002240 -0.006361 -0.002459 -0.001115 0.004406 0.003881 -0.001480 0.000418 -0.000920 0.000966 0.003408 0.000044 0.000447 0.000258 -0.007562 0.000316 -0.000116 -0.006166 -0.004860 -0.309329 -0.009364 -0.001106 -0.004354 0.000072 -0.006131 0.018222 0.006111 0.005182 0.006591 -0.255848 0.074842 -0.001703 -0.000876 0.000077 0.005424 -0.001028 0.003196 -0.003288 -0.003379 0.002061 0.000292 0.001963 0.000342 -0.003222 0.000067 0.000297 -0.000159 -0.004206 -0.000862 -0.000526 -0.006200 0.8419 -0.5396 0.0052 0.2818 0.4479 0.8485 0.4602 0.7129 -0.5291 -0.0071 -0.0029 0.01 -3.801 -1.545 5.346 -1.356 -0.551 1.907 -1.268 -0.515 1.783 1 H 1 0.3186 0.9305 0.1808 0.9072 -0.244 -0.3426 0.2746 -0.2731 0.9219 -0.4134 -0.4045 0.8179 -55.48 -54.278 109.758 -19.797 -19.368 39.164 -18.506 -18.105 36.611 2 C 13 0.3905 0.1319 0.9111 0.7568 -0.6095 -0.2361 0.5241 0.7818 -0.3379 -0.0133 -0.0104 0.0237 -1.79 -1.394 3.184 -0.639 -0.497 1.136 -0.597 -0.465 1.062 3 C 13 -0.4518 0.8519 -0.2649 0.0779 0.3335 0.9395 0.8887 0.4039 -0.217 -0.0078 -0.0054 0.0132 -4.152 -2.901 7.054 -1.482 -1.035 2.517 -1.385 -0.968 2.353 4 H 1 -0.3566 0.1099 0.9278 0.919 0.22 0.3272 -0.1681 0.9693 -0.1794 -0.0102 -0.0062 0.0165 -1.374 -0.834 2.209 -0.49 -0.298 0.788 -0.458 -0.278 0.737 5 C 13 0.8392 -0.4503 -0.3048 0.2494 -0.1795 0.9516 0.4832 0.8747 0.0383 -0.0028 -0.0018 0.0046 -1.512 -0.955 2.467 -0.54 -0.341 0.88 -0.504 -0.319 0.823 6 H 1 0.5712 0.3228 0.7547 0.7655 0.1223 -0.6317 -0.2962 0.9385 -0.1773 -0.0136 -0.0063 0.0199 0.983 0.454 -1.437 0.351 0.162 -0.513 0.328 0.151 -0.479 7 O 17 0.7907 -0.4607 0.4032 0.6122 0.5874 -0.5293 0.007 0.6653 0.7465 -0.0127 -0.0118 0.0245 -1.71 -1.582 3.293 -0.61 -0.565 1.175 -0.571 -0.528 1.098 8 C 13 0.9636 0.1931 -0.1848 -0.2636 0.8018 -0.5363 0.0446 0.5655 0.8235 -0.0066 -0.0031 0.0097 -3.538 -1.66 5.197 -1.262 -0.592 1.855 -1.18 -0.554 1.734 9 H 1 0.9745 -0.2043 -0.0932 0.0281 -0.3006 0.9533 0.2228 0.9316 0.2872 -0.007 -0.0062 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5.45350 5.45858 5.48100 5.49275 5.50310 5.51582 5.54655 5.54895 5.60580 5.61174 5.62476 5.63814 5.64643 5.65881 5.68757 5.69286 5.71300 5.73066 5.74381 5.77674 5.78821 5.82710 5.84823 5.87037 5.99811 6.07105 6.19741 6.21075 6.24793 6.38173 6.43111 6.57271 6.69637 6.80657 6.85846 7.08513 7.13080 22.85043 23.03461 23.12794 23.17340 23.26055 23.28633 23.31368 23.34592 23.45932 23.46677 23.50866 23.60258 23.67499 23.74325 24.15101 44.04635 2-A. -1.6625 0.3260 2.9373 3.3908 -87.6679 -95.0974 -93.0810 5.7419 -3.8219 1.8981 4.2809 -3.1487 -1.1322 5.7419 -3.8219 1.8981 2.0278 8.5018 16.9966 -26.2678 0.3436 3.4180 18.6835 -20.3499 7.6469 -6.2681 -2385.2092 -1293.4941 -928.5226 46.8509 -117.5273 41.6858 -3.8956 -13.0423 10.4707 -654.6347 -578.3234 -376.5867 29.1563 9.7611 -19.7919 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 AIMARA 2024-10-31T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-656.3937508 S2=0.793246 S2-1=0. S2A=0.750655 RMSD=7.862e-09 Dipole=0.3517596,0.9478212,0.8703932 Quadrupole=-2.7851618,2.6655158,0.119646,5.2875301,-0.8492298,-0.5756815 PG=C01 [X(C15H17O1)] 0 -1.6248859234 4.4470842475 -2.3153571807 0 -1.3558781979 2.3116732791 -2.3104545687 0 -1.1109573295 3.6596715992 -2.9124085159 0 -0.0486078161 3.9539626085 -2.8759264171 0 -1.6140616994 3.8746548793 -4.3104906179 0 -1.2461019502 4.8155652323 -4.7891881211 0 -2.3843838463 3.1552975736 -4.8989186513 0 -0.8795446689 2.0936795443 -0.9095740194 0 -1.4703997729 2.7008811646 -0.1962282357 0 -0.9807805724 1.0408978126 -0.6036810508 0 0.1754368546 2.3877206307 -0.7851417266 0 -1.0797090975 0.1459532289 -4.1908654121 0 -0.2463621393 0.7872012962 -3.5286786017 0 1.1322724318 1.0608402115 -3.1441752719 0 -2.3511385331 -0.2750826054 -4.7670136366 0 -3.0213777682 0.596475922 -4.8536827869 0 -2.2220825593 -0.7056814893 -5.7726498345 0 -2.8377671211 -1.0365871625 -4.1381219741 0 1.7808668491 2.2493157403 -3.7739742901 0 2.7352979516 3.0057190187 -3.0777100817 0 1.4231211482 2.6516922374 -5.0690004268 0 3.3197187712 4.1275584198 -3.6633197956 0 3.0055026085 2.7304339295 -2.0556623366 0 2.0088139877 3.7722512671 -5.6554297452 0 0.6709548167 2.0827191795 -5.6199577526 0 2.9583808722 4.5162005725 -4.9541081837 0 4.0542304968 4.7094681995 -3.1013389873 0 1.7172198104 4.0683419118 -6.6659924706 0 3.4113479665 5.3999701055 -5.4095406352 0 1.7664739282 0.2782161193 -2.2542785536 0 2.8096664364 0.4557407333 -1.9802420852 0 1.2591512844 -0.5708567846 -1.7901673127 0 -2.3422438185 1.8944426674 -2.5386111703