Gaussian 16 GINC-GM-HPC2-COMP006 JC1351B@STAFF.GRE-AD.GRE.AC.UK Title Card Required ES64L-G16RevB.01 10-May-2022 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 27 27 56 56 345 (6D, 7F) 6-31+G(d,p) 75 75 C1[X(C11H12F2O2)] C1[X(C11H12F2O2)] RPBE1PBE 6-31+G(d,p) FOpt #p opt freq 6-31+g(d,p) scrf=(smd,solvent=acetonitrile) empiricaldispersion=gd3 pbe1pbe 202.11330640000006 0 1 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; /opt/software/greenwich/gaussian/g16/g16/g16 Output=dsty-cabb.log nprocshared=4 mem=12GB #p opt freq 6-31+g(d,p) scrf=(smd,solvent=acetonitrile) empiricaldispe 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=2,74=-13,124=31/1,2,3 4//1 5/5=2,38=5,53=2/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=2,74=-13,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 12 12 12 12 12 12 1 1 1 1 1 12 1 12 1 1 12 1 19 19 16 12 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 18.9984032 18.9984032 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 1 0 1 1 1 0 0 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/software/greenwich/gaussian/g16/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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 17 17 17 21 22 22 24 24 24 2 6 7 3 8 4 12 5 9 6 10 11 13 14 21 15 16 17 18 19 20 22 23 24 25 26 27 1.4014 1.4014 1.07 1.4014 1.07 1.4014 1.54 1.4014 1.07 1.4014 1.07 1.07 1.07 1.54 1.43 1.07 1.07 1.54 1.07 1.35 1.35 1.43 1.2584 1.54 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 13 13 14 12 12 12 15 15 16 14 14 14 18 18 19 12 21 21 23 22 22 22 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 21 22 22 22 24 24 24 24 24 24 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 21 14 21 21 15 16 17 16 17 17 18 19 20 19 20 20 22 23 24 24 25 26 27 26 27 27 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 120.0 120.0 120.0 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 3 3 13 13 13 21 21 21 3 13 14 12 12 12 15 15 15 16 16 16 12 12 21 21 21 23 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 21 21 22 22 22 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 21 21 21 17 17 17 17 17 17 17 17 17 22 22 24 24 24 24 24 24 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 21 13 14 21 6 10 6 10 1 11 1 11 15 16 17 15 16 17 15 16 17 22 22 22 18 19 20 18 19 20 18 19 20 23 24 25 26 27 25 26 27 -0.0001 179.9999 -179.9999 0.0001 0.0002 -179.9998 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 179.9999 -180.0 -0.0001 -30.0 -150.0 90.0 150.0 30.0 -90.0 0.0 179.9999 -179.9998 0.0001 -0.0002 179.9998 179.9999 -0.0001 -60.0 60.0 180.0 -180.0 -60.0 60.0 60.0 180.0 -60.0 180.0 -60.0 60.0 60.0 180.0 -60.0 -60.0 60.0 180.0 180.0 -60.0 60.0 30.088 -149.912 150.0 -90.0 30.0 -30.0 90.0 -150.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 345 A 345 A 564 345 1033.8817598069 27 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=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 345 RedAO= T EigKep= 1.70D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Berny optimization. local minimum Step number 37 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00121 0.00197 0.00316 0.00626 0.01478 0.02031 0.02056 0.02071 0.02072 0.02075 0.02082 0.02089 0.02140 0.02182 0.03646 0.04517 0.04627 0.05006 0.05800 0.06006 0.06185 0.06530 0.07852 0.08118 0.08245 0.11917 0.15486 0.15683 0.15878 0.15984 0.16001 0.16034 0.16121 0.16183 0.16484 0.17216 0.19190 0.20364 0.21279 0.22015 0.22292 0.23287 0.23470 0.24039 0.24493 0.26953 0.28691 0.29359 0.30127 0.30854 0.34975 0.36656 0.36968 0.37158 0.37180 0.37229 0.37232 0.37233 0.37242 0.37255 0.37265 0.37641 0.38055 0.39532 0.41339 0.41698 0.44914 0.45418 0.45618 0.46063 0.50655 0.54225 0.55295 0.87201 -7.71332967e-09 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 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 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 2.63513 2.63660 2.05392 2.63944 2.05605 2.64122 2.85387 2.63479 2.05434 2.63728 2.05411 2.05387 2.06750 2.87744 2.72520 2.06976 2.06908 2.84113 2.06418 2.60147 2.60497 2.54429 2.29365 2.82419 2.05987 2.07013 2.06635 2.09557 2.09049 2.09709 2.10081 2.09611 2.08625 2.08440 2.08954 2.10854 2.09835 2.09048 2.09432 2.09762 2.08980 2.09577 2.08959 2.09688 2.09671 1.90949 1.94583 1.94069 1.92436 1.89580 1.84646 1.91814 1.90344 1.97025 1.89081 1.88827 1.89121 2.01410 1.91018 1.92576 1.88045 1.87690 1.84878 2.04713 2.14965 1.93944 2.19405 1.91757 1.90163 1.92954 1.90988 1.92534 1.87927 0.00610 -3.12901 3.13858 0.00347 -0.00221 3.13515 -3.13466 0.00271 -0.00305 3.09858 3.13209 -0.04946 -0.00386 -3.13699 -3.10505 0.04500 0.44435 -1.68882 2.53839 -2.73776 1.41226 -0.64372 0.00775 -3.13548 3.14087 -0.00236 -0.00469 3.14113 3.13854 0.00118 -1.06822 1.00214 3.10527 3.09039 -1.12244 0.98069 1.04372 3.11407 -1.06598 -1.37633 0.72582 2.79159 1.04397 -3.11527 -1.08751 -1.08264 1.04131 3.06906 -3.12911 -1.00516 1.02260 -0.03238 3.10053 2.98346 -1.20755 0.85437 -0.16709 1.92509 -2.29618 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 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00006 -0.00000 -0.00010 0.00011 0.00005 -0.00011 0.00005 0.00002 0.00013 -0.00015 -0.00000 0.00002 -0.00002 -0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00004 -0.00001 0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00005 0.00037 0.00035 0.00036 0.00032 0.00030 0.00031 0.00000 0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00002 -0.00001 0.00013 0.00011 0.00012 0.00013 0.00010 0.00012 0.00013 0.00010 0.00012 0.00027 0.00027 0.00029 0.00019 0.00020 0.00018 0.00017 0.00018 0.00016 0.00020 0.00021 0.00019 -0.00010 -0.00020 -0.00014 -0.00015 -0.00037 -0.00024 -0.00025 -0.00047 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 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00002 0.00003 -0.00003 0.00003 0.00002 -0.00005 0.00002 0.00001 -0.00006 0.00000 -0.00001 0.00004 0.00000 -0.00003 0.00002 -0.00001 0.00006 0.00001 0.00004 -0.00001 -0.00007 -0.00004 -0.00003 -0.00000 0.00006 -0.00001 0.00003 -0.00003 0.00014 0.00011 0.00012 0.00017 0.00014 0.00015 0.00000 -0.00004 0.00007 0.00002 -0.00007 -0.00001 -0.00002 0.00004 0.00008 0.00009 0.00008 0.00004 0.00005 0.00004 0.00008 0.00009 0.00008 -0.00011 -0.00010 -0.00012 -0.00009 -0.00013 -0.00007 -0.00007 -0.00011 -0.00006 -0.00009 -0.00013 -0.00007 0.00000 0.00003 -0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00000 -0.00003 0.00000 0.00002 -0.00000 -0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00004 0.00004 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00000 0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00003 0.00003 -0.00008 0.00005 0.00006 -0.00010 -0.00001 0.00003 0.00012 -0.00011 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00000 0.00003 -0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00002 -0.00001 0.00004 0.00001 0.00050 0.00046 0.00048 0.00048 0.00043 0.00046 0.00001 -0.00002 0.00004 0.00001 -0.00003 -0.00000 -0.00000 0.00003 0.00021 0.00019 0.00020 0.00017 0.00015 0.00016 0.00021 0.00019 0.00020 0.00016 0.00016 0.00017 0.00010 0.00007 0.00011 0.00010 0.00007 0.00010 0.00011 0.00008 0.00012 -0.00010 -0.00017 -0.00018 -0.00017 -0.00036 -0.00024 -0.00023 -0.00043 2.63513 2.63659 2.05392 2.63943 2.05605 2.64123 2.85389 2.63479 2.05434 2.63729 2.05411 2.05387 2.06750 2.87743 2.72523 2.06976 2.06908 2.84114 2.06418 2.60144 2.60497 2.54431 2.29364 2.82419 2.05984 2.07016 2.06634 2.09557 2.09048 2.09710 2.10081 2.09609 2.08626 2.08440 2.08950 2.10858 2.09835 2.09048 2.09433 2.09763 2.08980 2.09576 2.08958 2.09689 2.09670 1.90951 1.94583 1.94070 1.92438 1.89577 1.84643 1.91813 1.90345 1.97027 1.89080 1.88828 1.89121 2.01410 1.91019 1.92577 1.88041 1.87688 1.84880 2.04717 2.14968 1.93936 2.19411 1.91764 1.90153 1.92954 1.90991 1.92546 1.87916 0.00610 -3.12902 3.13858 0.00346 -0.00219 3.13515 -3.13463 0.00270 -0.00308 3.09854 3.13208 -0.04948 -0.00384 -3.13701 -3.10501 0.04501 0.44485 -1.68836 2.53888 -2.73728 1.41269 -0.64326 0.00776 -3.13550 3.14090 -0.00235 -0.00472 3.14113 3.13854 0.00120 -1.06801 1.00233 3.10547 3.09056 -1.12229 0.98085 1.04392 3.11426 -1.06578 -1.37617 0.72598 2.79176 1.04407 -3.11520 -1.08740 -1.08254 1.04137 3.06917 -3.12899 -1.00508 1.02272 -0.03248 3.10036 2.98328 -1.20772 0.85401 -0.16733 1.92485 -2.29660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001773 0.000399 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.898403e-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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 17 17 17 21 22 22 24 24 24 2 6 7 3 8 4 12 5 9 6 10 11 13 14 21 15 16 17 18 19 20 22 23 24 25 26 27 1.3944 1.3952 1.0869 1.3967 1.088 1.3977 1.5102 1.3943 1.0871 1.3956 1.087 1.0869 1.0941 1.5227 1.4421 1.0953 1.0949 1.5035 1.0923 1.3766 1.3785 1.3464 1.2137 1.4945 1.09 1.0955 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 13 13 14 12 12 12 15 15 16 14 14 14 18 18 19 12 21 21 23 22 22 22 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 21 22 22 22 24 24 24 24 24 24 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 21 14 21 21 15 16 17 16 17 17 18 19 20 19 20 20 22 23 24 24 25 26 27 26 27 27 120.0672 119.7763 120.1545 120.3675 120.0981 119.5334 119.4274 119.7218 120.8105 120.2267 119.7759 119.9957 120.1849 119.7365 120.0786 119.7246 120.1426 120.1324 109.4059 111.4876 111.1932 110.2575 108.6215 105.7941 109.9011 109.0592 112.8871 108.3357 108.19 108.3585 115.3994 109.4454 110.3378 107.7416 107.5383 105.9272 117.2921 123.1661 111.1218 125.7099 109.8689 108.9553 110.5548 109.4281 110.3136 107.674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 3 3 13 13 13 21 21 21 3 13 14 12 12 12 15 15 15 16 16 16 12 12 21 21 21 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 21 21 22 22 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 21 21 21 17 17 17 17 17 17 17 17 17 22 22 24 24 24 24 24 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 21 13 14 21 6 10 6 10 1 11 1 11 15 16 17 15 16 17 15 16 17 22 22 22 18 19 20 18 19 20 18 19 20 23 24 25 26 27 25 26 0.3495 -179.279 179.8276 0.1991 -0.1267 179.6311 -179.6028 0.155 -0.1749 177.5358 179.4557 -2.8336 -0.2214 -179.7366 -177.9065 2.5782 25.4593 -96.762 145.4392 -156.8623 80.9164 -36.8824 0.4443 -179.6496 179.9584 -0.1354 -0.2689 179.9733 179.8253 0.0674 -61.2044 57.4181 177.9189 177.0662 -64.3112 56.1895 59.8005 178.4231 -61.0761 -78.8579 41.5862 159.9465 59.815 -178.4918 -62.3098 -62.0308 59.6624 175.8444 -179.2845 -57.5913 58.5907 -1.8551 177.6474 170.9396 -69.1877 48.9518 -9.5734 110.2993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0156432063 PCM SMD-Coulomb. Total charges None On-the-fly selection 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 0 202.11330640000006 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.401400 0.000000 2.427296 1.401400 0.000000 2.802800 2.427296 1.401400 0.000000 2.427296 2.802800 2.427296 1.401400 0.000000 1.401400 2.427296 2.802800 2.427296 1.401400 0.000000 1.070000 2.146700 3.396345 3.872800 3.396345 2.146700 0.000000 2.146700 1.070000 2.146700 3.396345 3.872800 3.396345 2.471400 0.000000 3.872800 3.396345 2.146700 1.070000 2.146700 3.396345 4.942800 4.280590 0.000000 3.396345 3.872800 3.396345 2.146700 1.070000 2.146700 4.280590 4.942800 2.471400 0.000000 2.146700 3.396345 3.872800 3.396345 2.146700 1.070000 2.471400 4.280590 4.280590 2.471400 0.000000 3.838989 2.548270 1.540000 2.548270 3.838989 4.342800 4.693509 2.736837 2.736837 4.693509 5.412800 0.000000 4.044769 2.667646 2.148263 3.370097 4.538874 4.806524 4.734327 2.472279 3.686686 5.467480 5.856998 1.070000 0.000000 4.888839 3.770653 2.514809 2.848445 4.218597 5.068542 5.837084 4.122559 2.496122 4.827699 6.101404 1.540000 2.148263 0.000000 5.066238 4.121104 2.732978 2.576450 3.914250 4.983542 6.088930 4.664969 1.875522 4.339436 5.967365 2.148263 3.024610 1.070000 0.000000 4.852438 3.855242 2.732978 2.959511 4.176357 4.983541 5.773674 4.245256 2.693941 4.750836 5.967363 2.148263 2.468846 1.070000 1.747303 0.000000 6.250687 5.007179 3.875582 4.355188 5.741681 6.558857 7.133701 5.118761 3.928975 6.334415 7.605999 2.514809 2.732978 1.540000 2.148263 2.148263 0.000000 6.543242 5.274003 4.154945 4.659498 6.058864 6.874691 7.417159 5.344469 4.218825 6.652021 7.928258 2.732978 3.062243 2.148263 2.468846 3.024610 1.070000 0.000000 7.238164 6.093481 4.875719 5.067075 6.398105 7.368421 8.169084 6.310445 4.429459 6.821461 8.371932 3.700104 3.974754 2.362224 2.619262 2.619262 1.350000 1.982524 0.000000 6.441734 5.122054 4.269500 5.048002 6.383010 6.982093 7.193970 4.984073 4.849004 7.101061 8.034005 2.854254 2.530349 2.362224 3.273001 2.619262 1.350000 1.982524 2.204541 0.000000 4.500541 3.267218 2.425826 3.267218 4.500541 5.004493 5.296801 3.340850 3.340851 5.296801 6.041814 1.430000 2.051796 2.425826 2.666083 3.344887 2.892951 2.540446 4.125853 3.388018 0.000000 5.837760 4.526730 3.700973 4.526730 5.837760 6.393241 6.588685 4.409960 4.409960 6.588685 7.442600 2.335180 2.568651 2.797261 3.173027 3.761431 2.429979 1.723204 3.642980 2.779802 1.430000 0.000000 6.227101 4.839949 4.132242 5.106606 6.436544 6.912220 6.911498 4.549261 5.037181 7.241977 7.977721 2.625519 2.384012 2.936636 3.636207 3.673395 2.183124 1.812282 3.401546 1.901999 2.329803 1.258400 0.000000 7.051998 5.829611 4.948564 5.544233 6.817979 7.482041 7.818251 5.775471 5.256611 7.443181 8.493969 3.724587 4.098852 3.930352 3.988479 4.964766 3.340090 2.311557 4.221906 3.902365 2.572683 1.540000 2.427572 0.000000 7.891320 6.626173 5.674169 6.233216 7.564373 8.302393 8.680879 6.554957 5.835757 8.151457 9.332581 4.324448 4.609306 4.225158 4.323823 5.194860 3.268163 2.221400 3.901824 3.777524 3.396477 2.148263 2.584792 1.070000 0.000000 7.368492 6.168349 5.481367 6.187762 7.384751 7.908078 8.034249 5.991552 6.026751 8.060532 8.893026 4.345157 4.605043 4.816685 4.925724 5.838539 4.284825 3.295449 5.237776 4.655367 3.061399 2.148263 2.930080 1.070000 1.747303 0.000000 6.970042 5.869919 4.878880 5.222692 6.434443 7.214885 7.801206 5.995673 4.825662 6.942457 8.184353 3.868954 4.485640 3.958482 3.729042 5.024932 3.627560 2.639538 4.365891 4.476335 2.684824 2.148263 3.238764 1.070000 1.747303 1.747303 0.000000 C11H12F2O2 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 0 202.11330640000006 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1549498 0.3386744 0.3082778 -24.80705 -24.79777 -19.28210 -19.22254 -10.38457 -10.38096 -10.30362 -10.25747 -10.24490 -10.24453 -10.24417 -10.24389 -10.24350 -10.23981 -10.23791 -1.29699 -1.24027 -1.12604 -1.04590 -0.88823 -0.82951 -0.78497 -0.77306 -0.77180 -0.71127 -0.66552 -0.62978 -0.61456 -0.59961 -0.58622 -0.56767 -0.54714 -0.53385 -0.52109 -0.49438 -0.47901 -0.46839 -0.46208 -0.44947 -0.44709 -0.43846 -0.43423 -0.42135 -0.41966 -0.41487 -0.40860 -0.38587 -0.37828 -0.36593 -0.35237 -0.34691 -0.32604 -0.30363 -0.28782 -0.26935 -0.26659 -0.02809 -0.01630 -0.01176 0.02059 0.02945 0.03444 0.04050 0.04778 0.05414 0.05805 0.06441 0.07065 0.07351 0.07477 0.07869 0.08697 0.09805 0.10304 0.10428 0.10607 0.11268 0.11495 0.12372 0.13171 0.13473 0.14045 0.14545 0.15349 0.15424 0.16308 0.16933 0.17407 0.17490 0.17877 0.18344 0.18763 0.19176 0.19845 0.20203 0.20527 0.21116 0.21688 0.21974 0.22422 0.22839 0.23592 0.23962 0.24630 0.25060 0.25550 0.25782 0.26069 0.26793 0.27434 0.27502 0.28198 0.28663 0.29449 0.29850 0.30177 0.30776 0.31189 0.31798 0.32084 0.32834 0.33986 0.34678 0.35127 0.35465 0.36319 0.36734 0.37111 0.37992 0.38817 0.39454 0.40229 0.40751 0.41180 0.42240 0.42392 0.43851 0.44117 0.44844 0.45040 0.46856 0.47886 0.49195 0.50123 0.56246 0.58191 0.62714 0.67481 0.69025 0.69219 0.70000 0.71427 0.71642 0.72789 0.73412 0.74412 0.74884 0.75499 0.76316 0.76672 0.78486 0.79779 0.80289 0.81579 0.82169 0.82910 0.84485 0.84951 0.86078 0.88377 0.89647 0.91360 0.92883 0.94848 0.96160 0.97371 0.99804 1.00250 1.01345 1.02437 1.03432 1.05567 1.06424 1.08051 1.10039 1.13117 1.13494 1.14769 1.14931 1.16893 1.17118 1.18212 1.20760 1.21075 1.22670 1.25941 1.28113 1.29676 1.31020 1.32632 1.33449 1.36549 1.37146 1.38042 1.39526 1.40256 1.40969 1.42311 1.43213 1.44949 1.45464 1.47983 1.48715 1.51036 1.55472 1.58407 1.61344 1.62924 1.64666 1.66985 1.68236 1.69305 1.69490 1.72291 1.73053 1.73623 1.74824 1.76828 1.76887 1.79274 1.80580 1.81499 1.83326 1.84709 1.85810 1.87885 1.88437 1.91912 1.92635 1.93891 1.95819 1.96974 1.98491 1.98953 1.99510 2.00481 2.01549 2.02307 2.03460 2.05193 2.05675 2.06368 2.07373 2.07979 2.09907 2.12132 2.13434 2.16072 2.17513 2.19035 2.20953 2.21292 2.22765 2.24527 2.27071 2.28730 2.29711 2.30748 2.31899 2.34686 2.38012 2.39286 2.39734 2.41765 2.42148 2.43222 2.44058 2.45639 2.46703 2.49326 2.50850 2.54562 2.55952 2.56912 2.57307 2.58421 2.61696 2.62370 2.63210 2.64439 2.66381 2.68638 2.69767 2.70745 2.73780 2.76731 2.77112 2.79895 2.82932 2.84352 2.86280 2.87535 2.90925 2.92491 2.93572 2.97881 2.98939 3.02336 3.05476 3.05824 3.10369 3.11321 3.15242 3.21855 3.24150 3.26404 3.33854 3.35090 3.35938 3.38714 3.39419 3.43696 3.48372 3.50974 3.52452 3.53103 3.59437 3.61553 3.65464 3.94524 4.32063 4.34024 4.38485 4.40114 4.48787 4.51954 4.54254 4.56404 4.62409 4.74626 4.78862 4.87272 4.95868 6.19711 6.48763 1-A. 2.3503 -1.1785 3.2719 4.1974 -83.0167 -88.0588 -84.7944 9.0531 -10.9421 1.6339 2.2733 -2.7689 0.4956 9.0531 -10.9421 1.6339 12.7907 -6.3678 -0.0502 -17.4477 -24.3133 27.6721 -8.9068 2.1197 3.1623 27.2523 -3107.9331 -751.6252 -443.3530 28.3709 -55.8573 27.3195 -16.7111 0.0947 11.6862 -720.8693 -636.7073 -189.7233 19.7852 -13.6927 -3.4620 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 0 202.11330640000006 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.394448 0.000000 2.421695 1.396730 0.000000 2.788430 2.413012 1.397673 0.000000 2.413559 2.785851 2.420652 1.394272 0.000000 1.395229 2.416748 2.799599 2.418339 1.395591 0.000000 1.086888 2.152013 3.404011 3.875301 3.400542 2.156739 0.000000 2.156374 1.088017 2.152398 3.397921 3.873828 3.403237 2.479837 0.000000 3.875537 3.398569 2.155091 1.087110 2.154375 3.402941 4.962405 4.295579 0.000000 3.400078 3.872827 3.403369 2.151511 1.086988 2.156342 4.300984 4.960788 2.476916 0.000000 2.156591 3.402350 3.886457 3.403420 2.156808 1.086861 2.486982 4.301850 4.300514 2.485979 0.000000 3.800728 2.514590 1.510205 2.529128 3.809399 4.309164 4.665476 2.707060 2.734469 4.678984 5.395984 0.000000 4.001536 2.619408 2.139085 3.389706 4.541781 4.788259 4.684679 2.383218 3.734331 5.493976 5.854449 1.094074 0.000000 4.586953 3.391689 2.506775 3.265155 4.495974 5.042957 5.410887 3.511799 3.292835 5.273032 6.090823 1.522677 2.160825 0.000000 4.832246 3.838220 2.763551 3.034666 4.224853 4.994292 5.750372 4.213389 2.815043 4.822808 5.991342 2.157209 3.065609 1.095269 0.000000 4.301261 3.183754 2.720458 3.617611 4.634569 4.920209 4.980786 3.155152 3.899761 5.487225 5.913680 2.146208 2.511336 1.094912 1.775657 0.000000 5.980681 4.695919 3.855147 4.636318 5.935437 6.511842 6.746093 4.596912 4.490230 6.674762 7.571680 2.521831 2.751560 1.503463 2.118517 2.120421 0.000000 6.567877 5.283547 4.261961 4.873110 6.242968 6.979547 7.407194 5.273171 4.518397 6.889007 8.050065 2.850366 3.141521 2.205078 2.539173 3.077650 1.092316 0.000000 6.815608 5.628595 4.858357 5.515765 6.725607 7.299412 7.542314 5.535426 5.330487 7.396596 8.309339 3.717033 4.013040 2.352357 2.590405 2.576717 1.376636 2.001180 0.000000 6.187672 4.826898 4.296299 5.359967 6.612814 6.967990 6.795278 4.420316 5.406858 7.475370 8.029252 2.929636 2.606338 2.366696 3.292324 2.601434 1.378488 2.000219 2.199286 0.000000 4.803752 3.658667 2.436205 2.866226 4.228947 5.035326 5.748591 3.976198 2.576019 4.879536 6.091953 1.442116 2.069859 2.365079 2.604527 3.321600 2.869583 2.621718 4.118657 3.470406 0.000000 5.153649 4.088278 3.090532 3.502588 4.697939 5.409695 6.024599 4.332933 3.301967 5.321771 6.413106 2.381810 2.540326 3.604479 3.942819 4.465951 3.964045 3.598795 5.287864 4.249211 1.346380 0.000000 4.795136 3.764135 3.154566 3.818684 4.832712 5.254553 5.516314 3.837349 3.937901 5.577029 6.218781 2.685051 2.426787 4.111705 4.649067 4.764091 4.551511 4.380159 5.919046 4.522013 2.252535 1.213745 0.000000 6.429700 5.473271 4.366675 4.427327 5.561432 6.469475 7.346811 5.805959 3.915142 5.954354 7.409773 3.693130 3.972901 4.669688 4.780847 5.655171 4.811900 4.146945 6.029856 5.245821 2.344447 1.494497 2.413343 0.000000 6.977497 6.064698 5.109777 5.232654 6.261955 7.065874 7.819109 6.319827 4.824085 6.655613 7.960572 4.497808 4.582017 5.593494 5.801950 6.530810 5.679977 5.016365 6.939788 5.927942 3.270216 2.128152 2.579173 1.090036 0.000000 6.365558 5.582588 4.398097 4.109586 5.117490 6.168702 7.341994 6.102825 3.446245 5.328703 7.037095 4.015824 4.519143 4.945088 4.834627 5.930790 5.297558 4.667581 6.429147 5.931672 2.679685 2.120654 3.049678 1.095467 1.783983 0.000000 7.127955 6.070759 4.888032 4.995225 6.233569 7.200218 8.064958 6.341124 4.367961 6.616577 8.179327 3.954552 4.256032 4.619656 4.689908 5.671144 4.457380 3.608234 5.566086 4.956945 2.554075 2.139326 3.170209 1.093464 1.792041 1.767215 0.000000 C11H12F2O2 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 0 202.11330640000006 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7236520 0.4046084 0.3100589 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= 345 344 345 345 345 MxSgAt= 27 MxSgA2= 27. 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 NBasis= 345 RedAO= T EigKep= 1.66D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 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= 345 344 344 345 345 MxSgAt= 27 MxSgA2= 27. 1 9.24687956e-01 -4.63649571e-01 1.28727256e+00 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 6 6 6 6 6 6 1 1 1 1 1 6 1 6 1 1 6 1 9 9 8 6 8 6 1 1 1 0.010167811 -0.014566073 0.002739434 0.014182890 0.003172073 0.012344828 -0.000889093 -0.009992220 -0.011295299 -0.008395268 0.019350035 -0.001944535 -0.013885079 -0.001397466 -0.011804208 -0.003264760 -0.014923268 -0.008235421 -0.007183006 0.009640817 -0.002129020 -0.009691302 -0.001418120 -0.008101538 0.007561705 -0.005528240 0.003469855 0.009341739 0.000453812 0.007828347 0.002301819 0.010512624 0.005841953 0.014181161 0.013052529 0.032709163 -0.016409801 0.000727897 -0.004046331 -0.018380755 -0.009585472 -0.031512570 0.014877307 -0.004920853 0.001340743 -0.008994915 -0.000186719 0.014665673 0.020232934 0.026391384 0.048130329 0.012980314 -0.030680027 0.016358297 -0.000572462 -0.019108979 0.013072489 -0.019174219 -0.044318256 0.069078848 0.006787850 -0.049155448 -0.028899941 -0.058925274 0.001757801 -0.024513321 0.057870388 0.094368023 -0.113809954 -0.012462241 0.028982151 0.031116088 -0.005590364 -0.014078327 0.000574149 -0.003257091 0.007203156 -0.015585468 0.016589713 0.004247166 0.002607409 0.113809954 0.025872642 (Enter /opt/software/greenwich/gaussian/g16/g16/l716.exe) Closed 1 1 1 -775.784614698275 -775.784617182964 -0.000002484689 -775.784617200864 -0.000000017900 -775.784617218652 -0.000000017788 -775.784617219129 -0.000000000477 -775.784617219305 -0.000000000176 -775.784617219325 -0.000000000020 -775.784617219334 -0.000000000009 -775.784617219 8 7.694064073072e+02 -3.830376030932e+03 1.278075104579e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1610612736 LenX= 1610369087 LenY= 1610249621 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /opt/software/greenwich/gaussian/g16/g16/l716.exe) PT31306.100S 2022-05-10T22:29:54.000 Mulliken charges: 1 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 C C C C C C H H H H H C H C H H C H F F O C O C H H H -0.273597 0.109412 0.584309 -0.350920 -0.381851 -0.102645 0.197006 0.196328 0.182426 0.196804 0.194884 -0.392055 0.211617 -0.666906 0.218475 0.233843 0.512298 0.149595 -0.341501 -0.239052 -0.212199 0.209494 -0.397195 -0.526814 0.228723 0.240312 0.219206 -0.00000 -24.80943 -24.80916 -19.28239 -19.22571 -10.39534 -10.37288 -10.30913 -10.25541 -10.24863 -10.24436 -10.24429 -10.24376 -10.24364 -10.24271 -10.23439 -1.28913 -1.23195 -1.14603 -1.05516 -0.89229 -0.84464 -0.78510 -0.77365 -0.77154 -0.71397 -0.65650 -0.63529 -0.62296 -0.58208 -0.57006 -0.56580 -0.54275 -0.52653 -0.51153 -0.49906 -0.48568 -0.46867 -0.46165 -0.44938 -0.44196 -0.43531 -0.43220 -0.42594 -0.42080 -0.40921 -0.40534 -0.39043 -0.38315 -0.36936 -0.36518 -0.35352 -0.34703 -0.32259 -0.29714 -0.26978 -0.26390 -0.01364 -0.01089 0.00811 0.01679 0.02749 0.03395 0.03547 0.04566 0.05214 0.05557 0.05846 0.06067 0.07242 0.07587 0.07896 0.08352 0.08730 0.09776 0.10278 0.10725 0.11349 0.11579 0.12249 0.12561 0.13235 0.13676 0.13915 0.14318 0.15297 0.15776 0.16499 0.16955 0.17058 0.17330 0.17774 0.18283 0.19338 0.19544 0.20119 0.20521 0.20816 0.21320 0.22474 0.22704 0.22958 0.23426 0.23835 0.24325 0.24864 0.25292 0.25579 0.26249 0.26414 0.26887 0.27309 0.27657 0.28645 0.28765 0.29039 0.29870 0.30402 0.31089 0.31467 0.32097 0.32725 0.33339 0.34255 0.35037 0.35296 0.35422 0.36437 0.36822 0.37361 0.37812 0.38361 0.39339 0.40177 0.40657 0.40990 0.41575 0.42404 0.43152 0.44206 0.45163 0.45467 0.46778 0.50228 0.51345 0.53797 0.59647 0.62401 0.66354 0.67625 0.69054 0.71308 0.71508 0.72073 0.73133 0.73710 0.73938 0.74891 0.76240 0.76938 0.77463 0.78344 0.79137 0.79754 0.81221 0.82824 0.83920 0.85146 0.86596 0.87436 0.89695 0.90680 0.92122 0.93412 0.95254 0.96591 0.98257 0.98917 0.99680 1.00346 1.01944 1.03304 1.04108 1.05328 1.07746 1.09610 1.11402 1.12382 1.13530 1.14276 1.15880 1.17298 1.18947 1.19746 1.22371 1.24536 1.25159 1.27425 1.29828 1.30594 1.32204 1.34195 1.36542 1.37607 1.38855 1.39873 1.41303 1.41660 1.42779 1.43473 1.44608 1.45880 1.46824 1.50070 1.52208 1.52788 1.54124 1.59912 1.61707 1.63656 1.64736 1.65205 1.67535 1.69678 1.70320 1.70993 1.71292 1.73458 1.75569 1.76988 1.79998 1.81688 1.82687 1.83802 1.84491 1.84722 1.86354 1.87645 1.89316 1.90173 1.92189 1.92752 1.94038 1.94669 1.96890 1.98365 1.98953 2.00181 2.01389 2.02377 2.02796 2.03320 2.04364 2.05015 2.06102 2.06537 2.09200 2.09487 2.10965 2.11703 2.12545 2.12935 2.15140 2.17051 2.17608 2.21720 2.25388 2.29291 2.29962 2.30689 2.31695 2.32667 2.34470 2.37653 2.38333 2.40562 2.41032 2.42958 2.43448 2.44308 2.47642 2.48917 2.49494 2.54419 2.55388 2.56731 2.57227 2.57842 2.60509 2.61149 2.63129 2.63480 2.65569 2.67232 2.68854 2.70660 2.75344 2.76281 2.78668 2.79885 2.80700 2.82978 2.85662 2.86941 2.89410 2.90014 2.91389 2.92433 2.98973 3.04588 3.06071 3.09659 3.10842 3.16894 3.18001 3.21970 3.25404 3.28213 3.30209 3.31386 3.31745 3.37521 3.38820 3.44567 3.46490 3.46598 3.51123 3.52341 3.56149 3.60137 3.93263 4.34151 4.35400 4.39063 4.42171 4.47700 4.52688 4.53665 4.55888 4.66892 4.68069 4.72040 4.83017 4.91421 5.61833 5.88111 1-A. Mulliken charges: 1 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 C C C C C C H H H H H C H C H H C H F F O C O C H H H -0.391719 -0.204339 0.401067 0.121915 -0.397701 -0.132872 0.198260 0.193229 0.192622 0.197705 0.195894 -0.427064 0.203905 -0.564924 0.234824 0.235218 0.518465 0.199689 -0.336944 -0.324852 -0.184409 0.399247 -0.426885 -0.564283 0.213531 0.228724 0.221697 -0.00000 5.21574421e-01 -3.62672244e-01 1.36599080e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3257 -0.9218 3.4720 3.8291 -87.8785 -87.2025 -86.9071 13.0323 -1.1213 -11.0802 -0.5491 0.1268 0.4223 13.0323 -1.1213 -11.0802 14.7548 -27.1489 6.6105 -18.5635 -16.9780 10.7051 -2.8255 11.5599 12.5709 -7.5486 -2536.7145 -1336.9947 -470.1841 116.1132 5.1532 -6.0693 -58.7689 4.3117 -27.9958 -728.1886 -506.3448 -336.9692 -33.6760 -5.1497 -5.0850 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -775.7846172 5.702E-9 6.33E-6 4.3985269,-0.3573325,-4.0411944,-5.1695581,-4.3350531,9.9576841 C01 [X(C11H12F2O2)] 1.469401 0.2299825 0.2397303 0.000002265 0.000004277 0.000000979 -0.000001376 -0.000008401 -0.000001973 0.000002569 0.000003384 -0.000001298 0.000005987 0.000007248 -0.000002276 -0.000001539 -0.000000385 -0.000005191 -0.000006586 0.000001652 -0.000000809 -0.000003145 -0.000001235 -0.000001255 -0.000001094 -0.000001115 0.000001735 -0.000002479 0.000002161 -0.000001543 -0.000001462 0.000004073 -0.000003781 -0.000001798 0.000001571 -0.000003969 -0.000015841 0.000000875 0.000018232 0.000003529 -0.000002097 0.000000247 0.000005152 0.000001053 -0.000006637 0.000004185 0.000003277 0.000001939 0.000003175 -0.000000887 0.000002914 0.000002065 -0.000005794 0.000018223 0.000002694 -0.000002705 0.000003744 0.000008630 0.000006541 -0.000008481 0.000002958 -0.000001355 0.000000957 0.000009936 -0.000014148 -0.000000484 -0.000006062 0.000004093 -0.000010260 -0.000005659 0.000001652 -0.000002387 -0.000012505 -0.000004945 -0.000024515 -0.000000671 0.000000174 0.000009362 0.000003313 -0.000001483 0.000006383 0.000003762 0.000002521 0.000010145 202.11330640000006 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GM-HPC2-COMP006 JC1351B@STAFF.GRE-AD.GRE.AC.UK Title Card Required ES64L-G16RevB.01 75 C1[X(C11H12F2O2)] RPBE1PBE 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-31+G(d,p) 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 0 202.11330640000006 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required 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 12 12 12 12 12 12 1 1 1 1 1 12 1 12 1 1 12 1 19 19 16 12 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 18.9984032 18.9984032 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 1 0 1 1 1 0 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 6.7500000 6.7500000 5.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/greenwich/gaussian/g16/g16/l101.exe) Structure from the checkpoint file: "/tmp/Gau-51368.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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 17 17 17 21 22 22 24 24 24 2 6 7 3 8 4 12 5 9 6 10 11 13 14 21 15 16 17 18 19 20 22 23 24 25 26 27 1.3944 1.3952 1.0869 1.3967 1.088 1.3977 1.5102 1.3943 1.0871 1.3956 1.087 1.0869 1.0941 1.5227 1.4421 1.0953 1.0949 1.5035 1.0923 1.3766 1.3785 1.3464 1.2137 1.4945 1.09 1.0955 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 13 13 14 12 12 12 15 15 16 14 14 14 18 18 19 12 21 21 23 22 22 22 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 21 22 22 22 24 24 24 24 24 24 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 21 14 21 21 15 16 17 16 17 17 18 19 20 19 20 20 22 23 24 24 25 26 27 26 27 27 120.0672 119.7763 120.1545 120.3675 120.0981 119.5334 119.4274 119.7218 120.8105 120.2267 119.7759 119.9957 120.1849 119.7365 120.0786 119.7246 120.1426 120.1324 109.4059 111.4876 111.1932 110.2575 108.6215 105.7941 109.9011 109.0592 112.8871 108.3357 108.19 108.3585 115.3994 109.4454 110.3378 107.7416 107.5383 105.9272 117.2921 123.1661 111.1218 125.7099 109.8689 108.9553 110.5548 109.4281 110.3136 107.674 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 3 3 13 13 13 21 21 21 3 13 14 12 12 12 15 15 15 16 16 16 12 12 21 21 21 23 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 21 21 22 22 22 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 21 21 21 17 17 17 17 17 17 17 17 17 22 22 24 24 24 24 24 24 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 21 13 14 21 6 10 6 10 1 11 1 11 15 16 17 15 16 17 15 16 17 22 22 22 18 19 20 18 19 20 18 19 20 23 24 25 26 27 25 26 27 0.3495 -179.279 179.8276 0.1991 -0.1267 179.6311 -179.6028 0.155 -0.1749 177.5358 179.4557 -2.8336 -0.2214 -179.7366 -177.9065 2.5782 25.4593 -96.762 145.4392 -156.8623 80.9164 -36.8824 0.4443 -179.6496 179.9584 -0.1354 -0.2689 179.9733 179.8253 0.0674 -61.2044 57.4181 177.9189 177.0662 -64.3112 56.1895 59.8005 178.4231 -61.0761 -78.8579 41.5862 159.9465 59.815 -178.4918 -62.3098 -62.0308 59.6624 175.8444 -179.2845 -57.5913 58.5907 -1.8551 177.6474 170.9396 -69.1877 48.9518 -9.5734 110.2993 -131.5612 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00031 0.00086 0.00202 0.00338 0.00652 0.01615 0.01746 0.01777 0.02035 0.02095 0.02390 0.02502 0.02676 0.02872 0.02904 0.03253 0.03619 0.04717 0.04820 0.05353 0.05427 0.05744 0.06412 0.06953 0.07276 0.09422 0.10704 0.11203 0.11390 0.11700 0.12120 0.12370 0.12563 0.13528 0.13823 0.14780 0.16469 0.17879 0.18540 0.18656 0.19118 0.19267 0.20124 0.20839 0.22354 0.23711 0.25227 0.26491 0.29884 0.30069 0.31130 0.32161 0.33808 0.34489 0.34675 0.34786 0.34840 0.35198 0.35408 0.35822 0.36078 0.36234 0.36485 0.36530 0.36629 0.36716 0.36888 0.42363 0.42553 0.42752 0.46924 0.48205 0.48287 0.51928 0.87447 Angle between quadratic step and forces= 80.31 degrees. 1 2 0.00056950 0.00000017 0.00000013 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 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 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 2.63513 2.63660 2.05392 2.63944 2.05605 2.64122 2.85387 2.63479 2.05434 2.63728 2.05411 2.05387 2.06750 2.87744 2.72520 2.06976 2.06908 2.84113 2.06418 2.60147 2.60497 2.54429 2.29365 2.82419 2.05987 2.07013 2.06635 2.09557 2.09049 2.09709 2.10081 2.09611 2.08625 2.08440 2.08954 2.10854 2.09835 2.09048 2.09432 2.09762 2.08980 2.09577 2.08959 2.09688 2.09671 1.90949 1.94583 1.94069 1.92436 1.89580 1.84646 1.91814 1.90344 1.97025 1.89081 1.88827 1.89121 2.01410 1.91018 1.92576 1.88045 1.87690 1.84878 2.04713 2.14965 1.93944 2.19405 1.91757 1.90163 1.92954 1.90988 1.92534 1.87927 0.00610 -3.12901 3.13858 0.00347 -0.00221 3.13515 -3.13466 0.00271 -0.00305 3.09858 3.13209 -0.04946 -0.00386 -3.13699 -3.10505 0.04500 0.44435 -1.68882 2.53839 -2.73776 1.41226 -0.64372 0.00775 -3.13548 3.14087 -0.00236 -0.00469 3.14113 3.13854 0.00118 -1.06822 1.00214 3.10527 3.09039 -1.12244 0.98069 1.04372 3.11407 -1.06598 -1.37633 0.72582 2.79159 1.04397 -3.11527 -1.08751 -1.08264 1.04131 3.06906 -3.12911 -1.00516 1.02260 -0.03238 3.10053 2.98346 -1.20755 0.85437 -0.16709 1.92509 -2.29618 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 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00000 -0.00004 0.00001 0.00003 -0.00000 0.00000 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00006 0.00006 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00003 -0.00003 -0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00003 -0.00009 0.00007 0.00007 -0.00004 -0.00008 0.00007 0.00009 -0.00012 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00005 -0.00000 -0.00005 0.00001 -0.00002 0.00006 0.00003 0.00069 0.00065 0.00068 0.00064 0.00060 0.00063 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00019 0.00017 0.00017 0.00016 0.00014 0.00014 0.00020 0.00018 0.00018 0.00023 0.00024 0.00024 0.00012 0.00012 0.00015 0.00011 0.00011 0.00013 0.00014 0.00013 0.00016 -0.00008 -0.00008 0.00054 0.00064 0.00042 0.00054 0.00065 0.00043 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00000 -0.00004 0.00001 0.00003 -0.00000 0.00000 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00006 0.00006 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00003 -0.00003 -0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00003 -0.00009 0.00007 0.00007 -0.00004 -0.00008 0.00007 0.00009 -0.00012 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00005 -0.00000 -0.00005 0.00001 -0.00002 0.00006 0.00003 0.00069 0.00065 0.00068 0.00064 0.00060 0.00063 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00019 0.00017 0.00017 0.00016 0.00014 0.00014 0.00020 0.00018 0.00018 0.00023 0.00024 0.00024 0.00012 0.00012 0.00015 0.00011 0.00011 0.00013 0.00014 0.00013 0.00016 -0.00008 -0.00008 0.00054 0.00064 0.00042 0.00054 0.00065 0.00043 2.63513 2.63659 2.05392 2.63944 2.05605 2.64122 2.85390 2.63479 2.05433 2.63729 2.05411 2.05387 2.06750 2.87743 2.72523 2.06976 2.06909 2.84114 2.06418 2.60142 2.60498 2.54432 2.29364 2.82419 2.05983 2.07015 2.06635 2.09557 2.09048 2.09710 2.10081 2.09609 2.08627 2.08440 2.08948 2.10860 2.09835 2.09047 2.09433 2.09763 2.08980 2.09576 2.08958 2.09690 2.09670 1.90950 1.94582 1.94071 1.92438 1.89578 1.84642 1.91813 1.90345 1.97027 1.89080 1.88828 1.89120 2.01411 1.91019 1.92575 1.88043 1.87688 1.84880 2.04716 2.14968 1.93935 2.19412 1.91765 1.90159 1.92946 1.90995 1.92543 1.87915 0.00610 -3.12902 3.13858 0.00346 -0.00220 3.13515 -3.13464 0.00271 -0.00306 3.09853 3.13209 -0.04950 -0.00386 -3.13701 -3.10500 0.04503 0.44504 -1.68817 2.53907 -2.73712 1.41286 -0.64309 0.00776 -3.13549 3.14089 -0.00235 -0.00471 3.14113 3.13854 0.00119 -1.06803 1.00231 3.10544 3.09055 -1.12230 0.98084 1.04391 3.11425 -1.06580 -1.37610 0.72606 2.79184 1.04409 -3.11515 -1.08737 -1.08253 1.04141 3.06920 -3.12897 -1.00503 1.02276 -0.03246 3.10045 2.98399 -1.20691 0.85479 -0.16655 1.92573 -2.29575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.002380 0.000570 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.320564e-09 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 345 A 345 A 345 564 345 56 56 1007.1280060494 27 27 27 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=131 Grimme-D3 -0.0155584559 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.394448 0.000000 2.421695 1.396730 0.000000 2.788430 2.413012 1.397673 0.000000 2.413559 2.785851 2.420652 1.394272 0.000000 1.395229 2.416748 2.799599 2.418339 1.395591 0.000000 1.086888 2.152013 3.404011 3.875301 3.400542 2.156739 0.000000 2.156374 1.088017 2.152398 3.397921 3.873828 3.403237 2.479837 0.000000 3.875537 3.398569 2.155091 1.087110 2.154375 3.402941 4.962405 4.295579 0.000000 3.400078 3.872827 3.403369 2.151511 1.086988 2.156342 4.300984 4.960788 2.476916 0.000000 2.156591 3.402350 3.886457 3.403420 2.156808 1.086861 2.486982 4.301850 4.300514 2.485979 0.000000 3.800728 2.514590 1.510205 2.529128 3.809399 4.309164 4.665476 2.707060 2.734469 4.678984 5.395984 0.000000 4.001536 2.619408 2.139085 3.389706 4.541781 4.788259 4.684679 2.383218 3.734331 5.493976 5.854449 1.094074 0.000000 4.586953 3.391689 2.506775 3.265155 4.495974 5.042957 5.410887 3.511799 3.292835 5.273032 6.090823 1.522677 2.160825 0.000000 4.832246 3.838220 2.763551 3.034666 4.224853 4.994292 5.750372 4.213389 2.815043 4.822808 5.991342 2.157209 3.065609 1.095269 0.000000 4.301261 3.183754 2.720458 3.617611 4.634569 4.920209 4.980786 3.155152 3.899761 5.487225 5.913680 2.146208 2.511336 1.094912 1.775657 0.000000 5.980681 4.695919 3.855147 4.636318 5.935437 6.511842 6.746093 4.596912 4.490230 6.674762 7.571680 2.521831 2.751560 1.503463 2.118517 2.120421 0.000000 6.567877 5.283547 4.261961 4.873110 6.242968 6.979547 7.407194 5.273171 4.518397 6.889007 8.050065 2.850366 3.141521 2.205078 2.539173 3.077650 1.092316 0.000000 6.815608 5.628595 4.858357 5.515765 6.725607 7.299412 7.542314 5.535426 5.330487 7.396596 8.309339 3.717033 4.013040 2.352357 2.590405 2.576717 1.376636 2.001180 0.000000 6.187672 4.826898 4.296299 5.359967 6.612814 6.967990 6.795278 4.420316 5.406858 7.475370 8.029252 2.929636 2.606338 2.366696 3.292324 2.601434 1.378488 2.000219 2.199286 0.000000 4.803752 3.658667 2.436205 2.866226 4.228947 5.035326 5.748591 3.976198 2.576019 4.879536 6.091953 1.442116 2.069859 2.365079 2.604527 3.321600 2.869583 2.621718 4.118657 3.470406 0.000000 5.153649 4.088278 3.090532 3.502588 4.697939 5.409695 6.024599 4.332933 3.301967 5.321771 6.413106 2.381810 2.540326 3.604479 3.942819 4.465951 3.964045 3.598795 5.287864 4.249211 1.346380 0.000000 4.795136 3.764135 3.154566 3.818684 4.832712 5.254553 5.516314 3.837349 3.937901 5.577029 6.218781 2.685051 2.426787 4.111705 4.649067 4.764091 4.551511 4.380159 5.919046 4.522013 2.252535 1.213745 0.000000 6.429700 5.473271 4.366675 4.427327 5.561432 6.469475 7.346811 5.805959 3.915142 5.954354 7.409773 3.693130 3.972901 4.669688 4.780847 5.655171 4.811900 4.146945 6.029856 5.245821 2.344447 1.494497 2.413343 0.000000 6.977497 6.064698 5.109777 5.232654 6.261955 7.065874 7.819109 6.319827 4.824085 6.655613 7.960572 4.497808 4.582017 5.593494 5.801950 6.530810 5.679977 5.016365 6.939788 5.927942 3.270216 2.128152 2.579173 1.090036 0.000000 6.365558 5.582588 4.398097 4.109586 5.117490 6.168702 7.341994 6.102825 3.446245 5.328703 7.037095 4.015824 4.519143 4.945088 4.834627 5.930790 5.297558 4.667581 6.429147 5.931672 2.679685 2.120654 3.049678 1.095467 1.783983 0.000000 7.127955 6.070759 4.888032 4.995225 6.233569 7.200218 8.064958 6.341124 4.367961 6.616577 8.179327 3.954552 4.256032 4.619656 4.689908 5.671144 4.457380 3.608234 5.566086 4.956945 2.554075 2.139326 3.170209 1.093464 1.792041 1.767215 0.000000 C11H12F2O2 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 0 202.11330640000006 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7236520 0.4046084 0.3100589 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 NBasis= 345 RedAO= T EigKep= 1.66D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 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= 345 344 344 345 345 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -775.784617219318 -775.784617219 1 7.694064077838e+02 -3.830376030171e+03 1.278075103342e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1610612736 LenX= 1610369087 LenY= 1610249621 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8362 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1610612736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 81 IRICut= 202 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=0 IntGTp=1. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.93D-14 1.19D-09 XBig12= 1.21D+02 5.90D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.93D-14 1.19D-09 XBig12= 1.97D+01 8.53D-01. 81 vectors produced by pass 2 Test12= 1.93D-14 1.19D-09 XBig12= 1.72D-01 3.81D-02. 81 vectors produced by pass 3 Test12= 1.93D-14 1.19D-09 XBig12= 7.44D-04 2.81D-03. 81 vectors produced by pass 4 Test12= 1.93D-14 1.19D-09 XBig12= 1.61D-06 9.80D-05. 79 vectors produced by pass 5 Test12= 1.93D-14 1.19D-09 XBig12= 2.74D-09 3.09D-06. 19 vectors produced by pass 6 Test12= 1.93D-14 1.19D-09 XBig12= 4.25D-12 1.43D-07. 3 vectors produced by pass 7 Test12= 1.93D-14 1.19D-09 XBig12= 6.03D-15 5.76D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 506 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.105 13.311 159.554 -0.319 -17.583 185.733 199.455 12.278 154.795 -1.928 -18.714 201.473 (Enter /opt/software/greenwich/gaussian/g16/g16/l716.exe) PT5909.700S 2022-05-10T22:54:41.000 -24.80943 -24.80916 -19.28239 -19.22571 -10.39534 -10.37288 -10.30913 -10.25541 -10.24863 -10.24436 -10.24429 -10.24376 -10.24364 -10.24271 -10.23439 -1.28913 -1.23195 -1.14603 -1.05516 -0.89229 -0.84464 -0.78510 -0.77365 -0.77154 -0.71397 -0.65650 -0.63529 -0.62296 -0.58208 -0.57006 -0.56580 -0.54275 -0.52653 -0.51153 -0.49906 -0.48568 -0.46867 -0.46165 -0.44938 -0.44196 -0.43531 -0.43220 -0.42594 -0.42080 -0.40921 -0.40534 -0.39043 -0.38315 -0.36936 -0.36518 -0.35352 -0.34703 -0.32259 -0.29714 -0.26978 -0.26390 -0.01364 -0.01089 0.00811 0.01679 0.02749 0.03395 0.03547 0.04566 0.05214 0.05557 0.05846 0.06067 0.07242 0.07587 0.07896 0.08352 0.08730 0.09776 0.10278 0.10725 0.11349 0.11579 0.12249 0.12561 0.13235 0.13676 0.13915 0.14318 0.15297 0.15776 0.16499 0.16955 0.17058 0.17330 0.17774 0.18283 0.19338 0.19544 0.20119 0.20521 0.20816 0.21320 0.22474 0.22704 0.22958 0.23426 0.23835 0.24325 0.24864 0.25292 0.25579 0.26249 0.26414 0.26887 0.27309 0.27657 0.28645 0.28765 0.29039 0.29870 0.30402 0.31089 0.31467 0.32097 0.32725 0.33339 0.34255 0.35037 0.35296 0.35422 0.36437 0.36822 0.37361 0.37812 0.38361 0.39339 0.40177 0.40657 0.40990 0.41575 0.42404 0.43152 0.44206 0.45163 0.45467 0.46778 0.50228 0.51345 0.53797 0.59647 0.62401 0.66354 0.67625 0.69054 0.71308 0.71508 0.72073 0.73133 0.73710 0.73938 0.74891 0.76240 0.76938 0.77463 0.78344 0.79137 0.79754 0.81221 0.82824 0.83920 0.85146 0.86596 0.87436 0.89695 0.90680 0.92122 0.93412 0.95254 0.96591 0.98257 0.98917 0.99680 1.00346 1.01944 1.03304 1.04108 1.05328 1.07746 1.09610 1.11402 1.12382 1.13530 1.14276 1.15880 1.17298 1.18947 1.19746 1.22371 1.24536 1.25159 1.27425 1.29828 1.30594 1.32204 1.34195 1.36542 1.37607 1.38855 1.39873 1.41303 1.41660 1.42779 1.43473 1.44608 1.45880 1.46824 1.50070 1.52208 1.52788 1.54124 1.59912 1.61707 1.63656 1.64736 1.65205 1.67535 1.69678 1.70320 1.70993 1.71292 1.73458 1.75569 1.76988 1.79998 1.81688 1.82687 1.83802 1.84491 1.84722 1.86354 1.87645 1.89316 1.90173 1.92189 1.92752 1.94038 1.94669 1.96890 1.98365 1.98953 2.00181 2.01389 2.02377 2.02796 2.03320 2.04364 2.05015 2.06102 2.06537 2.09200 2.09487 2.10965 2.11703 2.12545 2.12935 2.15140 2.17051 2.17608 2.21720 2.25388 2.29291 2.29962 2.30689 2.31695 2.32667 2.34470 2.37653 2.38333 2.40562 2.41032 2.42958 2.43448 2.44308 2.47642 2.48917 2.49494 2.54419 2.55388 2.56731 2.57227 2.57842 2.60509 2.61149 2.63129 2.63480 2.65569 2.67232 2.68854 2.70660 2.75344 2.76281 2.78668 2.79885 2.80700 2.82978 2.85662 2.86941 2.89410 2.90014 2.91389 2.92433 2.98973 3.04588 3.06070 3.09659 3.10842 3.16894 3.18001 3.21970 3.25404 3.28213 3.30209 3.31386 3.31745 3.37521 3.38820 3.44567 3.46490 3.46598 3.51123 3.52341 3.56149 3.60137 3.93263 4.34151 4.35400 4.39063 4.42171 4.47700 4.52688 4.53665 4.55888 4.66892 4.68069 4.72040 4.83017 4.91421 5.61833 5.88111 1-A. Mulliken charges: 1 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 C C C C C C H H H H H C H C H H C H F F O C O C H H H -0.391719 -0.204339 0.401067 0.121915 -0.397701 -0.132873 0.198260 0.193229 0.192622 0.197705 0.195894 -0.427064 0.203905 -0.564924 0.234824 0.235218 0.518465 0.199689 -0.336944 -0.324852 -0.184409 0.399248 -0.426885 -0.564283 0.213531 0.228724 0.221697 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 14 17 19 20 21 22 23 24 C C C C C C C C C F F O C O C -0.193458 -0.011110 0.401067 0.314537 -0.199997 0.063021 -0.223159 -0.094882 0.718154 -0.336944 -0.324852 -0.184409 0.399248 -0.426885 0.099669 0.00000 5.21573876e-01 -3.62672230e-01 1.36599003e+00 1.98104532e+02 1.33110456e+01 1.59553610e+02 -3.18512562e-01 -1.75828390e+01 1.85732893e+02 -7.2672 -0.0008 -0.0006 0.0007 7.4569 9.1855 23.0331 38.7990 49.3609 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6637 38.7289 49.3344 55.7263 70.5128 75.6032 85.5639 169.2218 194.3033 237.4108 263.4550 315.1371 334.5366 412.0223 447.8631 464.4733 537.4118 542.7158 575.8891 606.0447 627.3951 635.9521 679.6630 714.8536 778.5014 824.2883 866.3991 879.6837 935.0197 942.6060 985.4010 999.2477 1015.7819 1017.3341 1028.5567 1053.2440 1057.3748 1058.5085 1088.5658 1110.2110 1129.1004 1139.7917 1173.7267 1194.5331 1229.4050 1261.0217 1275.2820 1292.4072 1335.8375 1362.0277 1373.0736 1388.1218 1393.8738 1408.2462 1432.0955 1444.1603 1448.3008 1456.0356 1490.2387 1535.4826 1656.5833 1675.7270 1807.9081 3081.7283 3094.5449 3124.6615 3154.4079 3164.3342 3168.2816 3202.5318 3206.6747 3208.1733 3216.1661 3223.7902 3232.2213 3.8627 7.7251 7.1175 1.7047 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