Gaussian 16 GINC-AMD30 OCHARAPALE 4F_isomer_49 opt ES64L-G16RevC.02 6-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 18 18 50 50 500 (5D, 7F) CBSB1 48 48 C1[X(C10H4F4)] C1[X(C10H4F4)] RHF STO-3G FOpt #P opt EmpiricalDispersion=GD3BJ integral(grid=ultrafinegrid) GFInput pop=full IOP(3/74=-78) IOP(6/7=3) IOP(3/5=10) IOP(3/175=01217700) IOP(3/177=414500) IOP(3/178=4859300) SCF=YQC 196.10061279999996 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0C0C0C0F0F0F0F0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1238,.7007,.0146;.1238,-.7007,-.0146;-.9656,-1.5964,-.0037;.9656,1.5964,.0037;1.454,-1.1679,-.054;-1.454,1.1679,.054;-2.2739,-1.1104,.0355;2.2739,1.1104,-.0355;-2.5164,.2619,.0641;2.5164,-.2619,-.0641;-.7743,-2.9402,-.0306;.7743,2.9402,.0306;1.7348,-2.4958,-.0828;-1.7348,2.4958,.0828;3.1065,1.8021,-.0437;-3.1065,-1.8021,.0437;-3.5355,.6257,.0944;3.5355,-.6257,-.0944; g16 Output=4F_isomer_49.log nproc=16 mem = 60GB chk=4F_isomer_49.chk #P opt EmpiricalDispersion=GD3BJ integral(grid=ultrafinegrid) GFInput 1/18=20,19=15,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=10,11=9,24=10,25=1,30=1,71=1,74=-78,75=-5,124=41,175=1217700,177=414500,178=4859300/1,2,3 4//1 5/5=2,8=4,13=1,38=1/8,2,8 6/7=3,28=1/1 7//1,2,3,16 1/18=20,19=15/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=10,11=9,25=1,30=1,71=1,74=-78,75=-5,124=41,175=1217700,177=414500,178=4859300/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=4,13=1,38=1/8,2,8 7//1,2,3,16 1/18=20,19=15/3(-5) 2/9=110/2 6/7=3,19=2,28=1/1 99/9=1/99 4F_isomer_49 opt 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 12 12 12 12 19 19 19 19 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /prod/precompiled/gaussian/16c2/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 2 4 6 3 5 7 11 8 12 10 13 9 14 9 16 10 15 17 18 1.4235 1.4103 1.4103 1.4103 1.4103 1.3962 1.3576 1.3962 1.3576 1.3962 1.3576 1.3962 1.3576 1.3939 1.0825 1.3939 1.0825 1.0825 1.0825 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 2 2 4 1 1 3 2 2 7 1 1 8 2 2 10 1 1 9 3 3 9 4 4 10 6 6 7 5 5 8 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 6 6 3 5 5 7 11 11 8 12 12 10 13 13 9 14 14 9 16 16 10 15 15 7 17 17 8 18 18 119.3891 119.3891 121.2218 119.3892 119.3891 121.2218 120.1937 121.311 118.4953 120.1938 121.3109 118.4952 120.1938 121.3109 118.4953 120.1937 121.311 118.4953 120.4171 119.9029 119.68 120.417 119.9023 119.6807 120.4172 119.9027 119.6801 120.4171 119.9024 119.6804 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 4 4 6 6 2 2 6 6 2 2 4 4 1 1 5 5 1 1 3 3 2 2 11 11 1 1 12 12 2 2 13 13 1 1 14 14 3 3 16 16 4 4 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 2 2 2 2 4 4 4 4 6 6 6 6 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 10 10 10 10 3 5 3 5 8 12 8 12 9 14 9 14 7 11 7 11 10 13 10 13 9 16 9 16 10 15 10 15 8 18 8 18 7 17 7 17 6 17 6 17 5 18 5 18 179.9996 -0.0007 -0.0004 179.9993 0.0009 179.9999 -179.9992 -0.0001 0.0008 -179.9999 -179.9992 0.0001 -0.0001 179.9991 -179.9998 -0.0005 0.0003 179.9997 180.0 -0.0006 0.0002 179.9993 -179.999 0.0001 -0.0006 179.9991 -179.9996 0.0 0.0 179.9996 -179.9995 0.0001 -0.0006 179.9991 -180.0 -0.0002 0.0001 -179.9996 -179.999 0.0013 0.0001 -179.9995 -179.9995 0.0009 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 570 A 500 A 760 570 872.4317930974 18 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE0DH ExCW=0 ScaHFX= 0.500000 ScaDFX= 0.500000 0.500000 0.875000 0.875000 ScalE2= 0.125000 0.125000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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= 500 RedAO= T EigKep= 1.42D-06 NBF= 500 NBsUse= 498 1.00D-06 EigRej= 6.16D-07 NBFU= 498 Berny optimization. local minimum Step number 5 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01893 0.01913 0.01918 0.02030 0.02039 0.02044 0.02045 0.02045 0.02048 0.02136 0.02142 0.02149 0.02149 0.02158 0.02158 0.15440 0.16000 0.16000 0.16000 0.21934 0.22458 0.22545 0.24437 0.25000 0.25000 0.25000 0.25000 0.25000 0.26166 0.33370 0.35688 0.35688 0.35688 0.35732 0.40779 0.41293 0.42962 0.44567 0.45176 0.45363 0.45405 0.46404 0.49951 0.53441 0.53441 0.53441 0.53668 0.54953 -1.09340482e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.68282 2.66193 2.66193 2.66193 2.66193 2.55550 2.49478 2.55550 2.49478 2.55550 2.49478 2.55550 2.49478 2.64199 2.03638 2.64199 2.03638 2.03638 2.03638 2.05960 2.05960 2.16398 2.05960 2.05960 2.16398 2.13251 2.08014 2.07053 2.13251 2.08014 2.07053 2.13251 2.08014 2.07053 2.13251 2.08014 2.07053 2.09107 2.07927 2.11285 2.09107 2.07927 2.11285 2.09107 2.07927 2.11285 2.09107 2.07927 2.11285 -3.14159 0.00000 0.00000 -3.14159 -0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00000 -3.14159 3.14159 -0.00000 0.00000 -3.14159 3.14159 -0.00000 0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00005 0.00002 0.00002 -0.00005 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00039 0.00005 0.00005 0.00005 0.00005 -0.00004 0.00003 -0.00004 0.00003 -0.00004 0.00003 -0.00004 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00008 0.00008 -0.00015 0.00008 0.00008 -0.00015 -0.00009 0.00000 0.00009 -0.00009 0.00000 0.00009 -0.00009 0.00000 0.00009 -0.00009 0.00000 0.00009 0.00002 0.00003 -0.00004 0.00002 0.00003 -0.00004 0.00002 0.00003 -0.00004 0.00002 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00013 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00009 0.00000 -0.00009 0.00000 -0.00009 0.00000 -0.00009 0.00012 -0.00003 0.00012 -0.00003 -0.00003 -0.00003 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00004 0.00006 -0.00001 -0.00004 0.00006 -0.00001 -0.00004 0.00006 -0.00001 -0.00004 0.00006 -0.00001 0.00002 0.00010 -0.00012 0.00002 0.00010 -0.00012 0.00002 0.00010 -0.00012 0.00002 0.00010 -0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00026 0.00004 0.00004 0.00004 0.00004 -0.00004 -0.00007 -0.00004 -0.00007 -0.00004 -0.00007 -0.00004 -0.00007 0.00011 -0.00001 0.00011 -0.00001 -0.00001 -0.00001 0.00010 0.00010 -0.00020 0.00010 0.00010 -0.00020 -0.00014 0.00006 0.00008 -0.00014 0.00006 0.00008 -0.00014 0.00006 0.00008 -0.00014 0.00006 0.00008 0.00004 0.00013 -0.00017 0.00004 0.00013 -0.00017 0.00004 0.00013 -0.00017 0.00004 0.00013 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 2.68256 2.66196 2.66196 2.66196 2.66196 2.55546 2.49471 2.55546 2.49471 2.55546 2.49471 2.55546 2.49471 2.64210 2.03637 2.64210 2.03637 2.03637 2.03637 2.05970 2.05970 2.16378 2.05970 2.05970 2.16378 2.13238 2.08020 2.07061 2.13238 2.08020 2.07061 2.13238 2.08020 2.07061 2.13238 2.08020 2.07061 2.09111 2.07940 2.11268 2.09111 2.07940 2.11268 2.09111 2.07940 2.11268 2.09111 2.07940 2.11268 3.14159 -0.00000 -0.00000 3.14159 0.00000 3.14159 -3.14159 -0.00000 0.00000 3.14159 -3.14159 -0.00000 0.00000 3.14159 -3.14159 -0.00000 0.00000 3.14159 -3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000017 0.000238 0.000084 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.466986e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 2 4 6 3 5 7 11 8 12 10 13 9 14 9 16 10 15 17 18 1.4197 1.4086 1.4086 1.4086 1.4086 1.3523 1.3202 1.3523 1.3202 1.3523 1.3202 1.3523 1.3202 1.3981 1.0776 1.3981 1.0776 1.0776 1.0776 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 3 2 2 7 1 1 8 2 2 10 1 1 9 3 3 9 4 4 10 6 6 7 5 5 8 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 6 6 3 5 5 7 11 11 8 12 12 10 13 13 9 14 14 9 16 16 10 15 15 7 17 17 8 18 18 118.0065 118.0065 123.987 118.0065 118.0065 123.987 122.1841 119.1832 118.6327 122.1841 119.1832 118.6327 122.1841 119.1832 118.6327 122.1841 119.1832 118.6327 119.8094 119.1331 121.0574 119.8094 119.1331 121.0574 119.8094 119.1331 121.0574 119.8094 119.1331 121.0574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 6 2 2 6 6 2 2 4 4 1 1 5 5 1 1 3 3 2 2 11 11 1 1 12 12 2 2 13 13 1 1 14 14 3 3 16 16 4 4 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 2 2 2 2 4 4 4 4 6 6 6 6 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 10 10 10 3 5 3 5 8 12 8 12 9 14 9 14 7 11 7 11 10 13 10 13 9 16 9 16 10 15 10 15 8 18 8 18 7 17 7 17 6 17 6 17 5 18 5 180.0 0.0 0.0 180.0 0.0 180.0 -180.0 0.0 0.0 180.0 -180.0 0.0 0.0 180.0 -180.0 0.0 0.0 180.0 -180.0 0.0 0.0 180.0 -180.0 0.0 0.0 180.0 -180.0 0.0 0.0 -180.0 -180.0 0.0 0.0 180.0 -180.0 0.0 0.0 -180.0 180.0 0.0 0.0 -180.0 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0193698935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.10061279999996 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0C0C0C0F0F0F0F0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1238,.7007,.0146;.1238,-.7007,-.0146;-.9656,-1.5964,-.0037;.9656,1.5964,.0037;1.454,-1.1679,-.054;-1.454,1.1679,.054;-2.2739,-1.1104,.0355;2.2739,1.1104,-.0355;-2.5164,.2619,.0641;2.5164,-.2619,-.0641;-.7743,-2.9402,-.0306;.7743,2.9402,.0306;1.7348,-2.4958,-.0828;-1.7348,2.4958,.0828;3.1065,1.8021,-.0437;-3.1066,-1.8021,.0437;-3.5355,.6257,.0944;3.5355,-.6257,-.0944; 0.000000 1.423476 0.000000 2.446586 1.410349 0.000000 1.410349 2.446585 3.731413 0.000000 2.446584 1.410348 2.457694 2.807699 0.000000 1.410349 2.446585 2.807701 2.457695 3.731411 0.000000 2.811307 2.432956 1.396239 4.221590 3.729367 2.421387 0.000000 2.432957 2.811309 4.221591 1.396239 2.421388 3.729369 5.061539 0.000000 2.432956 2.811306 2.421387 3.729369 4.221588 1.396240 1.393891 4.865824 0.000000 2.811307 2.432957 3.729369 2.421386 1.396240 4.221589 4.865823 1.393892 5.061537 0.000000 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|11 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|12 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|13 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|15 H 1S|2S|3S|4PX|4PY|4PZ|16 H 1S|2S|3S|4PX|4PY|4PZ|17 H 1S|2S|3S|4PX|4PY|4PZ|18 H 1S|2S|3S|4PX|4PY|4PZ 1.10371 0.88642 0.22140 0.22690 0.17672 0.70757 0.51588 0.51741 0.46378 0.53756 0.23226 -0.01520 0.33360 -0.25806 0.74947 -0.43507 -0.05228 0.00163 0.00174 0.00210 0.00457 0.00545 0.00430 0.03116 0.03503 0.03258 0.05534 0.00185 0.00085 0.00083 0.00103 0.00080 0.00157 0.00214 1.10371 0.88642 0.22140 0.22690 0.17672 0.70757 0.51588 0.51741 0.46378 0.53756 0.23226 -0.01520 0.33360 -0.25806 0.74947 -0.43507 -0.05228 0.00163 0.00174 0.00210 0.00457 0.00545 0.00430 0.03116 0.03503 0.03258 0.05534 0.00185 0.00085 0.00083 0.00103 0.00080 0.00157 0.00214 1.10396 0.88648 0.16119 0.24419 0.17974 0.71912 0.39394 0.54216 0.46017 0.57413 -0.22222 0.00435 0.32720 0.19274 0.02357 -0.00945 0.04642 0.00252 0.00422 0.00209 0.00953 0.00845 0.00648 0.04277 0.03177 0.07138 0.07384 0.00265 0.00234 0.00088 0.00331 0.00087 0.00372 0.00645 1.10396 0.88648 0.16119 0.24419 0.17974 0.71912 0.39394 0.54216 0.46017 0.57413 -0.22222 0.00435 0.32720 0.19274 0.02357 -0.00944 0.04642 0.00252 0.00422 0.00209 0.00953 0.00845 0.00648 0.04277 0.03177 0.07138 0.07384 0.00265 0.00234 0.00088 0.00331 0.00087 0.00372 0.00645 1.10396 0.88648 0.16119 0.24419 0.17974 0.71912 0.39394 0.54216 0.46017 0.57413 -0.22222 0.00435 0.32720 0.19274 0.02357 -0.00944 0.04642 0.00252 0.00422 0.00209 0.00953 0.00845 0.00648 0.04277 0.03177 0.07138 0.07384 0.00265 0.00234 0.00088 0.00331 0.00087 0.00372 0.00645 1.10396 0.88648 0.16119 0.24419 0.17974 0.71912 0.39394 0.54216 0.46017 0.57413 -0.22222 0.00435 0.32720 0.19274 0.02357 -0.00945 0.04642 0.00252 0.00422 0.00209 0.00953 0.00845 0.00648 0.04277 0.03177 0.07138 0.07384 0.00265 0.00234 0.00088 0.00331 0.00087 0.00372 0.00645 1.10374 0.88662 0.22837 0.22428 0.16623 0.72535 0.52091 0.52271 0.43373 0.55857 0.20610 0.18192 0.36254 -0.40235 0.08247 0.02939 0.00772 0.00151 0.00178 0.00112 0.00444 0.00501 0.00325 0.02405 0.01163 0.02130 0.04197 0.00146 0.00074 0.00080 0.00078 0.00043 0.00146 0.00139 1.10374 0.88662 0.22837 0.22428 0.16623 0.72535 0.52091 0.52271 0.43373 0.55857 0.20610 0.18192 0.36254 -0.40235 0.08247 0.02939 0.00772 0.00151 0.00178 0.00112 0.00444 0.00501 0.00325 0.02405 0.01163 0.02130 0.04197 0.00146 0.00074 0.00080 0.00078 0.00043 0.00146 0.00139 1.10374 0.88662 0.22837 0.22428 0.16623 0.72535 0.52091 0.52271 0.43373 0.55857 0.20610 0.18192 0.36254 -0.40235 0.08247 0.02939 0.00772 0.00151 0.00178 0.00112 0.00444 0.00501 0.00325 0.02405 0.01163 0.02130 0.04197 0.00146 0.00074 0.00080 0.00078 0.00043 0.00146 0.00139 1.10374 0.88662 0.22837 0.22428 0.16623 0.72535 0.52091 0.52271 0.43373 0.55857 0.20610 0.18192 0.36254 -0.40235 0.08247 0.02939 0.00772 0.00151 0.00178 0.00112 0.00444 0.00501 0.00325 0.02405 0.01163 0.02130 0.04197 0.00146 0.00074 0.00080 0.00078 0.00043 0.00146 0.00139 1.07753 0.91778 0.31052 0.42732 0.41640 1.07806 0.67066 0.85675 0.84238 0.93508 0.44868 0.63497 0.61774 0.00820 -0.02214 0.00652 0.00333 0.00012 0.00015 0.00000 0.00038 0.00013 0.00160 0.00379 0.00002 0.00486 0.00297 0.00006 0.00014 0.00001 0.00010 0.00000 0.00024 0.00014 1.07753 0.91778 0.31053 0.42732 0.41640 1.07806 0.67066 0.85675 0.84238 0.93508 0.44868 0.63497 0.61774 0.00819 -0.02214 0.00652 0.00333 0.00012 0.00015 0.00000 0.00038 0.00013 0.00160 0.00379 0.00002 0.00486 0.00297 0.00006 0.00014 0.00001 0.00010 0.00000 0.00024 0.00014 1.07753 0.91778 0.31053 0.42732 0.41640 1.07806 0.67066 0.85675 0.84238 0.93508 0.44868 0.63497 0.61774 0.00820 -0.02214 0.00652 0.00333 0.00012 0.00015 0.00000 0.00038 0.00013 0.00160 0.00379 0.00002 0.00486 0.00297 0.00006 0.00014 0.00001 0.00010 0.00000 0.00024 0.00014 1.07753 0.91778 0.31053 0.42732 0.41640 1.07806 0.67066 0.85675 0.84238 0.93508 0.44868 0.63497 0.61774 0.00820 -0.02214 0.00652 0.00333 0.00012 0.00015 0.00000 0.00038 0.00013 0.00160 0.00379 0.00002 0.00486 0.00297 0.00006 0.00014 0.00001 0.00010 0.00000 0.00024 0.00014 0.51595 0.27748 0.02868 0.00634 0.01154 0.00560 0.51595 0.27748 0.02868 0.00634 0.01154 0.00560 0.51595 0.27748 0.02868 0.00634 0.01154 0.00560 0.51595 0.27748 0.02868 0.00634 0.01154 0.00560 0.0000 0.0000 0.0000 0.0000 -90.4628 -60.1872 -77.9785 -0.0001 0.0000 0.0001 -14.2533 16.0223 -1.7690 -0.0001 0.0000 0.0001 0.0001 0.0002 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0001 -1496.7951 -1125.8085 -78.4868 0.0001 0.0000 -0.0004 0.0005 0.0000 -0.0004 -447.8772 -234.3480 -262.1705 0.0002 0.0001 0.0002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.10061279999996 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0C0C0C0F0F0F0F0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.1235,.6989,.0146;.1235,-.6989,-.0146;-.9858,-1.567,-.0027;.9858,1.567,.0027;1.4629,-1.1332,-.0536;-1.4629,1.1332,.0536;-2.2579,-1.1097,.0351;2.2579,1.1097,-.0351;-2.5011,.2668,.0638;2.5011,-.2668,-.0638;-.7829,-2.8712,-.0293;.7829,2.8712,.0293;1.7192,-2.428,-.0813;-1.7192,2.428,.0813;3.07,1.818,-.0426;-3.07,-1.818,.0426;-3.5066,.6531,.0941;3.5066,-.6531,-.0941; 0.000000 1.419687 0.000000 2.424430 1.408630 0.000000 1.408630 2.424430 3.702525 0.000000 2.424430 1.408630 2.487344 2.742593 0.000000 1.408630 2.424430 2.742593 2.487344 3.702525 0.000000 2.797692 2.417074 1.352311 4.205612 3.721936 2.379728 0.000000 2.417074 2.797692 4.205612 1.352311 2.379728 3.721936 5.032210 0.000000 2.417074 2.797692 2.379728 3.721936 4.205612 1.352311 1.398079 4.834099 0.000000 2.797692 2.417074 3.721936 2.379728 1.352311 4.205612 4.834099 1.398079 5.032210 0.000000 3.630699 2.353861 1.320181 4.777693 2.839829 4.062585 2.298396 5.009374 3.578776 4.191517 0.000000 2.353861 3.630699 4.777693 1.320181 4.062585 2.839829 5.009374 2.298396 4.191517 3.578776 5.952291 0.000000 3.630699 2.353861 2.839829 4.062585 1.320181 4.777693 4.191517 3.578776 5.009374 2.298396 2.541568 5.382397 0.000000 2.353861 3.630699 4.062585 2.839829 4.777693 1.320181 3.578776 4.191517 2.298396 5.009374 5.382397 2.541568 5.952291 0.000000 3.384372 3.875217 5.282896 2.099734 3.360452 4.585328 6.079792 1.077605 5.784009 2.161096 6.069041 2.518958 4.455858 4.829466 0.000000 3.875217 3.384372 2.099734 5.282896 4.585328 3.360452 1.077605 6.079792 2.161096 5.784009 2.518958 6.069041 4.829466 4.455858 7.136320 0.000000 3.384372 3.875217 3.360452 4.585328 5.282896 2.099734 2.161096 5.784009 1.077605 6.079792 4.455858 4.829466 6.069041 2.518958 6.680362 2.509945 0.000000 3.875217 3.384372 4.585328 3.360452 2.099734 5.282896 5.784009 2.161096 6.079792 1.077605 4.829466 4.455858 2.518958 6.069041 2.509945 6.680362 7.136320 0.000000 C10H4F4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.10061279999996 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18/rA:18nC0C0C0C0C0C0C0C0C0C0F0F0F0F0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.7098,0,0;-.7098,0,0;-1.3713,1.2437,0;1.3713,-1.2437,0;-1.3713,-1.2437,0;1.3713,1.2437,0;-.699,2.4171,0;.699,-2.4171,0;.699,2.4171,0;-.699,-2.4171,0;-2.6912,1.2708,0;2.6912,-1.2708,0;-2.6912,-1.2708,0;2.6912,1.2708,0;1.255,-3.3402,0;-1.255,3.3402,0;1.255,3.3402,0;-1.255,-3.3402,0; 0.9674870 0.7404311 0.4194331 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= 570 570 570 570 570 MxSgAt= 18 MxSgA2= 18. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 500 RedAO= T EigKep= 1.18D-06 NBF= 500 NBsUse= 498 1.00D-06 EigRej= 5.97D-07 NBFU= 498 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= 570 570 570 570 570 MxSgAt= 18 MxSgA2= 18. 1 3.03153408e-06 1.53452873e-06 7.56039486e-07 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 6 6 6 6 9 9 9 9 1 1 1 1 -0.004342864 0.024578695 0.000512993 0.004342244 -0.024578439 -0.000513194 -0.035689582 -0.003025766 0.000795594 0.035688939 0.003025674 -0.000799087 0.034560555 0.009417017 -0.000662332 -0.034560148 -0.009417397 0.000665289 0.030528720 -0.016493290 -0.001000475 -0.030529098 0.016493045 0.000999791 0.023025394 0.025978772 -0.000113744 -0.023024413 -0.025978761 0.000114052 -0.003496611 0.036533028 0.000692730 0.003496408 -0.036532638 -0.000691371 -0.009233302 0.035516619 0.000810616 0.009233657 -0.035516209 -0.000811080 -0.004202163 -0.000550262 0.000091088 0.004202797 0.000549039 -0.000090049 0.004135069 0.000927874 -0.000083231 -0.004135603 -0.000927000 0.000082411 0.036533028 0.017565749 (Enter /prod/precompiled/gaussian/16c2/g16/l716.exe) Closed 1 1 1 -781.889517615468 -781.889520050422 -0.000002434954 -781.889520059706 -0.000000009284 -781.889520163493 -0.000000103786 -781.889520164979 -0.000000001486 -781.889520165427 -0.000000000448 -781.889520165429 -0.000000000002 -781.889520165445 -0.000000000017 -781.889520165430 0.000000000015 -781.889520165 9 7.796331392035e+02 -3.612737471956e+03 1.165978757243e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8053063680 LenX= 8052399610 LenY= 8052074140 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. (Enter /prod/precompiled/gaussian/16c2/g16/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|14 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|15 H 1S|2S|3S|4PX|4PY|4PZ|16 H 1S|2S|3S|4PX|4PY|4PZ|17 H 1S|2S|3S|4PX|4PY|4PZ|18 H 1S|2S|3S|4PX|4PY|4PZ 1.10370 0.88634 0.22469 0.22791 0.17549 0.70820 0.51871 0.51949 0.46033 0.53809 0.23599 -0.00485 0.33403 -0.21384 0.80698 -0.48118 -0.05091 0.00164 0.00171 0.00206 0.00485 0.00525 0.00369 0.03023 0.03465 0.02846 0.05417 0.00181 0.00080 0.00084 0.00110 0.00071 0.00159 0.00226 1.10370 0.88634 0.22469 0.22791 0.17549 0.70820 0.51871 0.51949 0.46033 0.53809 0.23599 -0.00485 0.33403 -0.21384 0.80698 -0.48118 -0.05091 0.00164 0.00171 0.00206 0.00485 0.00525 0.00369 0.03023 0.03465 0.02846 0.05417 0.00181 0.00080 0.00084 0.00110 0.00071 0.00159 0.00226 1.10389 0.88627 0.16984 0.25058 0.18132 0.72175 0.39928 0.54581 0.46464 0.56252 -0.24359 -0.02103 0.31948 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0.00270 0.02453 0.01221 0.02080 0.03972 0.00152 0.00076 0.00079 0.00083 0.00044 0.00148 0.00144 1.07751 0.91778 0.31613 0.42782 0.41546 1.07408 0.68170 0.85833 0.84213 0.93657 0.43480 0.62962 0.61281 0.01839 -0.02610 0.00811 0.00003 0.00014 0.00018 0.00000 0.00044 0.00016 0.00165 0.00425 0.00003 0.00504 0.00340 0.00007 0.00015 0.00001 0.00011 0.00000 0.00027 0.00017 1.07751 0.91778 0.31613 0.42782 0.41546 1.07408 0.68170 0.85833 0.84213 0.93657 0.43480 0.62962 0.61281 0.01839 -0.02610 0.00811 0.00003 0.00014 0.00018 0.00000 0.00044 0.00016 0.00165 0.00425 0.00003 0.00504 0.00340 0.00007 0.00015 0.00001 0.00011 0.00000 0.00027 0.00017 1.07751 0.91778 0.31613 0.42782 0.41546 1.07408 0.68170 0.85833 0.84213 0.93657 0.43480 0.62962 0.61281 0.01839 -0.02610 0.00811 0.00003 0.00014 0.00018 0.00000 0.00044 0.00016 0.00165 0.00425 0.00003 0.00504 0.00340 0.00007 0.00015 0.00001 0.00011 0.00000 0.00027 0.00017 1.07751 0.91778 0.31613 0.42782 0.41546 1.07408 0.68170 0.85833 0.84213 0.93657 0.43480 0.62962 0.61281 0.01839 -0.02610 0.00811 0.00003 0.00014 0.00018 0.00000 0.00044 0.00016 0.00165 0.00425 0.00003 0.00504 0.00340 0.00007 0.00015 0.00001 0.00011 0.00000 0.00027 0.00017 0.51821 0.27825 0.02817 0.00661 0.01132 0.00568 0.51821 0.27825 0.02817 0.00661 0.01132 0.00568 0.51821 0.27825 0.02817 0.00661 0.01132 0.00568 0.51821 0.27825 0.02817 0.00661 0.01132 0.00568 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C C C C C F F F F H H H H -0.164978 -0.164978 0.121158 0.121158 0.121158 0.121158 0.050795 0.050795 0.050795 0.050795 -0.241228 -0.241228 -0.241228 -0.241228 0.151764 0.151764 0.151764 0.151764 -0.00000 -6.87929980e-09 1.89474445e-08 -3.25524110e-10 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 0.0000 0.0000 -88.4456 -60.5751 -77.3589 0.0000 -0.0000 -0.0000 -12.9857 14.8848 -1.8990 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -1416.9535 -1129.2178 -77.2195 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -431.0294 -223.2123 -258.4314 -0.0000 -0.0000 0.0000 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