Gaussian 09 GINC-KIMIK2020 CBGUSER 000136619 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 229.0744223999999 0 1 AuxInfo=1/0/N:15,9,8,12,13,10,11,14,3,4,1,2,5,6,7/E:(4,5)(6,7)(9,10)(11,12)(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18FFFFFFFC3C3C3C3C3C3CCHHH/rB:;;;;;;;;s1s8;s2s8;s3s9s10;s4s9s11;s5s6s7s8;s9;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4043.inp" -scrdir="/scratch/" chk=000136619.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000136619 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 7 8 8 8 9 9 9 10 11 15 15 15 10 11 12 13 14 14 14 10 11 14 12 13 15 12 13 16 17 18 1.3404 1.3403 1.3404 1.3403 1.3659 1.3659 1.3649 1.3949 1.3949 1.4916 1.3949 1.3949 1.4915 1.3949 1.3948 1.0945 1.0952 1.0953 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 10 10 11 12 12 13 1 1 8 2 2 8 3 3 9 4 4 9 5 5 5 6 6 7 9 9 9 16 16 17 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 14 14 13 15 15 8 12 12 8 13 13 9 10 10 9 11 11 6 7 8 7 8 8 16 17 18 17 18 18 120.0028 119.9948 120.0024 120.0084 119.9968 119.9948 120.4336 119.5637 120.0027 120.4315 119.5699 119.9986 120.4355 119.5756 119.9889 120.4315 119.5699 119.9986 105.1093 105.5572 113.6243 105.5635 113.5905 112.6216 110.0542 111.2557 111.271 108.6925 108.6907 106.7668 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 11 11 14 14 10 10 14 14 10 10 10 11 11 11 13 13 15 15 12 12 15 15 12 12 12 13 13 13 1 1 8 8 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 12 12 12 12 13 13 13 13 1 12 1 12 2 13 2 13 5 6 7 5 6 7 3 10 3 10 4 11 4 11 16 17 18 16 17 18 3 9 3 9 4 9 4 9 179.9962 -0.0142 -0.0032 179.9864 179.9461 0.0237 -0.0545 -179.9769 -0.0053 120.0911 -119.9653 179.9953 -59.9082 60.0353 179.9941 0.0047 -0.0154 179.9953 -179.9806 0.0047 0.0289 -179.9858 90.0958 -149.3683 -30.4477 -89.9137 30.6222 149.5428 0.0003 179.9897 -179.9894 0.0 0.0435 -179.942 179.9665 -0.019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 94 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 25077 LenC2= 4193 LenP2D= 14661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.78D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00877 0.00878 0.01576 0.01661 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.07192 0.07419 0.10476 0.11752 0.15920 0.16001 0.16026 0.20518 0.24994 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25006 0.27368 0.30691 0.33304 0.34174 0.34212 0.34312 0.35462 0.42644 0.42748 0.44212 0.46470 0.47178 0.47976 0.50698 0.51869 0.52121 0.53551 0.57119 0.57156 0.57241 RFO step: Lambda=-2.04717115D-05 EMin= 8.77046102D-03 1 2 3 0.00158976 0.00000107 0.00000000 0.00000138 0.00000127 0.00000127 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.62442 2.62649 2.63606 2.63470 2.65079 2.67927 2.67978 2.67185 2.67748 2.85983 2.66214 2.66552 2.85544 2.66647 2.65636 2.09023 2.08184 2.08168 2.04123 2.17312 2.06884 2.02350 2.12973 2.12993 2.12676 2.05102 2.10541 2.09105 2.07184 2.12029 2.07660 2.06229 2.14429 2.07987 2.07167 2.13164 1.86096 1.86048 1.98690 1.85668 1.94544 1.94574 1.92931 1.93392 1.93440 1.87763 1.87780 1.90901 3.14023 -0.00081 -0.00165 3.14049 -3.14053 0.00063 0.00133 -3.14069 0.00052 2.10636 -2.10491 -3.14137 -1.03553 1.03639 -3.13904 0.00322 0.00988 -3.13105 3.13889 -0.00338 -0.01004 3.13088 1.56850 -2.63474 -0.51196 -1.56532 0.51463 2.63741 0.00000 3.14093 3.14106 -0.00119 0.00046 -3.14046 -3.14071 0.00155 -0.00043 -0.00056 0.00039 0.00030 -0.00138 -0.00048 -0.00055 0.00007 -0.00023 -0.00162 -0.00014 0.00007 -0.00052 -0.00072 -0.00076 -0.00012 -0.00024 -0.00025 -0.00013 -0.00026 0.00039 -0.00026 0.00020 0.00006 -0.00010 -0.00001 0.00011 -0.00013 0.00016 -0.00003 -0.00007 0.00000 0.00007 -0.00022 -0.00002 0.00024 0.00019 0.00026 -0.00031 0.00022 -0.00009 -0.00021 -0.00007 0.00011 0.00008 -0.00004 -0.00002 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00027 0.00053 0.00046 -0.00033 -0.00023 -0.00025 -0.00021 -0.00051 -0.00086 -0.00032 -0.00009 -0.00066 -0.00059 -0.00064 -0.00007 -0.00015 -0.00015 -0.00034 0.00043 -0.00009 -0.00060 0.00028 0.00032 0.00017 -0.00034 0.00017 -0.00036 0.00023 0.00013 -0.00010 -0.00019 0.00028 -0.00017 -0.00019 0.00036 -0.00027 -0.00028 0.00111 -0.00156 0.00042 0.00038 -0.00036 -0.00019 -0.00017 0.00006 0.00007 0.00063 0.00000 0.00004 -0.00001 0.00003 -0.00004 -0.00003 -0.00003 -0.00002 -0.00004 0.00070 -0.00073 -0.00005 0.00069 -0.00074 0.00008 0.00009 0.00009 0.00009 -0.00007 -0.00008 -0.00007 -0.00009 0.00002 -0.00026 0.00028 0.00002 -0.00026 0.00029 -0.00003 -0.00004 -0.00006 -0.00007 0.00005 0.00007 0.00004 0.00006 -0.00063 -0.00087 0.00085 0.00069 -0.00250 -0.00056 -0.00068 0.00047 -0.00015 -0.00469 -0.00008 0.00031 -0.00123 -0.00127 -0.00139 -0.00024 -0.00065 -0.00069 -0.00064 -0.00086 0.00150 -0.00111 0.00086 0.00025 -0.00030 -0.00014 0.00044 -0.00046 0.00056 -0.00010 -0.00037 -0.00001 0.00038 -0.00096 -0.00006 0.00102 0.00094 0.00127 -0.00189 0.00204 -0.00078 -0.00117 -0.00033 0.00092 0.00064 -0.00047 -0.00039 -0.00045 0.00002 -0.00013 0.00016 0.00001 0.00008 0.00011 -0.00005 -0.00002 -0.00024 -0.00096 0.00033 -0.00010 -0.00082 0.00047 0.00011 0.00017 -0.00046 -0.00040 -0.00015 -0.00020 0.00042 0.00037 0.00051 0.00031 0.00080 -0.00009 -0.00029 0.00020 -0.00009 -0.00015 0.00005 -0.00001 0.00004 0.00009 0.00002 0.00007 -0.00038 -0.00060 0.00138 0.00115 -0.00282 -0.00079 -0.00093 0.00026 -0.00066 -0.00556 -0.00040 0.00022 -0.00189 -0.00186 -0.00203 -0.00032 -0.00080 -0.00083 -0.00098 -0.00043 0.00141 -0.00171 0.00114 0.00058 -0.00013 -0.00048 0.00061 -0.00082 0.00079 0.00003 -0.00046 -0.00020 0.00066 -0.00113 -0.00025 0.00138 0.00066 0.00098 -0.00079 0.00049 -0.00037 -0.00079 -0.00070 0.00073 0.00046 -0.00041 -0.00032 0.00018 0.00002 -0.00010 0.00015 0.00003 0.00004 0.00007 -0.00008 -0.00005 -0.00028 -0.00025 -0.00040 -0.00015 -0.00012 -0.00027 0.00019 0.00026 -0.00038 -0.00031 -0.00022 -0.00029 0.00035 0.00029 0.00053 0.00004 0.00109 -0.00007 -0.00055 0.00049 -0.00012 -0.00019 -0.00001 -0.00008 0.00009 0.00016 0.00006 0.00013 2.62404 2.62588 2.63744 2.63585 2.64797 2.67848 2.67885 2.67211 2.67682 2.85427 2.66174 2.66574 2.85355 2.66461 2.65433 2.08991 2.08104 2.08084 2.04025 2.17269 2.07024 2.02179 2.13087 2.13050 2.12663 2.05054 2.10601 2.09023 2.07263 2.12032 2.07614 2.06209 2.14496 2.07874 2.07142 2.13303 1.86163 1.86146 1.98610 1.85717 1.94507 1.94495 1.92862 1.93465 1.93487 1.87723 1.87748 1.90919 3.14025 -0.00091 -0.00150 3.14052 -3.14049 0.00071 0.00126 -3.14073 0.00024 2.10611 -2.10532 -3.14152 -1.03565 1.03611 -3.13885 0.00348 0.00950 -3.13135 3.13867 -0.00366 -0.00968 3.13117 1.56903 -2.63469 -0.51087 -1.56538 0.51408 2.63790 -0.00013 3.14074 3.14105 -0.00127 0.00055 -3.14031 -3.14065 0.00168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001625 0.000314 0.008809 0.001590 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.171157e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 7 8 8 8 9 9 9 10 11 15 15 15 10 11 12 13 14 14 14 10 11 14 12 13 15 12 13 16 17 18 1.3888 1.3899 1.3949 1.3942 1.4027 1.4178 1.4181 1.4139 1.4169 1.5134 1.4087 1.4105 1.511 1.411 1.4057 1.1061 1.1017 1.1016 -DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0014|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0016|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003 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 10 10 11 12 12 13 1 1 8 2 2 8 3 3 9 4 4 9 5 5 5 6 6 7 9 9 9 16 16 17 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 14 14 13 15 15 8 12 12 8 13 13 9 10 10 9 11 11 6 7 8 7 8 8 16 17 18 17 18 18 116.9538 124.5105 118.5357 115.9381 122.0247 122.0358 121.8545 117.5146 120.6309 119.8085 118.7078 121.4837 118.9806 118.1604 122.8591 119.1677 118.698 122.1343 106.6254 106.5976 113.8407 106.3802 111.4656 111.4825 110.5415 110.8056 110.8332 107.5805 107.59 109.3785 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 11 11 14 14 10 10 14 14 10 10 10 11 11 11 13 13 15 15 12 12 15 15 12 12 12 13 13 13 1 1 8 8 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 12 12 12 12 13 13 13 1 12 1 12 2 13 2 13 5 6 7 5 6 7 3 10 3 10 4 11 4 11 16 17 18 16 17 18 3 9 3 9 4 9 4 179.922 -0.0463 -0.0947 179.937 -179.9392 0.0362 0.0764 -179.9481 0.0297 120.6856 -120.6026 -179.9873 -59.3313 59.3805 -179.8539 0.1843 0.5661 -179.3958 179.845 -0.1935 -0.575 179.3865 89.8686 -150.9593 -29.3332 -89.6859 29.4862 151.1123 -0.0001 179.962 179.9696 -0.0683 0.0263 -179.9353 -179.9494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.0744223999999 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0.38586 0.16640 -0.63138 -0.13969 -0.29994 0.20929 -0.17266 -0.29147 -0.63569 1.11594 -0.36798 1.94599 -0.12812 0.07673 0.05634 0.23572 0.37206 -0.37261 -0.07170 -0.89023 -0.13618 -0.02936 0.08417 0.02860 -0.01367 0.03825 0.04343 -0.11874 -0.05746 -0.01868 0.01065 0.02363 -0.08842 0.01081 -0.12645 0.01321 -0.00136 0.01281 0.00114 -0.00469 0.00141 0.00150 0.00997 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13096 0.86129 1.02953 0.90899 1.36261 1.17959 1.39306 0.43011 0.33848 0.48369 1.13095 0.86130 1.02914 0.90800 1.35680 1.18224 1.39588 0.43501 0.34201 0.48217 1.13094 0.86132 1.02753 0.90796 1.35324 1.18720 1.39754 0.43724 0.34378 0.48703 1.13094 0.86132 1.02754 0.90790 1.35314 1.18720 1.39769 0.43713 0.34351 0.48710 1.13099 0.86123 1.03133 0.90071 1.36074 1.16232 1.40943 0.45082 0.32752 0.49585 1.13099 0.86125 1.03005 0.90458 1.36006 1.34918 1.22214 0.45406 0.45199 0.37090 1.13099 0.86125 1.03000 0.90442 1.36614 1.34727 1.21848 0.45690 0.45129 0.36833 1.17409 0.81407 0.74370 0.40773 0.88417 0.92231 0.89275 -0.01541 -0.05528 0.28236 1.17428 0.81400 0.75355 0.37878 0.93354 0.90635 0.79194 -0.06791 -0.13045 0.24512 1.17430 0.81390 0.77274 0.28106 0.90504 0.78200 0.87535 0.06712 0.05954 0.18416 1.17430 0.81389 0.77444 0.25660 0.90399 0.77968 0.87876 0.03691 0.01177 0.17785 1.17427 0.81394 0.76922 0.27313 0.89383 0.78553 0.89389 0.08728 0.02572 0.18899 1.17427 0.81394 0.76939 0.27232 0.89332 0.78579 0.89384 0.07491 0.04353 0.18888 1.17467 0.81382 0.81778 0.25116 0.91458 0.72178 0.72575 0.11510 0.09194 0.06958 1.17411 0.81434 0.72275 0.72899 0.85113 0.96702 0.94661 0.11741 0.22223 0.22882 0.50739 0.23319 0.50856 0.23672 0.50854 0.23663 -4.2766 0.0720 -0.0248 4.2773 -81.0628 -91.5100 -80.1885 0.2472 0.0649 -0.0049 3.1909 -7.2562 4.0653 0.2472 0.0649 -0.0049 -30.1010 -1.2937 -0.9505 11.4094 0.4239 -0.1202 1.3195 1.5182 0.7575 -0.0114 -1987.3073 -1073.3087 -144.0472 0.8389 -0.6976 -2.2895 0.0343 3.8650 0.0015 -543.8842 -366.4833 -185.8137 0.0193 -3.2104 3.6602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.0744223999999 AuxInfo=1/0/N:15,9,8,12,13,10,11,14,3,4,1,2,5,6,7/E:(4,5)(6,7)(9,10)(11,12)(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18FFFFFFFC3C3C3C3C3C3CCHHH/rB:;;;;;;;;s1s8;s2s8;s3s9s10;s4s9s11;s5s6s7s8;s9;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.874236 0.000000 2.710952 5.559688 0.000000 5.573664 2.742803 4.832004 0.000000 2.595428 4.228756 5.121722 6.131009 0.000000 4.017714 2.877945 5.887118 5.211724 2.261839 0.000000 4.018155 2.880374 5.886704 5.212671 2.261646 2.270489 0.000000 2.449571 2.428397 3.710482 3.719679 2.444180 2.422973 2.423435 0.000000 3.710500 3.714490 2.415506 2.418754 5.177671 5.079290 5.077992 2.895953 0.000000 1.388786 3.692911 2.407229 4.186435 2.883797 3.562954 3.562855 1.413881 2.476412 0.000000 3.707425 1.389877 4.170105 2.408738 3.740557 2.992285 2.993155 1.416862 2.464719 2.413010 0.000000 2.393814 4.164859 1.394944 3.673577 4.294492 4.723868 4.723329 2.454189 1.408742 1.411036 2.775464 0.000000 4.179456 2.405126 3.673177 1.394224 4.906568 4.315192 4.315398 2.462472 1.410532 2.792540 1.405686 2.390072 0.000000 3.004993 2.833409 4.998334 4.925157 1.402739 1.417809 1.418077 1.513357 4.407737 2.591108 2.519198 3.872833 3.827741 0.000000 4.945376 4.959934 2.886556 2.892282 6.657829 6.549196 6.543152 4.406947 1.511034 3.864848 3.855790 2.554479 2.556165 5.918578 0.000000 5.382911 5.397306 3.285898 3.289231 7.109639 7.165819 6.822734 4.900491 2.163237 4.356232 4.346879 3.081547 3.081812 6.384753 1.106103 0.000000 5.784807 4.988109 3.888386 2.544573 7.268639 6.829292 6.987950 4.911650 2.163203 4.606767 4.100452 3.414222 2.715138 6.386381 1.101664 1.781360 0.000000 4.963580 5.794885 2.537496 3.894760 6.971171 7.030252 7.183313 4.908779 2.163483 4.105721 4.596201 2.713696 3.416643 6.406882 1.101575 1.781397 1.797907 0.000000 0.8190785 0.4797577 0.3220437 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 25077 LenC2= 4174 LenP2D= 14506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.93D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1004.32792774838 -1004.35276073684 -0.024832988461 -1004.49194981824 -0.139189081403 -1004.49736872212 -0.005418903876 -1004.50336296628 -0.005994244169 -1004.50378294167 -0.000419975386 -1004.50380578163 -0.000022839959 -1004.50380775742 -0.000001975793 -1004.50376750882 0.000040248597 -1004.50376771316 -0.000000204333 -1004.50376773823 -0.000000025073 -1004.50376781106 -0.000000072834 -1004.50376781751 -0.000000006445 -1004.50376781767 -0.000000000156 -1004.50376781768 -0.000000000011 -1004.50376781769 -0.000000000010 -1004.50376782 16 1.001421212011e+03 -4.570390929737e+03 1.467139587209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016715. IVT= 93466 IEndB= 93466 NGot= 939524096 MDV= 864442250 LenX= 864442250 LenY= 864417473 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68255071e+00 2.83452563e-02 -9.74511226e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 1 1 1 0.008551780 0.038726763 0.000042628 0.020050964 -0.034393397 0.000108303 -0.021112003 0.035673457 0.000108714 -0.021268061 -0.035769299 0.000127880 0.015006922 0.032217664 -0.000534508 0.009355368 -0.022877234 0.037211049 0.010768633 -0.022668024 -0.038040893 0.011616513 0.003124532 0.001180133 -0.015767020 0.000790360 0.001766414 -0.014090786 -0.018832100 -0.000076654 -0.016095109 0.020148560 -0.000240491 0.019749160 -0.030250533 -0.000204263 0.021631327 0.029389539 -0.000175035 -0.011973229 0.004768769 0.000122105 -0.007991190 0.000011155 0.005509373 -0.005296025 -0.000027297 -0.005455616 -0.001597849 -0.005167016 -0.000710522 -0.001539395 0.005134101 -0.000738619 0.038726763 0.017519646 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1004.52267817742 -1004.52284212837 -0.000163950942 -1004.52283979575 0.000002332617 -1004.52289081373 -0.000051017982 -1004.52291112131 -0.000020307578 -1004.52291021872 0.000000902590 -1004.52291152567 -0.000001306948 -1004.52291151546 0.000000010206 -1004.52291153292 -0.000000017454 -1004.52291153315 -0.000000000238 -1004.52291153317 -0.000000000015 -1004.52291153316 0.000000000012 -1004.52291153 12 1.000240414757e+03 -4.521516175117e+03 1.443529691663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016715. IVT= 93466 IEndB= 93466 NGot= 939524096 MDV= 864442250 LenX= 864442250 LenY= 864417473 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.327341 -24.326469 -24.325555 -24.325126 -24.324619 -24.319246 -24.319189 -10.183788 -10.058612 -10.056497 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13101 0.86126 1.03180 0.91545 1.37283 1.14182 1.39620 0.44767 0.34438 0.49017 1.13101 0.86126 1.03162 0.91538 1.35140 1.16148 1.39776 0.44207 0.35583 0.48934 1.13100 0.86129 1.02951 0.91603 1.34401 1.17035 1.39875 0.44720 0.36149 0.49604 1.13100 0.86129 1.02956 0.91615 1.35147 1.16269 1.39892 0.45011 0.35772 0.49569 1.13104 0.86120 1.03396 0.90843 1.34786 1.15297 1.40755 0.44971 0.34771 0.49614 1.13105 0.86122 1.03257 0.91469 1.37453 1.33050 1.19894 0.46959 0.45368 0.38226 1.13105 0.86122 1.03256 0.91470 1.37619 1.33066 1.19705 0.47060 0.45388 0.38135 1.17417 0.81410 0.74351 0.43722 0.87313 0.90694 0.88181 -0.04474 -0.08840 0.28157 1.17435 0.81401 0.75509 0.40596 0.92769 0.89336 0.78006 -0.06995 -0.13812 0.23815 1.17439 0.81392 0.76880 0.33955 0.89666 0.75377 0.86858 0.08845 0.05078 0.18892 1.17439 0.81391 0.77098 0.31995 0.88963 0.76000 0.87106 0.02819 0.00016 0.18546 1.17438 0.81394 0.76776 0.33992 0.87885 0.76374 0.88484 0.06292 0.01428 0.19919 1.17438 0.81393 0.76752 0.33605 0.88615 0.75851 0.88439 0.05243 0.03370 0.19707 1.17485 0.81379 0.81164 0.32463 0.88535 0.70041 0.70463 0.10869 0.09122 0.06603 1.17416 0.81435 0.72287 0.73603 0.83414 0.96616 0.94317 0.11330 0.22673 0.22413 0.50214 0.23831 0.50504 0.23860 0.50502 0.23836 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F F F F C C C C C C C C H H H -0.132591 -0.137155 -0.155665 -0.154587 -0.136574 -0.149024 -0.149264 0.020700 0.219396 0.056184 0.186267 0.100189 0.095876 0.318754 -0.755036 0.259545 0.256358 0.256627 0.00000 -1.71925868e+00 7.24136972e-02 -2.17828010e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3699 0.1841 -0.0554 4.3741 -80.0780 -93.5506 -80.7853 0.7803 0.2511 0.0025 4.7266 -8.7460 4.0194 0.7803 0.2511 0.0025 -39.8945 -2.7399 -1.5124 11.3560 0.3904 -0.9417 0.3655 1.4108 0.5093 -0.0137 -2044.6305 -1121.7792 -150.9829 14.4689 5.5364 10.1681 0.0954 6.6698 0.0859 -567.2691 -383.0770 -194.1998 0.1636 -2.3598 7.7074 0 -1004.5229115 5.439E-9 4.925E-4 3.5141362,-6.5024394,2.9883033,0.5801224,0.1866737,0.0018421 C01 [X(C8H3F7)] -1.7192587 0.0724137 -0.0217828 @ -0.000157680 -0.000400214 -0.000003908 -0.000175660 0.000538958 -0.000001142 -0.000214929 0.000330446 -0.000002964 -0.000206424 -0.000225223 -0.000000958 -0.000801546 -0.001146316 0.000029667 -0.000279242 0.000260143 -0.000320647 -0.000353926 0.000259878 0.000378535 0.001756176 -0.000579626 -0.000049390 -0.000924084 0.000188569 -0.000119556 -0.000617969 0.000404742 0.000016548 -0.000663162 -0.000408210 0.000007733 0.001050003 -0.000527607 0.000013800 0.001247347 0.000510404 0.000007441 -0.000181883 0.000841963 -0.000035710 0.000423994 -0.000045717 0.000231372 0.000058047 -0.000004583 0.000099714 0.000005499 0.000226064 -0.000125532 0.000035437 -0.000223669 -0.000125002 229.0744223999999 AuxInfo=1/0/N:15,9,8,12,13,10,11,14,3,4,1,2,5,6,7/E:(4,5)(6,7)(9,10)(11,12)(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18FFFFFFFC3C3C3C3C3C3CCHHH/rB:;;;;;;;;s1s8;s2s8;s3s9s10;s4s9s11;s5s6s7s8;s9;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000136619 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H3F7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.0744223999999 0 1 AuxInfo=1/0/N:15,9,8,12,13,10,11,14,3,4,1,2,5,6,7/E:(4,5)(6,7)(9,10)(11,12)(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18FFFFFFFC3C3C3C3C3C3CCHHH/rB:;;;;;;;;s1s8;s2s8;s3s9s10;s4s9s11;s5s6s7s8;s9;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10535.inp" -scrdir="/scratch/" chk=000136619-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000136619 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001747 0.000491 0.170841 0.040093 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.635058e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1073.2231585682 156 372 156 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.0744223999999 AuxInfo=1/0/N:15,9,8,12,13,10,11,14,3,4,1,2,5,6,7/E:(4,5)(6,7)(9,10)(11,12)(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18FFFFFFFC3C3C3C3C3C3CCHHH/rB:;;;;;;;;s1s8;s2s8;s3s9s10;s4s9s11;s5s6s7s8;s9;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.874236 0.000000 2.710952 5.559689 0.000000 5.573663 2.742803 4.832004 0.000000 2.595428 4.228756 5.121722 6.131009 0.000000 4.017714 2.877946 5.887119 5.211724 2.261839 0.000000 4.018154 2.880374 5.886704 5.212671 2.261645 2.270489 0.000000 2.449571 2.428396 3.710483 3.719678 2.444180 2.422974 2.423435 0.000000 3.710499 3.714490 2.415506 2.418755 5.177671 5.079290 5.077991 2.895953 0.000000 1.388785 3.692911 2.407229 4.186436 2.883798 3.562954 3.562855 1.413882 2.476412 0.000000 3.707424 1.389877 4.170105 2.408738 3.740556 2.992285 2.993154 1.416861 2.464719 2.413010 0.000000 2.393813 4.164859 1.394944 3.673577 4.294493 4.723868 4.723329 2.454189 1.408741 1.411036 2.775464 0.000000 4.179456 2.405126 3.673177 1.394224 4.906568 4.315192 4.315397 2.462471 1.410532 2.792541 1.405686 2.390072 0.000000 3.004994 2.833409 4.998335 4.925157 1.402739 1.417809 1.418077 1.513357 4.407738 2.591109 2.519198 3.872834 3.827742 0.000000 4.945376 4.959933 2.886556 2.892282 6.657830 6.549197 6.543152 4.406947 1.511034 3.864849 3.855790 2.554480 2.556165 5.918579 0.000000 5.382910 5.397306 3.285898 3.289231 7.109639 7.165819 6.822733 4.900491 2.163237 4.356232 4.346879 3.081547 3.081812 6.384753 1.106102 0.000000 5.784806 4.988108 3.888386 2.544573 7.268639 6.829292 6.987950 4.911650 2.163203 4.606766 4.100451 3.414222 2.715138 6.386380 1.101663 1.781360 0.000000 4.963579 5.794884 2.537497 3.894760 6.971171 7.030252 7.183313 4.908779 2.163483 4.105721 4.596201 2.713695 3.416643 6.406883 1.101575 1.781396 1.797907 0.000000 C8H3F7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.0744223999999 AuxInfo=1/0/N:15,9,8,12,13,10,11,14,3,4,1,2,5,6,7/E:(4,5)(6,7)(9,10)(11,12)(13,14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18FFFFFFFC3C3C3C3C3C3CCHHH/rB:;;;;;;;;s1s8;s2s8;s3s9s10;s4s9s11;s5s6s7s8;s9;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; 0.8190785 0.4797576 0.3220437 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 25077 LenC2= 4174 LenP2D= 14506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.93D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1004.33848808754 -1004.33503841668 0.003449670864 -1004.50801893322 -0.172980516540 -1004.51638904329 -0.008370110069 -1004.52226161228 -0.005872568986 -1004.52284613110 -0.000584518826 -1004.52288248922 -0.000036358115 -1004.52288509663 -0.000002607415 -1004.52291075030 -0.000025653665 -1004.52291082193 -0.000000071635 -1004.52291094259 -0.000000120664 -1004.52291097637 -0.000000033775 -1004.52291098117 -0.000000004800 -1004.52291098155 -0.000000000377 -1004.52291098156 -0.000000000009 -1004.52291098156 -0.000000000005 -1004.52291098 16 1.000240323903e+03 -4.521515960914e+03 1.443529567461e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016967. IVT= 93718 IEndB= 93718 NGot= 402653184 MDV= 327571086 LenX= 327571086 LenY= 327546309 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76928927. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.90D-15 1.75D-09 XBig12= 2.27D+02 1.02D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.90D-15 1.75D-09 XBig12= 6.55D+01 2.39D+00. 54 vectors produced by pass 2 Test12= 9.90D-15 1.75D-09 XBig12= 3.64D-01 9.45D-02. 54 vectors produced by pass 3 Test12= 9.90D-15 1.75D-09 XBig12= 5.80D-04 7.01D-03. 50 vectors produced by pass 4 Test12= 9.90D-15 1.75D-09 XBig12= 3.50D-07 6.57D-05. 15 vectors produced by pass 5 Test12= 9.90D-15 1.75D-09 XBig12= 5.05D-11 7.54D-07. 3 vectors produced by pass 6 Test12= 9.90D-15 1.75D-09 XBig12= 1.74D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 284 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.381 0.124 100.114 0.770 -0.026 47.617 209.847 1.866 226.574 1.635 -0.064 75.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT631.100S 2017-07-10T17:22:44.000+02:00 -24.32735 -24.32647 -24.32556 -24.32513 -24.32462 -24.31925 -24.31919 -10.18379 -10.05861 -10.05650 -10.04734 -10.04692 -10.00213 -9.99332 -9.93778 -1.20978 -1.16633 -1.16595 -1.15289 -1.15207 -1.13313 -1.12728 -0.86750 -0.79062 -0.74212 -0.71676 -0.65307 -0.62204 -0.61033 -0.56048 -0.55821 -0.53574 -0.52680 -0.52448 -0.50767 -0.50420 -0.47588 -0.47327 -0.44668 -0.42897 -0.42482 -0.41492 -0.40712 -0.40477 -0.40050 -0.38856 -0.38478 -0.38371 -0.37959 -0.37685 -0.36765 -0.35980 -0.35961 -0.35312 -0.33940 -0.28154 -0.26226 -0.11377 -0.08794 -0.05670 -0.02037 0.01311 0.02026 0.02883 0.03288 0.08457 0.08840 0.10053 0.11333 0.13178 0.14943 0.15823 0.19876 0.20361 0.20831 0.21859 0.22384 0.22636 0.23585 0.24526 0.28068 0.29103 0.29506 0.30399 0.31559 0.33790 0.34361 0.34713 0.35700 0.36055 0.37543 0.39100 0.40723 0.40924 0.44856 0.48831 0.50793 0.51081 0.52050 0.52676 0.61479 0.65211 0.72817 0.73392 0.74057 0.76170 0.79109 0.83004 0.83135 0.84400 0.85713 0.89150 0.90012 0.90722 0.91196 0.93416 0.95037 0.96225 0.97944 1.00269 1.01949 1.02243 1.02914 1.03450 1.06322 1.07545 1.09713 1.10299 1.12732 1.14554 1.17950 1.20428 1.22651 1.30183 1.75875 1.81062 1.83944 1.89366 1.91415 1.98082 2.18813 22.14128 22.35854 22.44644 22.48256 22.56202 22.57802 22.60055 22.70660 52.88253 52.90807 52.91873 52.93906 52.95208 52.98020 53.05006 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F F F F C C C C C C C C H H H -0.132590 -0.137136 -0.155658 -0.154593 -0.136567 -0.149011 -0.149250 0.020727 0.219433 0.056210 0.186230 0.100164 0.095877 0.318680 -0.755044 0.259544 0.256357 0.256624 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F F F F F C C C C C C C C -0.132590 -0.137136 -0.155658 -0.154593 -0.136567 -0.149011 -0.149250 0.020727 0.219433 0.056210 0.186230 0.100164 0.095877 0.318680 0.017482 0.00000 1.72044920e+00 2.78043581e-02 2.64975772e-02 1.18380802e+02 1.23576014e-01 1.00114192e+02 7.69900156e-01 -2.64638226e-02 4.76170794e+01 -21.9189 -0.0008 -0.0005 -0.0003 7.0181 7.5239 14.4927 33.5692 70.4843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.2118 33.3798 70.4809 117.7420 146.8583 154.8363 182.1191 254.2653 254.7560 263.0480 279.6386 280.6318 308.5166 341.7296 382.1986 394.0620 427.1959 471.5454 473.3167 489.4676 553.8961 626.1145 635.5738 649.1794 702.8078 756.0558 804.5238 877.7865 989.6935 998.2829 1032.7098 1043.6920 1051.3351 1085.8243 1154.4898 1262.4838 1357.7815 1377.3623 1406.6901 1431.0880 1457.5211 1464.4094 1474.0648 1589.7739 1632.8914 2998.8020 3085.9635 3122.1004 1.0311 16.4266 7.9818 18.2183 5.8593 15.0109 10.4617 13.4772 10.7832 3.5390 16.0901 11.7423 15.9830 10.7411 11.2921 11.3800 14.2980 15.6252 17.3548 11.0014 7.5506 17.0073 7.3317 11.2997 6.1681 9.2695 12.7142 5.1776 9.1553 12.8713 6.3346 1.5179 3.2188 3.7987 9.9708 11.0011 10.3115 8.0788 1.3336 3.5879 1.7326 1.7165 1.5379 7.9905 11.4405 1.0395 1.0939 1.1013 0.0002 0.0108 0.0234 0.1488 0.0745 0.2120 0.2044 0.5134 0.4123 0.1443 0.7413 0.5448 0.8963 0.7390 0.9719 1.0412 1.5374 2.0470 2.2907 1.5529 1.3649 3.9282 1.7450 2.8057 1.7950 3.1218 4.8486 2.3505 5.2835 7.5575 3.9804 0.9742 2.0962 2.6388 7.8299 10.3309 11.2004 9.0301 1.5548 4.3294 2.1686 2.1688 1.9688 11.8986 17.9725 5.5079 6.1378 6.3249 0.3693 0.1118 0.0696 0.0080 3.9932 0.2884 0.7168 0.2934 0.0511 1.3333 0.5014 1.2060 0.1867 7.5988 1.0215 0.7846 0.5064 1.6596 1.5940 0.0055 1.6702 31.7412 1.1450 0.2113 1.3256 0.4880 71.6302 125.2833 23.2833 262.1348 3.0150 10.1903 136.7613 11.5796 95.7715 303.3080 25.6590 29.0380 3.3353 213.6145 10.8007 20.1622 142.4131 0.2715 45.9569 3.1407 6.6548 2.0473 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.62 0.00 0.00 0.25 -0.50 0.02 0.24 0.49 0.00 0.00 -0.20 0.00 0.00 0.11 0.00 0.00 -0.18 0.00 0.00 0.17 0.00 0.00 0.49 0.02 0.42 -0.25 -0.02 -0.42 -0.25 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 -0.07 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