Gaussian 09 GINC-KIMIK2098 CBGUSER 000121737 EM64L-G09RevD.01 27-Aug-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 254.64320319999996 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,1,4,5,6,7,8,2,3/E:(1,2)(3,4)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:18ClSSFO1O1O1O1C3C3C3C3C3C3HHHH/rB:s1;;s3;s2;s2;s3;s3;s2;s3;s9;s9;s10s11;s10s12;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1563.inp" -scrdir="/scratch/" chk=000121737.chk nprocshared=8 mem=21GB #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 000121737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 32 32 19 16 16 16 16 12 12 12 12 12 12 1 1 1 1 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 0 0 0 0 0 0 0 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 /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 2 2 3 3 3 3 9 9 10 10 11 11 12 12 13 14 2 5 6 9 4 7 8 10 11 12 13 14 13 15 14 16 17 18 2.047 1.4509 1.4512 1.7462 1.5885 1.45 1.45 1.7459 1.3949 1.3948 1.395 1.3949 1.3949 1.0864 1.3948 1.0863 1.0863 1.0863 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 1 1 1 5 5 6 4 4 4 7 7 8 2 2 11 3 3 13 9 9 13 9 9 14 10 10 11 10 10 12 2 2 2 2 2 2 3 3 3 3 3 3 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 9 6 9 9 7 8 10 8 10 10 11 12 12 13 14 14 13 15 15 14 16 16 11 17 17 12 18 18 106.1338 105.0393 102.4006 122.0692 109.1172 110.1286 105.2143 105.2176 107.4575 122.4635 107.8173 107.8298 120.0259 119.9749 119.9992 120.0023 120.0073 119.9905 119.9966 121.1879 118.8143 120.0083 121.2368 118.7533 120.0058 121.3016 118.6907 119.9996 121.3053 118.6932 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 1 1 5 5 6 6 4 4 7 7 8 8 2 2 12 12 2 2 11 11 3 3 14 14 3 3 13 13 9 9 15 15 9 9 16 16 2 2 2 2 2 2 3 3 3 3 3 3 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 11 12 11 12 11 12 13 14 13 14 13 14 13 15 13 15 14 16 14 16 11 17 11 17 12 18 12 18 10 17 10 17 10 18 10 18 -89.994 90.0554 157.8371 -22.1135 21.3244 -158.6262 90.004 -90.0741 -157.0393 22.8825 -22.9624 156.9594 -179.9411 0.4612 0.0095 -179.5883 179.9554 -0.5104 0.0048 179.539 179.9453 -0.5697 0.0234 179.5085 -179.931 0.5801 -0.0091 -179.498 -0.0236 -179.522 179.5837 0.0853 -0.005 179.4972 -179.5507 -0.0485 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= 5460 NPrTT= 26868 LenC2= 4656 LenP2D= 14945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.46D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01083 0.01086 0.01737 0.01795 0.02155 0.02156 0.02157 0.02157 0.02157 0.02160 0.02205 0.08831 0.10465 0.11624 0.13920 0.14062 0.15833 0.15999 0.15999 0.16000 0.20959 0.22000 0.23047 0.24890 0.24994 0.24997 0.25000 0.25000 0.25040 0.25146 0.25388 0.29665 0.30878 0.35239 0.35241 0.35244 0.35345 0.42204 0.42540 0.42571 0.46469 0.46487 0.46979 0.48750 0.49329 0.95472 0.95694 0.95943 RFO step: Lambda=-6.83607707D-06. 1 2 3 0.00150193 0.00000202 0.00000000 0.00000177 0.00000095 0.00000095 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 4.55252 3.05529 3.05532 3.57624 3.49735 3.03263 3.03260 3.55756 2.65221 2.65221 2.65292 2.65293 2.67130 2.06716 2.67127 2.06716 2.06752 2.06752 1.88401 1.88499 1.71788 2.13620 1.89725 1.89744 1.85850 1.85838 1.67878 2.15210 1.92617 1.92617 2.04730 2.04712 2.18850 2.04871 2.04872 2.18564 2.04690 2.11684 2.11938 2.04695 2.11683 2.11934 2.04919 2.11664 2.11733 2.04916 2.11663 2.11737 -1.58509 1.57959 2.73858 -0.37992 0.37557 -2.74294 1.57637 -1.58093 -2.78413 0.34176 -0.34618 2.77971 -3.11903 0.01038 -0.00261 3.12681 3.11915 -0.01029 0.00273 -3.12671 3.13294 -0.00165 0.00842 -3.12617 -3.13282 0.00176 -0.00831 3.12628 -0.00273 3.13185 -3.13213 0.00245 0.00251 -3.13207 3.13193 -0.00265 -0.00009 -0.00063 -0.00065 -0.00022 0.00002 -0.00037 -0.00037 -0.00015 0.00034 0.00035 0.00037 0.00036 -0.00025 0.00012 -0.00025 0.00011 0.00011 0.00012 0.00012 0.00009 -0.00027 0.00005 -0.00001 -0.00005 -0.00003 -0.00004 0.00023 0.00002 -0.00006 -0.00006 0.00026 0.00028 -0.00054 0.00026 0.00027 -0.00053 0.00028 -0.00004 -0.00023 0.00027 -0.00004 -0.00023 0.00026 -0.00005 -0.00021 0.00026 -0.00005 -0.00021 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00005 0.00004 -0.00004 -0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00347 -0.00155 -0.00155 0.00006 0.00143 -0.00173 -0.00173 -0.00005 0.00028 0.00028 0.00032 0.00032 0.00006 0.00011 0.00007 0.00010 0.00011 0.00011 0.00006 -0.00004 -0.00131 0.00007 0.00043 0.00046 0.00009 0.00006 -0.00028 -0.00046 0.00030 0.00030 0.00036 0.00034 -0.00066 0.00039 0.00039 -0.00077 0.00033 0.00007 -0.00040 0.00031 0.00007 -0.00038 0.00039 0.00001 -0.00040 0.00040 0.00000 -0.00040 0.00074 -0.00056 0.00110 -0.00020 0.00027 -0.00103 -0.00055 0.00032 -0.00051 0.00036 -0.00058 0.00029 -0.00106 -0.00073 0.00037 0.00071 0.00107 0.00071 -0.00036 -0.00072 0.00047 0.00028 -0.00048 -0.00067 -0.00047 -0.00028 0.00049 0.00068 0.00005 0.00024 -0.00029 -0.00010 -0.00006 -0.00025 0.00030 0.00011 -0.00452 -0.00039 -0.00041 -0.00153 -0.00223 0.00011 0.00011 -0.00116 0.00055 0.00056 0.00058 0.00056 -0.00072 0.00024 -0.00072 0.00024 0.00023 0.00024 0.00044 0.00020 -0.00012 0.00018 -0.00028 -0.00047 -0.00005 -0.00011 0.00186 0.00019 -0.00068 -0.00068 0.00103 0.00111 -0.00215 0.00100 0.00102 -0.00204 0.00111 -0.00004 -0.00107 0.00110 -0.00002 -0.00108 0.00098 -0.00004 -0.00094 0.00099 -0.00005 -0.00094 0.00002 0.00012 -0.00033 -0.00023 0.00005 0.00015 0.00026 -0.00056 0.00084 0.00003 -0.00027 -0.00108 0.00029 0.00007 0.00024 0.00001 -0.00031 -0.00006 -0.00025 -0.00001 -0.00127 -0.00104 -0.00042 -0.00019 0.00125 0.00106 0.00040 0.00021 0.00009 -0.00014 0.00030 0.00008 -0.00005 0.00013 -0.00029 -0.00011 -0.00105 -0.00194 -0.00195 -0.00146 -0.00081 -0.00162 -0.00162 -0.00121 0.00082 0.00084 0.00089 0.00089 -0.00066 0.00035 -0.00065 0.00034 0.00034 0.00035 0.00051 0.00016 -0.00143 0.00025 0.00015 -0.00001 0.00004 -0.00004 0.00158 -0.00028 -0.00038 -0.00038 0.00139 0.00145 -0.00281 0.00139 0.00141 -0.00280 0.00144 0.00003 -0.00146 0.00141 0.00005 -0.00146 0.00138 -0.00003 -0.00134 0.00140 -0.00005 -0.00134 0.00076 -0.00044 0.00077 -0.00043 0.00032 -0.00088 -0.00030 -0.00024 0.00033 0.00039 -0.00084 -0.00079 -0.00076 -0.00066 0.00061 0.00072 0.00076 0.00065 -0.00062 -0.00072 -0.00079 -0.00075 -0.00090 -0.00086 0.00078 0.00078 0.00089 0.00089 0.00013 0.00010 0.00001 -0.00002 -0.00012 -0.00012 0.00000 0.00000 4.55147 3.05335 3.05337 3.57478 3.49655 3.03101 3.03098 3.55635 2.65304 2.65305 2.65381 2.65382 2.67064 2.06751 2.67062 2.06750 2.06786 2.06787 1.88451 1.88515 1.71644 2.13646 1.89740 1.89743 1.85854 1.85834 1.68036 2.15183 1.92579 1.92579 2.04869 2.04857 2.18569 2.05010 2.05013 2.18284 2.04834 2.11687 2.11792 2.04836 2.11688 2.11788 2.05057 2.11661 2.11599 2.05055 2.11658 2.11603 -1.58432 1.57916 2.73936 -0.38035 0.37589 -2.74382 1.57608 -1.58117 -2.78379 0.34215 -0.34702 2.77892 -3.11980 0.00973 -0.00200 3.12752 3.11991 -0.00964 0.00211 -3.12744 3.13215 -0.00240 0.00752 -3.12703 -3.13204 0.00254 -0.00741 3.12717 -0.00260 3.13195 -3.13212 0.00243 0.00239 -3.13219 3.13193 -0.00265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000648 0.000201 0.007128 0.001502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.227685e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 3 3 3 3 9 9 10 10 11 11 12 12 13 14 2 5 6 9 4 7 8 10 11 12 13 14 13 15 14 16 17 18 2.4091 1.6168 1.6168 1.8925 1.8507 1.6048 1.6048 1.8826 1.4035 1.4035 1.4039 1.4039 1.4136 1.0939 1.4136 1.0939 1.0941 1.0941 -DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 5 5 6 4 4 4 7 7 8 2 2 11 3 3 13 9 9 13 9 9 14 10 10 11 10 10 12 2 2 2 2 2 2 3 3 3 3 3 3 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 9 6 9 9 7 8 10 8 10 10 11 12 12 13 14 14 13 15 15 14 16 16 11 17 17 12 18 18 107.9457 108.002 98.4271 122.3955 108.7045 108.7154 106.4843 106.4774 96.1871 123.3064 110.3616 110.3614 117.3018 117.2915 125.392 117.3823 117.383 125.2279 117.2788 121.2858 121.4317 117.2814 121.2856 121.4293 117.4102 121.2746 121.314 117.408 121.2742 121.3165 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 1 1 5 5 6 6 4 4 7 7 8 8 2 2 12 12 2 2 11 11 3 3 14 14 3 3 13 13 9 9 15 15 9 9 16 2 2 2 2 2 2 3 3 3 3 3 3 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 11 12 11 12 11 12 13 14 13 14 13 14 13 15 13 15 14 16 14 16 11 17 11 17 12 18 12 18 10 17 10 17 10 18 10 -90.8188 90.5041 156.9092 -21.768 21.5184 -157.1588 90.3196 -90.5805 -159.5186 19.5813 -19.8345 159.2654 -178.7075 0.5949 -0.1496 179.1529 178.7143 -0.5894 0.1562 -179.1474 179.5041 -0.0945 0.4825 -179.1161 -179.4975 0.1009 -0.4759 179.1225 -0.1567 179.4418 -179.4581 0.1404 0.1439 -179.4543 179.4465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.64320319999996 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74389 1.22394 0.97464 1.01207 1.09511 0.91165 1.80072 1.80236 1.78496 0.22766 0.22711 0.22839 0.89548 0.92121 0.69614 0.95334 0.96070 0.58070 0.74095 1.22750 0.97549 1.00618 1.14193 0.54401 1.80048 1.80084 1.79844 0.20774 0.20684 0.20853 0.76271 0.76492 0.72307 0.46627 0.23945 0.53498 0.74094 1.22753 0.97493 1.00617 1.18978 0.28619 1.80074 1.80163 1.79656 0.20759 0.20642 0.20806 0.76777 0.77842 0.70997 0.44571 0.20098 0.39122 1.13103 0.86127 1.01970 0.95673 1.36525 1.40531 1.15211 0.50736 0.50411 0.40044 1.13261 0.85896 0.96742 1.01302 1.22555 1.00703 1.15217 0.43382 0.28980 0.38885 1.13261 0.85896 0.96758 1.01261 1.21712 1.00876 1.15824 0.43016 0.29207 0.39081 1.13259 0.85896 0.96723 1.01087 1.22995 1.00344 1.16097 0.44171 0.29430 0.41148 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0 0 0 0 254.64320319999996 AuxInfo=1/0/N:11,12,13,14,9,10,4,5,6,7,8,2,3;1/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3;/rA:18Cl0S3SFO1O1O1O1C3C3C3C3C3C3HHHH/rB:;;s3;s2;s2;s3;s3;s2;s3;s9;s9;s10s11;s10s12;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.409091 0.000000 7.268397 6.477782 0.000000 7.110415 6.946428 1.850718 0.000000 3.289065 1.616790 7.153355 7.737977 0.000000 3.290185 1.616808 7.153892 7.735448 2.833563 0.000000 8.090326 7.189666 1.604799 2.772373 7.539362 8.054037 0.000000 8.094470 7.189635 1.604783 2.772236 8.051780 7.539815 2.824719 0.000000 3.274360 1.892464 4.585656 5.135337 2.856196 2.856403 5.357219 5.357157 0.000000 5.514340 4.595387 1.882580 2.778538 5.332585 5.333051 2.867382 2.867365 2.703120 0.000000 3.958189 2.826260 4.134444 4.707104 4.092122 3.111264 5.251237 4.530935 1.403491 2.407533 0.000000 3.953936 2.826110 4.134427 4.709364 3.111742 4.092991 4.530336 5.250605 1.403490 2.407501 2.494241 0.000000 5.095714 4.141717 2.818866 3.522121 5.228945 4.503531 4.105937 3.133096 2.405535 1.403864 1.413589 2.866423 0.000000 5.092352 4.141624 2.818881 3.525096 4.503655 5.229847 3.132233 4.105221 2.405558 1.403870 2.866472 1.413578 2.493064 0.000000 3.989417 2.936182 5.011239 5.518801 4.407899 2.659501 6.233190 5.150953 2.181959 3.416030 1.093894 3.474884 2.192622 3.959898 0.000000 3.982086 2.935926 5.011214 5.522202 2.660863 4.409049 5.150002 6.232268 2.181955 3.415990 3.474881 1.093893 3.959846 2.192585 4.361329 0.000000 5.874018 5.017436 2.931725 3.583409 6.210677 5.120347 4.416761 2.680755 3.413879 2.182336 2.191543 3.960084 1.094083 3.474401 2.552662 5.053648 0.000000 5.868880 5.017309 2.931741 3.588463 5.120775 6.211845 2.678975 4.415616 3.413912 2.182339 3.960136 2.191560 3.474399 1.094085 5.053703 2.552652 4.361876 0.000000 1.0877943 0.1972489 0.1956481 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= 164 164 164 164 164 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 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= 5460 NPrTT= 26868 LenC2= 4595 LenP2D= 14558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.19D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 163 163 163 163 163 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1885.64454889450 -1885.22426968456 0.420279209945 -1886.24419082646 -1.019921141900 -1886.38137975691 -0.137188930446 -1886.48696150429 -0.105581747384 -1886.51286223258 -0.025900728289 -1886.51568451216 -0.002822279586 -1886.51580523436 -0.000120722199 -1886.51583774666 -0.000032512299 -1886.51584294630 -0.000005199633 -1886.51600073999 -0.000157793691 -1886.51600089942 -0.000000159430 -1886.51600072119 0.000000178222 -1886.51600112884 -0.000000407641 -1886.51600116216 -0.000000033321 -1886.51600116536 -0.000000003207 -1886.51600116551 -0.000000000145 -1886.51600116556 -0.000000000051 -1886.51600116557 -0.000000000014 -1886.51600117 19 1.883622766697e+03 -7.042964413925e+03 1.982288614104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383399. IVT= 109746 IEndB= 109746 NGot= 2818572288 MDV= 2707777662 LenX= 2707777662 LenY= 2707747637 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08306161e-01 3.22339451e-03 -4.86738729e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 16 16 9 8 8 8 8 6 6 6 6 6 6 1 1 1 1 0.020914601 -0.000351095 -0.101649597 -0.071969251 0.000620800 -0.027427315 0.080453301 -0.000191868 0.018276311 -0.027478007 0.000791112 -0.127763011 0.052633500 -0.150952858 0.065136073 0.053753940 0.149641261 0.065668836 -0.053888816 -0.147361277 0.059107975 -0.053856310 0.146703325 0.060908770 -0.051586285 0.000989075 -0.003225972 0.049387300 0.000142545 -0.011113654 0.005438326 0.010286359 0.000515310 0.005444983 -0.010552072 0.000386354 -0.004477877 0.010854937 -0.000945991 -0.004470523 -0.010695025 -0.001087334 0.004821040 0.004109366 0.000883963 0.004893573 -0.004010073 0.000937997 -0.005010424 0.003875873 0.000720877 -0.005003072 -0.003900386 0.000670408 0.150952858 0.054802202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1886.67451250806 -1886.67453502427 -0.000022516207 -1886.67423486103 0.000300163235 -1886.67457522635 -0.000340365322 -1886.67459441799 -0.000019191636 -1886.67458452317 0.000009894823 -1886.67458028732 0.000004235851 -1886.67458493490 -0.000004647583 -1886.67458450768 0.000000427216 -1886.67458492589 -0.000000418201 -1886.67458504515 -0.000000119260 -1886.67458504613 -0.000000000984 -1886.67458504675 -0.000000000617 -1886.67458504675 -0.000000000006 -1886.67458504673 0.000000000019 -1886.67458504675 -0.000000000012 -1886.67458505 16 1.880508103351e+03 -6.881069827130e+03 1.904300115181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383399. IVT= 109746 IEndB= 109746 NGot= 2818572288 MDV= 2707777662 LenX= 2707777662 LenY= 2707747637 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 V V V V V V V V -100.720321 -88.371076 -88.355160 -24.287344 -18.843014 -18.842976 -18.840925 -18.840917 -10.033095 -10.031639 -10.003613 -10.003574 -10.003200 -10.003190 -9.197434 -7.961730 -7.947003 -7.023808 -7.009757 -7.009755 -5.981596 -5.980160 -5.978837 -5.967289 -5.964992 -5.963700 -1.090780 -1.040500 -1.026531 -0.960080 -0.955092 -0.883123 -0.802368 -0.774684 -0.758338 -0.715763 -0.665375 -0.647978 -0.603568 -0.556340 -0.515172 -0.511729 -0.497885 -0.483093 -0.478941 -0.470847 -0.464486 -0.455869 -0.436373 -0.420247 -0.402065 -0.356218 -0.353584 -0.341431 -0.326129 -0.320805 -0.320759 -0.315469 -0.315235 -0.311085 -0.309819 -0.308325 -0.304171 -0.289424 -0.287032 -0.216726 -0.183592 -0.150171 -0.126702 -0.115874 -0.090022 -0.063026 -0.050495 -0.041962 -0.025167 0.016510 0.051066 0.090503 0.090558 0.121798 0.147166 0.153356 0.154978 0.205159 0.236786 0.263001 0.263832 0.264251 0.270862 0.287643 0.313342 0.321220 0.329489 0.334003 0.336584 0.340385 0.354819 0.355528 0.372732 0.396198 0.420483 0.454161 0.456597 0.480118 0.480479 0.531955 0.532762 0.540538 0.565806 0.571810 0.575494 0.585838 0.589507 0.621105 0.642375 0.651386 0.667167 0.678299 0.684768 0.704794 0.723689 0.731457 0.752699 0.755563 0.755952 0.766503 0.769029 0.793120 0.837630 0.875859 0.880502 0.881557 0.927441 0.931834 0.959256 0.973185 0.982996 1.110753 1.157906 1.263898 1.302307 1.320454 1.372964 1.381041 1.407976 1.693712 4.940966 4.981384 4.994920 5.005484 5.017993 5.037009 5.851072 5.854363 5.882105 7.170024 7.276528 8.503411 22.187525 22.434458 22.484281 22.540804 22.619253 22.688108 41.332307 41.356542 41.367219 41.369978 52.822356 191.387889 191.512498 217.354322 137.017398 121.098346 121.098090 37.171730 29.118142 29.118155 29.117656 29.117658 15.953549 15.953206 15.952718 15.956659 15.954050 15.954944 21.400124 18.407640 18.405947 20.480806 20.499393 20.499321 17.469196 17.476704 17.477643 17.467378 17.474108 17.477720 3.339721 2.657747 3.188101 2.883127 2.884244 1.567124 1.956463 1.647759 2.934213 2.685250 3.041689 1.520777 1.928669 1.779982 2.230500 1.519020 2.505804 1.461136 2.021002 1.344585 2.648024 2.471527 1.902519 1.163912 1.394535 2.973885 2.700512 2.517637 1.956670 2.260565 1.707584 2.199812 1.939915 2.288347 2.336993 2.288522 2.520837 2.331396 2.435664 3.084672 3.474788 2.370539 1.446598 3.238656 2.690067 2.894772 2.986400 2.911768 3.080412 1.904735 1.390181 1.392414 1.300381 1.904018 0.889568 1.403363 1.468406 1.325729 1.769115 1.642778 1.628987 1.329779 1.639050 1.745536 1.616502 2.618706 2.665096 1.899570 1.545835 1.852121 1.657116 2.129292 2.399453 2.696072 1.631375 2.615364 2.806339 2.823746 2.881253 2.683408 3.460889 2.544741 2.923631 2.486458 2.332052 2.633610 2.238357 2.694733 2.684581 2.855295 2.591487 3.063169 2.687848 2.710781 2.856107 2.875504 2.700624 2.570346 2.820813 2.502573 3.160020 2.849609 2.930228 3.174451 3.052118 3.488981 3.185226 3.181741 3.074162 3.084417 3.140820 2.682427 2.639434 3.313326 4.293412 5.006310 3.410005 4.796217 4.573820 5.707362 13.793662 13.840365 13.871178 13.837403 13.887583 13.884325 16.513432 16.516855 16.538592 29.666804 29.724523 34.687411 57.406714 57.408103 57.406981 57.397427 57.395409 57.384861 105.858299 105.855442 105.854117 105.854422 135.458441 495.203930 495.338994 561.548665 1.880508103351D+03 PT861.900S 2017-08-27T23:06:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S S F O O O O C C C C C C H H H H -0.040086 0.849652 1.259377 -0.303318 -0.469228 -0.468916 -0.511497 -0.511450 -0.105244 -0.201330 -0.185363 -0.180967 -0.168008 -0.168342 0.300603 0.301098 0.301450 0.301568 0.00000 -18.84298 -18.84092 -18.84092 -10.03310 -10.03164 -10.00361 -10.00357 -10.00320 -10.00319 -9.19743 -7.96173 -7.94700 -7.02381 -7.00976 -7.00975 -5.98160 -5.98016 -5.97884 -5.96729 -5.96499 -5.96370 -1.09078 -1.04050 -1.02653 -0.96008 -0.95509 -0.88312 -0.80237 -0.77468 -0.75834 -0.71576 -0.66538 -0.64798 -0.60357 -0.55634 -0.51517 -0.51173 -0.49788 -0.48309 -0.47894 -0.47085 -0.46449 -0.45587 -0.43637 -0.42025 -0.40206 -0.35622 -0.35358 -0.34143 -0.32613 -0.32081 -0.32076 -0.31547 -0.31523 -0.31108 -0.30982 -0.30832 -0.30417 -0.28942 -0.28703 -0.21673 -0.18359 -0.15017 -0.12670 -0.11587 -0.09002 -0.06303 -0.05049 -0.04196 -0.02517 0.01651 0.05107 0.09050 0.09056 0.12180 0.14717 0.15336 0.15498 0.20516 0.23679 0.26300 0.26383 0.26425 0.27086 0.28764 0.31334 0.32122 0.32949 0.33400 0.33658 0.34039 0.35482 0.35553 0.37273 0.39620 0.42048 0.45416 0.45660 0.48012 0.48048 0.53195 0.53276 0.54054 0.56581 0.57181 0.57549 0.58584 0.58951 0.62111 0.64237 0.65139 0.66717 0.67830 0.68477 0.70479 0.72369 0.73146 0.75270 0.75556 0.75595 0.76650 0.76903 0.79312 0.83763 0.87586 0.88050 0.88156 0.92744 0.93183 0.95926 0.97319 0.98300 1.11075 1.15791 1.26390 1.30231 1.32045 1.37296 1.38104 1.40798 1.69371 4.94097 4.98138 4.99492 5.00548 5.01799 5.03701 5.85107 5.85436 5.88210 7.17002 7.27653 8.50341 22.18752 22.43446 22.48428 22.54080 22.61925 22.68811 41.33231 41.35654 41.36722 41.36998 52.82236 191.38789 191.51250 217.35432 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 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|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|V|V|V|V|V|V|V|V -100.72032 -88.37108 -88.35516 -24.28734 -18.84301 -18.84298 -18.84092 -18.84092 -10.03310 -10.03164 -10.00361 -10.00357 -10.00320 -10.00319 -9.19743 -7.96173 -7.94700 -7.02381 -7.00976 -7.00975 -5.98160 -5.98016 -5.97884 -5.96729 -5.96499 -5.96370 -1.09078 -1.04050 -1.02653 -0.96008 -0.95509 -0.88312 -0.80237 -0.77468 -0.75834 -0.71576 -0.66538 -0.64798 -0.60357 -0.55634 -0.51517 -0.51173 -0.49788 -0.48309 -0.47894 -0.47085 -0.46449 -0.45587 -0.43637 -0.42025 -0.40206 -0.35622 -0.35358 -0.34143 -0.32613 -0.32081 -0.32076 -0.31547 -0.31523 -0.31108 -0.30982 -0.30832 -0.30417 -0.28942 -0.28703 -0.21673 -0.18359 -0.15017 -0.12670 -0.11587 -0.09002 -0.06303 -0.05049 -0.04196 -0.02517 0.01651 0.05107 0.09050 0.09056 0.12180 0.14717 0.15336 0.15498 0.20516 0.23679 0.26300 0.26383 0.26425 0.27086 0.28764 0.31334 0.32122 0.32949 0.33400 0.33658 0.34039 0.35482 0.35553 0.37273 0.39620 0.42048 0.45416 0.45660 0.48012 0.48048 0.53195 0.53276 0.54054 0.56581 0.57181 0.57549 0.58584 0.58951 0.62111 0.64237 0.65139 0.66717 0.67830 0.68477 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74389 1.22395 0.97467 1.01294 1.09192 0.93718 1.80181 1.80218 1.78127 0.22856 0.22836 0.23124 0.89851 0.90515 0.61835 1.01663 1.01793 0.65297 0.74108 1.22730 0.97835 1.00527 1.15391 0.62333 1.79737 1.79576 1.79707 0.20918 0.20780 0.21080 0.70504 0.70060 0.67743 0.46660 0.22037 0.58304 0.74109 1.22730 0.97822 1.00472 1.17799 0.51666 1.79798 1.79664 1.79505 0.20876 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0.50259 0.19240 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S S F O O O O C C C C C C H H H H -0.167513 0.899681 1.104616 -0.330678 -0.441136 -0.441198 -0.460292 -0.460230 -0.085911 -0.088838 -0.186531 -0.186111 -0.188897 -0.189310 0.306220 0.306184 0.304941 0.305001 0.00000 5.97897471e-02 -1.58279157e-03 4.16423133e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1520 -0.0040 1.0584 1.0693 -143.2010 -99.5146 -110.2542 0.0363 -1.2590 0.0537 -25.5443 18.1420 7.4024 0.0363 -1.2590 0.0537 -83.2001 0.0917 49.7500 -28.8553 0.0064 11.7067 -27.8811 -0.1265 6.8107 0.0213 -6012.0887 -577.3770 -634.4469 1.0400 183.1433 0.9178 -0.1189 171.5663 -0.5839 -1129.3067 -1083.8111 -220.5916 -0.4164 61.8894 0.6128 0 -1886.674585 3.539E-9 3.623E-4 -18.9915987,13.4881016,5.5034971,0.0270144,-0.9360518,0.0399583 C01 [X(C6H4Cl1F1O4S2)] 0.0597897 -0.0015828 0.4164231 @ -0.000092833 0.000012486 0.000080733 0.000327139 -0.000020773 0.000397162 -0.000071235 -0.000001248 0.000136132 -0.000076055 0.000006791 -0.000010281 -0.000220434 0.000559002 -0.000201219 -0.000234847 -0.000561556 -0.000226659 0.000148276 0.000323102 -0.000098935 0.000148897 -0.000323958 -0.000107185 0.001288343 0.000010727 0.000019100 -0.001230289 -0.000006271 0.000099760 -0.000767288 -0.000048971 -0.000018992 -0.000766255 0.000041356 -0.000019690 0.000785231 0.000009016 -0.000014098 0.000784976 -0.000000051 -0.000007576 -0.000016938 0.000145599 0.000004123 -0.000020209 -0.000144942 0.000001565 0.000008180 0.000138477 -0.000015314 0.000005343 -0.000138785 -0.000018626 254.64320319999996 AuxInfo=1/0/N:11,12,13,14,9,10,4,5,6,7,8,2,3;1/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3;/rA:18Cl0S3SFO1O1O1O1C3C3C3C3C3C3HHHH/rB:;;s3;s2;s2;s3;s3;s2;s3;s9;s9;s10s11;s10s12;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000121737 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H4ClFO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.64320319999996 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,4,5,6,7,8,2,3;1/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3;/rA:18Cl0S3SFO1O1O1O1C3C3C3C3C3C3HHHH/rB:;;s3;s2;s2;s3;s3;s2;s3;s9;s9;s10s11;s10s12;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2375.inp" -scrdir="/scratch/" chk=000121737-Freq.chk nprocshared=8 mem=21GB #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 000121737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 32 32 19 16 16 16 16 12 12 12 12 12 12 1 1 1 1 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 0 0 0 0 0 0 0 0 0 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 /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| 0.001353 0.000356 0.154842 0.040014 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.614356e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1209.5870015641 172 388 172 65 65 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 0 254.64320319999996 AuxInfo=1/0/N:11,12,13,14,9,10,4,5,6,7,8,2,3;1/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3;/rA:18Cl0S3SFO1O1O1O1C3C3C3C3C3C3HHHH/rB:;;s3;s2;s2;s3;s3;s2;s3;s9;s9;s10s11;s10s12;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.409091 0.000000 7.268397 6.477782 0.000000 7.110416 6.946428 1.850719 0.000000 3.289065 1.616791 7.153355 7.737978 0.000000 3.290185 1.616809 7.153892 7.735448 2.833563 0.000000 8.090326 7.189665 1.604799 2.772372 7.539362 8.054037 0.000000 8.094469 7.189634 1.604783 2.772237 8.051780 7.539815 2.824720 0.000000 3.274359 1.892463 4.585656 5.135338 2.856196 2.856403 5.357220 5.357157 0.000000 5.514340 4.595387 1.882580 2.778538 5.332585 5.333051 2.867382 2.867365 2.703120 0.000000 3.958189 2.826260 4.134443 4.707104 4.092123 3.111264 5.251237 4.530935 1.403491 2.407533 0.000000 3.953936 2.826110 4.134426 4.709364 3.111742 4.092991 4.530336 5.250605 1.403490 2.407501 2.494241 0.000000 5.095714 4.141716 2.818867 3.522121 5.228945 4.503530 4.105938 3.133096 2.405535 1.403864 1.413589 2.866422 0.000000 5.092352 4.141623 2.818881 3.525097 4.503654 5.229847 3.132234 4.105221 2.405558 1.403871 2.866472 1.413577 2.493064 0.000000 3.989417 2.936182 5.011239 5.518802 4.407899 2.659501 6.233191 5.150953 2.181959 3.416031 1.093895 3.474884 2.192622 3.959898 0.000000 3.982086 2.935925 5.011214 5.522202 2.660863 4.409049 5.150002 6.232268 2.181956 3.415990 3.474882 1.093894 3.959846 2.192585 4.361330 0.000000 5.874018 5.017435 2.931726 3.583409 6.210677 5.120346 4.416761 2.680755 3.413879 2.182336 2.191542 3.960083 1.094083 3.474401 2.552662 5.053649 0.000000 5.868880 5.017309 2.931741 3.588463 5.120775 6.211845 2.678975 4.415616 3.413912 2.182339 3.960135 2.191560 3.474399 1.094085 5.053704 2.552653 4.361876 0.000000 C6H4ClFO4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.64320319999996 AuxInfo=1/0/N:11,12,13,14,9,10,4,5,6,7,8,2,3;1/E:(1,2)(3,4)(8,9)(10,11);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3;/rA:18Cl0S3SFO1O1O1O1C3C3C3C3C3C3HHHH/rB:;;s3;s2;s2;s3;s3;s2;s3;s9;s9;s10s11;s10s12;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 1.0877942 0.1972490 0.1956481 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= 5460 NPrTT= 26868 LenC2= 4595 LenP2D= 14558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.19D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 163 163 163 163 163 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1885.74245653165 -1885.94867126984 -0.206214738193 -1884.20065356585 1.748017703992 -1885.69478946766 -1.494135901813 -1886.38447271066 -0.689683243003 -1886.38556003396 -0.001087323294 -1886.48113643686 -0.095576402901 -1886.62537293410 -0.144236497244 -1886.65633186861 -0.030958934503 -1886.67295252273 -0.016620654123 -1886.67381587409 -0.000863351362 -1886.67413045944 -0.000314585352 -1886.67447177461 -0.000341315173 -1886.67447792309 -0.000006148478 -1886.67447895548 -0.000001032387 -1886.67457646584 -0.000097510359 -1886.67457641570 0.000000050138 -1886.67457548885 0.000000926847 -1886.67457674881 -0.000001259958 -1886.67457681740 -0.000000068590 -1886.67457682753 -0.000000010130 -1886.67457682824 -0.000000000712 -1886.67457682842 -0.000000000173 -1886.67457682850 -0.000000000080 -1886.67457682852 -0.000000000023 -1886.67457682849 0.000000000030 -1886.67457683 26 1.880508040358e+03 -6.881069498884e+03 1.904299880134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383675. IVT= 110022 IEndB= 110022 NGot= 2818572288 MDV= 2707777386 LenX= 2707777386 LenY= 2707747361 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= 14878 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= 2818571932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113279370. 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= 14878 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= 1.22D-14 1.75D-09 XBig12= 6.98D+02 1.70D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.22D-14 1.75D-09 XBig12= 6.40D+02 5.23D+00. 54 vectors produced by pass 2 Test12= 1.22D-14 1.75D-09 XBig12= 7.25D+00 7.15D-01. 54 vectors produced by pass 3 Test12= 1.22D-14 1.75D-09 XBig12= 2.23D-02 2.89D-02. 54 vectors produced by pass 4 Test12= 1.22D-14 1.75D-09 XBig12= 1.92D-05 7.20D-04. 18 vectors produced by pass 5 Test12= 1.22D-14 1.75D-09 XBig12= 3.71D-09 5.99D-06. 3 vectors produced by pass 6 Test12= 1.22D-14 1.75D-09 XBig12= 8.20D-13 1.02D-07. 1 vectors produced by pass 7 Test12= 1.22D-14 1.75D-09 XBig12= 6.97D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 292 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.448 0.578 129.109 -7.382 1.505 108.346 328.345 1.969 444.788 -25.062 4.693 378.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT574.800S 2017-08-27T23:07:43.000+02:00 -100.72033 -88.37108 -88.35516 -24.28735 -18.84302 -18.84298 -18.84092 -18.84092 -10.03310 -10.03164 -10.00362 -10.00358 -10.00320 -10.00319 -9.19744 -7.96173 -7.94700 -7.02381 -7.00977 -7.00976 -5.98159 -5.98016 -5.97884 -5.96729 -5.96499 -5.96370 -1.09078 -1.04050 -1.02653 -0.96008 -0.95509 -0.88312 -0.80237 -0.77469 -0.75834 -0.71576 -0.66538 -0.64798 -0.60357 -0.55634 -0.51518 -0.51173 -0.49789 -0.48309 -0.47894 -0.47085 -0.46449 -0.45587 -0.43638 -0.42025 -0.40207 -0.35622 -0.35359 -0.34143 -0.32613 -0.32081 -0.32076 -0.31547 -0.31524 -0.31109 -0.30982 -0.30833 -0.30417 -0.28943 -0.28702 -0.21673 -0.18360 -0.15018 -0.12670 -0.11588 -0.09002 -0.06303 -0.05050 -0.04197 -0.02517 0.01651 0.05106 0.09050 0.09056 0.12180 0.14716 0.15335 0.15496 0.20512 0.23678 0.26299 0.26382 0.26423 0.27084 0.28765 0.31334 0.32122 0.32948 0.33400 0.33657 0.34037 0.35480 0.35550 0.37274 0.39619 0.42046 0.45416 0.45658 0.48013 0.48048 0.53196 0.53276 0.54053 0.56579 0.57181 0.57549 0.58582 0.58950 0.62113 0.64236 0.65144 0.66716 0.67823 0.68479 0.70477 0.72369 0.73146 0.75270 0.75555 0.75596 0.76649 0.76902 0.79309 0.83762 0.87585 0.88050 0.88154 0.92746 0.93182 0.95925 0.97325 0.98299 1.11074 1.15788 1.26390 1.30230 1.32045 1.37296 1.38103 1.40797 1.69371 4.94092 4.98135 4.99483 5.00548 5.01803 5.03707 5.85103 5.85440 5.88209 7.17003 7.27653 8.50340 22.18752 22.43445 22.48428 22.54080 22.61925 22.68811 41.33230 41.35654 41.36722 41.36998 52.82235 191.38789 191.51250 217.35431 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S S F O O O O C C C C C C H H H H -0.167528 0.899743 1.104628 -0.330660 -0.441128 -0.441204 -0.460282 -0.460218 -0.086054 -0.088976 -0.186445 -0.186084 -0.188871 -0.189228 0.306202 0.306181 0.304938 0.304985 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 Cl S S F O O O O C C C C C C -0.167528 0.899743 1.104628 -0.330660 -0.441128 -0.441204 -0.460282 -0.460218 -0.086054 -0.088976 0.119757 0.120097 0.116067 0.115757 0.00000 -3.37345559e-02 3.22850061e-02 -4.18191180e-01 1.94448472e+02 5.77871954e-01 1.29109186e+02 -7.38213602e+00 1.50538480e+00 1.08346007e+02 -7.2601 -4.1484 -0.0027 -0.0004 0.0015 9.5708 20.6981 39.4080 42.3157 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 20.6718 39.3438 42.2977 88.5405 96.5941 140.4683 156.8925 178.9637 187.7057 229.8936 233.1053 267.1443 299.6794 314.2255 332.4738 381.4603 398.1924 404.9554 427.8000 463.5548 509.4399 561.8540 600.2242 685.1340 698.2320 824.8898 838.9555 844.5096 855.6030 963.0998 963.5447 971.6803 988.0547 998.9604 1039.5266 1042.4036 1110.7651 1176.8809 1284.2335 1371.7550 1405.8292 1442.0458 1553.8367 1603.7133 3163.9657 3164.5907 3177.7844 3180.3129 18.5735 4.5113 16.4709 15.6909 11.9723 13.5724 10.5277 15.5714 13.8986 12.7764 17.6415 11.5360 10.3963 12.7508 11.3853 6.0512 15.9602 2.8547 15.5676 12.4123 4.1665 14.3455 7.0751 7.6792 4.1961 17.2916 1.2374 1.4264 14.0614 7.8783 18.4312 1.3180 1.4018 15.0663 4.1579 2.2714 1.3421 1.1312 1.2277 3.6587 6.3166 1.9979 5.9154 8.2463 1.0899 1.0891 1.0976 1.0988 0.0047 0.0041 0.0174 0.0725 0.0658 0.1578 0.1527 0.2938 0.2885 0.3978 0.5648 0.4851 0.5501 0.7418 0.7415 0.5188 1.4910 0.2758 1.6786 1.5715 0.6371 2.6682 1.5018 2.1238 1.2053 6.9323 0.5132 0.5994 6.0649 4.3055 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