Gaussian 09 GINC-KIMIK2072 CBGUSER 000198641 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 289.99701599999986 0 1 AuxInfo=1/0/N:17,13,16,14,10,11,12,15,2,1,7,3,4,5,6,8,9/E:(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2/rA:18ClClFFFFFNN2C3C3C3C3C3CC3C3H/rB:;;;;;;;;s8;s9s10;s8s9;s1s10;s3s11;s4s5s6s12;s7s13;s2s14s16;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12847.inp" -scrdir="/scratch/" chk=000198641.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000198641 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 19 19 19 19 19 14 14 12 12 12 12 12 12 12 12 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 1 1 1 1 1 2 2 0 0 0 0 0 0 0 0 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 R19 1 2 3 4 5 6 7 8 8 8 9 9 10 10 11 12 13 14 16 13 17 14 15 15 15 16 10 12 18 11 12 11 13 14 15 16 17 17 1.6963 1.6952 1.3202 1.3336 1.3432 1.3434 1.3235 1.3909 1.424 1.0087 1.3989 1.3443 1.4465 1.4131 1.4171 1.5014 1.3833 1.3857 1.4237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 10 10 12 11 8 8 11 9 9 10 8 8 9 1 1 10 3 3 11 4 4 4 5 5 6 7 7 13 2 2 14 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 12 18 18 12 11 13 13 10 14 14 9 15 15 10 16 16 11 17 17 5 6 12 6 12 12 13 17 17 14 16 16 106.045 126.2611 127.6939 105.7094 106.1461 132.2409 121.613 109.5861 131.7143 118.6996 112.5134 121.8853 125.6013 121.3509 121.7082 116.9409 120.8616 119.286 119.8524 104.9346 104.9138 115.5498 104.1237 113.1079 113.1249 119.0178 117.8595 123.1228 120.9002 119.3285 119.7713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 18 18 10 10 18 18 12 12 11 11 8 8 13 13 8 8 11 11 9 9 10 10 8 8 8 9 9 9 1 1 10 10 3 3 11 11 7 7 13 13 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 10 10 10 10 12 12 12 12 11 11 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 11 13 11 13 9 15 9 15 10 14 8 15 9 14 9 14 1 16 1 16 3 17 3 17 4 5 6 4 5 6 7 17 7 17 2 16 2 16 2 14 2 14 -0.0057 179.993 179.9966 -0.0047 0.0116 179.9746 -179.9907 -0.0277 0.0083 -179.9953 -0.0123 -179.9737 -0.0014 -179.9983 179.9997 0.0028 -0.0013 -179.999 179.9973 -0.0005 -0.0046 -179.9993 179.9916 -0.0031 179.3746 -59.6581 58.4218 -0.6674 120.2999 -121.6202 0.0028 -179.9993 -179.9994 -0.0015 0.0043 -179.9935 179.9991 0.0013 0.0012 179.9991 -179.9967 0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 108 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= 6328 NPrTT= 32743 LenC2= 5298 LenP2D= 17497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.36D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00746 0.01243 0.01571 0.01649 0.01713 0.01783 0.01920 0.01937 0.01982 0.02045 0.02088 0.02120 0.02174 0.10510 0.10972 0.15998 0.20850 0.24553 0.24874 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25214 0.27792 0.32325 0.34843 0.36292 0.37156 0.39890 0.40757 0.41165 0.42735 0.43496 0.46109 0.46226 0.46845 0.47112 0.50587 0.54575 0.56474 0.59329 0.60785 0.61598 RFO step: Lambda=-1.40814722D-05. 1 2 3 0.00174147 0.00000369 0.00000000 0.00000345 0.00000051 0.00000051 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 A31 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 3.39967 3.38657 2.61651 2.62960 2.69023 2.69059 2.62639 2.62916 2.64499 1.92930 2.65469 2.52914 2.71692 2.65677 2.67281 2.82842 2.65171 2.65474 2.69504 1.85993 2.20378 2.21948 1.81771 1.83347 2.30751 2.14221 1.92955 2.28017 2.07346 1.98413 2.10422 2.19484 2.12193 2.12678 2.03448 2.09928 2.09790 2.08600 1.88567 1.88620 1.97262 1.83947 1.93760 1.93640 2.08043 2.06418 2.13857 2.10445 2.08709 2.09165 -0.00035 3.14108 -3.14030 0.00113 0.00061 3.14029 3.14054 -0.00297 0.00033 -3.14118 -0.00058 -3.14014 0.00002 3.14154 -3.14143 0.00009 0.00016 -3.14150 3.14156 -0.00010 -0.00016 3.14150 3.14153 0.00000 3.12807 -1.03309 1.00624 -0.01568 2.10634 -2.13752 0.00003 3.14155 -3.14150 0.00002 -0.00002 3.14159 3.14151 -0.00007 0.00000 3.14158 -3.14152 0.00006 0.00006 -0.00017 -0.00006 -0.00195 0.00064 0.00067 -0.00033 -0.00019 0.00016 -0.00018 0.00013 0.00027 0.00026 -0.00005 -0.00003 -0.00003 -0.00039 -0.00023 -0.00025 0.00044 -0.00024 -0.00020 0.00020 -0.00016 0.00040 -0.00024 -0.00004 0.00031 -0.00027 -0.00044 0.00042 0.00001 -0.00033 -0.00011 0.00045 -0.00013 -0.00009 0.00022 -0.00042 -0.00040 0.00087 -0.00042 0.00016 0.00011 0.00002 0.00025 -0.00027 -0.00014 0.00003 0.00011 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 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 -0.00002 0.00016 -0.00019 -0.00002 0.00017 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00052 0.00044 0.00033 -0.00029 0.00050 0.00051 0.00034 0.00015 0.00000 -0.00016 0.00010 0.00033 0.00051 -0.00016 -0.00005 -0.00150 -0.00046 -0.00049 -0.00064 -0.00030 0.00008 0.00022 -0.00019 0.00020 0.00025 -0.00045 -0.00010 0.00031 -0.00020 0.00039 -0.00017 -0.00022 -0.00025 -0.00023 0.00049 0.00004 -0.00019 0.00015 0.00014 0.00015 0.00016 0.00032 -0.00036 -0.00038 -0.00003 0.00022 -0.00019 -0.00020 -0.00001 0.00021 -0.00004 -0.00004 0.00005 0.00006 0.00007 0.00003 -0.00002 -0.00007 0.00004 0.00004 -0.00007 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00016 -0.00012 -0.00019 -0.00021 -0.00017 -0.00024 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00062 -0.00011 0.00012 -0.00326 0.00163 0.00170 -0.00035 -0.00055 0.00031 -0.00035 0.00036 0.00046 0.00071 -0.00010 -0.00002 -0.00011 -0.00074 -0.00036 -0.00056 0.00198 -0.00109 -0.00088 0.00100 -0.00097 0.00172 -0.00074 -0.00010 0.00112 -0.00102 -0.00190 0.00182 0.00008 -0.00139 -0.00041 0.00180 -0.00064 -0.00033 0.00097 -0.00075 -0.00070 0.00387 -0.00258 -0.00003 -0.00028 0.00020 0.00117 -0.00137 -0.00055 0.00020 0.00036 0.00069 0.00057 0.00041 0.00030 -0.00130 -0.00093 -0.00102 -0.00065 -0.00081 -0.00066 0.00130 0.00090 0.00006 -0.00007 0.00016 0.00003 0.00004 0.00011 -0.00010 -0.00002 -0.00010 -0.00019 0.00006 -0.00003 -0.00255 -0.00080 -0.00419 -0.00213 -0.00038 -0.00377 -0.00004 0.00009 -0.00011 0.00002 -0.00001 -0.00007 0.00008 0.00002 0.00005 0.00011 -0.00008 -0.00002 0.00114 0.00032 0.00045 -0.00355 0.00214 0.00221 -0.00001 -0.00039 0.00031 -0.00051 0.00046 0.00080 0.00122 -0.00026 -0.00007 -0.00161 -0.00121 -0.00085 -0.00121 0.00167 -0.00101 -0.00067 0.00081 -0.00078 0.00197 -0.00119 -0.00021 0.00143 -0.00122 -0.00150 0.00165 -0.00015 -0.00164 -0.00065 0.00229 -0.00059 -0.00052 0.00112 -0.00061 -0.00055 0.00403 -0.00226 -0.00040 -0.00066 0.00017 0.00139 -0.00156 -0.00076 0.00019 0.00057 0.00065 0.00053 0.00047 0.00035 -0.00123 -0.00090 -0.00105 -0.00072 -0.00077 -0.00062 0.00122 0.00087 0.00006 -0.00007 0.00016 0.00003 0.00004 0.00010 -0.00010 -0.00003 -0.00010 -0.00019 0.00005 -0.00003 -0.00271 -0.00092 -0.00438 -0.00235 -0.00055 -0.00401 -0.00003 0.00009 -0.00010 0.00002 -0.00001 -0.00006 0.00008 0.00002 0.00005 0.00010 -0.00007 -0.00001 3.40081 3.38689 2.61695 2.62605 2.69237 2.69280 2.62638 2.62877 2.64529 1.92880 2.65515 2.52994 2.71814 2.65651 2.67274 2.82681 2.65051 2.65389 2.69383 1.86160 2.20277 2.21881 1.81852 1.83269 2.30948 2.14101 1.92934 2.28160 2.07224 1.98262 2.10587 2.19469 2.12029 2.12613 2.03676 2.09868 2.09738 2.08712 1.88506 1.88565 1.97664 1.83722 1.93721 1.93574 2.08060 2.06557 2.13701 2.10369 2.08728 2.09222 0.00029 -3.14157 -3.13984 0.00148 -0.00062 3.13939 3.13949 -0.00368 -0.00044 3.14139 0.00065 -3.13926 0.00008 3.14147 -3.14127 0.00012 0.00019 -3.14140 3.14147 -0.00012 -0.00026 3.14131 3.14158 -0.00003 3.12536 -1.03401 1.00186 -0.01803 2.10579 -2.14153 0.00000 -3.14155 3.14159 0.00004 -0.00003 3.14152 3.14158 -0.00005 0.00005 -3.14150 -3.14159 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001953 0.000303 0.006956 0.001741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.277641e-05 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 2 3 4 5 6 7 8 8 8 9 9 10 10 11 12 13 14 16 13 17 14 15 15 15 16 10 12 18 11 12 11 13 14 15 16 17 17 1.799 1.7921 1.3846 1.3915 1.4236 1.4238 1.3898 1.3913 1.3997 1.0209 1.4048 1.3384 1.4377 1.4059 1.4144 1.4967 1.4032 1.4048 1.4262 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.002|-DE/DX = 0.0006|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 10 10 12 11 8 8 11 9 9 10 8 8 9 1 1 10 3 3 11 4 4 4 5 5 6 7 7 13 2 2 14 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 12 18 18 12 11 13 13 10 14 14 9 15 15 10 16 16 11 17 17 5 6 12 6 12 12 13 17 17 14 16 16 106.566 126.2673 127.1667 104.1471 105.0499 132.2108 122.7394 110.555 130.6444 118.8007 113.682 120.5629 125.755 121.5775 121.8555 116.567 120.2797 120.2011 119.5193 108.0407 108.0713 113.0225 105.3941 111.0164 110.9478 119.2001 118.269 122.5309 120.5758 119.5814 119.8428 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0009|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 D36 D37 D38 D39 D40 D41 12 12 18 18 10 10 18 18 12 12 11 11 8 8 13 13 8 8 11 11 9 9 10 10 8 8 8 9 9 9 1 1 10 10 3 3 11 11 7 7 13 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 10 10 10 10 12 12 12 12 11 11 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 11 13 11 13 9 15 9 15 10 14 8 15 9 14 9 14 1 16 1 16 3 17 3 17 4 5 6 4 5 6 7 17 7 17 2 16 2 16 2 14 2 -0.0202 -180.0294 -179.9261 0.0647 0.0349 179.9253 179.9398 -0.1699 0.0188 180.0238 -0.033 -179.9166 0.0012 179.997 -179.9907 0.0051 0.0089 -179.9949 179.9984 -0.0055 -0.0091 179.9946 179.9962 -0.0001 179.2253 -59.1917 57.6531 -0.8985 120.6845 -122.4707 0.0016 -180.0027 180.0055 0.0012 -0.0012 179.9997 179.9952 -0.004 0.0001 -180.0008 -179.9956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.99701599999986 AuxInfo=1/0/N:17,13,16,14,10,11,12,15,2,1,7,3,4,5,6,8,9/E:(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2/rA:18ClClFFFFFNN2C3C3C3C3C3CC3C3H/rB:;;;;;;;;s8;s9s10;s8s9;s1s10;s3s11;s4s5s6s12;s7s13;s2s14s16;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.373664 0.000000 5.884174 2.917909 0.000000 6.975017 8.106462 5.655824 0.000000 6.021472 8.361229 6.409067 2.122717 0.000000 6.009442 8.365981 6.419493 2.122522 2.118841 0.000000 2.930833 2.889038 4.688754 8.165640 7.775762 7.772122 0.000000 3.257784 5.860180 4.647977 3.717591 3.035065 3.026319 4.879423 0.000000 5.026163 5.251991 3.026519 2.861274 3.462084 3.470099 5.499467 2.302281 0.000000 2.714570 4.496621 3.680833 4.636127 4.259401 4.255636 3.598294 1.390897 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0.00658 0.02361 0.06922 0.01386 0.06503 0.00036 -0.03116 0.00701 -0.01018 0.00511 0.04802 -0.03969 -0.00025 0.00015 -0.00511 0.01867 -0.00524 0.00097 0.00496 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S 0.74382 1.22403 0.97467 1.00926 1.09351 0.91932 1.80374 1.78215 1.80283 0.22651 0.22835 0.22723 0.94438 0.66926 0.92571 0.91217 0.48032 0.94458 0.74383 1.22402 0.97470 1.00935 1.09616 0.91851 1.78668 1.79919 1.80267 0.22795 0.22673 0.22728 0.72734 0.88842 0.92334 0.56535 0.80297 0.94277 1.13093 0.86132 1.02844 0.90527 1.44035 1.11335 1.39022 0.47341 0.29113 0.48038 1.13096 0.86124 1.03265 0.89056 1.33953 1.18811 1.41588 0.43101 0.31877 0.48830 1.13096 0.86127 1.02915 0.89729 1.36343 1.34700 1.23486 0.45223 0.44902 0.35966 1.13096 0.86127 1.02913 0.89719 1.36340 1.34287 1.23906 0.45230 0.44602 0.36285 1.13093 0.86132 1.02809 0.90404 1.18895 1.36229 1.39337 0.33749 0.43445 0.48502 1.15914 0.83110 0.82985 0.74122 0.96797 1.00622 1.14527 0.11213 0.18507 0.44986 1.15984 0.83021 0.89348 0.77930 0.91342 1.12377 0.85988 -0.05487 0.20721 0.27204 1.17427 0.81398 0.75715 0.25347 0.84249 0.91664 0.85027 -0.19580 -0.21751 0.19056 1.17423 0.81400 0.75497 0.40286 0.87777 0.88383 0.86996 -0.02426 0.17983 0.24159 1.17429 0.81423 0.77320 0.29625 0.88443 0.81277 0.88280 -0.05951 0.13696 0.21989 1.17414 0.81402 0.72507 0.73497 0.93798 0.81489 0.91694 0.31480 -0.02846 0.27702 1.17430 0.81389 0.77537 0.22935 0.96473 0.72123 0.87086 -0.14970 0.02847 0.15418 1.17459 0.81384 0.81880 0.25924 0.92575 0.73302 0.73325 0.11815 0.08230 0.06866 1.17431 0.81390 0.77594 0.18342 0.77366 0.89713 0.88072 -0.07356 -0.27096 0.15460 1.17417 0.81404 0.73366 0.69265 0.85495 0.90441 0.90585 0.08116 0.29120 0.29530 0.48528 0.17206 -0.6756 3.4781 0.0057 3.5431 -120.1869 -109.2569 -106.6209 6.6846 0.0082 -0.0025 -8.1653 2.7646 5.4007 6.6846 0.0082 -0.0025 89.8729 -6.9419 0.1205 46.5447 -16.8007 0.0429 33.1224 -15.2213 0.0311 0.0072 -4848.3987 -1630.4161 -165.6633 18.5296 -1.0276 -17.6581 -0.9179 -0.9485 -0.9570 -1062.2658 -809.4551 -302.6919 -0.3151 -0.4972 -19.8579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.99701599999986 AuxInfo=1/0/N:17,13,16,14,10,11,12,15,2,1,7,3,4,5,6,8,9/E:(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2/rA:18ClClFFFFFNN2C3C3C3C3C3CC3C3H/rB:;;;;;;;;s8;s9s10;s8s9;s1s10;s3s11;s4s5s6s12;s7s13;s2s14s16;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.573340 0.000000 6.063643 3.032762 0.000000 7.029830 8.163720 5.602181 0.000000 5.972387 8.437829 6.431892 2.278159 0.000000 5.953448 8.443284 6.445607 2.278754 2.264949 0.000000 3.047068 2.987854 4.835412 8.229355 7.794163 7.787444 0.000000 3.320907 5.951383 4.668235 3.708985 2.995147 2.981679 4.949719 0.000000 5.120402 5.343952 3.030346 2.829743 3.492718 3.502893 5.587331 2.292403 0.000000 2.803922 4.591015 3.728131 4.631569 4.229749 4.223126 3.667229 1.391293 2.336411 0.000000 4.157809 4.095553 2.427446 4.190014 4.430438 4.434862 4.200830 2.245345 1.404800 1.437734 0.000000 4.677615 6.253596 4.287412 2.409493 2.407326 2.406490 5.882743 1.399666 1.338363 2.237234 2.164194 0.000000 1.799029 4.112549 4.264615 6.031268 5.446944 5.437152 2.409057 2.557462 3.671888 1.405905 2.495992 3.627403 0.000000 4.679066 2.783242 1.384595 5.381116 5.789927 5.797227 3.703243 3.581102 2.561716 2.454981 1.414391 3.558218 2.880037 0.000000 5.794939 7.725016 5.550042 1.391526 1.423610 1.423799 7.329874 2.515900 2.524366 3.662927 3.629690 1.496735 5.006736 4.989878 0.000000 2.805396 2.787278 3.718155 6.865425 6.562209 6.557724 1.389826 3.746233 4.198168 2.389615 2.811414 4.551365 1.403227 2.449781 6.022884 0.000000 4.145783 1.792097 2.418176 6.612741 6.725709 6.728381 2.417237 4.160987 3.790356 2.799471 2.435585 4.545719 2.480985 1.404828 6.036475 1.426154 0.000000 3.118847 6.732801 5.667978 4.167230 2.984284 2.959302 5.335330 1.020944 3.268254 2.158366 3.240542 2.174394 2.947890 4.527336 2.817883 4.294042 4.946250 0.000000 0.5938843 0.2175401 0.1642620 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= 178 178 178 178 179 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= 6328 NPrTT= 32743 LenC2= 5278 LenP2D= 17378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.55D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 178 178 178 178 178 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1832.93503677243 -1832.91311058811 0.021926184316 -1833.05544391903 -0.142333330918 -1833.03835635158 0.017087567457 -1833.10441188909 -0.066055537513 -1833.10833274626 -0.003920857170 -1833.10861077107 -0.000278024812 -1833.10865371076 -0.000042939685 -1833.10865566666 -0.000001955903 -1833.10863332502 0.000022341634 -1833.10863360123 -0.000000276206 -1833.10863340990 0.000000191327 -1833.10863365530 -0.000000245401 -1833.10863366131 -0.000000006002 -1833.10863366206 -0.000000000753 -1833.10863366210 -0.000000000040 -1833.10863366210 0.000000000002 -1833.10863366207 0.000000000022 -1833.10863366 18 1.828042183742e+03 -7.272865160607e+03 2.144533410142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326675. IVT= 126874 IEndB= 126874 NGot= 402653184 MDV= 244702050 LenX= 244702050 LenY= 244666265 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.65816167e-01 1.36839871e+00 2.24523616e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 9 9 9 9 9 7 7 6 6 6 6 6 6 6 6 1 -0.000373184 0.055334375 0.000067905 -0.045870804 -0.025118004 -0.000056476 0.001700622 -0.056648434 -0.000071500 0.010686596 -0.065302861 0.000610720 0.012844794 0.038421472 -0.063360692 0.012670166 0.039731708 0.062572554 -0.050172601 0.027476055 0.000009432 0.002231910 -0.024337699 -0.000035567 0.008694830 -0.000172619 0.000025417 -0.007585221 -0.008286771 -0.000020552 0.004195402 0.016391056 0.000002664 -0.017432943 0.001715687 0.000108322 0.021756574 -0.038835054 -0.000037531 0.017013975 0.041658062 0.000059623 -0.036002195 -0.009844431 0.000053371 0.033016749 -0.030363012 -0.000020839 0.028438891 0.028425624 0.000051727 0.004186437 0.009754847 0.000041424 0.065302861 0.026702669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1833.14204505186 -1833.14210572989 -0.000060678028 -1833.14209624345 0.000009486441 -1833.14213017302 -0.000033929578 -1833.14213211623 -0.000001943209 -1833.14215758768 -0.000025471448 -1833.14215772595 -0.000000138272 -1833.14215741356 0.000000312389 -1833.14215788564 -0.000000472079 -1833.14215789914 -0.000000013492 -1833.14215789938 -0.000000000248 -1833.14215789947 -0.000000000086 -1833.14215789947 -0.000000000005 -1833.14215790 13 1.826768379558e+03 -7.221218206919e+03 2.119552779674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326675. IVT= 126874 IEndB= 126874 NGot= 402653184 MDV= 244702050 LenX= 244702050 LenY= 244666265 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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1.28255 0.87513 -0.58782 0.00270 -0.00479 -0.93975 0.30521 0.41338 0.08995 0.57852 0.26174 0.25684 0.00031 0.04792 0.00203 0.10429 -0.59647 -0.00066 0.00096 -0.00177 0.08450 0.21003 0.11324 -0.03457 -0.08328 -0.00387 0.43219 0.18860 -0.00044 0.15666 0.26775 -0.10645 0.00027 -0.05287 0.03606 0.00018 -0.46776 -0.08500 0.25958 0.00203 -0.75117 -0.01034 0.42166 0.42758 -0.18949 -0.00119 -0.00022 -0.08486 0.92713 -0.15835 0.32871 0.06439 -2.62474 -1.10734 -1.69502 0.47133 0.03319 -0.04678 -0.00450 0.11373 -0.18627 0.01598 -0.29110 0.08550 -0.23049 -0.00762 0.09107 -0.44936 0.05658 0.27074 -0.00516 0.38537 0.24310 -0.32926 -0.20764 0.07506 0.27536 0.84188 0.64371 -0.72117 0.00623 -0.03460 -0.05504 0.19686 0.06035 -0.00010 0.00002 -0.07392 0.04090 -0.00347 0.05228 -0.00373 0.00818 0.06765 0.02014 0.05787 -0.00116 -0.03692 0.00765 -0.00949 0.00714 0.04411 -0.03832 0.00049 -0.00256 -0.00401 0.02213 -0.00909 -0.00115 0.00179 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S 0.74385 1.22398 0.97513 1.00946 1.09673 0.92323 1.80361 1.78022 1.80304 0.22685 0.22904 0.22747 0.93887 0.63729 0.92530 0.93165 0.51946 0.96001 0.74386 1.22398 0.97513 1.00955 1.09978 0.91980 1.78527 1.79855 1.80294 0.22852 0.22715 0.22749 0.70328 0.87578 0.92382 0.59749 0.82236 0.95798 1.13100 0.86127 1.03149 0.91415 1.43774 1.08151 1.39296 0.47846 0.31655 0.48996 1.13104 0.86118 1.03586 0.90665 1.35704 1.14169 1.40804 0.44546 0.33287 0.49050 1.13105 0.86122 1.03214 0.91423 1.37756 1.32610 1.19962 0.47198 0.45839 0.38016 1.13105 0.86122 1.03209 0.91417 1.37787 1.31936 1.20615 0.47216 0.45475 0.38399 1.13101 0.86127 1.03119 0.91362 1.16520 1.35032 1.39659 0.35895 0.44307 0.49471 1.15913 0.83109 0.83075 0.73674 0.97024 1.00843 1.14592 0.10672 0.18693 0.44249 1.15987 0.83016 0.89724 0.78501 0.90765 1.11854 0.86351 -0.05794 0.20172 0.26833 1.17426 0.81397 0.75920 0.24472 0.84533 0.91756 0.85428 -0.18026 -0.22327 0.19162 1.17424 0.81398 0.75656 0.39965 0.87982 0.88426 0.86816 -0.04350 0.17483 0.23934 1.17427 0.81422 0.77611 0.26860 0.88733 0.82706 0.87967 -0.11923 0.15196 0.21576 1.17427 0.81405 0.71882 0.78676 0.92425 0.77600 0.90069 0.25521 -0.02197 0.26686 1.17441 0.81390 0.77115 0.30936 0.95287 0.70117 0.85983 -0.14847 0.02423 0.16472 1.17483 0.81377 0.80689 0.38525 0.89612 0.70063 0.70146 0.11298 0.07450 0.06629 1.17442 0.81394 0.77211 0.26640 0.75558 0.88011 0.87130 -0.08057 -0.25268 0.17079 1.17431 0.81406 0.72765 0.73684 0.82280 0.88308 0.88857 0.07960 0.23147 0.28608 0.47806 0.16767 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl F F F F F N N C C C C C C C C H 0.044783 0.077272 -0.135097 -0.110333 -0.152446 -0.152817 -0.145934 -0.418441 0.025914 0.602580 -0.147338 0.124271 -0.594937 0.376825 0.267268 0.628604 -0.644445 0.354271 0.00000 -6.34765319e-02 1.31885027e+00 4.31764187e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1613 3.3522 0.0110 3.3561 -121.3938 -110.6724 -107.2539 6.4404 0.0220 -0.0023 -8.2871 2.4343 5.8528 6.4404 0.0220 -0.0023 98.1093 -6.9106 0.1578 48.4234 -21.5033 0.0899 33.9772 -15.9766 0.0486 0.0088 -4876.7164 -1721.6500 -175.7828 10.2744 -0.8082 -31.8607 -1.2390 -0.8874 -1.3143 -1085.5035 -820.8496 -321.1234 -0.4473 -0.5157 -24.5468 0 -1833.1421579 6.0E-9 6.442E-4 -6.1612887,1.8098655,4.3514233,4.7882879,0.0163707,-0.0016739 C01 [X(C8H1Cl2F5N2)] -0.0634765 1.3188503 0.0043176 @ 0.000073532 0.000065122 0.000000957 0.000171926 0.000050039 0.000000943 0.000007428 0.000064781 0.000000460 -0.000372023 0.001971843 -0.000016135 0.000429802 0.000385417 -0.000371295 0.000418136 0.000439934 0.000379991 0.000329344 -0.000072962 0.000002599 -0.000539009 -0.000507754 0.000026403 -0.000175923 0.000070661 0.000028110 0.000233143 0.001235334 -0.000002989 0.000014682 -0.000718093 -0.000016755 0.000939058 0.000722232 -0.000014330 -0.000459156 -0.001014885 -0.000008165 -0.000355974 0.000394412 -0.000006016 -0.000489146 -0.003321782 -0.000022897 -0.000390341 0.000324903 -0.000003678 0.000238121 0.000076495 0.000001929 -0.000073599 -0.000165697 0.000020869 289.99701599999986 AuxInfo=1/0/N:17,13,16,14,10,11,12,15,2,1,7,3,4,5,6,8,9/E:(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2/rA:18ClClFFFFFNN2C3C3C3C3C3CC3C3H/rB:;;;;;;;;s8;s9s10;s8s9;s1s10;s3s11;s4s5s6s12;s7s13;s2s14s16;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000198641 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8HCl2F5N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.99701599999986 0 1 AuxInfo=1/0/N:17,13,16,14,10,11,12,15,2,1,7,3,4,5,6,8,9/E:(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2/rA:18ClClFFFFFNN2C3C3C3C3C3CC3C3H/rB:;;;;;;;;s8;s9s10;s8s9;s1s10;s3s11;s4s5s6s12;s7s13;s2s14s16;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1606.inp" -scrdir="/scratch/" chk=000198641-Freq.chk nprocshared=4 mem=7GB #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 000198641 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 19 19 19 19 19 14 14 12 12 12 12 12 12 12 12 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 1 1 1 1 1 2 2 0 0 0 0 0 0 0 0 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| 0.003327 0.000645 0.036042 0.010255 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.384719e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1441.7548061721 188 436 188 71 71 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 0 289.99701599999986 AuxInfo=1/0/N:17,13,16,14,10,11,12,15,2,1,7,3,4,5,6,8,9/E:(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2/rA:18ClClFFFFFNN2C3C3C3C3C3CC3C3H/rB:;;;;;;;;s8;s9s10;s8s9;s1s10;s3s11;s4s5s6s12;s7s13;s2s14s16;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.573340 0.000000 6.063643 3.032762 0.000000 7.029831 8.163720 5.602181 0.000000 5.972388 8.437829 6.431892 2.278159 0.000000 5.953448 8.443285 6.445607 2.278754 2.264950 0.000000 3.047068 2.987854 4.835412 8.229355 7.794164 7.787444 0.000000 3.320908 5.951383 4.668234 3.708986 2.995147 2.981680 4.949719 0.000000 5.120403 5.343952 3.030346 2.829743 3.492718 3.502893 5.587332 2.292404 0.000000 2.803923 4.591015 3.728130 4.631568 4.229749 4.223126 3.667230 1.391292 2.336411 0.000000 4.157810 4.095553 2.427446 4.190014 4.430438 4.434863 4.200831 2.245345 1.404800 1.437734 0.000000 4.677616 6.253596 4.287412 2.409492 2.407326 2.406491 5.882743 1.399667 1.338364 2.237234 2.164195 0.000000 1.799030 4.112550 4.264615 6.031268 5.446944 5.437152 2.409057 2.557461 3.671888 1.405904 2.495992 3.627402 0.000000 4.679067 2.783242 1.384595 5.381116 5.789927 5.797227 3.703243 3.581101 2.561716 2.454981 1.414390 3.558218 2.880037 0.000000 5.794940 7.725016 5.550042 1.391527 1.423610 1.423800 7.329875 2.515901 2.524367 3.662927 3.629690 1.496735 5.006736 4.989878 0.000000 2.805397 2.787277 3.718154 6.865425 6.562209 6.557724 1.389827 3.746233 4.198168 2.389615 2.811414 4.551365 1.403227 2.449781 6.022884 0.000000 4.145783 1.792097 2.418176 6.612741 6.725709 6.728381 2.417237 4.160986 3.790356 2.799471 2.435585 4.545720 2.480985 1.404828 6.036476 1.426153 0.000000 3.118848 6.732801 5.667977 4.167230 2.984285 2.959302 5.335330 1.020944 3.268255 2.158366 3.240542 2.174394 2.947890 4.527336 2.817883 4.294043 4.946250 0.000000 C8HCl2F5N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.99701599999986 AuxInfo=1/0/N:17,13,16,14,10,11,12,15,2,1,7,3,4,5,6,8,9/E:(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.2/rA:18ClClFFFFFNN2C3C3C3C3C3CC3C3H/rB:;;;;;;;;s8;s9s10;s8s9;s1s10;s3s11;s4s5s6s12;s7s13;s2s14s16;s8;/rC:;;;;;;;;;;;;;;;;;; 0.5938842 0.2175401 0.1642620 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= 6328 NPrTT= 32743 LenC2= 5278 LenP2D= 17378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.55D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 178 178 178 178 178 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1832.95921881233 -1832.91186598850 0.047352823829 -1833.10136933209 -0.189503343589 -1833.07614200542 0.025227326670 -1833.13708464740 -0.060942641977 -1833.14190674124 -0.004822093840 -1833.14212708662 -0.000220345382 -1833.14217089541 -0.000043808788 -1833.14217292691 -0.000002031507 -1833.14219170130 -0.000018774388 -1833.14219189082 -0.000000189517 -1833.14219166128 0.000000229539 -1833.14219198002 -0.000000318743 -1833.14219198984 -0.000000009818 -1833.14219199030 -0.000000000453 -1833.14219199040 -0.000000000101 -1833.14219199040 -0.000000000001 -1833.14219199 17 1.826768345259e+03 -7.221218037088e+03 2.119552693667e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326975. IVT= 127174 IEndB= 127174 NGot= 939524096 MDV= 781572662 LenX= 781572662 LenY= 781536877 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= 17766 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161205641. 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= 17766 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= 1.46D-14 1.75D-09 XBig12= 4.28D+02 1.49D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.46D-14 1.75D-09 XBig12= 1.33D+02 2.63D+00. 54 vectors produced by pass 2 Test12= 1.46D-14 1.75D-09 XBig12= 1.15D+00 2.23D-01. 54 vectors produced by pass 3 Test12= 1.46D-14 1.75D-09 XBig12= 3.59D-03 1.09D-02. 53 vectors produced by pass 4 Test12= 1.46D-14 1.75D-09 XBig12= 1.91D-06 2.00D-04. 24 vectors produced by pass 5 Test12= 1.46D-14 1.75D-09 XBig12= 6.84D-10 2.35D-06. 3 vectors produced by pass 6 Test12= 1.46D-14 1.75D-09 XBig12= 1.60D-13 4.24D-08. 2 vectors produced by pass 7 Test12= 1.46D-14 1.75D-09 XBig12= 4.11D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.54D-15 Solved reduced A of dimension 298 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.543 -8.166 139.497 0.000 0.003 51.767 347.179 -17.539 306.900 0.006 0.016 81.433 (Enter /mnt/data/applications/G09/g09/l716.exe) PT870.200S Fri Nov 3 10:38:21 2017 -100.75837 -100.74506 -24.33726 -24.33289 -24.33264 -24.32425 -24.31934 -14.11996 -14.05989 -10.19286 -10.05459 -10.04890 -10.03912 -10.02450 -10.01966 -10.01859 -9.99847 -9.23688 -9.22353 -7.06339 -7.05045 -7.04841 -7.04830 -7.03511 -7.03445 -1.22110 -1.15846 -1.15387 -1.14756 -1.13884 -1.00892 -0.88019 -0.87059 -0.83920 -0.80291 -0.75711 -0.72520 -0.69403 -0.63168 -0.61936 -0.61733 -0.57600 -0.55510 -0.54839 -0.54179 -0.51455 -0.50285 -0.49009 -0.48371 -0.47265 -0.44112 -0.44103 -0.42853 -0.42574 -0.41838 -0.41600 -0.38959 -0.38937 -0.38419 -0.37350 -0.37288 -0.36579 -0.36034 -0.35073 -0.32375 -0.32304 -0.30803 -0.30364 -0.28172 -0.26074 -0.24779 -0.12089 -0.09227 -0.07957 -0.06153 -0.04733 -0.01056 0.01620 0.01943 0.03621 0.04888 0.05396 0.05964 0.09563 0.12665 0.16169 0.17355 0.18357 0.18881 0.19725 0.21092 0.22096 0.25071 0.26661 0.28284 0.28850 0.29110 0.29640 0.30485 0.31845 0.32888 0.33117 0.33834 0.34493 0.35111 0.36004 0.36531 0.37963 0.39655 0.41702 0.43806 0.45293 0.46636 0.47914 0.48624 0.49889 0.51203 0.53588 0.56102 0.57486 0.58788 0.59952 0.63856 0.65155 0.66647 0.68055 0.69826 0.71639 0.72383 0.74664 0.76620 0.81131 0.82227 0.85112 0.86569 0.86729 0.88326 0.88689 0.90544 0.91793 0.92482 0.92756 0.93769 0.97989 0.99779 1.00977 1.01827 1.04578 1.06536 1.07863 1.10189 1.11595 1.15130 1.19352 1.20357 1.22116 1.38064 1.45569 1.74437 1.84128 1.87164 1.93669 2.17457 5.82924 5.84159 5.85475 5.86086 5.87233 5.88076 8.76456 8.82781 22.16662 22.32543 22.44901 22.46445 22.49354 22.56877 22.60367 22.71695 31.42400 31.49960 52.86785 52.90532 52.93234 52.96463 53.03445 217.66387 217.74032 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl F F F F F N N C C C C C C C C H 0.044761 0.077274 -0.135091 -0.110337 -0.152435 -0.152807 -0.145951 -0.418420 0.025939 0.602698 -0.147443 0.124199 -0.594917 0.376753 0.267282 0.628703 -0.644480 0.354272 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 16 17 Cl Cl F F F F F N N C C C C C C C C 0.044761 0.077274 -0.135091 -0.110337 -0.152435 -0.152807 -0.145951 -0.064148 0.025939 0.602698 -0.147443 0.124199 -0.594917 0.376753 0.267282 0.628703 -0.644480 0.00000 1.04720759e-02 1.32027852e+00 -2.17248963e-03 1.83542852e+02 -8.16614212e+00 1.39497404e+02 -3.23545045e-05 3.10217931e-03 5.17673772e+01 -21.8527 -0.0029 -0.0014 -0.0014 2.0029 6.7211 7.1425 56.2113 94.1875 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 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