Gaussian 09 GINC-KIMIK2075 CBGUSER 000149424 EM64L-G09RevD.01 30-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 179.02389999999997 0 1 AuxInfo=1/0/N:6,9,5,7,8,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:11ClClSO1C3C3C3C3C3HH/rB:;;;s3;s5;s1s6;s2s3s7;s4s5;s6;s9;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22093.inp" -scrdir="/scratch/" chk=000149424.chk nprocshared=4 mem=3GB #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 000149424 1 2 3 4 5 6 7 8 9 10 11 35 35 32 16 12 12 12 12 12 1 1 34.9688527 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 1 1 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 1 2 3 3 4 5 5 6 6 7 9 7 8 5 8 9 6 9 7 10 8 11 1.7121 1.717 1.7123 1.7125 1.2493 1.3775 1.4269 1.4248 1.0835 1.3776 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 6 5 5 7 1 1 6 2 2 3 4 4 5 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 8 6 9 9 7 10 10 6 8 8 3 7 7 5 11 11 91.8042 112.0401 119.1234 128.8365 112.0644 123.3088 124.6268 122.0181 125.9272 112.0547 119.2578 128.7056 112.0366 124.1486 118.3999 117.4516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 5 5 3 3 9 9 3 3 6 6 5 5 10 10 1 1 6 6 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 5 5 8 8 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 6 9 2 7 7 10 7 10 4 11 4 11 1 8 1 8 2 3 2 3 0.0056 -179.9808 179.9862 -0.0134 0.0034 -179.9947 179.988 -0.0101 179.9622 -0.032 -0.0215 179.9842 -179.9966 -0.0135 0.0015 179.9846 0.0004 179.9999 -179.9819 0.0176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 100 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 11 11 11 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= 2485 NPrTT= 11820 LenC2= 2213 LenP2D= 7354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.81D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01733 0.01735 0.01827 0.01891 0.02013 0.02086 0.02151 0.02210 0.15216 0.16051 0.16637 0.22293 0.23753 0.24974 0.25030 0.25543 0.26166 0.33129 0.33397 0.34000 0.34345 0.35637 0.41130 0.42370 0.46461 0.50005 0.84309 RFO step: Lambda=-6.50116474D-06. 1 2 3 0.00168287 0.00000306 0.00000000 0.00000224 0.00000079 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.38960 3.35147 3.44132 3.38620 2.38598 2.63771 2.77101 2.69926 2.06320 2.63227 2.11183 1.56001 1.94444 2.10575 2.23299 1.97683 2.13438 2.17198 2.14546 2.15217 1.98556 2.10887 2.21639 1.95793 2.14551 2.12059 2.01708 0.00009 -3.14157 3.14152 -0.00010 -0.00005 3.14156 -3.14158 0.00003 -3.14113 -0.00036 0.00039 3.14116 -3.14154 -0.00002 0.00003 3.14155 -0.00002 -3.14158 -3.14153 0.00009 0.00006 -0.00085 0.00061 -0.00009 -0.00012 -0.00036 -0.00050 -0.00007 -0.00001 -0.00057 -0.00020 -0.00016 -0.00011 -0.00044 0.00055 0.00001 0.00000 -0.00002 -0.00035 0.00019 0.00016 -0.00057 0.00048 0.00009 0.00000 -0.00010 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00199 0.00002 0.00358 0.00135 -0.00044 -0.00089 0.00011 -0.00010 -0.00017 -0.00129 -0.00064 -0.00022 -0.00090 -0.00015 0.00105 0.00044 -0.00099 0.00055 -0.00049 -0.00069 0.00118 -0.00072 0.00122 -0.00050 -0.00044 -0.00055 0.00100 0.00004 0.00003 -0.00005 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00017 -0.00009 0.00016 -0.00010 0.00003 -0.00003 0.00002 -0.00004 -0.00001 -0.00001 0.00005 0.00006 -0.00054 -0.00266 0.00065 -0.00064 0.00020 -0.00015 -0.00128 -0.00020 0.00014 -0.00049 -0.00020 -0.00055 0.00022 -0.00203 0.00181 -0.00023 0.00070 -0.00046 -0.00121 0.00133 -0.00012 -0.00213 0.00145 0.00068 0.00019 -0.00008 -0.00010 -0.00032 -0.00019 0.00026 0.00034 0.00023 0.00011 0.00009 -0.00004 -0.00246 0.00206 -0.00230 0.00221 -0.00020 0.00003 -0.00007 0.00016 0.00003 -0.00005 -0.00019 -0.00028 0.00145 -0.00264 0.00423 0.00072 -0.00024 -0.00103 -0.00117 -0.00030 -0.00002 -0.00179 -0.00084 -0.00077 -0.00068 -0.00218 0.00286 0.00021 -0.00030 0.00009 -0.00169 0.00064 0.00106 -0.00285 0.00267 0.00018 -0.00026 -0.00064 0.00089 -0.00029 -0.00017 0.00021 0.00029 0.00022 0.00010 0.00009 -0.00003 -0.00228 0.00197 -0.00214 0.00211 -0.00016 0.00000 -0.00005 0.00012 0.00002 -0.00006 -0.00015 -0.00023 3.39105 3.34883 3.44555 3.38692 2.38574 2.63668 2.76985 2.69896 2.06318 2.63048 2.11099 1.55924 1.94377 2.10357 2.23584 1.97704 2.13408 2.17206 2.14376 2.15280 1.98662 2.10602 2.21906 1.95811 2.14526 2.11995 2.01797 -0.00020 3.14145 -3.14145 0.00019 0.00017 -3.14152 -3.14149 0.00001 3.13977 0.00161 -0.00175 -3.13991 3.14148 -0.00002 -0.00001 -3.14152 0.00000 3.14155 3.14151 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000850 0.000260 0.005213 0.001683 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.007339e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 4 5 5 6 6 7 9 7 8 5 8 9 6 9 7 10 8 11 1.7937 1.7735 1.8211 1.7919 1.2626 1.3958 1.4664 1.4284 1.0918 1.3929 1.1175 -DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 5 3 3 6 5 5 7 1 1 6 2 2 3 4 4 5 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 8 6 9 9 7 10 10 6 8 8 3 7 7 5 11 11 89.3818 111.4085 120.6508 127.9408 113.2641 122.2908 124.4452 122.9255 123.3101 113.7643 120.8291 126.9895 112.1814 122.9289 121.5008 115.5704 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 8 8 5 5 3 3 9 9 3 3 6 6 5 5 10 10 1 1 6 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 5 5 8 8 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 6 9 2 7 7 10 7 10 4 11 4 11 1 8 1 8 2 3 2 0.005 180.0014 -180.0041 -0.0058 -0.0031 -180.0019 -179.9992 0.002 180.0267 -0.0205 0.0225 -180.0247 180.0031 -0.0014 0.0019 -180.0026 -0.0009 180.0008 180.0035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 179.02389999999997 AuxInfo=1/0/N:6,9,5,7,8,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:11ClClSO1C3C3C3C3C3HH/rB:;;;s3;s5;s1s6;s2s3s7;s4s5;s6;s9;/rC:;;;;;;;;;;; 0.000000 3.456121 0.000000 4.241670 2.958870 0.000000 5.694567 6.498707 3.894846 0.000000 3.945332 4.133918 1.712282 2.366003 0.000000 2.747316 3.999437 2.568989 2.992267 1.377521 0.000000 1.712059 2.793553 2.569163 4.372038 2.324245 1.424783 0.000000 2.756185 1.717007 1.712497 4.810194 2.459511 2.324153 1.377569 0.000000 5.256974 5.471323 2.710394 1.249252 1.426912 2.529604 3.714372 3.847803 0.000000 3.000883 4.973945 3.612718 2.867129 2.170415 1.083473 2.226721 3.353134 2.874718 0.000000 6.115093 5.763588 2.816940 2.022847 2.169765 3.471720 4.475888 4.299258 1.104157 3.949777 0.000000 1.5706487 0.7083891 0.4882018 -10.00175 -9.99686 -9.96276 -9.95221 -9.23524 -9.21947 -7.76948 -7.06136 -7.04675 -7.04627 -7.04539 -7.03102 -7.03049 -5.79119 -5.78560 -5.78065 -0.97335 -0.90576 -0.83792 -0.83366 -0.71534 -0.70823 -0.61312 -0.53978 -0.52896 -0.48306 -0.44661 -0.42596 -0.42475 -0.41235 -0.37951 -0.37423 -0.35625 -0.34109 -0.32090 -0.31344 -0.30001 -0.25934 -0.23787 -0.22188 -0.12388 -0.04362 -0.03836 -0.03099 0.01183 0.01652 0.09061 0.12053 0.12550 0.15231 0.19611 0.21918 0.24183 0.25523 0.26947 0.29214 0.30055 0.32979 0.34573 0.35192 0.36717 0.38214 0.39122 0.41065 0.41850 0.44198 0.48070 0.49672 0.51208 0.53433 0.53804 0.59712 0.61850 0.64352 0.64422 0.68154 0.68848 0.71303 0.71386 0.74583 0.74887 0.79400 0.86732 0.86959 0.91906 0.93438 1.00603 1.06999 1.13918 1.16985 1.28272 1.63259 5.04144 5.07840 5.21592 5.82338 5.82361 5.85098 5.85303 5.87835 5.89443 7.43854 8.80961 8.89626 22.25132 22.40346 22.54106 22.59985 22.70291 41.50292 191.72322 217.72174 217.82336 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 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 -100.75524 -100.73885 -88.16378 -18.77353 -10.01392 -10.00175 -9.99686 -9.96276 -9.95221 -9.23524 -9.21947 -7.76948 -7.06136 -7.04675 -7.04627 -7.04539 -7.03102 -7.03049 -5.79119 -5.78560 -5.78065 -0.97335 -0.90576 -0.83792 -0.83366 -0.71534 -0.70823 -0.61312 -0.53978 -0.52896 -0.48306 -0.44661 -0.42596 -0.42475 -0.41235 -0.37951 -0.37423 -0.35625 -0.34109 -0.32090 -0.31344 -0.30001 -0.25934 -0.23787 -0.22188 -0.12388 -0.04362 -0.03836 -0.03099 0.01183 0.01652 0.09061 0.12053 0.12550 0.15231 0.19611 0.21918 0.24183 0.25523 0.26947 0.29214 0.30055 0.32979 0.34573 0.35192 0.36717 0.38214 0.39122 0.41065 0.41850 0.44198 0.48070 0.49672 0.51208 0.53433 0.53804 0.59712 0.61850 0.64352 0.64422 0.68154 0.68848 0.71303 0.71386 0.74583 0.74887 0.79400 0.86732 0.86959 0.91906 0.93438 1.00603 1.06999 1.13918 1.16985 1.28272 1.63259 5.04144 5.07840 5.21592 5.82338 5.82361 5.85098 5.85303 5.87835 5.89443 7.43854 8.80961 8.89626 22.25132 22.40346 22.54106 22.59985 22.70291 41.50292 191.72322 217.72174 217.82336 0.00000 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.11683 0.00000 0.00000 0.00000 0.00000 0.00161 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00020 0.00846 -0.02066 0.01932 0.01325 0.00912 -0.00639 0.00782 0.00390 -0.01013 0.00038 0.00000 -0.00236 -0.00556 0.00111 0.00000 0.00069 0.00000 0.00000 0.00059 -0.00001 0.00000 0.00000 0.00034 0.00000 0.00001 -0.00785 -0.00039 -0.00810 -0.00002 -0.00295 -0.00211 0.00146 0.00798 0.00277 -0.00381 -0.00001 0.00288 0.00000 0.00449 0.00680 0.00000 -0.00532 -0.00097 -0.00547 -0.00001 0.00000 0.00157 -0.00403 -0.00337 0.00176 0.00617 0.00611 -0.00242 0.00000 0.00060 0.00100 0.00002 0.00193 0.00000 0.00037 0.00005 -0.00119 -0.00190 0.00162 0.00402 0.00764 -0.00687 0.00065 0.00544 -0.00281 -0.01654 -0.01693 0.01454 0.00821 -0.00161 0.00000 -0.00087 0.00052 0.00000 0.00033 0.00183 0.00000 0.00374 -0.00119 0.00139 0.06958 0.08608 -0.00072 -0.00011 0.00024 -0.00033 -0.00039 0.00008 -0.00074 -0.92782 -1.19909 0.00000 0.67118 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00025 -0.32930 0.00000 0.00000 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0.06356 0.00017 0.18241 -0.83505 0.40089 -0.49268 0.82107 -0.56612 -0.00109 1.02676 -0.00130 -1.56002 0.09197 -0.00047 0.62280 0.14019 0.78857 -0.00046 -0.00087 0.57861 -1.75933 0.64350 -1.85946 0.35535 0.89060 -0.11157 -0.00151 -0.03852 0.57884 0.00286 0.37157 -0.00001 -0.60328 -0.02901 0.78896 0.05532 -1.36982 0.43465 1.28105 1.20400 -1.53831 0.15355 0.88006 1.70307 0.60003 2.46685 0.51077 -1.80908 -0.00022 -0.04548 0.05947 0.00030 0.02049 0.02682 0.00001 0.04234 0.00586 -0.32844 -0.03884 -0.04871 -0.07397 -0.03896 0.09401 0.05109 0.04865 -0.13485 -0.06624 -0.00962 -0.00756 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 11 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|11 H 1S|2S 0.74383 1.22402 0.97472 1.00919 1.09637 0.91328 1.79519 1.79052 1.80275 0.22720 0.22768 0.22727 0.83560 0.77534 0.92413 0.75733 0.67767 0.94846 0.74384 1.22400 0.97497 1.00899 1.10140 0.90728 1.78531 1.79984 1.80272 0.22805 0.22673 0.22725 0.70915 0.89593 0.92394 0.55891 0.83531 0.93689 0.74104 1.22734 0.97777 1.00643 1.10152 0.80105 1.79118 1.80056 1.80630 0.21109 0.20906 0.20896 0.61830 0.74746 0.80960 0.22921 0.47160 0.79583 1.13255 0.85915 0.98130 0.85308 1.21503 1.20479 0.94240 0.33563 0.31404 0.34457 1.17427 0.81398 0.76332 0.51008 0.92815 0.87765 0.86885 -0.06808 -0.05674 0.30667 1.17435 0.81406 0.75526 0.49783 0.89415 0.95839 0.77367 0.03156 0.11896 0.17615 1.17430 0.81411 0.75232 0.47788 0.89423 0.85566 0.87569 -0.02131 -0.15592 0.23864 1.17423 0.81404 0.74120 0.74274 0.82508 0.91071 0.91015 0.04738 0.09293 0.29802 1.17452 0.81401 0.79072 0.43417 0.90468 0.94014 0.68975 0.07858 0.14864 0.16134 0.50646 0.18443 0.51750 0.30255 1.7630 1.5775 0.0012 2.3657 -82.9659 -68.9993 -72.4184 -4.0877 -0.0053 -0.0002 -8.1714 5.7953 2.3761 -4.0877 -0.0053 -0.0002 -45.6449 -21.9912 0.0010 -35.4161 15.4661 0.0158 -34.0021 -6.2386 0.0014 0.0013 -1940.2929 -784.1595 -78.5362 -32.1106 -0.0402 12.7696 0.0062 0.0328 0.0046 -407.3255 -308.0395 -150.0492 -0.0072 0.0021 6.1259 0 0 0 0 0 0 0 0 0 0 0 179.02389999999997 AuxInfo=1/0/N:6,9,5,7,8,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:11ClClSO1C3C3C3C3C3HH/rB:;;;s3;s5;s1s6;s2s3s7;s4s5;s6;s9;/rC:;;;;;;;;;;; 0.000000 3.446044 0.000000 4.393725 3.100578 0.000000 5.785949 6.676452 4.048604 0.000000 4.062319 4.286037 1.821070 2.399426 0.000000 2.835996 4.078530 2.668378 3.011199 1.395815 0.000000 1.793697 2.838731 2.652522 4.404399 2.358714 1.428384 0.000000 2.811022 1.773522 1.791901 4.914725 2.541020 2.363075 1.392939 0.000000 5.395054 5.686069 2.861678 1.262606 1.466358 2.572042 3.779284 3.977620 0.000000 3.080916 5.044058 3.720951 2.849562 2.183704 1.091799 2.235280 3.395474 2.890104 0.000000 6.255957 5.993610 2.930815 2.077878 2.194008 3.510865 4.538404 4.424330 1.117532 3.972247 0.000000 1.5140364 0.6664152 0.4627376 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= 114 114 114 114 114 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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= 2485 NPrTT= 11820 LenC2= 2205 LenP2D= 7266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.10D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 113 114 114 114 114 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1584.24516681712 -1583.27199333649 0.973173480638 -1584.13559616986 -0.863602833370 -1584.44933488448 -0.313738714628 -1584.46444185826 -0.015106973771 -1584.48566239612 -0.021220537866 -1584.48776259462 -0.002100198498 -1584.48885164462 -0.001089049997 -1584.48888030433 -0.000028659712 -1584.48888558939 -0.000005285059 -1584.48902163518 -0.000136045797 -1584.48902074523 0.000000889952 -1584.48902183000 -0.000001084769 -1584.48902184665 -0.000000016645 -1584.48902189411 -0.000000047461 -1584.48902189672 -0.000000002618 -1584.48902189696 -0.000000000238 -1584.48902189698 -0.000000000018 -1584.48902189699 -0.000000000010 -1584.48902190 19 1.580522555425e+03 -5.044993819279e+03 1.234304005620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25652707. IVT= 61760 IEndB= 61760 NGot= 402653184 MDV= 377940694 LenX= 377940694 LenY= 377926329 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.93608975e-01 6.20624583e-01 4.90286145e-04 1 2 3 4 5 6 7 8 9 10 11 17 17 16 8 6 6 6 6 6 1 1 0.027863144 -0.027555959 -0.000001909 0.029462450 0.008402557 -0.000003511 -0.001837929 0.062218906 0.000002340 -0.013604905 -0.019546331 -0.000005265 -0.014280790 -0.019270288 0.000001015 0.005993819 -0.012412133 0.000008826 -0.025244352 0.005698746 -0.000020542 0.009012390 -0.011072937 0.000013922 -0.017544486 0.007052441 -0.000002580 -0.002241131 -0.004522063 0.000001827 0.002421790 0.011007060 0.000005876 0.062218906 0.016573934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1584.50390418949 -1584.50392510971 -0.000020920225 -1584.50390936487 0.000015744847 -1584.50393342481 -0.000024059945 -1584.50393510172 -0.000001676905 -1584.50393515876 -0.000000057044 -1584.50393518323 -0.000000024471 -1584.50393518487 -0.000000001634 -1584.50393518491 -0.000000000040 -1584.50393518494 -0.000000000033 -1584.50393518494 0.000000000002 -1584.50393518 11 1.579709834039e+03 -5.008306604941e+03 1.216519201807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25652707. IVT= 61760 IEndB= 61760 NGot= 402653184 MDV= 377940694 LenX= 377940694 LenY= 377926329 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -100.755638 -100.737247 -88.168541 -18.782181 -10.025370 -10.011958 -10.005884 -9.976370 -9.961583 -9.234163 -9.216016 -7.769671 -7.060713 -7.045804 -7.045323 -7.042467 -7.027657 -7.027284 -5.791808 -5.786984 -5.780795 -0.971717 -0.879571 -0.820026 -0.808728 -0.711833 -0.699991 -0.612089 -0.536264 -0.519488 -0.477743 -0.438914 -0.422393 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2.26177 0.32786 -1.80223 -0.00015 -0.03257 0.02950 0.01759 0.00003 0.03352 0.00004 0.03925 0.00872 -0.28178 -0.05611 -0.04175 -0.07979 -0.04113 -0.08690 0.04157 0.04750 -0.14195 -0.05670 -0.01244 -0.00651 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 11 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|11 H 1S|2S 0.74385 1.22399 0.97502 1.00948 1.09754 0.91867 1.79410 1.79012 1.80290 0.22765 0.22809 0.22751 0.81703 0.76522 0.92312 0.77330 0.70751 0.96343 0.74386 1.22397 0.97521 1.00922 1.10368 0.91122 1.78309 1.80096 1.80273 0.22853 0.22683 0.22740 0.67665 0.90781 0.92220 0.55770 0.87069 0.94502 0.74110 1.22725 0.97898 1.00598 1.10483 0.84301 1.78954 1.79789 1.80692 0.21163 0.20997 0.20927 0.59226 0.70535 0.81063 0.28282 0.50341 0.83125 1.13259 0.85911 0.98397 0.85904 1.22153 1.17988 0.94691 0.35133 0.30197 0.34898 1.17447 0.81398 0.75883 0.56206 0.89575 0.83534 0.84865 -0.04868 -0.02948 0.30768 1.17438 0.81409 0.75803 0.50478 0.89199 0.95337 0.76435 0.01150 0.10171 0.18372 1.17442 0.81412 0.75020 0.51540 0.87435 0.82765 0.86453 -0.03865 -0.16454 0.23943 1.17442 0.81405 0.73647 0.78846 0.78559 0.88457 0.88297 0.05617 0.07308 0.29621 1.17459 0.81404 0.79120 0.46289 0.89000 0.93086 0.67882 0.08069 0.12646 0.16536 0.50166 0.19181 0.51024 0.31322 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl S O C C C C C H H 0.011469 0.083214 0.347898 -0.185302 -0.118576 -0.157920 0.143074 -0.491996 -0.114925 0.306526 0.176538 0.00000 5.30839691e-01 6.68905144e-01 -1.15965233e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3493 1.7002 -0.0003 2.1705 -82.2898 -69.2864 -73.1881 -4.3238 0.0014 0.0010 -7.3684 5.6350 1.7333 -4.3238 0.0014 0.0010 -53.7352 -21.3207 -0.0080 -38.1536 17.6688 -0.0083 -36.3955 -6.7182 -0.0022 -0.0022 -2040.6215 -813.2883 -80.0768 -35.8974 0.0312 13.5113 -0.0011 0.0111 -0.0045 -432.3617 -328.6698 -156.1844 0.0065 0.0023 7.3489 0 -1584.5039352 3.701E-9 4.421E-4 -5.4781938,4.1895077,1.2886862,-3.2146597,0.0010395,0.0007175 C01 [X(C5H2Cl2O1S1)] 0.5308397 0.6689051 -0.000116 @ -0.000087274 -0.000155505 0.000000886 -0.000903608 -0.000021633 0.000001903 0.000480257 0.000710118 -0.000009053 0.000042870 0.000127558 -0.000031960 -0.000827546 -0.001341495 -0.000016426 0.000104922 0.000262307 -0.000002125 0.000012588 0.000900358 -0.000005465 0.000668736 -0.000710476 0.000005082 0.000522148 0.000436765 0.000087870 0.000009865 0.000006489 -0.000000223 -0.000022958 -0.000214488 -0.000030488 179.02389999999997 AuxInfo=1/0/N:6,9,5,7,8,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:11ClClSO1C3C3C3C3C3HH/rB:;;;s3;s5;s1s6;s2s3s7;s4s5;s6;s9;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000149424 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C5H2Cl2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.02389999999997 0 1 AuxInfo=1/0/N:6,9,5,7,8,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:11ClClSO1C3C3C3C3C3HH/rB:;;;s3;s5;s1s6;s2s3s7;s4s5;s6;s9;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22400.inp" -scrdir="/scratch/" chk=000149424-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 000149424 1 2 3 4 5 6 7 8 9 10 11 35 35 32 16 12 12 12 12 12 1 1 34.9688527 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 1 1 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| 0.001364 0.000442 0.008997 0.003998 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.075703e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 627.5735954781 118 260 118 45 45 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 179.02389999999997 AuxInfo=1/0/N:6,9,5,7,8,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:11ClClSO1C3C3C3C3C3HH/rB:;;;s3;s5;s1s6;s2s3s7;s4s5;s6;s9;/rC:;;;;;;;;;;; 0.000000 3.446043 0.000000 4.393724 3.100578 0.000000 5.785949 6.676453 4.048604 0.000000 4.062320 4.286038 1.821070 2.399426 0.000000 2.835995 4.078530 2.668378 3.011199 1.395816 0.000000 1.793697 2.838731 2.652522 4.404400 2.358714 1.428384 0.000000 2.811022 1.773522 1.791901 4.914726 2.541021 2.363075 1.392939 0.000000 5.395055 5.686070 2.861678 1.262606 1.466358 2.572042 3.779284 3.977621 0.000000 3.080916 5.044058 3.720952 2.849563 2.183704 1.091799 2.235280 3.395474 2.890104 0.000000 6.255957 5.993610 2.930815 2.077878 2.194008 3.510865 4.538403 4.424330 1.117531 3.972247 0.000000 C5H2Cl2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 179.02389999999997 AuxInfo=1/0/N:6,9,5,7,8,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:11ClClSO1C3C3C3C3C3HH/rB:;;;s3;s5;s1s6;s2s3s7;s4s5;s6;s9;/rC:;;;;;;;;;;; 1.5140366 0.6664151 0.4627375 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= 2485 NPrTT= 11820 LenC2= 2205 LenP2D= 7266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.10D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 114 114 114 114 114 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1584.27337115817 -1583.23232905434 1.041042103835 -1584.13399813032 -0.901669075983 -1584.44631721425 -0.312319083926 -1584.47600779737 -0.029690583119 -1584.49772344592 -0.021715648551 -1584.50214040908 -0.004416963168 -1584.50366835202 -0.001527942939 -1584.50373004883 -0.000061696810 -1584.50373950669 -0.000009457857 -1584.50392050128 -0.000180994588 -1584.50392038569 0.000000115589 -1584.50392017294 0.000000212748 -1584.50392063368 -0.000000460742 -1584.50392067702 -0.000000043337 -1584.50392067949 -0.000000002466 -1584.50392067966 -0.000000000178 -1584.50392067969 -0.000000000027 -1584.50392067969 0.000000000002 -1584.50392068 19 1.579709854692e+03 -5.008306625348e+03 1.216519254498e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25652895. IVT= 61948 IEndB= 61948 NGot= 402653184 MDV= 377940506 LenX= 377940506 LenY= 377926141 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= 7021 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 402652952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25614834. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 9.13D-15 2.78D-09 XBig12= 5.60D+02 1.98D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 9.13D-15 2.78D-09 XBig12= 1.91D+02 3.39D+00. 33 vectors produced by pass 2 Test12= 9.13D-15 2.78D-09 XBig12= 1.54D+00 2.57D-01. 33 vectors produced by pass 3 Test12= 9.13D-15 2.78D-09 XBig12= 5.52D-03 9.95D-03. 33 vectors produced by pass 4 Test12= 9.13D-15 2.78D-09 XBig12= 5.29D-06 3.98D-04. 11 vectors produced by pass 5 Test12= 9.13D-15 2.78D-09 XBig12= 1.60D-09 4.84D-06. 2 vectors produced by pass 6 Test12= 9.13D-15 2.78D-09 XBig12= 4.64D-13 7.93D-08. 1 vectors produced by pass 7 Test12= 9.13D-15 2.78D-09 XBig12= 3.67D-16 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 179 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.971 3.641 99.111 0.003 0.000 32.121 352.623 29.225 225.062 0.012 0.003 44.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT205.900S 2017-07-30T16:25:17.000+02:00 -100.75563 -100.73725 -88.16854 -18.78218 -10.02537 -10.01196 -10.00588 -9.97637 -9.96158 -9.23416 -9.21602 -7.76967 -7.06071 -7.04580 -7.04532 -7.04247 -7.02766 -7.02728 -5.79181 -5.78699 -5.78080 -0.97172 -0.87957 -0.82002 -0.80873 -0.71183 -0.69999 -0.61209 -0.53626 -0.51949 -0.47774 -0.43891 -0.42239 -0.41077 -0.40564 -0.38418 -0.36961 -0.35611 -0.33167 -0.31525 -0.31229 -0.29758 -0.26272 -0.23969 -0.22932 -0.13286 -0.06741 -0.06245 -0.05382 -0.02606 0.00715 0.05625 0.10967 0.11745 0.14967 0.17881 0.21008 0.24238 0.25066 0.27027 0.28414 0.29812 0.32998 0.33730 0.34777 0.36805 0.37860 0.38814 0.39904 0.41422 0.42860 0.47904 0.49381 0.51111 0.52065 0.53846 0.57941 0.60677 0.63717 0.64055 0.68085 0.68828 0.70401 0.71638 0.74528 0.74565 0.79191 0.84911 0.85883 0.91347 0.93048 0.98839 1.04060 1.13395 1.15312 1.27608 1.62397 5.04063 5.06354 5.18282 5.81973 5.82243 5.85056 5.85426 5.87907 5.89894 7.40777 8.75497 8.86417 22.23219 22.40273 22.52074 22.57301 22.68349 41.49300 191.67776 217.65499 217.77951 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl S O C C C C C H H 0.011459 0.083223 0.347923 -0.185309 -0.118648 -0.157869 0.143074 -0.492010 -0.114915 0.306531 0.176541 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl S O C C C C C 0.011459 0.083223 0.347923 -0.185309 -0.118648 0.148662 0.143074 -0.492010 0.061626 0.00000 -4.97862119e-01 -6.93914021e-01 -1.16022957e-04 1.50971213e+02 3.64125238e+00 9.91105108e+01 2.78762095e-03 -3.01246766e-04 3.21207932e+01 0.0018 0.0020 0.0024 4.5262 5.0304 8.7479 86.3650 134.9397 160.5651 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 86.3581 134.9375 160.5640 162.8709 199.6745 293.3930 296.6782 374.6556 388.6936 472.0455 477.2456 584.6529 604.7696 747.2712 836.2714 874.4527 968.0012 973.3474 1097.5019 1150.9075 1331.7422 1386.1904 1439.0709 1532.5391 1585.9118 2899.0747 3198.5067 19.7344 12.7314 7.0485 26.7616 3.2253 6.3487 14.9769 10.0271 27.2872 11.8566 5.7754 4.4651 10.0307 5.8277 8.5275 1.3754 1.7114 11.7922 4.2562 1.4895 5.7813 1.3438 10.4977 7.4303 6.5276 1.0855 1.0960 0.0867 0.1366 0.1071 0.4183 0.0758 0.3220 0.7767 0.8293 2.4290 1.5566 0.7750 0.8992 2.1615 1.9174 3.5137 0.6197 0.9448 6.5823 3.0205 1.1625 6.0411 1.5213 12.8088 10.2821 9.6730 5.3753 6.6064 2.7417 4.8422 0.0501 0.3074 13.9642 0.0069 1.7996 2.4373 0.8872 28.9441 17.8279 5.4721 5.8022 48.6512 25.5771 20.0829 4.0867 40.6760 58.1654 8.2847 101.0402 45.2900 256.0095 41.8851 195.4670 90.2124 4.9861 17 17 16 8 6 6 6 6 6 1 1 0.00 0.00 -0.09 0.00 0.00 0.40 0.00 0.00 -0.38 0.00 0.00 0.67 0.00 0.00 -0.27 0.00 0.00 -0.22 0.00 0.00 -0.17 0.00 0.00 -0.13 0.00 0.00 0.04 0.00 0.00 -0.14 0.00 0.00 -0.23 0.28 0.09 0.00 -0.09 0.01 0.00 -0.05 -0.18 0.00 -0.39 0.49 0.00 0.00 -0.21 0.00 0.04 -0.20 0.00 0.04 -0.12 0.00 -0.04 -0.10 0.00 0.02 0.17 0.00 0.10 -0.23 0.00 0.41 0.33 0.00 0.00 0.00 0.19 0.00 0.00 -0.06 0.00 0.00 0.16 0.00 0.00 0.08 0.00 0.00 -0.21 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