Gaussian 09 GINC-KIMIK2029 CBGUSER 000298100 EM64L-G09RevD.01 20-Apr-2018 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 259.0687999999999 0 1 AuxInfo=1/0/N:11,14,13,15,9,10,12,8,2,1,7,6,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:21ClClSO1O1NNCC3C3CC3C3C3C3HHHHHH/rB:;;;;s1;s2;s6;s3s8;s4s7s8;s8;s5s6s7;s9;s13;s3s14;s11;s11;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31813.inp" -scrdir="/scratch/" chk=000298100.chk nprocshared=4 mem=7GB #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 000298100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 32 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R20 R21 R22 1 2 3 3 4 5 6 6 7 7 8 8 8 9 11 11 11 13 13 14 14 15 6 7 9 15 10 12 8 12 10 12 9 10 11 13 16 17 18 14 19 15 20 21 1.706 1.6863 1.7403 1.7363 1.1936 1.1935 1.5219 1.4527 1.4291 1.4406 1.4838 1.5748 1.5219 1.3663 1.1002 1.0997 1.1002 1.4435 1.0831 1.3625 1.0829 1.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 A33 A34 A35 A36 A37 9 1 1 8 2 2 10 6 6 6 9 9 10 3 3 8 4 4 7 8 8 8 16 16 17 5 5 6 9 9 14 13 13 15 3 3 14 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 8 12 12 10 12 12 9 10 11 10 11 11 8 13 13 7 8 8 16 17 18 17 18 18 6 7 7 14 19 19 15 20 20 14 21 21 92.935 116.2904 114.2965 111.0964 123.0645 121.4607 115.1585 113.3101 102.1716 108.2263 109.3626 113.341 109.8334 120.2078 110.2932 129.499 124.8581 130.434 104.705 112.0476 111.3025 111.061 106.5269 107.9401 107.7337 128.4599 127.2822 104.1002 112.9788 125.2145 121.8066 113.5133 121.5696 124.9172 110.2748 121.2733 128.4512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 15 15 9 9 1 1 1 12 12 12 1 1 8 8 2 2 12 12 2 2 10 10 6 6 10 10 11 11 6 6 9 9 11 11 6 6 6 9 9 9 10 10 10 3 3 8 8 9 9 19 19 13 13 20 20 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 9 9 15 15 8 8 8 8 8 8 12 12 12 12 10 10 10 10 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 8 13 14 21 9 10 11 9 10 11 5 7 5 7 4 8 4 8 5 6 5 6 3 13 3 13 3 13 4 7 4 7 4 7 16 17 18 16 17 18 16 17 18 14 19 14 19 15 20 15 20 3 21 3 21 -179.3543 0.6747 -0.5027 179.7806 32.6439 150.1763 -93.9463 -100.3947 17.1377 133.0151 35.3323 -149.0167 169.3627 -14.9863 -2.8865 177.6876 -176.5046 4.0695 8.4711 -167.2491 -177.7986 6.4812 110.2586 -69.7766 -2.9926 176.9722 -125.9029 54.0619 168.3496 -12.2693 -71.3274 108.0537 53.6454 -126.9735 -52.9423 66.2233 -173.7442 -179.5146 -60.3489 59.6836 57.8354 177.0011 -62.9664 -0.6695 179.3761 179.3629 -0.5915 0.3053 -179.6635 -179.7385 0.2927 0.2116 179.9023 -179.8209 -0.1301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 126 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 21 21 21 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= 6555 NPrTT= 32208 LenC2= 5864 LenP2D= 18938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.68D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00244 0.00424 0.00702 0.01106 0.01221 0.01390 0.01811 0.02019 0.02271 0.02371 0.02916 0.03820 0.04273 0.05425 0.05755 0.05791 0.07012 0.08689 0.11642 0.14422 0.15350 0.15907 0.16004 0.16028 0.16072 0.16925 0.18923 0.21130 0.21969 0.22305 0.23361 0.24325 0.24562 0.25034 0.25392 0.25869 0.29647 0.29908 0.30536 0.31391 0.33591 0.33641 0.33682 0.33883 0.34388 0.35642 0.35732 0.36232 0.36630 0.38249 0.38280 0.40113 0.48528 0.52085 0.94125 1.07993 RFO step: Lambda=-1.76015365D-07. 1 2 3 0.00158348 0.00000180 0.00000000 0.00000284 0.00000261 0.00000261 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.43733 3.40411 3.42147 3.38325 2.34657 2.33981 2.81078 2.64766 2.62995 2.75656 2.84309 3.02109 2.92816 2.62329 2.08494 2.08287 2.08271 2.72273 2.06369 2.61902 2.06404 2.05724 1.57040 2.10744 2.07241 2.01463 2.16498 2.09938 2.01652 1.95340 1.74949 1.97023 1.94181 1.97154 1.86293 2.09380 1.93807 2.24868 2.26157 2.19071 1.83020 1.92483 1.91776 1.91555 1.90315 1.89215 1.91013 2.28147 2.21061 1.79084 1.98436 2.15035 2.14843 1.97657 2.15741 2.14921 1.95535 2.07498 2.25267 3.07541 0.00508 -0.00130 3.12172 1.31639 -2.90690 -0.93123 -2.27078 -0.21089 1.76478 -0.27311 2.89240 -2.97857 0.18694 0.06429 -3.11644 3.13299 -0.04775 -0.12429 2.99470 3.08724 -0.07695 0.54357 -2.68344 -1.39780 1.65837 2.79050 -0.43651 -3.03537 0.14329 -0.96694 2.21172 1.19113 -1.91339 -0.86124 1.23723 -2.94471 -3.09944 -1.00097 1.10027 1.04419 -3.14053 -1.03928 -0.00763 3.12378 -3.06995 0.06146 0.00684 -3.13257 -3.12459 0.01919 -0.00271 -3.12335 3.13670 0.01607 0.00005 -0.00001 0.00012 -0.00004 -0.00008 -0.00014 -0.00007 -0.00007 -0.00002 0.00003 0.00000 0.00005 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00004 0.00000 0.00000 -0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00005 -0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00015 0.00010 0.00013 -0.00003 -0.00004 -0.00006 -0.00024 -0.00017 -0.00012 0.00006 -0.00023 0.00005 0.00007 -0.00010 -0.00001 -0.00004 0.00000 -0.00001 0.00002 -0.00005 -0.00002 -0.00002 -0.00004 -0.00071 -0.00030 -0.00013 0.00001 -0.00002 0.00000 -0.00013 0.00000 0.00006 0.00001 0.00000 0.00007 -0.00010 0.00000 0.00009 0.00015 0.00002 -0.00017 0.00001 -0.00011 0.00002 0.00002 0.00004 0.00003 0.00005 0.00001 -0.00007 0.00000 -0.00005 0.00005 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00005 -0.00012 -0.00010 0.00109 0.00105 0.00115 -0.00161 -0.00165 -0.00155 -0.00143 -0.00122 0.00132 0.00153 -0.00053 -0.00040 -0.00037 -0.00024 -0.00038 -0.00057 -0.00053 -0.00073 -0.00174 -0.00182 -0.00167 -0.00174 -0.00176 -0.00184 0.00118 0.00105 0.00104 0.00091 0.00108 0.00096 -0.00033 -0.00037 -0.00039 -0.00020 -0.00025 -0.00027 -0.00026 -0.00031 -0.00033 0.00004 0.00022 0.00012 0.00030 -0.00014 -0.00001 -0.00032 -0.00019 0.00017 0.00015 0.00004 0.00002 0.00046 -0.00003 0.00039 -0.00014 -0.00009 -0.00013 0.00005 0.00027 0.00012 -0.00008 0.00009 0.00021 0.00016 0.00010 0.00002 0.00002 -0.00004 -0.00005 0.00004 0.00009 0.00002 0.00002 -0.00013 -0.00014 -0.00029 -0.00022 -0.00013 0.00010 0.00003 0.00019 0.00001 -0.00011 0.00002 -0.00006 -0.00005 0.00006 -0.00003 -0.00010 -0.00009 0.00019 -0.00011 0.00020 -0.00032 -0.00001 0.00018 0.00008 -0.00011 -0.00007 0.00005 0.00002 0.00004 0.00002 -0.00005 -0.00011 -0.00005 0.00016 0.00022 -0.00001 -0.00021 -0.00054 0.00046 -0.00032 -0.00033 0.00034 0.00045 0.00035 -0.00127 -0.00116 -0.00126 -0.00047 -0.00037 0.00107 0.00117 0.00004 -0.00007 0.00008 -0.00002 -0.00054 -0.00064 -0.00058 -0.00067 0.00055 -0.00064 0.00041 -0.00078 0.00050 -0.00069 0.00056 0.00067 0.00080 0.00090 0.00070 0.00081 -0.00034 -0.00021 -0.00056 -0.00046 -0.00032 -0.00067 -0.00041 -0.00027 -0.00062 -0.00049 0.00002 0.00061 0.00112 0.00026 0.00005 -0.00026 -0.00047 0.00011 0.00012 0.00031 0.00032 0.00061 0.00008 0.00051 -0.00017 -0.00013 -0.00019 -0.00019 0.00010 0.00000 -0.00002 -0.00015 0.00027 0.00022 0.00001 0.00001 -0.00002 -0.00004 -0.00006 0.00006 0.00003 0.00000 0.00000 -0.00017 -0.00084 -0.00059 -0.00034 -0.00011 0.00009 0.00004 0.00006 0.00001 -0.00005 0.00003 -0.00006 0.00002 -0.00004 -0.00003 -0.00001 0.00006 0.00021 -0.00027 0.00020 -0.00044 0.00001 0.00020 0.00012 -0.00008 -0.00001 0.00007 -0.00006 0.00004 -0.00003 0.00000 -0.00009 -0.00005 0.00014 0.00024 -0.00002 -0.00022 -0.00055 0.00050 -0.00044 -0.00043 0.00143 0.00149 0.00150 -0.00288 -0.00282 -0.00281 -0.00190 -0.00160 0.00239 0.00270 -0.00050 -0.00047 -0.00029 -0.00026 -0.00092 -0.00121 -0.00111 -0.00140 -0.00119 -0.00246 -0.00125 -0.00252 -0.00126 -0.00253 0.00174 0.00172 0.00183 0.00180 0.00179 0.00176 -0.00067 -0.00058 -0.00095 -0.00066 -0.00057 -0.00094 -0.00067 -0.00058 -0.00095 -0.00045 0.00024 0.00073 0.00142 0.00012 0.00004 -0.00058 -0.00066 0.00028 0.00026 0.00036 0.00034 3.43794 3.40419 3.42198 3.38308 2.34644 2.33962 2.81059 2.64775 2.62995 2.75654 2.84294 3.02136 2.92839 2.62330 2.08495 2.08285 2.08267 2.72267 2.06375 2.61905 2.06404 2.05724 1.57024 2.10660 2.07182 2.01429 2.16487 2.09947 2.01655 1.95347 1.74950 1.97018 1.94183 1.97148 1.86295 2.09376 1.93804 2.24867 2.26163 2.19093 1.82993 1.92503 1.91732 1.91556 1.90334 1.89226 1.91005 2.28145 2.21068 1.79079 1.98440 2.15031 2.14843 1.97648 2.15735 2.14935 1.95559 2.07496 2.25246 3.07486 0.00558 -0.00174 3.12128 1.31782 -2.90541 -0.92973 -2.27366 -0.21371 1.76197 -0.27501 2.89080 -2.97618 0.18963 0.06380 -3.11691 3.13270 -0.04801 -0.12521 2.99349 3.08613 -0.07835 0.54238 -2.68590 -1.39905 1.65585 2.78924 -0.43904 -3.03363 0.14501 -0.96511 2.21352 1.19292 -1.91163 -0.86191 1.23665 -2.94565 -3.10011 -1.00154 1.09934 1.04351 -3.14111 -1.04023 -0.00808 3.12402 -3.06922 0.06289 0.00695 -3.13253 -3.12517 0.01853 -0.00243 -3.12309 3.13706 0.01641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000027 0.006903 0.001583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.595581e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 4 5 6 6 7 7 8 8 8 9 11 11 11 13 13 14 14 15 6 7 9 15 10 12 8 12 10 12 9 10 11 13 16 17 18 14 19 15 20 21 1.819 1.8014 1.8106 1.7903 1.2417 1.2382 1.4874 1.4011 1.3917 1.4587 1.5045 1.5987 1.5495 1.3882 1.1033 1.1022 1.1021 1.4408 1.0921 1.3859 1.0922 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A32 A33 A34 A35 A36 A37 9 1 1 8 2 2 10 6 6 6 9 9 10 3 3 8 4 4 7 8 8 8 16 16 17 5 5 6 9 9 14 13 13 15 3 3 14 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 8 12 12 10 12 12 9 10 11 10 11 11 8 13 13 7 8 8 16 17 18 17 18 18 6 7 7 14 19 19 15 20 20 14 21 21 89.9775 120.7474 118.7405 115.4298 124.0444 120.2858 115.538 111.9217 100.2386 112.886 111.2573 112.9609 106.7379 119.9659 111.0431 128.8399 129.5783 125.5185 104.863 110.2848 109.8794 109.7528 109.0422 108.4119 109.4424 130.7184 126.6587 102.6078 113.6954 123.2057 123.0962 113.249 123.6103 123.1405 112.0334 118.8877 129.0686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 15 15 9 9 1 1 1 12 12 12 1 1 8 8 2 2 12 12 2 2 10 10 6 6 10 10 11 11 6 6 9 9 11 11 6 6 6 9 9 9 10 10 10 3 3 8 8 9 9 19 19 13 13 20 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 9 9 15 15 8 8 8 8 8 8 12 12 12 12 10 10 10 10 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 8 13 14 21 9 10 11 9 10 11 5 7 5 7 4 8 4 8 5 6 5 6 3 13 3 13 3 13 4 7 4 7 4 7 16 17 18 16 17 18 16 17 18 14 19 14 19 15 20 15 20 3 21 3 176.2082 0.2911 -0.0742 178.8611 75.4235 -166.5534 -53.3556 -130.1062 -12.0831 101.1147 -15.6482 165.7221 -170.6596 10.7107 3.6838 -178.559 179.5071 -2.7356 -7.1215 171.5838 176.886 -4.4087 31.1442 -153.75 -80.088 95.0179 159.8838 -25.0104 -173.9137 8.2101 -55.4016 126.7222 68.2469 -109.6294 -49.3454 70.888 -168.7193 -177.5851 -57.3516 63.0411 59.8275 -179.9391 -59.5464 -0.4374 178.9794 -175.8952 3.5216 0.3917 -179.4829 -179.0258 1.0996 -0.1554 -178.9548 179.7198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 259.0687999999999 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0.16364 0.06617 1.17449 0.81389 0.78912 0.23411 0.82834 0.89568 0.78016 0.08792 0.08962 0.10272 1.17420 0.81425 0.72714 0.69539 0.94722 0.94596 0.83657 0.22598 0.22074 0.09982 1.17443 0.81437 0.79300 0.07934 0.85358 0.84770 0.81310 0.08860 0.07859 0.11427 1.17435 0.81407 0.75233 0.50472 0.87973 0.87110 0.88162 0.02416 0.18544 0.19406 1.17438 0.81418 0.75807 0.44762 0.92341 0.85446 0.85094 0.15879 0.10763 0.06296 1.17434 0.81416 0.75973 0.61806 0.84410 0.88092 0.92077 0.09704 0.19029 0.22382 0.50906 0.24631 0.51026 0.25520 0.50674 0.23979 0.51605 0.20532 0.51534 0.23015 0.50955 0.21008 -3.4969 -0.0599 -1.2484 3.7136 -100.1507 -117.0898 -101.2795 7.2753 -3.7565 5.4829 6.0227 -10.9165 4.8938 7.2753 -3.7565 5.4829 -47.7516 -17.2005 -26.2402 -25.4853 15.3155 6.3853 -12.5656 9.7665 -4.6187 -1.0380 -2477.2171 -1359.2581 -747.1255 61.6671 -89.1943 -13.2991 -90.4047 -42.0517 -100.5231 -674.3658 -534.5534 -344.9404 27.9508 -10.1553 -14.8237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.0687999999999 AuxInfo=1/0/N:11,14,13,15,9,10,12,8,2,1,7,6,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:21ClClSO1O1NNCC3C3CC3C3C3C3HHHHHH/rB:;;;;s1;s2;s6;s3s8;s4s7s8;s8;s5s6s7;s9;s13;s3s14;s11;s11;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.586938 0.000000 3.896022 5.509339 0.000000 5.286249 3.236877 4.175398 0.000000 3.170073 3.160664 4.870688 4.745607 0.000000 1.818954 3.954991 3.073383 3.575696 2.399886 0.000000 3.962315 1.801377 4.094570 2.383468 2.411972 2.232278 0.000000 2.878779 4.138177 2.874513 2.530690 3.644324 1.487402 2.373621 0.000000 3.488299 5.151781 1.810564 3.096712 4.734738 2.479270 3.505223 1.504496 0.000000 4.123220 2.826450 3.578616 1.241750 3.589263 2.369283 1.391708 1.598690 2.561909 0.000000 3.307252 4.982488 4.216486 3.124813 4.480857 2.531007 3.334903 1.549516 2.546244 2.526587 0.000000 2.778935 2.832516 3.958790 3.615732 1.238176 1.401080 1.458709 2.442361 3.584800 2.411445 3.402979 0.000000 4.564876 6.259955 2.647674 3.650451 6.088870 3.786370 4.688848 2.609634 1.388187 3.521520 3.047372 4.915924 0.000000 5.435376 7.192903 2.643443 4.694900 7.012908 4.788267 5.720200 3.830219 2.368665 4.636029 4.461711 5.903103 1.440807 0.000000 5.249261 6.973154 1.790340 4.991858 6.615583 4.615251 5.584971 4.015134 2.545763 4.750691 5.023098 5.628387 2.360749 1.385925 0.000000 3.446643 4.675124 5.028832 3.414681 4.132440 2.720915 3.194722 2.191723 3.492802 2.746981 1.103301 3.218615 4.130423 5.540128 6.022281 0.000000 3.026524 5.944488 4.369951 4.147322 4.963945 2.878517 4.226104 2.185718 2.783951 3.504123 1.102206 3.990510 3.099306 4.416197 5.023927 1.796009 0.000000 4.375497 5.313604 4.616266 2.869784 5.372482 3.463200 3.829611 2.184030 2.826074 2.736032 1.102121 4.235626 2.900339 4.332109 5.124368 1.788872 1.799505 0.000000 5.010988 6.599862 3.705192 3.734685 6.576967 4.278845 5.051650 2.941825 2.186345 3.780695 2.823808 5.378313 1.092059 2.233129 3.386173 3.891247 2.851534 2.357942 0.000000 6.400604 8.163545 3.697782 5.478904 8.087760 5.832825 6.725677 4.802524 3.396009 5.568710 5.238127 6.963353 2.238558 1.092242 2.183785 6.334555 5.122058 4.956753 2.641786 0.000000 6.044773 7.743807 2.504715 5.932650 7.361627 5.509288 6.457537 5.044195 3.605461 5.712862 6.099470 6.459791 3.417302 2.237798 1.088642 7.086768 6.067473 6.211836 4.400401 2.670103 0.000000 0.6101229 0.3439743 0.2824202 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= 182 182 182 182 182 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 6555 NPrTT= 32208 LenC2= 5801 LenP2D= 18634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.41D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1885.04706592645 -1883.88490344726 1.162162479188 -1884.84694348244 -0.962040035176 -1885.47167993791 -0.624736455468 -1885.48864851795 -0.016968580045 -1885.50960167698 -0.020953159028 -1885.51152757634 -0.001925899363 -1885.51238779982 -0.000860223482 -1885.51245305194 -0.000065252122 -1885.51247505061 -0.000021998667 -1885.51248045185 -0.000005401236 -1885.51263652609 -0.000156074240 -1885.51263678759 -0.000000261499 -1885.51263667303 0.000000114553 -1885.51263695689 -0.000000283856 -1885.51263697488 -0.000000017995 -1885.51263697639 -0.000000001509 -1885.51263697647 -0.000000000078 -1885.51263697648 -0.000000000005 -1885.51263697653 -0.000000000050 -1885.51263698 20 1.880502639219e+03 -7.251008927300e+03 2.087947565525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626256. IVT= 124612 IEndB= 124612 NGot= 939524096 MDV= 788167349 LenX= 788167349 LenY= 788132312 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37579129e+00 -2.35637614e-02 -4.91160700e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 16 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.022288814 -0.056091579 0.003273409 0.037971738 0.022007080 0.023485340 0.017771950 0.033549108 0.028935592 -0.007676268 0.076016250 -0.013772584 0.039515456 -0.048133834 0.035234125 0.031959121 0.048127699 0.013250234 -0.042304044 -0.022286209 -0.029642304 0.015080795 0.005331364 -0.006514426 0.003307288 -0.000272704 -0.007235769 0.017359682 -0.081632792 0.014451382 -0.002520372 0.003426716 -0.014363204 -0.041641556 0.045956975 -0.042875144 -0.024024080 -0.007927633 -0.001660860 -0.004709177 -0.020096123 -0.019439774 -0.009025570 0.003077066 0.009660245 0.003473000 -0.000149485 0.002093913 -0.002831990 -0.002531423 0.001424988 -0.001312310 0.001976656 0.001478504 0.000534758 -0.002872069 -0.004421690 -0.006418989 -0.001561062 0.001564604 -0.002220618 0.004085999 0.005073420 0.081632792 0.025657375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1885.54858129719 -1885.54860496756 -0.000023670370 -1885.54860255416 0.000002413398 -1885.54860551912 -0.000002964963 -1885.54860554711 -0.000000027984 -1885.54860560541 -0.000000058305 -1885.54860560664 -0.000000001226 -1885.54860560682 -0.000000000185 -1885.54860560684 -0.000000000019 -1885.54860560686 -0.000000000018 -1885.54860561 10 1.879359809670e+03 -7.161429498013e+03 2.043948316170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626256. IVT= 124612 IEndB= 124612 NGot= 939524096 MDV= 788167349 LenX= 788167349 LenY= 788132312 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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 V V V V V V V V V V V V -100.759417 -100.755084 -88.137015 -18.795645 -18.785423 -14.118941 -14.105754 -10.075470 -10.057242 -10.023943 -9.961861 -9.949003 -9.933930 -9.930730 -9.930487 -9.235681 -9.231575 -7.738392 -7.065940 -7.061340 -7.045897 -7.045676 -7.042233 -7.041633 -5.760283 -5.755373 -5.750123 -1.026553 -1.001452 -0.943741 -0.896305 -0.828704 -0.799500 -0.760926 -0.733611 -0.693911 -0.674155 -0.642740 -0.596381 -0.566503 -0.538504 -0.518043 -0.491113 -0.479509 -0.456792 -0.449844 -0.428367 -0.414727 -0.403619 -0.400832 -0.398015 -0.378460 -0.372108 -0.367965 -0.358653 -0.349944 -0.333899 -0.324199 -0.318318 -0.309139 -0.303499 -0.277842 -0.262729 -0.254786 -0.246191 -0.241400 -0.229275 -0.144284 -0.114991 -0.087180 -0.070202 -0.024553 -0.016154 0.002665 0.025761 0.067373 0.081808 0.084584 0.103149 0.111507 0.122850 0.139141 0.139790 0.142200 0.153128 0.169844 0.190932 0.207511 0.223545 0.232458 0.238326 0.243174 0.256120 0.264172 0.277680 0.283757 0.287629 0.307363 0.319586 0.323036 0.328349 0.342550 0.357857 0.365710 0.376683 0.387006 0.403056 0.406760 0.426212 0.437679 0.458154 0.463374 0.481548 0.486364 0.512753 0.520363 0.521269 0.531271 0.535892 0.554857 0.572829 0.590489 0.597542 0.613777 0.627574 0.648728 0.669040 0.675804 0.682309 0.701435 0.710284 0.738437 0.770126 0.777269 0.782588 0.790976 0.810194 0.854636 0.858722 0.867803 0.875397 0.881114 0.913520 0.942954 0.950937 1.004559 1.025650 1.063412 1.081043 1.117295 1.129865 1.153831 1.177252 1.242165 1.368270 1.396362 1.448088 1.625724 1.684156 5.080694 5.105562 5.229198 5.819298 5.837161 5.840503 5.864434 5.880285 5.892927 7.430556 8.538599 8.619122 22.298214 22.363618 22.428114 22.488830 22.577065 22.585533 22.647918 22.715754 31.388959 31.461399 41.499957 41.513547 191.693865 217.397057 217.487449 137.017419 137.017392 121.095906 29.116662 29.117039 22.045183 22.046419 15.958412 15.955861 15.958478 15.954206 15.955500 15.955006 15.956082 15.955431 21.401455 21.401157 18.392316 20.477812 20.478166 20.502803 20.503286 20.501849 20.502878 17.454253 17.460588 17.470281 2.255217 2.653144 2.331428 2.302609 1.751321 2.745016 2.148414 2.711252 2.009925 1.610202 1.802140 1.776805 2.002520 1.643885 1.495773 1.371742 1.732472 1.574435 2.219387 1.453945 2.265567 1.623112 2.068703 1.631690 1.470111 1.332214 1.446854 1.567978 1.264540 2.050889 2.108045 2.183121 2.442485 2.473550 2.334361 2.354700 2.452335 1.646168 2.312758 1.407254 3.055535 3.126999 2.233243 1.802442 2.327342 2.091807 1.596804 2.188496 1.622324 1.680781 2.197152 1.622757 1.387356 1.494283 1.503515 1.380157 1.480779 1.637863 1.783284 1.854983 1.417428 2.116223 1.305332 1.637620 1.522038 1.504239 1.575164 1.498154 1.485654 1.700747 1.598580 2.384436 2.327588 1.669075 1.936538 1.456034 1.645209 2.279717 2.190031 1.982155 2.015026 2.244925 2.631347 3.075244 2.345728 2.122035 2.644145 2.998615 2.585975 2.820023 2.761974 2.450070 2.359134 2.341526 2.136745 2.793255 2.475235 2.313128 3.090873 2.749093 3.004074 2.625887 2.809302 2.858163 2.606347 2.555650 2.884013 2.686945 3.002907 2.948985 2.897884 3.043358 2.801836 2.997288 2.973706 3.079548 2.987689 2.988087 3.237066 3.114416 3.057265 2.676959 2.890849 2.675388 3.518814 2.753201 2.844716 3.170651 3.536371 4.303696 5.117365 5.167883 13.840597 13.890325 13.877656 16.504701 16.509780 16.523339 16.522262 16.546269 16.503733 29.800152 34.716508 34.748278 57.403444 57.399823 57.399882 57.401633 57.410488 57.396194 57.394043 57.388301 80.069516 80.071553 105.845658 105.842249 495.296929 561.635811 561.734264 1.879359809670D+03 PT2648.400S 2018-04-20T23:45:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl S O O N N C C C C C C C C H H H H H H 0.201449 0.279992 0.330120 -0.117141 -0.130215 -0.489213 -0.592394 0.220194 -0.151353 0.203961 -0.687282 0.343010 -0.281593 -0.152443 -0.523235 0.244623 0.234537 0.253471 0.278633 0.254510 0.280368 0.00000 -14.11894 -14.10575 -10.07547 -10.05724 -10.02394 -9.96186 -9.94900 -9.93393 -9.93073 -9.93049 -9.23568 -9.23158 -7.73839 -7.06594 -7.06134 -7.04590 -7.04568 -7.04223 -7.04163 -5.76028 -5.75537 -5.75012 -1.02655 -1.00145 -0.94374 -0.89630 -0.82870 -0.79950 -0.76093 -0.73361 -0.69391 -0.67416 -0.64274 -0.59638 -0.56650 -0.53850 -0.51804 -0.49111 -0.47951 -0.45679 -0.44984 -0.42837 -0.41473 -0.40362 -0.40083 -0.39802 -0.37846 -0.37211 -0.36797 -0.35865 -0.34994 -0.33390 -0.32420 -0.31832 -0.30914 -0.30350 -0.27784 -0.26273 -0.25479 -0.24619 -0.24140 -0.22927 -0.14428 -0.11499 -0.08718 -0.07020 -0.02455 -0.01615 0.00267 0.02576 0.06737 0.08181 0.08458 0.10315 0.11151 0.12285 0.13914 0.13979 0.14220 0.15313 0.16984 0.19093 0.20751 0.22354 0.23246 0.23833 0.24317 0.25612 0.26417 0.27768 0.28376 0.28763 0.30736 0.31959 0.32304 0.32835 0.34255 0.35786 0.36571 0.37668 0.38701 0.40306 0.40676 0.42621 0.43768 0.45815 0.46337 0.48155 0.48636 0.51275 0.52036 0.52127 0.53127 0.53589 0.55486 0.57283 0.59049 0.59754 0.61378 0.62757 0.64873 0.66904 0.67580 0.68231 0.70143 0.71028 0.73844 0.77013 0.77727 0.78259 0.79098 0.81019 0.85464 0.85872 0.86780 0.87540 0.88111 0.91352 0.94295 0.95094 1.00456 1.02565 1.06341 1.08104 1.11729 1.12987 1.15383 1.17725 1.24217 1.36827 1.39636 1.44809 1.62572 1.68416 5.08069 5.10556 5.22920 5.81930 5.83716 5.84050 5.86443 5.88028 5.89293 7.43056 8.53860 8.61912 22.29821 22.36362 22.42811 22.48883 22.57706 22.58553 22.64792 22.71575 31.38896 31.46140 41.49996 41.51355 191.69386 217.39706 217.48745 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 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74391 1.22391 0.97530 1.01083 1.11790 0.88418 1.80432 1.77580 1.80451 0.22711 0.23013 0.22737 0.94510 0.57321 0.94461 0.95452 0.41616 0.96266 0.74392 1.22389 0.97545 1.01064 1.12319 0.87534 1.78802 1.79372 1.80261 0.22882 0.22800 0.22759 0.73314 0.80971 0.91987 0.64094 0.73157 0.92270 0.74107 1.22730 0.97845 1.00664 1.09763 0.85966 1.79448 1.80556 1.79495 0.21065 0.20953 0.21081 0.65870 0.79298 0.66280 0.41405 0.80398 0.43700 1.13257 0.85908 0.98422 0.84697 1.22898 1.07348 1.06241 0.39351 0.21606 0.36184 1.13256 0.85910 0.98427 0.83969 1.10005 1.22026 1.05099 0.27331 0.36310 0.34716 1.15950 0.83072 0.82839 0.85242 0.99378 0.79922 1.17738 0.19231 0.25427 0.39760 1.15953 0.83068 0.83951 0.82397 0.93216 0.91596 1.13179 0.23652 0.21927 0.41391 1.17444 0.81375 0.73558 0.58595 0.86826 0.77630 0.89680 0.04327 -0.02303 -0.01299 1.17440 0.81394 0.73989 0.59248 0.90836 0.86335 0.80726 -0.08961 0.28582 -0.03358 1.17454 0.81402 0.79065 0.22754 0.82250 0.89404 0.76455 0.03173 0.08313 0.12651 1.17422 0.81425 0.72614 0.71416 0.94667 0.94925 0.82179 0.22677 0.22007 0.10458 1.17446 0.81441 0.79338 0.08822 0.86174 0.82559 0.81270 0.07034 0.07694 0.13147 1.17438 0.81410 0.75254 0.54025 0.88737 0.79225 0.93705 0.01673 0.20595 0.14243 1.17441 0.81421 0.75863 0.45880 0.93136 0.79875 0.88198 0.13240 0.22345 -0.04025 1.17445 0.81416 0.75958 0.63843 0.82178 0.81375 0.95491 0.08842 0.27693 0.15788 0.50777 0.24779 0.50600 0.24250 0.50692 0.24182 0.51157 0.23541 0.51033 0.23953 0.50626 0.22459 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl S O O N N C C C C C C C C H H H H H H 0.178457 0.220863 0.293758 -0.159121 -0.170481 -0.485588 -0.503297 0.141669 -0.062306 0.270793 -0.697893 0.350745 -0.263055 -0.133736 -0.500302 0.244435 0.251503 0.251258 0.253017 0.250139 0.269143 0.00000 -1.54941821e+00 -1.51293211e-01 -7.57015553e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9382 -0.3845 -1.9241 4.4000 -103.5409 -116.3724 -99.0050 4.8723 -4.0084 4.2326 2.7652 -10.0663 7.3011 4.8723 -4.0084 4.2326 -107.1283 7.3958 -28.8517 -8.8643 50.2179 -5.0085 -27.6485 11.1503 -7.7749 12.0226 -2854.4663 -1371.0038 -738.9606 -26.5380 0.5866 -64.6349 21.8750 36.7839 -21.1856 -757.4647 -574.5191 -368.9009 13.7281 36.1333 -25.1744 0 -1885.5486056 5.7E-9 5.617E-5 2.0558678,-7.4840413,5.4281735,3.6224242,-2.9801303,3.1468489 C01 [X(C8H6Cl2N2O2S1)] -1.5494182 -0.1512932 -0.7570156 @ -0.000009194 -0.000045371 -0.000026323 -0.000013112 -0.000006115 -0.000010132 -0.000042031 0.000004038 0.000152443 0.000023222 -0.000076283 0.000029192 -0.000107385 0.000066632 -0.000067372 0.000014323 0.000159923 0.000031816 -0.000024697 0.000001395 0.000012696 0.000040309 -0.000131225 0.000025486 0.000005466 -0.000026219 -0.000109214 0.000009054 0.000165337 -0.000009777 0.000023145 0.000005108 -0.000053426 0.000069699 -0.000161124 0.000024597 -0.000017272 0.000069054 0.000033374 -0.000032436 0.000002761 -0.000026367 0.000099061 -0.000029507 -0.000001906 -0.000000889 0.000004758 -0.000002196 -0.000014163 0.000007655 0.000019700 -0.000014253 -0.000009308 0.000006986 -0.000009118 -0.000010207 -0.000021107 0.000005757 0.000017983 -0.000006461 -0.000005487 -0.000009285 -0.000002007 259.0687999999999 AuxInfo=1/0/N:11,14,13,15,9,10,12,8,2,1,7,6,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:21ClClSO1O1NNCC3C3CC3C3C3C3HHHHHH/rB:;;;;s1;s2;s6;s3s8;s4s7s8;s8;s5s6s7;s9;s13;s3s14;s11;s11;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000298100 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H6Cl2N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.0687999999999 0 1 AuxInfo=1/0/N:11,14,13,15,9,10,12,8,2,1,7,6,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:21ClClSO1O1NNCC3C3CC3C3C3C3HHHHHH/rB:;;;;s1;s2;s6;s3s8;s4s7s8;s8;s5s6s7;s9;s13;s3s14;s11;s11;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32625.inp" -scrdir="/scratch/" chk=000298100-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 000298100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 32 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000535 0.000101 0.017476 0.006653 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.776811e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1352.5728145947 186 420 186 67 67 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.0687999999999 AuxInfo=1/0/N:11,14,13,15,9,10,12,8,2,1,7,6,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:21ClClSO1O1NNCC3C3CC3C3C3C3HHHHHH/rB:;;;;s1;s2;s6;s3s8;s4s7s8;s8;s5s6s7;s9;s13;s3s14;s11;s11;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.586937 0.000000 3.896021 5.509339 0.000000 5.286249 3.236876 4.175399 0.000000 3.170073 3.160663 4.870688 4.745607 0.000000 1.818954 3.954990 3.073383 3.575697 2.399886 0.000000 3.962314 1.801377 4.094570 2.383468 2.411972 2.232278 0.000000 2.878779 4.138176 2.874513 2.530690 3.644325 1.487402 2.373620 0.000000 3.488299 5.151780 1.810563 3.096712 4.734738 2.479270 3.505223 1.504496 0.000000 4.123220 2.826449 3.578616 1.241749 3.589264 2.369284 1.391709 1.598690 2.561909 0.000000 3.307252 4.982488 4.216485 3.124814 4.480858 2.531007 3.334903 1.549516 2.546244 2.526588 0.000000 2.778935 2.832515 3.958790 3.615732 1.238176 1.401080 1.458708 2.442361 3.584800 2.411446 3.402979 0.000000 4.564876 6.259955 2.647673 3.650452 6.088870 3.786370 4.688848 2.609634 1.388188 3.521520 3.047372 4.915924 0.000000 5.435376 7.192902 2.643443 4.694901 7.012909 4.788268 5.720199 3.830218 2.368665 4.636029 4.461711 5.903103 1.440806 0.000000 5.249261 6.973154 1.790340 4.991859 6.615584 4.615251 5.584971 4.015134 2.545763 4.750691 5.023098 5.628388 2.360749 1.385924 0.000000 3.446643 4.675124 5.028832 3.414682 4.132441 2.720915 3.194722 2.191724 3.492802 2.746982 1.103301 3.218616 4.130423 5.540128 6.022281 0.000000 3.026524 5.944487 4.369950 4.147322 4.963946 2.878517 4.226103 2.185718 2.783951 3.504123 1.102205 3.990510 3.099306 4.416197 5.023926 1.796008 0.000000 4.375497 5.313603 4.616266 2.869785 5.372482 3.463200 3.829611 2.184030 2.826074 2.736032 1.102121 4.235626 2.900340 4.332110 5.124369 1.788872 1.799505 0.000000 5.010988 6.599862 3.705191 3.734686 6.576968 4.278845 5.051650 2.941825 2.186345 3.780695 2.823808 5.378313 1.092059 2.233129 3.386173 3.891247 2.851534 2.357943 0.000000 6.400604 8.163544 3.697782 5.478904 8.087761 5.832825 6.725677 4.802524 3.396009 5.568709 5.238127 6.963353 2.238558 1.092242 2.183784 6.334555 5.122058 4.956753 2.641785 0.000000 6.044773 7.743807 2.504715 5.932650 7.361627 5.509289 6.457537 5.044195 3.605461 5.712861 6.099470 6.459792 3.417301 2.237798 1.088642 7.086769 6.067473 6.211837 4.400400 2.670102 0.000000 C8H6Cl2N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.0687999999999 AuxInfo=1/0/N:11,14,13,15,9,10,12,8,2,1,7,6,4,5,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:21ClClSO1O1NNCC3C3CC3C3C3C3HHHHHH/rB:;;;;s1;s2;s6;s3s8;s4s7s8;s8;s5s6s7;s9;s13;s3s14;s11;s11;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.6101231 0.3439743 0.2824202 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= 6555 NPrTT= 32208 LenC2= 5801 LenP2D= 18634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.41D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1885.06539273758 -1883.50298197869 1.562410758897 -1884.75779257644 -1.254810597756 -1885.48307446606 -0.725281889617 -1885.48346422272 -0.000389756658 -1885.48506151054 -0.001597287826 -1885.54540956831 -0.060348057764 -1885.54812657535 -0.002717007045 -1885.54855408630 -0.000427510949 -1885.54859767141 -0.000043585109 -1885.54860297197 -0.000005300560 -1885.54855303318 0.000049938793 -1885.54855281101 0.000000222170 -1885.54855291834 -0.000000107333 -1885.54855342398 -0.000000505637 -1885.54855350743 -0.000000083453 -1885.54855351403 -0.000000006600 -1885.54855351417 -0.000000000138 -1885.54855351421 -0.000000000045 -1885.54855351425 -0.000000000034 -1885.54855351 20 1.879360253318e+03 -7.161430580628e+03 2.043948959202e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626556. IVT= 124912 IEndB= 124912 NGot= 939524096 MDV= 788167049 LenX= 788167049 LenY= 788132012 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= 17391 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154508227. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.21D-14 1.52D-09 XBig12= 5.39D+02 1.38D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.21D-14 1.52D-09 XBig12= 1.23D+02 2.14D+00. 63 vectors produced by pass 2 Test12= 1.21D-14 1.52D-09 XBig12= 9.30D-01 1.33D-01. 63 vectors produced by pass 3 Test12= 1.21D-14 1.52D-09 XBig12= 1.83D-03 9.58D-03. 59 vectors produced by pass 4 Test12= 1.21D-14 1.52D-09 XBig12= 1.42D-06 1.27D-04. 16 vectors produced by pass 5 Test12= 1.21D-14 1.52D-09 XBig12= 2.39D-10 1.37D-06. 3 vectors produced by pass 6 Test12= 1.21D-14 1.52D-09 XBig12= 3.95D-14 5.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 330 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.114 3.137 135.281 -12.709 -8.048 115.924 389.914 21.175 294.730 -51.014 -44.373 243.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1101.200S 2018-04-20T23:50:21.000+02:00 -100.75942 -100.75506 -88.13700 -18.79564 -18.78542 -14.11895 -14.10574 -10.07547 -10.05724 -10.02395 -9.96185 -9.94900 -9.93392 -9.93072 -9.93049 -9.23569 -9.23155 -7.73838 -7.06594 -7.06132 -7.04590 -7.04568 -7.04221 -7.04161 -5.76027 -5.75536 -5.75011 -1.02655 -1.00145 -0.94374 -0.89630 -0.82871 -0.79950 -0.76093 -0.73361 -0.69391 -0.67415 -0.64274 -0.59638 -0.56650 -0.53850 -0.51804 -0.49111 -0.47951 -0.45679 -0.44984 -0.42837 -0.41473 -0.40362 -0.40083 -0.39801 -0.37846 -0.37211 -0.36797 -0.35865 -0.34993 -0.33389 -0.32420 -0.31831 -0.30913 -0.30349 -0.27784 -0.26273 -0.25478 -0.24618 -0.24139 -0.22927 -0.14428 -0.11499 -0.08718 -0.07019 -0.02455 -0.01614 0.00267 0.02578 0.06738 0.08182 0.08459 0.10317 0.11151 0.12285 0.13915 0.13980 0.14221 0.15315 0.16986 0.19094 0.20752 0.22354 0.23247 0.23834 0.24318 0.25615 0.26418 0.27773 0.28377 0.28760 0.30739 0.31959 0.32307 0.32835 0.34259 0.35786 0.36576 0.37670 0.38711 0.40307 0.40683 0.42623 0.43770 0.45816 0.46339 0.48161 0.48636 0.51278 0.52038 0.52125 0.53127 0.53590 0.55490 0.57283 0.59050 0.59754 0.61377 0.62755 0.64868 0.66898 0.67576 0.68226 0.70141 0.71029 0.73845 0.77014 0.77726 0.78260 0.79097 0.81019 0.85468 0.85873 0.86781 0.87538 0.88112 0.91351 0.94296 0.95091 1.00456 1.02572 1.06343 1.08105 1.11729 1.12989 1.15384 1.17728 1.24218 1.36829 1.39637 1.44809 1.62566 1.68415 5.08071 5.10558 5.22919 5.81928 5.83716 5.84051 5.86443 5.88030 5.89292 7.43056 8.53860 8.61912 22.29822 22.36362 22.42811 22.48883 22.57707 22.58554 22.64792 22.71576 31.38896 31.46141 41.49996 41.51355 191.69388 217.39707 217.48746 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl S O O N N C C C C C C C C H H H H H H 0.178465 0.220827 0.293527 -0.159135 -0.170419 -0.485624 -0.503351 0.141908 -0.062212 0.270750 -0.697933 0.350689 -0.262957 -0.133781 -0.500280 0.244442 0.251508 0.251266 0.253035 0.250137 0.269137 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 Cl Cl S O O N N C C C C C C C C 0.178465 0.220827 0.293527 -0.159135 -0.170419 -0.485624 -0.503351 0.141908 -0.062212 0.270750 0.049282 0.350689 -0.009923 0.116356 -0.231143 0.00000 -1.51922007e+00 9.15064905e-03 8.30167522e-01 1.98114371e+02 3.13695052e+00 1.35281033e+02 -1.27094477e+01 -8.04839981e+00 1.15924336e+02 -5.3016 -3.7904 -0.0026 -0.0005 -0.0005 3.6202 30.1892 39.1057 62.4562 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 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|A|A|A|A|A|A|A|A|A 30.1650 39.1005 62.4507 85.3406 112.5676 153.3506 171.6330 178.5203 199.2233 235.5490 242.2841 264.3552 294.5838 301.5358 318.3513 345.7851 456.0626 476.8623 534.9765 564.4074 602.8105 653.2193 661.2320 677.2271 692.8454 708.5518 711.1828 747.0497 817.3149 836.0445 848.2919 914.2813 952.7755 1011.5027 1056.9924 1061.9780 1080.9451 1092.4640 1110.4021 1153.5500 1195.0865 1221.3770 1252.5178 1339.8701 1382.9863 1464.1113 1470.3147 1474.0766 1549.2040 1690.8163 1735.6615 3005.6744 3109.6779 3120.4914 3177.1493 3193.9244 3238.4631 6.8937 12.1372 9.6795 17.4273 10.2313 13.7097 6.1525 7.1285 11.8263 1.6624 1.8957 4.3781 19.3782 12.5898 3.9467 10.8705 6.1975 6.1117 8.7681 3.3498 10.7639 8.5533 11.0441 7.2501 6.7692 5.7404 1.1920 4.8441 4.8067 1.8999 2.2650 1.3884 4.1506 2.4574 6.1187 1.8611 2.6728 1.1885 3.1473 8.8248 4.4361 2.4414 2.4734 2.3913 1.1839 1.4204 1.3488 1.6796 5.8076 12.8432 12.8727 1.0344 1.1011 1.1015 1.0898 1.0978 1.1006 0.0037 0.0109 0.0222 0.0748 0.0764 0.1900 0.1068 0.1339 0.2766 0.0543 0.0656 0.1803 0.9908 0.6744 0.2357 0.7658 0.7595 0.8188 1.4785 0.6287 2.3045 2.1503 2.8450 1.9591 1.9145 1.6980 0.3552 1.5928 1.8918 0.7824 0.9603 0.6838 2.2200 1.4813 4.0277 1.2367 1.8401 0.8357 2.2864 6.9187 3.7329 2.1458 2.2862 2.5294 1.3342 1.7940 1.7180 2.1503 8.2123 21.6330 22.8481 5.5057 6.2734 6.3198 6.4817 6.5979 6.8005 0.2861 0.2768 1.3247 0.8124 2.8072 0.6132 1.7834 1.8418 1.3224 1.7551 1.9497 0.4613 2.3539 2.6498 2.0811 0.6596 8.2665 11.8516 13.0551 1.0997 7.5086 116.2751 11.8141 9.4120 16.8472 1.1453 89.5611 32.0012 20.5141 1.6605 25.8564 0.3626 20.5347 7.9840 64.7815 10.0957 25.4546 2.2405 15.4355 10.9815 7.5610 18.6356 104.4908 11.2658 19.5621 16.7079 20.0182 2.3465 14.8673 502.0592 183.4697 5.4533 12.5305 3.4144 4.9815 2.6914 0.5565 17 17 16 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.03 0.01 -0.05 -0.03 -0.05 0.02 -0.06 0.28 0.04 0.01 0.04 0.15 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