Gaussian 09 GINC-KIMIK2125 CBGUSER 000029351 EM64L-G09RevD.01 3-May-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 177.61029999999994 0 1 AuxInfo=1/0/N:9,10,7,8,5,11,4,6,1,3,2/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.2,11.1/rA:17ClS1N2C3CC3C3C3C3C3C2HHHHHH/rB:;;;s3s4;s1s4;s4;s6;s7;s8s9;s2s3;s5;s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30851.inp" -scrdir="/scratch/" chk=000029351.chk nprocshared=8 mem=31GB #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 000029351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 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 0 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 (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 1 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 6 11 5 11 5 6 7 12 13 8 9 14 10 15 10 16 17 1.726 1.5927 1.4671 1.1735 1.4945 1.3951 1.3949 1.1009 1.0985 1.3949 1.3949 1.0869 1.3948 1.0871 1.3948 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 3 3 3 4 4 12 1 1 4 4 4 9 6 6 10 7 7 10 8 8 9 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 6 7 7 4 12 13 12 13 13 4 8 8 9 14 14 10 15 15 10 16 16 9 17 17 114.7701 121.6481 118.3592 119.9928 112.1638 109.3792 111.367 108.3968 110.8297 104.3624 121.3102 118.6975 119.9923 120.0024 120.902 119.0954 120.0134 120.8999 119.0868 120.0052 120.0079 119.9869 119.994 120.0178 119.9881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 2 2 11 11 3 3 13 13 -1 -2 181.0802 estimate D2E/DX2|estimate D2E/DX2 180.5528 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 11 11 11 6 6 6 7 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 14 14 6 6 15 15 7 7 16 16 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 12 13 3 12 13 3 12 13 1 8 1 8 9 14 9 14 10 15 10 15 10 16 10 16 9 17 9 17 8 17 8 17 -177.2337 62.4662 -52.3668 90.0169 -149.1143 -35.1459 -89.999 30.8699 144.8382 -0.0149 179.9829 -179.9988 -0.001 -179.987 0.1948 -0.0026 -179.8208 179.9996 -0.003 0.0017 179.9992 0.0054 -179.9523 179.8269 -0.1308 0.0011 179.9877 -179.9964 -0.0097 -0.0046 -179.9913 179.9531 -0.0336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 102 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 17 17 17 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= 3741 NPrTT= 18392 LenC2= 3390 LenP2D= 11542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 7.51D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00119 0.01585 0.02133 0.02146 0.02155 0.02157 0.02158 0.02159 0.02163 0.02270 0.02873 0.04017 0.06222 0.07952 0.11745 0.13217 0.13551 0.15980 0.16004 0.16017 0.16142 0.21491 0.22058 0.22296 0.23832 0.24628 0.25866 0.29394 0.33659 0.34084 0.34949 0.35165 0.35272 0.35382 0.36593 0.41276 0.41806 0.43600 0.45479 0.46460 0.47655 0.51640 0.55459 1.32498 RFO step: Lambda=-2.09522265D-07. 1 2 3 4 0.00098764 0.00037669 0.00005129 0.00000064 0.00166771 0.00002986 0.00000022 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.45524 3.08869 2.70490 2.27697 2.88850 2.67292 2.67879 2.09222 2.09250 2.66008 2.66816 2.07197 2.67120 2.06663 2.67091 2.06858 2.06916 3.13411 2.13550 2.09808 2.04958 1.96703 1.90040 1.89496 1.90480 1.91792 1.87651 2.08780 2.05824 2.13715 2.11706 2.07257 2.09354 2.07578 2.09647 2.11093 2.09088 2.09409 2.09821 2.09592 2.08490 2.10236 3.14530 3.13367 -1.68852 2.47856 0.44041 1.41791 -2.75167 -0.69800 -1.71710 0.39650 2.45017 0.00804 -3.13419 -3.13996 0.00099 3.13429 -0.00206 -0.00103 -3.13739 3.14097 -0.00061 0.00001 -3.14158 0.00009 -3.14120 3.13638 -0.00490 -0.00100 3.14081 3.14059 -0.00079 0.00095 -3.14085 -3.14095 0.00043 -0.00002 0.00004 -0.00004 -0.00012 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00032 0.00026 0.00022 -0.00006 0.00013 -0.00011 0.00001 0.00003 -0.00002 0.00011 0.00001 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00350 -0.00024 0.00017 0.00007 0.00022 0.00007 -0.00004 -0.00011 -0.00021 0.00006 0.00003 0.00008 -0.00011 0.00002 -0.00002 0.00000 0.00005 0.00001 -0.00006 -0.00007 0.00013 -0.00006 0.00004 0.00004 -0.00007 -0.00068 0.00185 -0.08487 -0.08493 -0.08501 -0.00115 -0.00099 -0.00110 -0.00131 -0.00115 -0.00126 0.00044 -0.00041 0.00059 -0.00026 -0.00001 0.00017 -0.00016 0.00002 -0.00050 -0.00056 0.00034 0.00027 0.00048 0.00001 0.00029 -0.00018 -0.00001 -0.00020 0.00006 -0.00013 -0.00039 -0.00020 0.00008 0.00028 -0.00041 0.00024 -0.00018 -0.00020 0.00002 0.00006 0.00004 0.00000 -0.00006 0.00006 -0.00011 0.00002 -0.00008 0.00000 0.00001 -0.00002 -0.00001 -0.00118 0.00019 -0.00017 -0.00003 -0.00014 -0.00009 -0.00006 0.00012 0.00013 0.00004 0.00011 -0.00001 -0.00011 0.00007 -0.00010 0.00003 0.00011 -0.00013 0.00002 -0.00001 -0.00010 0.00011 -0.00004 -0.00010 0.00013 0.00029 -0.00108 0.01374 0.01374 0.01377 0.00188 0.00175 0.00195 0.00197 0.00185 0.00204 -0.00074 0.00047 -0.00083 0.00038 0.00014 -0.00012 0.00023 -0.00003 0.00069 0.00076 -0.00050 -0.00043 -0.00071 -0.00005 -0.00044 0.00022 0.00001 0.00026 -0.00006 0.00019 0.00058 0.00032 -0.00008 -0.00034 -0.00046 -0.00008 0.00008 0.00003 -0.00005 0.00019 -0.00007 0.00001 -0.00003 0.00004 0.00000 0.00003 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00232 -0.00004 0.00000 0.00004 0.00008 -0.00002 -0.00010 0.00002 -0.00008 0.00010 0.00014 0.00007 -0.00021 0.00009 -0.00012 0.00003 0.00015 -0.00012 -0.00004 -0.00008 0.00003 0.00005 0.00000 -0.00006 0.00006 -0.00038 0.00078 -0.07113 -0.07119 -0.07124 0.00073 0.00077 0.00085 0.00066 0.00070 0.00079 -0.00030 0.00006 -0.00024 0.00013 0.00014 0.00005 0.00007 -0.00001 0.00019 0.00020 -0.00016 -0.00016 -0.00023 -0.00004 -0.00015 0.00004 0.00000 0.00006 0.00000 0.00006 0.00019 0.00013 0.00000 -0.00007 3.45478 3.08861 2.70498 2.27700 2.88846 2.67310 2.67872 2.09223 2.09247 2.66012 2.66816 2.07201 2.67116 2.06666 2.67091 2.06857 2.06916 3.13642 2.13546 2.09808 2.04963 1.96711 1.90038 1.89486 1.90482 1.91784 1.87661 2.08794 2.05831 2.13694 2.11716 2.07245 2.09357 2.07593 2.09636 2.11090 2.09080 2.09412 2.09826 2.09592 2.08485 2.10242 3.14492 3.13445 -1.75964 2.40737 0.36917 1.41863 -2.75091 -0.69715 -1.71644 0.39720 2.45096 0.00774 -3.13413 -3.14020 0.00112 3.13443 -0.00201 -0.00096 -3.13740 3.14117 -0.00041 -0.00015 3.14145 -0.00015 -3.14123 3.13623 -0.00486 -0.00100 3.14087 3.14059 -0.00073 0.00115 -3.14072 -3.14095 0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000029 0.008077 0.001411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.669361e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 6 11 5 11 5 6 7 12 13 8 9 14 10 15 10 16 17 1.8284 1.6345 1.4314 1.2049 1.5285 1.4144 1.4176 1.1072 1.1073 1.4077 1.4119 1.0964 1.4135 1.0936 1.4134 1.0946 1.0949 -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|-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 5 5 5 6 3 3 3 4 4 12 1 1 4 4 4 9 6 6 10 7 7 10 8 8 9 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 6 7 7 4 12 13 12 13 13 4 8 8 9 14 14 10 15 15 10 16 16 9 17 17 179.5711 122.3552 120.2114 117.4324 112.7022 108.8849 108.5731 109.1369 109.8888 107.5163 119.6222 117.9282 122.4496 121.2988 118.7495 119.951 118.9333 120.1191 120.9476 119.7986 119.9828 120.2186 120.0872 119.4562 120.4565 -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|-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 A26 2 11 3 13 -1 180.2124 -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 11 11 11 6 6 6 7 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 14 14 6 6 15 15 7 7 16 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 12 13 3 12 13 3 12 13 1 8 1 8 9 14 9 14 10 15 10 15 10 16 10 16 9 17 9 17 8 17 8 -96.7448 142.011 25.2338 81.24 -157.6593 -39.9927 -98.3828 22.7179 140.3846 0.4607 -179.576 -179.9066 0.0567 179.5818 -0.1181 -0.0592 -179.7591 179.9646 -0.0352 0.0006 180.0008 0.0049 -179.9772 179.7013 -0.2809 -0.0572 179.955 179.9426 -0.0453 0.0547 -179.9576 -179.9632 -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 0 177.61029999999994 AuxInfo=1/0/N:9,10,7,8,5,11,4,6,1,3,2/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.2,11.1/rA:17ClS1N2C3CC3C3C3C3C3C2HHHHHH/rB:;;;s3s4;s1s4;s4;s6;s7;s8s9;s2s3;s5;s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.629296 0.000000 3.640534 2.766046 0.000000 2.725425 5.042308 2.457719 0.000000 3.082856 3.645613 1.467087 1.494548 0.000000 1.726018 5.841429 3.314476 1.395055 2.523456 0.000000 4.016615 5.834105 3.271084 1.394900 2.481918 2.416083 0.000000 2.690209 7.171416 4.537550 2.416103 3.798295 1.394929 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74381 1.22404 0.97451 1.00947 1.08893 0.92406 1.79981 1.78685 1.80225 0.22704 0.22800 0.22744 0.89156 0.72793 0.91616 0.86570 0.60635 0.95457 0.74106 1.22733 0.97764 1.00890 1.09034 0.82225 1.79067 1.80567 1.79980 0.21334 0.20985 0.21099 0.58719 0.79008 0.71080 0.27033 0.84213 0.72444 1.15954 0.83051 0.88217 0.60631 1.00102 1.00940 1.00174 -0.07048 0.25208 0.18214 1.17430 0.81389 0.75756 0.30680 0.90441 0.91618 0.80294 -0.14659 -0.30523 0.16086 1.17423 0.81413 0.73051 0.73871 0.86768 0.99121 0.81691 0.05023 0.27510 0.12565 1.17434 0.81383 0.74586 0.68937 0.92911 0.82855 0.84870 0.10636 -0.00849 0.25625 1.17436 0.81401 0.75605 0.52711 0.92547 0.93279 0.77289 0.09651 0.14892 0.23518 1.17435 0.81404 0.75460 0.49644 0.90285 0.94944 0.78077 0.00758 0.12133 0.21635 1.17437 0.81412 0.75630 0.50420 0.91775 0.94207 0.76795 0.02563 0.11263 0.22179 1.17439 0.81413 0.75757 0.51704 0.94025 0.91623 0.76677 0.15018 -0.04284 0.22839 1.17456 0.81383 0.81642 0.51699 1.01051 0.82443 0.74329 0.04703 0.21138 0.24413 0.51563 0.23665 0.51235 0.22808 0.51883 0.23462 0.51559 0.22759 0.51957 0.24105 0.51893 0.23942 -3.0145 1.3291 1.3505 3.5605 -79.4730 -74.8599 -79.3292 -0.8828 4.4674 1.2595 -1.5856 3.0275 -1.4419 -0.8828 4.4674 1.2595 -165.6756 55.9089 -3.1673 -39.1536 12.7544 -6.8956 -23.2778 13.2798 -0.8374 -0.5494 -3165.1230 -783.8854 -143.9304 -43.4379 35.4857 -45.4295 9.4527 -8.2929 3.5984 -639.3914 -557.0483 -164.1405 1.6102 3.5362 -5.7833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.61029999999994 AuxInfo=1/0/N:9,10,7,8,5,11,4,6,1,3,2/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.2,11.1/rA:17ClS1N2C3CC3C3C3C3C3C2HHHHHH/rB:;;;s3s4;s1s4;s4;s6;s7;s8s9;s2s3;s5;s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.433978 0.000000 3.528948 2.839381 0.000000 2.810778 5.061894 2.464553 0.000000 3.150393 4.270739 1.431369 1.528531 0.000000 1.828436 5.565179 3.277885 1.414447 2.578983 0.000000 4.115512 5.797251 3.394678 1.417557 2.554698 2.420247 0.000000 2.781301 6.630927 4.549415 2.473617 3.882329 1.407655 2.823680 0.000000 4.631319 6.827945 4.632428 2.466285 3.862003 2.803122 1.411928 2.449264 0.000000 4.102115 7.196070 5.102249 2.850777 4.379196 2.429993 2.444306 1.413540 1.413384 0.000000 4.208531 1.634466 1.204922 3.521322 2.636273 4.165352 4.351195 5.347390 5.493079 5.915199 0.000000 4.196558 4.748379 2.073757 2.161426 1.107153 3.442083 2.648733 4.615471 4.047773 4.849862 3.174905 0.000000 2.779785 4.738162 2.069930 2.171204 1.107306 2.773594 3.377402 4.145201 4.573147 4.877352 3.165203 1.786025 0.000000 4.979668 5.816366 3.497872 2.169516 2.737792 3.414060 1.096442 3.920114 2.177506 3.438309 4.409379 2.400005 3.668025 0.000000 2.891390 7.219569 5.331680 3.457005 4.751573 2.173119 3.917194 1.093611 3.446135 2.187239 6.041336 5.571049 4.856829 5.013612 0.000000 5.725959 7.546856 5.465793 3.453719 4.730506 3.897753 2.176359 3.442258 1.094643 2.180198 6.277693 4.730952 5.505680 2.506379 4.354543 0.000000 4.953643 8.132543 6.165622 3.945712 5.474142 3.421771 3.440090 2.172384 2.182994 1.094950 6.926625 5.924109 5.951938 4.347888 2.514433 2.519333 0.000000 1.2463353 0.4482116 0.3787037 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= 133 133 134 134 134 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3741 NPrTT= 18392 LenC2= 3398 LenP2D= 11505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 8.56D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 132 132 132 132 132 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1220.43650127315 -1220.37117837903 0.065322894119 -1220.52746485498 -0.156286475956 -1220.56497503533 -0.037510180348 -1220.61739178542 -0.052416750086 -1220.62366508044 -0.006273295023 -1220.62425071758 -0.000585637142 -1220.62432147911 -0.000070761528 -1220.62432783734 -0.000006358233 -1220.62440057112 -0.000072733778 -1220.62440018033 0.000000390789 -1220.62440061986 -0.000000439529 -1220.62440072805 -0.000000108196 -1220.62440085172 -0.000000123670 -1220.62440085424 -0.000000002517 -1220.62440085443 -0.000000000191 -1220.62440085443 0.000000000006 -1220.62440085 17 1.217402204330e+03 -4.252919476121e+03 1.129485751482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418824. IVT= 77648 IEndB= 77648 NGot= 4160749568 MDV= 4114673485 LenX= 4114673485 LenY= 4114654000 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18599697e+00 5.22891821e-01 5.31329959e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.020142033 -0.039223066 0.001531532 0.023940216 -0.001005838 0.002769514 -0.104710520 0.002780907 -0.008383269 0.016407174 0.000776534 0.004890815 -0.026869471 0.004395262 0.017280267 -0.020297959 0.024543424 -0.002733429 -0.006812184 0.006874847 -0.000504014 -0.010034714 -0.009670633 -0.003296782 -0.005273198 0.013037230 -0.000677413 -0.008500740 0.000949408 -0.002121338 0.122277324 -0.004236035 -0.004842098 0.001495430 0.005954619 -0.000531896 0.002400203 -0.007399941 -0.002587988 0.005517008 0.003212803 0.001480339 -0.000710014 -0.005752443 -0.000572805 -0.003012666 0.005560593 -0.000257643 -0.005957922 -0.000797669 -0.001443794 0.122277324 0.024952692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1220.65885613634 -1220.65886841425 -0.000012277907 -1220.65886842518 -0.000000010934 -1220.65886845055 -0.000000025368 -1220.65886846716 -0.000000016614 -1220.65886847129 -0.000000004128 -1220.65886847152 -0.000000000228 -1220.65886847154 -0.000000000019 -1220.65886847154 0.000000000000 -1220.65886847 9 1.216474885693e+03 -4.231469511608e+03 1.119352752794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418824. IVT= 77648 IEndB= 77648 NGot= 4160749568 MDV= 4114673485 LenX= 4114673485 LenY= 4114654000 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= 9591 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 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 -100.717804 -88.069564 -14.043035 -9.997113 -9.986066 -9.985716 -9.952080 -9.937155 -9.936824 -9.935626 -9.932107 -9.196784 -7.671182 -7.022478 -7.008890 -7.008463 -5.695342 -5.684458 -5.684299 -0.889731 -0.828894 -0.776963 -0.751372 -0.704316 -0.688471 -0.668941 -0.578033 -0.564427 -0.511777 -0.480649 -0.460399 -0.439055 -0.412339 -0.411550 -0.400983 -0.379890 -0.364412 -0.356624 -0.340939 -0.331340 -0.328650 -0.304971 -0.283167 -0.255565 -0.238628 -0.210951 -0.209833 -0.070589 -0.064811 -0.034130 -0.019486 -0.016455 0.038374 0.068236 0.081678 0.095084 0.113577 0.119061 0.127723 0.133367 0.148073 0.159997 0.189521 0.204465 0.215821 0.222261 0.240235 0.254712 0.264818 0.276566 0.288720 0.316659 0.317830 0.329724 0.334139 0.344360 0.354262 0.365335 0.371201 0.384035 0.389353 0.399401 0.412236 0.422307 0.438784 0.463825 0.491532 0.501761 0.519526 0.579221 0.585113 0.586768 0.592286 0.597217 0.613975 0.662898 0.666217 0.698465 0.717500 0.731335 0.760685 0.800851 0.823371 0.852062 0.860362 0.892488 0.905948 0.965637 0.968648 1.008176 1.074377 1.083747 1.104198 1.140079 1.169777 1.239163 1.267610 1.394429 1.454380 5.117378 5.117471 5.190670 5.870352 5.898351 5.919917 7.330150 8.830040 22.262855 22.388435 22.494741 22.540964 22.566407 22.628908 22.637629 22.751259 31.470060 191.556186 217.735492 137.016850 121.096228 22.043068 15.954989 15.958371 15.955805 15.954982 15.954650 15.955174 15.956098 15.955886 21.398193 18.391639 20.479279 20.497467 20.497566 17.448998 17.467735 17.467932 2.121397 1.872801 2.328384 1.698814 2.006708 2.027872 1.944827 1.497845 1.661698 1.526680 1.176824 1.208357 1.484266 1.337662 1.339128 1.594852 2.248507 1.173190 1.446744 1.469999 1.424388 1.509056 1.747763 2.369139 1.192819 1.660335 1.866101 1.850374 1.511049 1.492812 2.486100 1.928616 2.165580 2.476703 1.720568 1.433616 1.334265 1.160007 1.224583 1.350832 1.212752 1.323868 1.319746 1.316614 1.470602 1.115260 1.125767 1.265705 1.305039 1.287433 1.813054 1.848747 1.611945 1.347997 1.957374 1.416886 1.711335 1.587260 1.826439 1.719895 1.761765 1.663002 2.048004 2.217526 1.612859 2.137373 1.918514 2.032604 2.389870 2.725365 2.642059 2.603694 2.091531 2.976117 2.235292 2.606513 2.837971 2.937471 2.483804 2.651737 2.681459 2.683911 2.768736 4.227763 2.885273 3.260428 2.951103 2.992909 3.024545 2.860036 3.092620 2.734690 2.698993 2.780609 3.225136 2.723328 3.134001 2.940977 3.302538 3.137595 13.848576 13.848588 13.933456 16.517257 16.579655 16.512577 29.690019 34.877409 57.407971 57.402768 57.408428 57.406436 57.395534 57.395175 57.391873 57.383260 80.069157 495.070192 561.965047 1.216474885693D+03 PT1346.600S Wed May 3 07:05:11 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S N C C C C C C C C H H H H H H 0.001490 0.177184 0.145571 0.614870 -0.584366 -0.383881 -0.383307 -0.217750 -0.236828 -0.222101 -0.402578 0.247722 0.259575 0.246550 0.256820 0.239378 0.241653 0.00000 -9.98572 -9.95208 -9.93715 -9.93682 -9.93563 -9.93211 -9.19678 -7.67118 -7.02248 -7.00889 -7.00846 -5.69534 -5.68446 -5.68430 -0.88973 -0.82889 -0.77696 -0.75137 -0.70432 -0.68847 -0.66894 -0.57803 -0.56443 -0.51178 -0.48065 -0.46040 -0.43906 -0.41234 -0.41155 -0.40098 -0.37989 -0.36441 -0.35662 -0.34094 -0.33134 -0.32865 -0.30497 -0.28317 -0.25556 -0.23863 -0.21095 -0.20983 -0.07059 -0.06481 -0.03413 -0.01949 -0.01645 0.03837 0.06824 0.08168 0.09508 0.11358 0.11906 0.12772 0.13337 0.14807 0.16000 0.18952 0.20447 0.21582 0.22226 0.24024 0.25471 0.26482 0.27657 0.28872 0.31666 0.31783 0.32972 0.33414 0.34436 0.35426 0.36534 0.37120 0.38404 0.38935 0.39940 0.41224 0.42231 0.43878 0.46383 0.49153 0.50176 0.51953 0.57922 0.58511 0.58677 0.59229 0.59722 0.61398 0.66290 0.66622 0.69846 0.71750 0.73133 0.76068 0.80085 0.82337 0.85206 0.86036 0.89249 0.90595 0.96564 0.96865 1.00818 1.07438 1.08375 1.10420 1.14008 1.16978 1.23916 1.26761 1.39443 1.45438 5.11738 5.11747 5.19067 5.87035 5.89835 5.91992 7.33015 8.83004 22.26285 22.38844 22.49474 22.54096 22.56641 22.62891 22.63763 22.75126 31.47006 191.55619 217.73549 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22401 0.97481 1.00991 1.08982 0.93000 1.79900 1.78618 1.80221 0.22750 0.22857 0.22770 0.87646 0.71278 0.91261 0.88326 0.64820 0.96763 0.74107 1.22733 0.97769 1.00924 1.08886 0.82802 1.79494 1.80400 1.79633 0.21226 0.21042 0.21200 0.64524 0.76365 0.66303 0.51291 0.83279 0.57018 1.15910 0.83119 0.84276 0.47618 1.01890 1.05779 1.02999 0.00408 0.30776 0.02247 1.17437 0.81399 0.75629 0.34794 0.87201 0.90350 0.81460 -0.07505 -0.27521 0.12548 1.17424 0.81428 0.72908 0.72039 0.81397 0.99517 0.85829 0.05716 0.25363 0.12275 1.17451 0.81385 0.74623 0.71044 0.89190 0.78720 0.85035 0.08968 -0.01074 0.22108 1.17441 0.81407 0.75610 0.54316 0.89562 0.92087 0.79006 0.09774 0.14566 0.22390 1.17439 0.81408 0.75544 0.51807 0.87563 0.94474 0.79439 0.03267 0.11722 0.19275 1.17441 0.81416 0.75621 0.51994 0.88822 0.93470 0.78421 0.06492 0.10319 0.19051 1.17443 0.81416 0.75790 0.53504 0.91003 0.90378 0.78586 0.15985 -0.04114 0.21667 1.17458 0.81431 0.80058 0.62351 0.88938 0.77764 0.86927 0.16902 0.21912 0.16113 0.51029 0.24685 0.50549 0.23312 0.51431 0.24623 0.51078 0.22868 0.51445 0.24741 0.51418 0.24562 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S N C C C C C C C C H H H H H H -0.044492 0.110063 0.249783 0.542076 -0.538960 -0.274502 -0.361588 -0.219382 -0.230466 -0.216582 -0.498536 0.242860 0.261395 0.239463 0.260536 0.238133 0.240199 0.00000 -1.74585265e+00 7.18251054e-01 8.95510587e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4375 1.8256 2.2762 5.3109 -84.3228 -74.9641 -78.7580 -0.7400 10.8017 2.0596 -4.9745 4.3842 0.5903 -0.7400 10.8017 2.0596 -169.2516 63.6333 43.0324 -37.1657 16.8449 17.5367 -28.5887 15.9033 13.1343 -0.1916 -2857.7852 -799.6283 -442.7731 2.1074 331.5245 -3.1361 26.1053 225.1549 18.3133 -570.9337 -545.0681 -214.1198 8.5166 85.7090 8.7028 0 -1220.6588685 4.537E-9 2.349E-4 -3.6984407,3.2595583,0.4388823,-0.5501749,8.0308133,1.5312842 C01 [X(C8H6Cl1N1S1)] -1.7458527 0.7182511 0.8955106 @ -0.000000543 0.000025538 0.000003755 0.000061270 0.000028276 0.000010052 0.000940719 0.000345123 0.000890259 -0.000034643 -0.000003906 -0.000005208 -0.000328664 -0.000134742 -0.000467334 0.000015463 -0.000023845 0.000004541 0.000005518 -0.000005149 0.000000362 -0.000000091 -0.000002842 -0.000002890 0.000004833 -0.000010760 -0.000001886 -0.000000558 -0.000004757 -0.000004495 -0.000645525 -0.000218292 -0.000447656 0.000003059 0.000010350 0.000014051 -0.000019576 0.000011313 0.000021099 -0.000008689 -0.000002290 -0.000005717 0.000006058 -0.000002008 0.000001693 -0.000001246 -0.000004053 -0.000006261 0.000002616 -0.000007956 -0.000004366 177.61029999999994 AuxInfo=1/0/N:9,10,7,8,5,11,4,6,1,3,2/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.2,11.1/rA:17ClS1N2C3CC3C3C3C3C3C2HHHHHH/rB:;;;s3s4;s1s4;s4;s6;s7;s8s9;s2s3;s5;s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000029351 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H6ClNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 177.61029999999994 0 1 AuxInfo=1/0/N:9,10,7,8,5,11,4,6,1,3,2/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.2,11.1/rA:17ClS1N2C3CC3C3C3C3C3C2HHHHHH/rB:;;;s3s4;s1s4;s4;s6;s7;s8s9;s2s3;s5;s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32718.inp" -scrdir="/scratch/" chk=000029351-Freq.chk nprocshared=8 mem=31GB #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 000029351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 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 0 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 (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| 0.000890 0.000232 0.153703 0.040313 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.397201e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 674.9829601832 138 312 138 47 47 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.61029999999994 AuxInfo=1/0/N:9,10,7,8,5,11,4,6,1,3,2/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.2,11.1/rA:17ClS1N2C3CC3C3C3C3C3C2HHHHHH/rB:;;;s3s4;s1s4;s4;s6;s7;s8s9;s2s3;s5;s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.433979 0.000000 3.528948 2.839381 0.000000 2.810778 5.061894 2.464553 0.000000 3.150393 4.270739 1.431369 1.528531 0.000000 1.828435 5.565180 3.277885 1.414448 2.578984 0.000000 4.115512 5.797252 3.394678 1.417557 2.554698 2.420248 0.000000 2.781301 6.630928 4.549415 2.473617 3.882329 1.407655 2.823681 0.000000 4.631318 6.827946 4.632429 2.466285 3.862004 2.803122 1.411929 2.449263 0.000000 4.102115 7.196071 5.102250 2.850778 4.379197 2.429993 2.444307 1.413540 1.413384 0.000000 4.208531 1.634467 1.204922 3.521322 2.636273 4.165352 4.351194 5.347390 5.493079 5.915199 0.000000 4.196558 4.748380 2.073757 2.161426 1.107153 3.442083 2.648733 4.615470 4.047774 4.849862 3.174905 0.000000 2.779785 4.738163 2.069930 2.171204 1.107305 2.773594 3.377402 4.145201 4.573147 4.877352 3.165203 1.786025 0.000000 4.979668 5.816366 3.497872 2.169516 2.737792 3.414060 1.096442 3.920114 2.177507 3.438309 4.409379 2.400005 3.668025 0.000000 2.891390 7.219569 5.331680 3.457006 4.751574 2.173119 3.917194 1.093612 3.446135 2.187240 6.041336 5.571050 4.856829 5.013612 0.000000 5.725959 7.546857 5.465794 3.453720 4.730507 3.897754 2.176360 3.442258 1.094644 2.180199 6.277693 4.730953 5.505681 2.506379 4.354543 0.000000 4.953643 8.132543 6.165621 3.945712 5.474142 3.421771 3.440090 2.172384 2.182993 1.094949 6.926624 5.924108 5.951938 4.347887 2.514433 2.519333 0.000000 C8H6ClNS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.61029999999994 AuxInfo=1/0/N:9,10,7,8,5,11,4,6,1,3,2/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,10.2,11.1/rA:17ClS1N2C3CC3C3C3C3C3C2HHHHHH/rB:;;;s3s4;s1s4;s4;s6;s7;s8s9;s2s3;s5;s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 1.2463351 0.4482116 0.3787036 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= 3741 NPrTT= 18392 LenC2= 3398 LenP2D= 11505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 8.56D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 132 132 132 132 132 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1220.52623819894 -1220.53344643554 -0.007208236597 -1220.58733747095 -0.053891035406 -1220.39819036117 0.189147109773 -1220.63942352003 -0.241233158853 -1220.65700340173 -0.017579881701 -1220.65873557647 -0.001732174745 -1220.65878039127 -0.000044814798 -1220.65879180053 -0.000011409260 -1220.65889356272 -0.000101762189 -1220.65889265367 0.000000909048 -1220.65889379290 -0.000001139232 -1220.65889382791 -0.000000035011 -1220.65889387981 -0.000000051894 -1220.65889388287 -0.000000003062 -1220.65889388305 -0.000000000177 -1220.65889388303 0.000000000013 -1220.65889388304 -0.000000000010 -1220.65889388 18 1.216474745254e+03 -4.231469113779e+03 1.119352514459e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419048. IVT= 77872 IEndB= 77872 NGot= 4160749568 MDV= 4114673261 LenX= 4114673261 LenY= 4114653776 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= 9591 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 4160749256 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346485. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.92D-15 1.85D-09 XBig12= 3.23D+02 8.34D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.92D-15 1.85D-09 XBig12= 1.75D+02 2.75D+00. 51 vectors produced by pass 2 Test12= 7.92D-15 1.85D-09 XBig12= 1.13D+00 1.99D-01. 51 vectors produced by pass 3 Test12= 7.92D-15 1.85D-09 XBig12= 2.28D-03 9.15D-03. 43 vectors produced by pass 4 Test12= 7.92D-15 1.85D-09 XBig12= 5.64D-07 1.04D-04. 8 vectors produced by pass 5 Test12= 7.92D-15 1.85D-09 XBig12= 4.44D-11 1.64D-06. 3 vectors produced by pass 6 Test12= 7.92D-15 1.85D-09 XBig12= 7.02D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 258 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.552 -12.881 107.795 3.124 -4.296 79.734 294.122 -28.693 210.515 29.077 -13.060 163.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT365.500S Wed May 3 07:06:11 2017 -100.71781 -88.06957 -14.04304 -9.99711 -9.98606 -9.98572 -9.95209 -9.93715 -9.93683 -9.93563 -9.93211 -9.19679 -7.67119 -7.02248 -7.00889 -7.00847 -5.69535 -5.68446 -5.68430 -0.88973 -0.82890 -0.77697 -0.75137 -0.70432 -0.68847 -0.66894 -0.57803 -0.56443 -0.51178 -0.48065 -0.46040 -0.43906 -0.41234 -0.41155 -0.40098 -0.37989 -0.36442 -0.35662 -0.34094 -0.33134 -0.32865 -0.30498 -0.28317 -0.25556 -0.23863 -0.21095 -0.20983 -0.07059 -0.06482 -0.03413 -0.01949 -0.01645 0.03837 0.06823 0.08167 0.09508 0.11358 0.11905 0.12772 0.13335 0.14808 0.16000 0.18951 0.20447 0.21585 0.22226 0.24022 0.25472 0.26480 0.27657 0.28873 0.31667 0.31788 0.32972 0.33415 0.34435 0.35430 0.36534 0.37118 0.38398 0.38934 0.39938 0.41222 0.42229 0.43878 0.46382 0.49147 0.50176 0.51951 0.57923 0.58513 0.58678 0.59229 0.59728 0.61401 0.66283 0.66622 0.69844 0.71745 0.73128 0.76069 0.80084 0.82338 0.85203 0.86037 0.89247 0.90595 0.96561 0.96860 1.00820 1.07437 1.08370 1.10421 1.14011 1.16977 1.23915 1.26761 1.39446 1.45435 5.11743 5.11749 5.19063 5.87032 5.89834 5.91990 7.33012 8.83003 22.26285 22.38843 22.49474 22.54096 22.56640 22.62890 22.63762 22.75126 31.47007 191.55618 217.73549 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S N C C C C C C C C H H H H H H -0.044487 0.110019 0.249713 0.542114 -0.539001 -0.274429 -0.361668 -0.219492 -0.230413 -0.216605 -0.498421 0.242856 0.261393 0.239519 0.260591 0.238105 0.240207 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl S N C C C C C C C C -0.044487 0.110019 0.249713 0.542114 -0.034752 -0.274429 -0.122150 0.041099 0.007693 0.023601 -0.498421 0.00000 1.86372867e+00 -6.75160259e-01 6.60688181e-01 1.55551746e+02 -1.28810604e+01 1.07794611e+02 3.12408459e+00 -4.29597575e+00 7.97341291e+01 -21.8117 -5.0507 -0.0024 -0.0020 0.0015 2.3758 9.4523 10.3402 51.3440 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.6384 6.9201 51.2626 118.9528 174.6624 239.3050 292.8019 350.5884 385.2492 395.7853 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