Gaussian 09 GINC-KIMIK2125 CBGUSER 000012108 EM64L-G09RevD.01 17-Apr-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 163.5374 0 1 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s1s10;s5;s6;s7;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6509.inp" -scrdir="/scratch/" chk=000012108.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 000012108 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 4 10 10 5 6 7 12 8 13 9 14 9 15 16 11 17 18 1.7716 1.3611 1.4097 1.2234 1.3948 1.3948 1.395 1.0867 1.3949 1.0867 1.3948 1.0861 1.3949 1.086 1.0861 1.5058 1.0926 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 1 1 1 10 10 17 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 5 6 6 7 12 12 8 13 13 9 14 14 9 15 15 8 16 16 3 11 11 10 17 18 17 18 18 114.3359 120.0043 119.9969 119.9988 120.0047 120.3756 119.6197 120.0047 120.3788 119.6165 119.9953 120.0025 120.0022 119.9924 120.0114 119.9962 120.0041 119.9962 119.9997 124.8913 108.9277 126.1811 110.0869 108.11 108.204 109.7985 109.7811 110.8282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 2 2 6 6 2 2 5 5 4 4 12 12 4 4 13 13 5 5 14 14 6 6 15 15 2 2 2 3 3 3 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 4 4 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 5 6 3 11 7 12 7 12 8 13 8 13 9 14 9 14 9 15 9 15 8 16 8 16 7 16 7 16 1 17 18 1 17 18 90.0041 -89.9563 -0.0126 -179.997 -179.9531 0.0596 0.0073 -179.9801 179.9576 -0.0576 -0.0027 179.9821 -0.0117 -179.9968 179.9757 -0.0094 0.0027 -179.9974 -179.9823 0.0177 0.0116 -179.9943 179.9967 -0.0092 -0.0071 179.9988 179.9929 -0.0012 178.9007 59.9922 -62.0859 -1.0835 -119.9921 117.9299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18017 LenC2= 3286 LenP2D= 11459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 8.78D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00689 0.01554 0.02133 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02171 0.02204 0.02292 0.04372 0.06588 0.07176 0.15102 0.15744 0.16000 0.16000 0.16000 0.16024 0.16424 0.17791 0.20542 0.22001 0.22158 0.22940 0.24736 0.24996 0.25608 0.29252 0.32962 0.34547 0.34602 0.35201 0.35233 0.35244 0.35271 0.35310 0.40986 0.42287 0.43089 0.45269 0.46481 0.46496 0.46701 0.49072 0.93955 RFO step: Lambda=-5.83031036D-07. 1 2 3 0.00162278 0.00000199 0.00000000 0.00000615 0.00000608 0.00000608 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 3.50542 2.72227 2.68024 2.33618 2.65985 2.65986 2.67049 2.06803 2.67052 2.06804 2.67289 2.06957 2.67288 2.06958 2.06937 2.88174 2.07881 2.07910 2.07408 2.07444 2.07468 2.13247 2.07027 2.09445 2.11847 2.07019 2.09459 2.11841 2.09956 2.08646 2.09717 2.09963 2.08642 2.09713 2.09426 2.09450 2.09443 2.18000 1.84803 2.25516 1.96028 1.88010 1.87920 1.91832 1.91772 1.90699 1.59848 -1.60264 -0.00242 3.13876 3.07801 -0.06173 -0.00200 3.14145 -3.07795 0.06160 0.00204 3.14159 0.00087 3.14133 3.14058 -0.00215 -0.00096 -3.14141 -3.14048 0.00226 0.00014 3.14147 -3.14031 0.00103 -0.00009 -3.14143 3.14034 -0.00099 3.12688 1.03406 -1.06502 -0.01514 -2.10796 2.07614 0.00009 0.00033 -0.00001 0.00015 0.00004 0.00004 0.00007 0.00005 0.00007 0.00005 0.00009 0.00001 0.00009 0.00001 0.00004 0.00005 0.00001 0.00002 -0.00022 0.00002 0.00001 -0.00003 0.00004 0.00002 -0.00005 0.00004 0.00001 -0.00005 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00006 0.00012 -0.00017 0.00007 -0.00002 -0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00031 0.00053 -0.00002 -0.00010 -0.00015 -0.00015 -0.00001 -0.00010 -0.00001 -0.00010 -0.00012 -0.00007 -0.00012 -0.00007 -0.00005 -0.00004 -0.00015 -0.00016 -0.00079 -0.00004 -0.00006 0.00013 -0.00006 0.00011 -0.00005 -0.00005 0.00010 -0.00005 -0.00008 0.00015 -0.00008 -0.00008 0.00015 -0.00007 0.00013 -0.00007 -0.00007 -0.00002 0.00061 -0.00049 -0.00004 -0.00037 -0.00036 0.00011 0.00015 0.00053 -0.00041 0.00007 0.00040 -0.00037 0.00056 0.00057 0.00007 0.00008 -0.00056 -0.00057 -0.00007 -0.00008 0.00012 -0.00002 0.00011 -0.00003 -0.00012 0.00002 -0.00011 0.00003 -0.00031 -0.00002 -0.00017 0.00013 0.00031 0.00002 0.00017 -0.00013 0.00056 0.00098 0.00018 -0.00025 0.00017 -0.00063 0.00029 0.00056 -0.00011 0.00026 0.00014 0.00014 0.00017 0.00021 0.00017 0.00021 0.00030 0.00008 0.00030 0.00008 0.00018 0.00015 0.00017 0.00017 -0.00063 0.00007 0.00000 -0.00007 0.00009 0.00011 -0.00021 0.00009 0.00010 -0.00019 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00005 0.00003 0.00003 0.00037 -0.00007 -0.00030 0.00018 0.00005 0.00008 -0.00006 -0.00003 -0.00023 -0.00097 -0.00104 0.00001 0.00000 0.00029 0.00042 0.00037 0.00050 -0.00028 -0.00044 -0.00036 -0.00051 -0.00055 -0.00011 -0.00068 -0.00024 0.00053 0.00009 0.00069 0.00025 0.00074 -0.00019 0.00029 -0.00064 -0.00073 0.00020 -0.00029 0.00064 0.00052 0.00037 0.00072 0.00050 0.00036 0.00070 0.00060 0.00109 -0.00013 0.00017 -0.00001 -0.00001 0.00016 0.00011 0.00016 0.00010 0.00018 0.00001 0.00018 0.00001 0.00012 0.00011 0.00001 0.00000 -0.00143 0.00003 -0.00006 0.00006 0.00004 0.00022 -0.00026 0.00004 0.00020 -0.00024 -0.00011 0.00016 -0.00005 -0.00011 0.00016 -0.00005 0.00008 -0.00004 -0.00004 0.00032 0.00051 -0.00083 0.00014 -0.00032 -0.00028 0.00004 0.00011 0.00030 -0.00138 -0.00097 0.00041 -0.00037 0.00085 0.00099 0.00043 0.00057 -0.00085 -0.00101 -0.00042 -0.00059 -0.00043 -0.00012 -0.00057 -0.00027 0.00041 0.00011 0.00057 0.00028 0.00043 -0.00021 0.00012 -0.00051 -0.00042 0.00022 -0.00012 0.00052 0.00107 0.00136 0.00089 0.00024 0.00053 0.00006 3.50603 2.72335 2.68011 2.33634 2.65985 2.65985 2.67064 2.06814 2.67068 2.06815 2.67307 2.06958 2.67306 2.06959 2.06949 2.88185 2.07882 2.07910 2.07266 2.07447 2.07461 2.13252 2.07031 2.09467 2.11821 2.07023 2.09479 2.11817 2.09946 2.08662 2.09711 2.09952 2.08659 2.09708 2.09434 2.09446 2.09439 2.18031 1.84854 2.25433 1.96042 1.87977 1.87893 1.91837 1.91783 1.90728 1.59710 -1.60361 -0.00201 3.13839 3.07886 -0.06074 -0.00157 -3.14116 -3.07880 0.06059 0.00162 3.14101 0.00044 3.14120 3.14001 -0.00241 -0.00056 -3.14130 -3.13991 0.00254 0.00057 3.14127 -3.14018 0.00051 -0.00051 -3.14121 3.14022 -0.00048 3.12795 1.03542 -1.06413 -0.01490 -2.10743 2.07620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000328 0.000061 0.005393 0.001623 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.699709e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 4 10 10 5 6 7 12 8 13 9 14 9 15 16 11 17 18 1.855 1.4406 1.4183 1.2363 1.4075 1.4075 1.4132 1.0944 1.4132 1.0944 1.4144 1.0952 1.4144 1.0952 1.0951 1.525 1.1001 1.1002 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 2 2 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 1 1 1 10 10 17 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 5 6 6 7 12 12 8 13 13 9 14 14 9 15 15 8 16 16 3 11 11 10 17 18 17 18 18 118.8363 118.8566 118.8702 122.1813 118.6177 120.0031 121.3791 118.6129 120.0111 121.376 120.2959 119.5453 120.1588 120.3 119.5432 120.1567 119.9921 120.0061 120.0019 124.9047 105.8844 129.211 112.3159 107.7215 107.6705 109.9119 109.8771 109.2623 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 10 10 4 4 2 2 6 6 2 2 5 5 4 4 12 12 4 4 13 13 5 5 14 14 6 6 15 15 2 2 2 3 3 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 4 4 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 5 6 3 11 7 12 7 12 8 13 8 13 9 14 9 14 9 15 9 15 8 16 8 16 7 16 7 16 1 17 18 1 17 91.586 -91.8244 -0.1385 179.8379 176.3567 -3.537 -0.1145 -180.0082 -176.3536 3.5292 0.1171 179.9999 0.05 179.9847 179.9421 -0.1231 -0.0552 -179.9894 -179.9364 0.1295 0.0081 179.9932 -179.9263 0.0588 -0.0054 -179.9905 179.9283 -0.0568 179.1572 59.2475 -61.0212 -0.8677 -120.7774 -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 0 163.5374 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s1s10;s5;s6;s7;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.949180 0.000000 2.916150 2.336057 0.000000 5.018610 1.361069 2.680875 0.000000 5.737504 2.386742 3.311824 1.394775 0.000000 5.750364 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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 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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|18 H 1S|2S 0.74382 1.22405 0.97383 1.01194 1.08758 0.91411 1.79190 1.80361 1.79287 0.22811 0.22733 0.22793 0.78675 0.93379 0.80043 0.72539 0.96424 0.72139 1.13227 0.85937 0.94350 0.89311 1.00769 1.28591 1.17654 0.14432 0.47382 0.36487 1.13255 0.85910 0.98301 0.84432 1.31192 0.99441 1.07251 0.40310 0.35494 0.20179 1.17432 0.81398 0.77426 0.27375 0.77466 0.97419 0.83539 -0.03723 -0.13193 0.15742 1.17434 0.81407 0.75452 0.51731 0.91505 0.93049 0.79349 0.08619 0.14428 0.22156 1.17434 0.81407 0.75453 0.51719 0.91491 0.93096 0.79319 0.08553 0.14582 0.22062 1.17439 0.81414 0.75781 0.50413 0.90261 0.94486 0.77652 0.03046 0.08662 0.20750 1.17439 0.81414 0.75781 0.50418 0.90272 0.94457 0.77665 0.03130 0.08467 0.20875 1.17438 0.81415 0.75641 0.51940 0.92594 0.91772 0.78211 0.15891 -0.03389 0.22670 1.17461 0.81404 0.80919 0.19446 0.87324 0.73224 0.84737 0.03427 0.14654 0.08366 1.17422 0.81412 0.72641 0.82091 0.81459 0.99884 0.87883 0.09462 0.28069 0.13005 0.51643 0.23827 0.51645 0.23835 0.51937 0.24418 0.51941 0.24413 0.51973 0.24292 0.50613 0.19814 0.50615 0.19804 -1.7080 -0.0466 -2.2943 2.8606 -68.1106 -62.2025 -76.1246 -0.1965 -9.6752 -0.1002 0.7020 6.6101 -7.3121 -0.1965 -9.6752 -0.1002 -138.5212 -0.5439 -12.2897 -36.2291 -0.5839 -10.4231 -24.6193 -0.0547 -4.9882 0.1747 -3033.7479 -286.8455 -241.8849 -3.5816 -123.1737 -2.3862 -0.4211 -32.5192 -0.1926 -516.7415 -534.5178 -95.2559 0.1771 -22.0973 -0.1101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s1s10;s5;s6;s7;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.042103 0.000000 3.104903 2.355119 0.000000 5.268057 1.440561 2.831404 0.000000 6.017362 2.452248 3.506541 1.407533 0.000000 6.028036 2.452424 3.511829 1.407539 2.464273 0.000000 7.328239 3.739124 4.584783 2.425604 1.413160 2.834468 0.000000 7.336967 3.739215 4.588816 2.425563 2.834375 1.413177 2.449769 0.000000 7.907707 4.239996 5.041239 2.800889 2.452412 2.452472 1.414435 1.414428 0.000000 2.813310 1.418319 1.236252 2.461246 3.318161 3.320270 4.593863 4.595376 5.115752 0.000000 1.854990 2.349692 2.497478 3.721416 4.561512 4.560516 5.919520 5.918756 6.493740 1.524953 0.000000 5.785042 2.669392 3.618781 2.172382 1.094354 3.448072 2.192066 3.928561 3.452200 3.356985 4.406717 0.000000 5.804762 2.669814 3.627997 2.172478 3.448133 1.094361 3.928662 2.192053 3.452229 3.360840 4.405073 4.338722 0.000000 8.043475 4.621325 5.354266 3.419334 2.173188 3.929637 1.095170 3.443153 2.180940 5.412113 6.695843 2.523097 5.023811 0.000000 8.057626 4.621479 5.360432 3.419299 3.929548 2.173184 3.443144 1.095174 2.180916 5.414424 6.694675 5.023715 2.523034 4.349746 0.000000 8.966446 5.334899 6.040164 3.895951 3.443489 3.443508 2.179212 2.179161 1.095062 6.188825 7.583372 4.358739 4.358697 2.512277 2.512171 0.000000 2.427633 2.592642 3.192132 3.970699 4.564515 5.019304 5.973932 6.326195 6.729818 2.162930 1.100060 4.188286 5.021665 6.635749 7.192141 7.816642 0.000000 2.427024 2.606757 3.183244 3.980355 5.033539 4.566604 6.338210 5.976334 6.736874 2.162601 1.100213 5.040065 4.184649 7.206250 6.634596 7.823162 1.794195 0.000000 3.3114767 0.3791629 0.3698447 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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= 3570 NPrTT= 18017 LenC2= 3257 LenP2D= 11335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.01D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -918.661069146016 -918.574112134743 0.086957011273 -918.776926161472 -0.202814026729 -918.771786062572 0.005140098900 -918.843630167258 -0.071844104686 -918.870699832270 -0.027069665013 -918.871092872817 -0.000393040546 -918.871169086882 -0.000076214066 -918.871170596391 -0.000001509508 -918.871343032156 -0.000172435765 -918.871342861033 0.000000171123 -918.871343148411 -0.000000287378 -918.871343327156 -0.000000178745 -918.871343348562 -0.000000021406 -918.871343349577 -0.000000001015 -918.871343349639 -0.000000000062 -918.871343349637 0.000000000002 -918.871343350 17 9.161115482334e+02 -3.444152610259e+03 9.695019394807e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779989. IVT= 72706 IEndB= 72706 NGot= 4160749568 MDV= 4122145832 LenX= 4122145832 LenY= 4122127967 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.71994540e-01 -1.83227194e-02 -9.02639633e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.030754758 0.000638085 0.022983385 0.044393599 -0.000227692 -0.015389590 -0.009395569 0.000149840 0.020136898 -0.045993735 0.000141502 0.010531207 0.004505622 0.012403045 -0.002580325 0.004396170 -0.012478595 -0.002354247 -0.004025861 0.007467787 0.000594027 -0.004109512 -0.007249714 0.000759019 -0.012848897 -0.000043346 0.004886973 0.009249320 -0.000095836 -0.012326832 -0.013709370 -0.000128041 -0.015247728 0.004800021 0.004306064 -0.001509953 0.004781975 -0.004364374 -0.001435241 -0.002233862 0.005665842 0.000844248 -0.002289742 -0.005694078 0.000952109 -0.005979764 0.000024923 0.002403283 -0.001231868 0.001775027 -0.006692966 -0.001063285 -0.002290439 -0.006554266 0.045993735 0.012215311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.882281824240 -918.883056211073 -0.000774386833 -918.882945176729 0.000111034344 -918.883070408453 -0.000125231723 -918.883075854179 -0.000005445726 -918.883083882620 -0.000008028442 -918.883084023968 -0.000000141348 -918.883084032223 -0.000000008255 -918.883084118710 -0.000000086487 -918.883084132852 -0.000000014142 -918.883084134127 -0.000000001275 -918.883084134237 -0.000000000110 -918.883084134250 -0.000000000014 -918.883084134246 0.000000000004 -918.883084134 14 9.153911619323e+02 -3.409028420008e+03 9.524168848460e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779989. IVT= 72706 IEndB= 72706 NGot= 4160749568 MDV= 4122145832 LenX= 4122145832 LenY= 4122127967 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -100.702706 -18.828114 -18.786382 -10.056094 -9.981864 -9.981729 -9.925385 -9.925340 -9.924380 -9.924362 -9.921205 -9.181289 -7.007879 -6.992892 -6.992793 -1.031535 -0.962351 -0.796976 -0.787987 -0.707541 -0.695215 -0.662556 -0.581620 -0.569354 -0.525237 -0.476594 -0.462279 -0.456168 -0.428840 -0.427671 -0.409468 -0.394218 -0.381132 -0.369546 -0.369337 -0.337748 -0.327548 -0.324037 -0.282251 -0.266620 -0.263075 -0.255286 -0.243346 -0.234481 -0.067969 -0.054050 -0.052941 -0.038839 0.062706 0.074095 0.083875 0.109910 0.120365 0.127600 0.130586 0.135342 0.145398 0.166415 0.167386 0.208238 0.208350 0.221536 0.238387 0.255419 0.262333 0.271503 0.276609 0.288202 0.316690 0.319568 0.328907 0.340977 0.352489 0.360809 0.364239 0.372021 0.391881 0.393948 0.418985 0.428577 0.442881 0.462942 0.468857 0.492156 0.506004 0.579489 0.592284 0.599092 0.606014 0.628326 0.640844 0.652711 0.660300 0.682368 0.695452 0.723495 0.736794 0.818738 0.854574 0.862401 0.864441 0.896257 0.897847 0.920131 0.938285 0.977176 1.024928 1.060268 1.077618 1.102088 1.152723 1.219878 1.251528 1.280283 1.463144 1.635721 1.722968 5.888233 5.897726 5.907882 8.653681 22.268455 22.341697 22.495519 22.540633 22.553591 22.613319 22.642102 22.750771 41.502325 41.523291 217.527593 137.017123 29.115285 29.116610 15.957930 15.957080 15.956117 15.953829 15.955746 15.956335 15.956180 15.956286 21.398417 20.478778 20.498299 20.498368 2.507441 2.813643 1.825383 2.136176 1.924718 1.616460 2.059586 1.909429 1.470472 1.571155 1.420391 1.362054 1.194681 2.085811 1.353700 1.476676 1.185048 2.099677 1.764178 1.751830 1.278422 1.461559 1.609739 2.336872 2.415506 2.357099 2.281752 1.146572 1.507168 2.266779 1.410988 1.598560 2.584837 2.102849 1.631491 1.430028 1.877686 1.153224 1.163464 1.243876 1.274792 1.605886 1.578672 2.176496 1.412255 1.046598 1.453910 1.085276 1.410978 1.209279 1.905530 1.325867 1.188102 1.580924 1.309274 2.264955 2.019202 1.664661 1.736023 1.378334 1.523311 2.125327 1.566441 1.917861 2.263552 1.475181 2.089499 1.914682 2.586620 2.915257 2.006157 2.182709 2.965259 3.411219 2.885322 2.043669 1.947078 2.777191 2.506850 3.042107 2.645105 2.933846 2.842117 3.042978 2.733552 3.062142 2.951269 2.965618 2.942579 2.930436 2.866968 3.033291 2.637966 3.026347 2.833061 2.497249 2.637079 3.038138 2.628399 2.903535 5.122775 5.390491 16.518751 16.535589 16.553205 34.763564 57.406622 57.407960 57.405003 57.406242 57.385891 57.393301 57.394983 57.381770 105.845006 105.843334 561.720202 9.153911619323D+02 PT514.799S 2017-04-17T01:38:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H 0.040929 -0.281387 -0.157643 0.391198 -0.351312 -0.351156 -0.199022 -0.199173 -0.241824 0.290375 -0.733277 0.245297 0.245198 0.236446 0.236454 0.237350 0.295735 0.295811 0.00000 -9.98173 -9.92538 -9.92534 -9.92438 -9.92436 -9.92120 -9.18129 -7.00788 -6.99289 -6.99279 -1.03154 -0.96235 -0.79698 -0.78799 -0.70754 -0.69522 -0.66256 -0.58162 -0.56935 -0.52524 -0.47659 -0.46228 -0.45617 -0.42884 -0.42767 -0.40947 -0.39422 -0.38113 -0.36955 -0.36934 -0.33775 -0.32755 -0.32404 -0.28225 -0.26662 -0.26307 -0.25529 -0.24335 -0.23448 -0.06797 -0.05405 -0.05294 -0.03884 0.06271 0.07410 0.08387 0.10991 0.12036 0.12760 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119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -100.70271 -18.82811 -18.78638 -10.05609 -9.98186 -9.98173 -9.92538 -9.92534 -9.92438 -9.92436 -9.92120 -9.18129 -7.00788 -6.99289 -6.99279 -1.03154 -0.96235 -0.79698 -0.78799 -0.70754 -0.69522 -0.66256 -0.58162 -0.56935 -0.52524 -0.47659 -0.46228 -0.45617 -0.42884 -0.42767 -0.40947 -0.39422 -0.38113 -0.36955 -0.36934 -0.33775 -0.32755 -0.32404 -0.28225 -0.26662 -0.26307 -0.25529 -0.24335 -0.23448 -0.06797 -0.05405 -0.05294 -0.03884 0.06271 0.07410 0.08387 0.10991 0.12036 0.12760 0.13059 0.13534 0.14540 0.16641 0.16739 0.20824 0.20835 0.22154 0.23839 0.25542 0.26233 0.27150 0.27661 0.28820 0.31669 0.31957 0.32891 0.34098 0.35249 0.36081 0.36424 0.37202 0.39188 0.39395 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1.50772 0.36688 0.45955 0.16078 0.13195 0.57963 0.24564 0.67479 0.42410 -0.22431 0.79110 -0.27963 -0.03427 -0.02063 0.14447 -0.19089 -0.04232 -0.27925 0.21895 0.10989 0.01229 -0.02706 -0.03069 -0.67540 -0.17279 0.05209 -0.18613 -0.31564 -0.09413 -0.12806 -0.00177 0.00930 0.49773 -0.06055 0.16147 0.14612 0.05710 0.23952 0.20483 -0.58848 0.04857 -1.28253 -0.04452 -0.42877 -0.71396 0.23571 -0.68301 0.00871 -0.01678 0.54721 -2.07486 -1.09916 -0.86655 -0.11452 -0.17207 0.23756 0.14950 -0.07748 -0.22821 0.11718 -0.17644 0.01245 0.07734 -0.05132 -0.04870 -0.12646 -0.02970 0.00289 -0.14354 -0.00741 0.01554 -0.00651 -0.01705 0.00900 -0.00901 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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|18 H 1S|2S 0.74384 1.22402 0.97414 1.01203 1.08836 0.92107 1.78782 1.80357 1.79576 0.22878 0.22759 0.22802 0.73036 0.93028 0.83305 0.68497 0.97900 0.81432 1.13236 0.85932 0.94501 0.91008 0.97870 1.27584 1.17581 0.17381 0.48533 0.38526 1.13257 0.85908 0.98465 0.84806 1.30765 0.99801 1.06116 0.41512 0.35877 0.20175 1.17447 0.81402 0.77445 0.32287 0.73393 0.96326 0.82707 -0.04845 -0.15242 0.17276 1.17438 0.81411 0.75474 0.53541 0.91295 0.92493 0.78176 0.08009 0.13699 0.23108 1.17438 0.81411 0.75472 0.53534 0.91275 0.92534 0.78157 0.07978 0.13830 0.23045 1.17443 0.81417 0.75789 0.51800 0.90041 0.93783 0.76272 0.02098 0.08453 0.22415 1.17443 0.81417 0.75789 0.51793 0.90051 0.93758 0.76287 0.02164 0.08287 0.22505 1.17442 0.81419 0.75630 0.53104 0.92871 0.90616 0.76820 0.15256 -0.02882 0.23411 1.17468 0.81407 0.81035 0.21652 0.85100 0.72420 0.85146 0.04034 0.15565 0.07190 1.17434 0.81412 0.72597 0.82808 0.76645 0.99222 0.87303 0.08692 0.25672 0.15860 0.51148 0.24110 0.51149 0.24120 0.51492 0.25175 0.51492 0.25179 0.51508 0.25098 0.50296 0.20266 0.50292 0.20274 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H -0.006999 -0.321527 -0.166840 0.418051 -0.346435 -0.346740 -0.195112 -0.194937 -0.236860 0.289827 -0.676444 0.247421 0.247310 0.233328 0.233292 0.233933 0.294385 0.294347 0.00000 -9.99478499e-01 -2.09939449e-02 -9.57447297e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5404 -0.0534 -2.4336 3.5184 -69.8008 -62.0230 -76.7227 -0.2011 -9.6134 -0.1175 -0.2853 7.4925 -7.2072 -0.2011 -9.6134 -0.1175 -169.1784 -0.5094 -14.3114 -41.4251 -0.5663 -11.4166 -27.6946 -0.1161 -4.6261 0.1660 -3365.0577 -291.7730 -223.7950 -2.7702 -92.1124 -1.8416 -0.2994 -19.7590 -0.1325 -567.6324 -591.4165 -94.2317 0.1003 -14.8961 -0.1317 0 -918.8830841 3.836E-9 9.204E-5 -0.2120871,5.5704637,-5.3583766,-0.1494989,-7.1473298,-0.0873733 C01 [X(C8H7Cl1O2)] -0.9994785 -0.0209939 -0.9574473 @ 0.000086610 -0.000002512 0.000022265 0.000344283 -0.000064031 -0.000191211 0.000081343 -0.000029625 0.000160110 -0.000207246 0.000013233 0.000143653 0.000034128 -0.000081789 0.000011231 0.000029597 0.000079455 -0.000005659 -0.000003728 0.000131114 0.000036201 -0.000006433 -0.000129393 0.000039741 -0.000048921 0.000000310 -0.000038450 -0.000246478 0.000114738 -0.000215829 0.000028747 -0.000041626 0.000049288 -0.000012583 0.000057894 -0.000025169 -0.000012196 -0.000056198 -0.000023990 -0.000012470 0.000002724 0.000007763 -0.000014223 -0.000000628 0.000009256 -0.000036419 0.000001705 0.000035166 -0.000005324 0.000020168 -0.000000734 0.000001312 -0.000015538 -0.000013629 163.5374 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s1s10;s5;s6;s7;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000012108 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.5374 0 1 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s1s10;s5;s6;s7;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8591.inp" -scrdir="/scratch/" chk=000012108-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000012108 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000349 0.000093 0.039736 0.012166 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.930992e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 622.3372942344 132 304 132 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s1s10;s5;s6;s7;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.042102 0.000000 3.104903 2.355118 0.000000 5.268057 1.440562 2.831404 0.000000 6.017362 2.452248 3.506541 1.407533 0.000000 6.028035 2.452424 3.511829 1.407539 2.464273 0.000000 7.328239 3.739125 4.584784 2.425604 1.413160 2.834468 0.000000 7.336966 3.739215 4.588816 2.425562 2.834375 1.413177 2.449770 0.000000 7.907707 4.239996 5.041239 2.800889 2.452412 2.452472 1.414435 1.414429 0.000000 2.813310 1.418318 1.236252 2.461245 3.318160 3.320269 4.593863 4.595375 5.115752 0.000000 1.854990 2.349692 2.497479 3.721416 4.561512 4.560517 5.919521 5.918756 6.493740 1.524953 0.000000 5.785042 2.669392 3.618781 2.172382 1.094355 3.448072 2.192066 3.928561 3.452201 3.356985 4.406718 0.000000 5.804761 2.669814 3.627997 2.172478 3.448133 1.094361 3.928663 2.192053 3.452229 3.360840 4.405074 4.338722 0.000000 8.043475 4.621326 5.354267 3.419335 2.173189 3.929637 1.095170 3.443154 2.180940 5.412114 6.695844 2.523098 5.023812 0.000000 8.057625 4.621478 5.360432 3.419299 3.929548 2.173184 3.443145 1.095174 2.180915 5.414423 6.694675 5.023715 2.523033 4.349745 0.000000 8.966446 5.334900 6.040164 3.895951 3.443489 3.443508 2.179212 2.179162 1.095062 6.188825 7.583373 4.358739 4.358697 2.512277 2.512171 0.000000 2.427633 2.592642 3.192132 3.970700 4.564516 5.019305 5.973932 6.326195 6.729819 2.162930 1.100059 4.188286 5.021665 6.635749 7.192141 7.816642 0.000000 2.427024 2.606756 3.183243 3.980355 5.033539 4.566604 6.338210 5.976334 6.736874 2.162601 1.100213 5.040065 4.184649 7.206250 6.634596 7.823162 1.794195 0.000000 C8H7ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:9,7,8,5,6,11,4,10,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.1/rA:18ClOO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s1s10;s5;s6;s7;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 3.3114761 0.3791629 0.3698447 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= 3570 NPrTT= 18017 LenC2= 3257 LenP2D= 11335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.01D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -918.684518799968 -918.574713257567 0.109805542401 -918.785389639512 -0.210676381945 -918.785025395632 0.000364243880 -918.855223207045 -0.070197811413 -918.882558203541 -0.027334996496 -918.882982753449 -0.000424549908 -918.883064594204 -0.000081840755 -918.883066841231 -0.000002247027 -918.883088042301 -0.000021201070 -918.883087333441 0.000000708861 -918.883088325261 -0.000000991820 -918.883088328211 -0.000000002951 -918.883088378249 -0.000000050038 -918.883088380998 -0.000000002749 -918.883088381023 -0.000000000024 -918.883088381055 -0.000000000032 -918.883088381046 0.000000000009 -918.883088381 18 9.153911395944e+02 -3.409028386663e+03 9.524168644533e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780733. IVT= 73450 IEndB= 73450 NGot= 2818572288 MDV= 2779967808 LenX= 2779967808 LenY= 2779949943 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571972 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712808. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 1.99D+02 8.05D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 8.29D+01 3.15D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 3.83D-01 1.13D-01. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 3.28D-04 2.77D-03. 43 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 6.67D-08 3.36D-05. 7 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 6.36D-12 6.04D-07. 2 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 1.59D-15 7.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 268 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.110 0.042 86.821 -4.418 -0.052 62.055 217.463 0.155 171.587 -10.906 0.050 125.166 (Enter /mnt/data/applications/G09/g09/l716.exe) PT403.700S 2017-04-17T01:56:31.000+02:00 -100.70271 -18.82812 -18.78638 -10.05610 -9.98187 -9.98173 -9.92538 -9.92534 -9.92438 -9.92436 -9.92120 -9.18129 -7.00788 -6.99289 -6.99279 -1.03154 -0.96235 -0.79698 -0.78799 -0.70754 -0.69521 -0.66256 -0.58162 -0.56935 -0.52524 -0.47659 -0.46228 -0.45617 -0.42884 -0.42767 -0.40947 -0.39422 -0.38113 -0.36955 -0.36934 -0.33775 -0.32755 -0.32404 -0.28225 -0.26662 -0.26308 -0.25529 -0.24335 -0.23448 -0.06797 -0.05405 -0.05294 -0.03884 0.06270 0.07409 0.08387 0.10991 0.12036 0.12760 0.13058 0.13534 0.14540 0.16641 0.16738 0.20824 0.20835 0.22153 0.23838 0.25542 0.26233 0.27150 0.27661 0.28819 0.31669 0.31957 0.32890 0.34098 0.35249 0.36081 0.36424 0.37202 0.39188 0.39394 0.41898 0.42858 0.44289 0.46294 0.46886 0.49215 0.50600 0.57948 0.59228 0.59909 0.60601 0.62832 0.64085 0.65270 0.66030 0.68237 0.69545 0.72349 0.73679 0.81874 0.85457 0.86240 0.86444 0.89626 0.89785 0.92013 0.93829 0.97718 1.02493 1.06027 1.07762 1.10209 1.15272 1.21988 1.25153 1.28028 1.46315 1.63572 1.72296 5.88823 5.89772 5.90788 8.65368 22.26845 22.34170 22.49552 22.54063 22.55359 22.61332 22.64210 22.75077 41.50232 41.52329 217.52759 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H -0.006998 -0.321512 -0.166824 0.418022 -0.346421 -0.346726 -0.195113 -0.194937 -0.236861 0.289804 -0.676453 0.247419 0.247309 0.233329 0.233293 0.233933 0.294388 0.294349 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O C C C C C C C C -0.006998 -0.321512 -0.166824 0.418022 -0.099001 -0.099417 0.038215 0.038356 -0.002928 0.289804 -0.087716 0.00000 -1.00769957e+00 -2.07977999e-02 -9.48785385e-01 1.37110345e+02 4.22576263e-02 8.68212946e+01 -4.41800855e+00 -5.18325476e-02 6.20545225e+01 -41.9401 -15.7420 -8.8433 -0.0026 -0.0025 -0.0016 5.8030 19.9341 62.4806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -41.7978 19.8480 62.3717 67.2977 191.6454 245.2687 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