Gaussian 09 GINC-KIMIK2124 CBGUSER 000070785 EM64L-G09RevD.01 9-Jun-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 175.54809999999998 0 1 AuxInfo=1/0/N:12,7,10,6,11,5,4,9,8,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3CC3C3C3C3CHHHHHHHHH/rB:;;;s4;s4;s2;s2s3s4;s1s5;s6;s9s10;s7;s7;s7;s5;s6;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1700.inp" -scrdir="/scratch/" chk=000070785.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 000070785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 1 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 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 1 2 2 3 4 4 4 5 5 6 6 7 7 7 9 10 10 11 12 12 12 9 7 8 8 5 6 8 9 15 10 16 12 13 14 11 11 17 18 19 20 21 1.721 1.4317 1.3683 1.2383 1.3949 1.395 1.4541 1.3948 1.0878 1.3948 1.0864 1.5137 1.0956 1.0955 1.3948 1.3949 1.0861 1.087 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 4 4 9 4 4 10 2 2 2 12 12 13 2 2 3 1 1 5 6 6 11 9 9 10 7 7 7 19 19 20 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 8 6 8 8 9 15 15 10 16 16 12 13 14 13 14 14 3 4 4 5 11 11 11 17 17 10 18 18 19 20 21 20 21 21 116.8795 119.9915 120.0544 119.9541 120.0043 120.3762 119.6195 120.006 122.5766 117.4174 109.016 109.3755 109.3694 109.8375 109.836 109.3909 123.9713 111.5872 124.4415 120.0384 119.965 119.9966 119.9934 120.0337 119.9729 120.0082 120.8085 119.1833 110.9687 110.5952 110.5958 108.8508 108.8568 106.8591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 6 6 8 8 5 5 8 8 5 5 6 6 4 4 15 15 4 4 16 16 2 2 2 13 13 13 14 14 14 1 1 5 5 6 6 17 17 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 7 7 7 8 8 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 12 13 14 3 4 9 15 9 15 10 16 10 16 2 3 2 3 1 11 1 11 11 17 11 17 19 20 21 19 20 21 19 20 21 10 18 10 18 9 18 9 18 -179.9979 -59.8858 59.8956 0.0018 -179.9444 -0.0047 -179.9871 179.9401 -0.0423 0.0 179.987 -179.9449 0.0421 179.9972 0.0513 -0.0579 179.9961 -179.976 0.0047 0.0064 179.9872 0.0047 179.9946 -179.9829 0.007 179.9999 -59.0923 59.0842 60.1732 -178.9189 -60.7424 -60.1818 60.726 178.9025 179.9808 -0.0078 0.0 -179.9886 -0.0047 179.984 -179.9946 -0.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 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= 4465 NPrTT= 22433 LenC2= 4054 LenP2D= 13852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.64D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00585 0.01273 0.01374 0.01916 0.02112 0.02153 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.04791 0.05439 0.05591 0.05827 0.05991 0.10368 0.13570 0.13578 0.15618 0.16000 0.16001 0.16005 0.16018 0.16171 0.17024 0.21747 0.22239 0.22842 0.24470 0.24825 0.25045 0.25132 0.26802 0.30522 0.31486 0.33354 0.34182 0.34237 0.34447 0.34469 0.35063 0.35152 0.35234 0.35509 0.36264 0.41137 0.42327 0.43131 0.46286 0.46486 0.46516 0.50842 0.52402 0.88469 RFO step: Lambda=-7.69950077D-07. 1 2 0.00063042 0.00000031 0.00000078 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.44843 2.82625 2.63744 2.37348 2.68195 2.67997 2.82450 2.65165 2.06678 2.66609 2.06502 2.88129 2.08803 2.08803 2.66400 2.67345 2.06886 2.06689 2.08834 2.08486 2.08487 2.02152 2.10102 2.04781 2.13436 2.06963 2.08284 2.13071 2.08871 2.08096 2.11352 1.86316 1.88848 1.88846 1.96706 1.96706 1.88669 2.14710 1.95472 2.18137 2.07737 2.07357 2.13225 2.10494 2.09692 2.08133 2.06982 2.10122 2.11214 1.91423 1.93701 1.93701 1.89008 1.89008 1.89417 -3.14153 -1.02004 1.02017 0.00078 3.14080 0.00004 -3.14158 -3.14156 0.00001 -0.00005 3.14158 3.14155 -0.00001 -3.14080 -0.00081 0.00079 3.14077 3.14157 -0.00002 0.00001 -3.14158 0.00003 -3.14157 3.14159 -0.00001 -3.14158 -1.05390 1.05392 1.07068 -3.12483 -1.01700 -1.07068 1.01700 3.12482 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -0.00030 0.00008 -0.00016 0.00026 -0.00004 0.00007 0.00014 0.00016 0.00008 0.00015 0.00005 0.00005 0.00004 0.00004 0.00014 0.00006 0.00002 0.00008 0.00007 0.00007 0.00006 0.00000 -0.00006 -0.00001 0.00007 0.00014 -0.00003 -0.00012 0.00002 0.00006 -0.00008 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00002 -0.00004 0.00002 0.00002 0.00003 0.00009 -0.00012 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00098 -0.00099 -0.00011 0.00018 -0.00006 0.00013 0.00005 0.00032 0.00014 0.00017 0.00009 0.00029 0.00014 0.00014 0.00029 0.00009 0.00004 0.00013 0.00000 0.00013 0.00012 0.00036 -0.00005 0.00000 0.00005 0.00041 -0.00005 -0.00036 -0.00010 0.00021 -0.00011 0.00008 0.00038 0.00039 -0.00023 -0.00023 -0.00032 0.00019 -0.00020 0.00000 0.00019 0.00036 -0.00056 0.00004 -0.00006 0.00002 0.00026 -0.00009 -0.00017 -0.00025 0.00012 0.00012 0.00007 0.00007 -0.00014 0.00002 0.00000 0.00003 -0.00070 0.00073 -0.00004 -0.00001 -0.00004 -0.00001 0.00004 0.00001 0.00004 0.00002 -0.00072 0.00075 -0.00072 0.00074 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00039 -0.00038 -0.00040 0.00038 0.00039 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00058 0.00067 -0.00033 0.00009 -0.00016 -0.00003 0.00019 0.00007 0.00010 0.00014 0.00005 -0.00009 -0.00003 -0.00003 0.00004 -0.00001 -0.00001 0.00011 0.00017 0.00006 0.00006 -0.00021 -0.00029 0.00009 0.00019 0.00034 0.00006 -0.00040 0.00015 0.00036 -0.00051 0.00017 -0.00003 -0.00003 -0.00021 -0.00021 0.00032 -0.00031 0.00025 0.00005 0.00002 0.00013 -0.00015 0.00000 -0.00013 0.00013 -0.00005 0.00009 -0.00005 0.00042 -0.00021 -0.00021 0.00010 0.00010 -0.00018 0.00001 -0.00016 0.00018 -0.00005 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00006 -0.00003 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00026 -0.00025 0.00005 0.00031 -0.00021 -0.00005 0.00021 -0.00030 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00156 -0.00032 -0.00045 0.00027 -0.00022 0.00010 0.00023 0.00038 0.00024 0.00031 0.00014 0.00020 0.00011 0.00011 0.00033 0.00008 0.00004 0.00024 0.00017 0.00019 0.00019 0.00015 -0.00034 0.00009 0.00024 0.00075 0.00001 -0.00076 0.00004 0.00057 -0.00061 0.00025 0.00035 0.00036 -0.00045 -0.00045 0.00000 -0.00011 0.00005 0.00006 0.00021 0.00049 -0.00071 0.00004 -0.00019 0.00015 0.00021 0.00001 -0.00022 0.00017 -0.00009 -0.00009 0.00017 0.00017 -0.00032 0.00003 -0.00017 0.00021 -0.00075 0.00078 -0.00004 -0.00001 -0.00004 -0.00001 0.00004 0.00002 0.00004 0.00001 -0.00076 0.00080 -0.00076 0.00081 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00025 -0.00027 -0.00034 -0.00008 -0.00060 0.00034 0.00060 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.44688 2.82593 2.63699 2.37375 2.68174 2.68007 2.82474 2.65203 2.06702 2.66640 2.06516 2.88149 2.08814 2.08814 2.66433 2.67353 2.06890 2.06713 2.08851 2.08505 2.08505 2.02167 2.10068 2.04791 2.13460 2.07038 2.08285 2.12995 2.08875 2.08153 2.11290 1.86341 1.88882 1.88882 1.96662 1.96661 1.88669 2.14699 1.95477 2.18143 2.07758 2.07406 2.13154 2.10498 2.09673 2.08148 2.07003 2.10122 2.11193 1.91441 1.93692 1.93692 1.89025 1.89025 1.89385 -3.14150 -1.02020 1.02039 0.00002 3.14158 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14156 -0.00001 0.00003 3.14158 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 -1.05365 1.05365 1.07033 -3.12491 -1.01761 -1.07034 1.01760 3.12490 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000066 0.002084 0.000630 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.262884e-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 1 2 2 3 4 4 4 5 5 6 6 7 7 7 9 10 10 11 12 12 12 9 7 8 8 5 6 8 9 15 10 16 12 13 14 11 11 17 18 19 20 21 1.8248 1.4956 1.3957 1.256 1.4192 1.4182 1.4947 1.4032 1.0937 1.4108 1.0928 1.5247 1.1049 1.1049 1.4097 1.4147 1.0948 1.0938 1.1051 1.1033 1.1033 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 7 5 5 6 4 4 9 4 4 10 2 2 2 12 12 13 2 2 3 1 1 5 6 6 11 9 9 10 7 7 7 19 19 20 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 8 6 8 8 9 15 15 10 16 16 12 13 14 13 14 14 3 4 4 5 11 11 11 17 17 10 18 18 19 20 21 20 21 21 115.8244 120.3795 117.3309 122.2896 118.5812 119.3381 122.0806 119.6742 119.2302 121.0956 106.751 108.2019 108.2006 112.7043 112.7042 108.0993 123.0197 111.9969 124.9833 119.0246 118.8067 122.1687 120.6042 120.1445 119.2513 118.5922 120.3909 121.0169 109.6774 110.9824 110.9825 108.2935 108.2936 108.5279 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 8 8 8 7 7 6 6 8 8 5 5 8 8 5 5 6 6 4 4 15 15 4 4 16 16 2 2 2 13 13 13 14 14 14 1 1 5 5 6 6 17 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 7 7 7 8 8 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 12 13 14 3 4 9 15 9 15 10 16 10 16 2 3 2 3 1 11 1 11 11 17 11 17 19 20 21 19 20 21 19 20 21 10 18 10 18 9 18 9 -179.9965 -58.4439 58.4517 0.0445 179.9546 0.0024 -179.9991 180.002 0.0005 -0.0026 -180.0009 -180.0022 -0.0004 -179.9545 -0.0466 0.0451 179.953 -180.0011 -0.0011 0.0005 180.0005 0.0014 -179.9988 179.9997 -0.0005 180.0006 -60.3842 60.3854 61.3452 -179.0396 -58.2701 -61.3455 58.2697 179.0392 180.0 -0.0001 0.0 179.9999 -0.0002 -180.0 180.0 -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 0 175.54809999999998 AuxInfo=1/0/N:12,7,10,6,11,5,4,9,8,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3CC3C3C3C3CHHHHHHHHH/rB:;;;s4;s4;s2;s2s3s4;s1s5;s6;s9s10;s7;s7;s7;s5;s6;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.315533 0.000000 5.377828 2.301917 0.000000 4.000477 2.334604 2.384159 0.000000 2.703876 3.633611 2.859034 1.394879 0.000000 4.510746 2.654755 3.619378 1.394984 2.415988 0.000000 7.549377 1.431666 2.718966 3.662928 4.845659 4.084246 0.000000 5.168683 1.368250 1.238262 1.454065 2.468112 2.466955 2.386012 0.000000 1.721042 4.748918 4.251835 2.416024 1.394844 2.789704 6.066800 3.746924 0.000000 3.999814 4.049226 4.796196 2.416057 2.789748 1.394754 5.477760 3.746110 2.416032 0.000000 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0.01284 0.01239 -0.00343 -0.00871 0.00284 0.00995 0.00046 -0.00441 0.00493 -0.01651 -0.00361 -0.00415 0.05445 -0.00565 -0.00787 -0.00771 0.03706 -0.05671 0.04793 0.01885 0.01417 0.00996 -0.00862 -0.06372 -0.00410 0.04594 0.00387 -0.08919 0.05984 0.01233 -0.13218 0.11899 -0.16823 0.06206 -0.05015 0.02213 0.14122 0.32898 -0.24835 0.06727 0.31209 0.96635 -0.53759 -0.41253 0.23518 -0.09009 -0.04766 0.08390 -0.58498 0.08374 0.29261 0.02285 -0.05355 -0.11100 -0.00005 -0.00108 -0.00027 0.00205 0.00397 -0.00411 0.01780 -0.00036 -0.00405 0.01085 0.00000 -0.00103 0.00109 -0.00373 0.00218 0.00040 0.00001 0.00013 0.00007 0.00023 0.00027 0.00029 0.00047 0.00024 0.00019 0.00027 0.00043 0.00386 0.00024 -0.00004 0.00002 0.00002 -0.00403 -0.00073 -0.00299 0.00128 0.00032 0.00166 0.00377 0.01487 0.02377 0.00477 0.01770 -0.00706 -0.04031 0.00664 -0.01049 -0.01433 0.01726 0.01084 0.04478 -0.04453 0.03772 0.08458 0.00287 0.03317 -0.13865 -0.03610 0.05671 -0.00438 -0.07716 0.01799 0.00892 0.01613 0.04105 -0.00120 0.04251 0.00759 -0.01026 -0.78868 0.02100 0.28527 -0.03703 -0.17228 -0.12444 0.16205 -0.72316 1.67789 -0.88577 -0.23467 -0.66790 -0.34882 0.55676 0.14411 0.24213 0.55752 -0.09443 0.06381 0.07611 0.06258 0.40461 -0.28664 -0.11777 -0.08593 -0.06279 0.09911 -0.26582 0.07167 -0.08578 0.15130 -0.05689 -0.17158 -0.08873 -0.16380 0.52444 -0.20354 0.00620 0.01794 0.58194 -0.41122 0.24259 0.29776 -0.11253 0.04315 -0.04986 -0.06930 -0.01786 0.02847 -0.17544 -0.09347 -0.14066 -0.12225 -0.39923 0.01483 0.97481 -0.06980 -0.43834 0.09468 -0.51497 -0.76060 0.96210 0.21215 -0.51344 -1.81730 0.79013 0.55271 -0.67630 0.29737 0.03310 0.05332 0.17518 0.00237 -0.19669 -0.03915 0.00355 0.10630 -0.00239 0.00449 -0.00235 -0.01626 -0.03396 0.01724 -0.09243 -0.00111 0.03282 -0.13273 0.02569 0.00423 -0.00167 -0.00365 -0.00418 -0.00340 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74381 1.22405 0.97438 1.00984 1.08866 0.92312 1.78930 1.79732 1.80234 0.22781 0.22723 0.22755 0.75913 0.86023 0.91618 0.64946 0.81821 0.96093 1.13228 0.85936 0.94490 0.88040 0.99861 1.20080 1.26207 0.14190 0.37993 0.46192 1.13249 0.85919 0.97328 0.85339 1.31395 1.06170 1.01488 0.44394 0.21535 0.37619 1.17427 0.81384 0.75914 0.41859 0.91151 0.93578 0.80416 -0.08065 -0.20475 0.22918 1.17433 0.81395 0.75163 0.54192 0.90830 0.97019 0.75680 0.00165 0.21118 0.19992 1.17435 0.81398 0.75489 0.54970 0.95702 0.93151 0.74146 0.11734 0.08553 0.21990 1.17433 0.81424 0.74974 0.57029 0.70917 0.92345 0.98735 0.00737 0.08929 0.19955 1.17450 0.81385 0.80586 0.17519 0.89136 0.85690 0.74871 0.06634 0.09808 0.16831 1.17435 0.81397 0.75262 0.60238 0.85551 0.91622 0.83525 -0.03933 -0.02228 0.25570 1.17438 0.81411 0.75689 0.50315 0.92092 0.95034 0.75553 -0.07343 0.15780 0.24028 1.17437 0.81405 0.75722 0.50093 0.95603 0.91056 0.75968 0.15257 -0.03869 0.21992 1.17418 0.81434 0.72681 0.67265 0.90619 0.89316 0.93858 0.17307 0.15710 0.22750 0.51751 0.25561 0.51755 0.25554 0.50974 0.19762 0.51472 0.20653 0.51892 0.23987 0.51561 0.22557 0.51158 0.26995 0.51268 0.25855 0.51265 0.25861 -1.6369 3.1129 -0.0001 3.5170 -67.4597 -77.5624 -78.0456 1.6875 -0.0040 -0.0034 6.8962 -3.2065 -3.6897 1.6875 -0.0040 -0.0034 -117.1322 43.7094 0.0059 -2.5401 20.5417 0.0024 -26.6603 2.1427 -0.0009 -0.0051 -3308.1728 -673.5867 -92.7627 172.1023 -0.0326 98.8974 -0.0244 0.0332 0.0022 -689.6650 -608.0533 -134.7182 -0.0104 -0.0024 33.8130 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.54809999999998 AuxInfo=1/0/N:12,7,10,6,11,5,4,9,8,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3CC3C3C3C3CHHHHHHHHH/rB:;;;s4;s4;s2;s2s3s4;s1s5;s6;s9s10;s7;s7;s7;s5;s6;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.470639 0.000000 5.452809 2.331498 0.000000 4.108878 2.396793 2.442162 0.000000 2.789923 3.694741 2.875731 1.419229 0.000000 4.632565 2.776644 3.714644 1.418181 2.461953 0.000000 7.722372 1.495589 2.747278 3.776347 4.935966 4.271720 0.000000 5.272602 1.395675 1.255990 1.494662 2.489196 2.551457 2.450155 0.000000 1.824833 4.823384 4.277288 2.426642 1.403190 2.807744 6.178238 3.776780 0.000000 4.107327 4.187418 4.886763 2.445970 2.834379 1.410834 5.682554 3.833342 2.428518 0.000000 2.792224 5.048853 5.127821 2.833211 2.462242 2.454424 6.517576 4.327069 1.409728 1.414729 0.000000 8.894643 2.424045 4.237561 4.808548 6.116929 4.905338 1.524714 3.720917 7.229900 6.265677 7.322017 0.000000 7.824367 2.118978 2.685038 4.085419 5.095512 4.744870 1.104939 2.701114 6.387979 6.128805 6.851409 2.201400 0.000000 7.825458 2.118962 2.685674 4.085913 5.096321 4.745250 1.104939 2.701151 6.388899 6.129391 6.852235 2.201399 1.788954 0.000000 2.946392 4.038387 2.538580 2.175180 1.093691 3.446738 5.040845 2.667741 2.189806 3.927946 3.460137 6.385083 5.058955 5.059801 0.000000 5.725227 2.414319 4.021805 2.172303 3.445289 1.092763 3.823584 2.767651 3.900394 2.185650 3.450018 4.150219 4.415771 4.415815 4.337963 0.000000 4.963301 4.837042 5.852727 3.440609 3.929150 2.177233 6.303821 4.724452 3.420007 1.094795 2.171103 6.661314 6.813760 6.814259 5.022738 2.525021 0.000000 2.916977 6.118898 6.197353 3.926904 3.447756 3.449828 7.596057 5.420520 2.178006 2.189165 1.093753 8.351638 7.933056 7.933944 4.359369 4.362228 2.513356 0.000000 9.831954 3.396063 4.876974 5.791694 7.042466 5.986245 2.163504 4.581073 8.218151 7.358097 8.383125 1.105104 2.549962 2.549962 7.201895 5.253923 7.766400 9.424809 0.000000 8.977969 2.679624 4.662835 4.906568 6.252822 4.816667 2.178679 4.001826 7.269151 6.108454 7.236954 1.103262 3.115241 2.549621 6.622108 3.978346 6.405123 8.226765 1.789925 0.000000 8.977016 2.679635 4.662470 4.906153 6.252160 4.816288 2.178680 4.001801 7.268339 6.107860 7.236168 1.103263 2.549627 3.115242 6.621460 3.978293 6.404586 8.225903 1.789926 1.791073 0.000000 2.0468894 0.3507890 0.3006178 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= 141 141 141 141 141 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 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= 4465 NPrTT= 22433 LenC2= 4034 LenP2D= 13711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.04D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -957.880852225436 -957.871370478549 0.009481746887 -958.038396634958 -0.167026156409 -957.984294580634 0.054102054324 -958.128572965337 -0.144278384703 -958.139570244838 -0.010997279501 -958.140727594284 -0.001157349446 -958.140892302466 -0.000164708182 -958.140896794110 -0.000004491644 -958.141020782404 -0.000123988295 -958.141019926465 0.000000855939 -958.141021133867 -0.000001207402 -958.141021093920 0.000000039948 -958.141021152777 -0.000000058857 -958.141021155154 -0.000000002377 -958.141021155268 -0.000000000113 -958.141021155272 -0.000000000005 -958.141021155286 -0.000000000014 -958.141021155 18 9.552641834444e+02 -3.723871743443e+03 1.076430405463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 4160749568 MDV= 4103082439 LenX= 4103082439 LenY= 4103060682 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.44007863e-01 1.22469474e+00 -4.28390649e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.037214366 -0.025022480 -0.000002554 0.006217572 0.020923944 -0.000035530 -0.008273900 -0.027675396 -0.000040632 0.001970985 0.008985828 -0.000081865 0.006624989 -0.015810596 0.000001364 -0.001743465 0.021761003 -0.000000389 -0.026533043 -0.007940597 -0.000053589 0.004279018 -0.001111835 0.000138895 -0.027861275 0.016081187 0.000011336 -0.000485626 0.004994032 0.000008491 0.013402445 0.010091165 -0.000007013 0.004789844 0.008734880 -0.000039501 0.000212744 -0.007472085 -0.003364270 0.000201214 -0.007515769 0.003423122 -0.003331516 -0.004522153 -0.000000308 -0.006893952 -0.003289174 0.000003507 0.001228481 0.005579106 -0.000000079 0.006188504 0.000421407 0.000002173 -0.005638620 -0.002981882 -0.000004866 -0.000775767 0.002903612 0.005982069 -0.000792996 0.002865803 -0.005940359 0.037214366 0.010412453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -958.152951105875 -958.153027350669 -0.000076244794 -958.153027137277 0.000000213392 -958.153120415023 -0.000093277746 -958.153117854500 0.000002560523 -958.153120791301 -0.000002936801 -958.153120786950 0.000000004351 -958.153120840526 -0.000000053576 -958.153120840727 -0.000000000201 -958.153120840858 -0.000000000131 -958.153120840878 -0.000000000020 -958.153120841 11 9.544379117508e+02 -3.693417548760e+03 1.061775319340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 4160749568 MDV= 4103082439 LenX= 4103082439 LenY= 4103060682 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= 10731 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -100.708267 -18.811452 -18.764772 -10.035400 -9.979008 -9.962671 -9.943175 -9.935845 -9.932200 -9.931505 -9.928307 -9.901607 -9.187258 -7.013083 -6.999290 -6.998890 -1.012273 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-0.00284 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22402 0.97465 1.01031 1.08886 0.92923 1.78891 1.79609 1.80247 0.22836 0.22777 0.22787 0.74746 0.83917 0.91385 0.69719 0.83379 0.98030 1.13240 0.85927 0.95014 0.90297 0.97789 1.18094 1.25546 0.16976 0.38761 0.47040 1.13253 0.85915 0.97541 0.86088 1.30679 1.05060 1.01713 0.44643 0.22103 0.38278 1.17436 0.81391 0.75598 0.46360 0.88945 0.92319 0.79435 -0.07826 -0.20889 0.23656 1.17437 0.81397 0.75305 0.55885 0.89749 0.96807 0.75028 -0.00492 0.20402 0.20560 1.17439 0.81402 0.75461 0.56458 0.94912 0.91925 0.73914 0.11782 0.08792 0.22290 1.17444 0.81421 0.75110 0.59999 0.68449 0.90834 0.98007 0.02039 0.09009 0.19947 1.17460 0.81388 0.80468 0.22884 0.87290 0.84610 0.73398 0.06087 0.08974 0.17396 1.17450 0.81397 0.75068 0.64231 0.82377 0.88639 0.82399 -0.03852 -0.05144 0.25336 1.17441 0.81415 0.75709 0.51579 0.90879 0.94378 0.75292 -0.06724 0.15255 0.24382 1.17441 0.81409 0.75760 0.52236 0.95147 0.89935 0.75566 0.15085 -0.03436 0.22468 1.17421 0.81436 0.72601 0.68295 0.89819 0.88713 0.93607 0.17082 0.15483 0.22892 0.51266 0.25525 0.51267 0.25526 0.50508 0.19923 0.51098 0.21369 0.51429 0.24793 0.51092 0.22826 0.50708 0.27802 0.50875 0.26093 0.50875 0.26093 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 O O C C C C C C C C C H H H H H H H H H -0.054135 -0.286838 -0.252727 0.235750 -0.320773 -0.343750 -0.222599 0.200444 -0.079023 -0.196060 -0.216114 -0.673499 0.232095 0.232075 0.295698 0.275333 0.237777 0.260815 0.214904 0.230312 0.230315 0.00000 -8.31089586e-01 1.26964690e+00 4.82361399e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1124 3.2271 0.0001 3.8570 -67.5683 -77.3248 -78.6094 3.3294 0.0001 -0.0008 6.9326 -2.8240 -4.1086 3.3294 0.0001 -0.0008 -133.7017 44.1297 0.0080 -5.2625 24.4419 -0.0022 -29.0868 2.2655 -0.0028 -0.0078 -3451.0400 -698.8367 -94.0559 200.8179 0.2478 112.3642 0.0034 0.2616 -0.0112 -717.5328 -636.6256 -140.4346 -0.0252 0.0810 36.1173 0 -958.1531208 6.069E-9 1.265E-4 5.1541939,-2.0995676,-3.0546262,2.4753496,0.0000886,-0.0005975 C01 [X(C9H9Cl1O2)] -0.8310896 1.2696469 0.0000482 @ -0.000253002 0.000158141 -0.000000337 0.000184552 -0.000093012 0.000053313 -0.000063070 -0.000254414 0.000072665 0.000058439 -0.000076395 0.000050817 -0.000229384 0.000249129 0.000008208 -0.000080260 -0.000093259 0.000008801 0.000060626 -0.000018270 0.000004555 -0.000158108 0.000293200 -0.000189085 0.000525216 -0.000382024 -0.000004443 0.000109345 0.000103322 -0.000004705 -0.000096892 0.000064918 0.000000958 -0.000048145 -0.000061106 0.000000387 -0.000032848 -0.000012269 -0.000034396 -0.000038591 -0.000012504 0.000033547 0.000033222 -0.000086439 -0.000000051 -0.000004881 0.000082724 0.000000032 -0.000019989 0.000023188 -0.000000475 0.000071136 0.000039944 0.000000311 -0.000071327 -0.000021695 -0.000000413 0.000026582 0.000049017 0.000042881 0.000027377 0.000047803 -0.000042570 175.54809999999998 AuxInfo=1/0/N:12,7,10,6,11,5,4,9,8,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3CC3C3C3C3CHHHHHHHHH/rB:;;;s4;s4;s2;s2s3s4;s1s5;s6;s9s10;s7;s7;s7;s5;s6;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000070785 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.54809999999998 0 1 AuxInfo=1/0/N:12,7,10,6,11,5,4,9,8,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3CC3C3C3C3CHHHHHHHHH/rB:;;;s4;s4;s2;s2s3s4;s1s5;s6;s9s10;s7;s7;s7;s5;s6;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7357.inp" -scrdir="/scratch/" chk=000070785-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 1 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 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| 0.000492 0.000132 0.016271 0.005488 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.834454e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 719.0512124940 146 336 146 48 48 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 0 175.54809999999998 AuxInfo=1/0/N:12,7,10,6,11,5,4,9,8,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3CC3C3C3C3CHHHHHHHHH/rB:;;;s4;s4;s2;s2s3s4;s1s5;s6;s9s10;s7;s7;s7;s5;s6;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.470638 0.000000 5.452809 2.331498 0.000000 4.108877 2.396793 2.442162 0.000000 2.789923 3.694740 2.875730 1.419229 0.000000 4.632565 2.776644 3.714644 1.418180 2.461954 0.000000 7.722371 1.495589 2.747278 3.776346 4.935965 4.271719 0.000000 5.272601 1.395674 1.255991 1.494661 2.489196 2.551456 2.450154 0.000000 1.824833 4.823383 4.277288 2.426641 1.403190 2.807744 6.178238 3.776779 0.000000 4.107326 4.187418 4.886763 2.445970 2.834379 1.410835 5.682554 3.833342 2.428518 0.000000 2.792223 5.048852 5.127820 2.833210 2.462241 2.454425 6.517576 4.327069 1.409728 1.414729 0.000000 8.894643 2.424046 4.237562 4.808548 6.116930 4.905338 1.524715 3.720917 7.229901 6.265678 7.322017 0.000000 7.824367 2.118979 2.685039 4.085420 5.095513 4.744870 1.104940 2.701114 6.387979 6.128805 6.851409 2.201400 0.000000 7.825458 2.118962 2.685674 4.085913 5.096321 4.745249 1.104939 2.701151 6.388898 6.129391 6.852234 2.201399 1.788954 0.000000 2.946392 4.038387 2.538580 2.175180 1.093690 3.446737 5.040845 2.667741 2.189806 3.927947 3.460137 6.385083 5.058955 5.059801 0.000000 5.725226 2.414318 4.021804 2.172302 3.445289 1.092763 3.823583 2.767650 3.900394 2.185651 3.450018 4.150219 4.415771 4.415815 4.337963 0.000000 4.963301 4.837042 5.852727 3.440609 3.929151 2.177233 6.303821 4.724452 3.420008 1.094795 2.171103 6.661314 6.813760 6.814259 5.022738 2.525021 0.000000 2.916977 6.118897 6.197353 3.926904 3.447756 3.449828 7.596057 5.420520 2.178006 2.189164 1.093754 8.351639 7.933056 7.933945 4.359370 4.362228 2.513357 0.000000 9.831954 3.396063 4.876974 5.791694 7.042466 5.986244 2.163504 4.581073 8.218151 7.358098 8.383124 1.105103 2.549962 2.549962 7.201895 5.253923 7.766399 9.424809 0.000000 8.977968 2.679624 4.662835 4.906567 6.252821 4.816666 2.178679 4.001826 7.269151 6.108454 7.236954 1.103262 3.115241 2.549621 6.622107 3.978346 6.405123 8.226765 1.789925 0.000000 8.977016 2.679636 4.662470 4.906154 6.252160 4.816288 2.178681 4.001801 7.268339 6.107861 7.236168 1.103264 2.549627 3.115242 6.621460 3.978293 6.404586 8.225904 1.789926 1.791073 0.000000 C9H9ClO2 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 0 175.54809999999998 AuxInfo=1/0/N:12,7,10,6,11,5,4,9,8,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21ClOO1C3C3C3CC3C3C3C3CHHHHHHHHH/rB:;;;s4;s4;s2;s2s3s4;s1s5;s6;s9s10;s7;s7;s7;s5;s6;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0468895 0.3507890 0.3006178 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= 4465 NPrTT= 22433 LenC2= 4034 LenP2D= 13711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.04D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -957.911177805335 -957.869743435341 0.041434369994 -958.040463664617 -0.170720229276 -957.994146050875 0.046317613742 -958.132661306408 -0.138515255533 -958.151810918878 -0.019149612470 -958.152758505465 -0.000947586587 -958.153001275147 -0.000242769682 -958.153012983812 -0.000011708665 -958.153014323052 -0.000001339240 -958.153088234864 -0.000073911812 -958.153088299142 -0.000000064278 -958.153088274539 0.000000024603 -958.153088444680 -0.000000170141 -958.153088463229 -0.000000018549 -958.153088464194 -0.000000000964 -958.153088464235 -0.000000000041 -958.153088464242 -0.000000000008 -958.153088464 18 9.544378153058e+02 -3.693417179663e+03 1.061775063399e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 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= 10731 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177104. 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= 10731 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= 7.13D-15 1.52D-09 XBig12= 2.91D+02 1.05D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.13D-15 1.52D-09 XBig12= 1.15D+02 2.94D+00. 63 vectors produced by pass 2 Test12= 7.13D-15 1.52D-09 XBig12= 5.63D-01 1.67D-01. 63 vectors produced by pass 3 Test12= 7.13D-15 1.52D-09 XBig12= 3.83D-04 2.34D-03. 48 vectors produced by pass 4 Test12= 7.13D-15 1.52D-09 XBig12= 5.36D-08 2.56D-05. 10 vectors produced by pass 5 Test12= 7.13D-15 1.52D-09 XBig12= 5.46D-12 3.31D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.52D-09 XBig12= 1.33D-15 6.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 312 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.984 2.061 117.735 -0.028 0.001 53.255 277.579 8.431 256.148 -0.064 -0.006 79.058 (Enter /mnt/data/applications/G09/g09/l716.exe) PT620.500S Fri Jun 9 01:59:08 2017 -100.70829 -18.81145 -18.76477 -10.03539 -9.97901 -9.96268 -9.94318 -9.93585 -9.93220 -9.93151 -9.92831 -9.90161 -9.18727 -7.01310 -6.99931 -6.99891 -1.01227 -0.93452 -0.82110 -0.77331 -0.72214 -0.70214 -0.68079 -0.61256 -0.56822 -0.56224 -0.51621 -0.48686 -0.45221 -0.44170 -0.43322 -0.41054 -0.40247 -0.39592 -0.38915 -0.36524 -0.35699 -0.35647 -0.34088 -0.33168 -0.32626 -0.30696 -0.29630 -0.27409 -0.26259 -0.25055 -0.23470 -0.23242 -0.09683 -0.05803 -0.02166 -0.00761 0.05005 0.08325 0.09044 0.10035 0.10383 0.12128 0.13471 0.14915 0.15432 0.15754 0.17036 0.18199 0.18388 0.18913 0.19779 0.22446 0.23787 0.24454 0.25005 0.26448 0.26951 0.27689 0.28529 0.29445 0.31249 0.32372 0.32469 0.33340 0.34544 0.35797 0.36309 0.37872 0.37922 0.38122 0.39716 0.40788 0.44089 0.44999 0.45613 0.47152 0.47899 0.49984 0.52515 0.53989 0.58733 0.60242 0.61780 0.63894 0.67022 0.68467 0.71334 0.72797 0.75454 0.76965 0.80793 0.83086 0.85434 0.86061 0.87145 0.90825 0.94137 0.95119 0.95747 1.02116 1.02499 1.05860 1.05924 1.07417 1.08714 1.11263 1.14914 1.21049 1.24920 1.27493 1.30512 1.44346 1.66265 1.74728 5.87010 5.90226 5.90434 8.80336 22.24530 22.46199 22.48655 22.52071 22.58206 22.61094 22.64037 22.67000 22.75567 41.50815 41.54949 217.70522 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 O O C C C C C C C C C H H H H H H H H H -0.054181 -0.286868 -0.252756 0.235713 -0.320820 -0.343636 -0.222660 0.200530 -0.078961 -0.196045 -0.216154 -0.673412 0.232103 0.232082 0.295719 0.275277 0.237767 0.260816 0.214883 0.230300 0.230303 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O C C C C C C C C C -0.054181 -0.286868 -0.252756 0.235713 -0.025102 -0.068360 0.241525 0.200530 -0.078961 0.041722 0.044662 0.002074 0.00000 9.31431353e-01 1.19824173e+00 -4.81509849e-05 1.69984316e+02 2.06081668e+00 1.17735174e+02 -2.83901349e-02 1.16637216e-03 5.32550022e+01 -28.4326 -7.6348 -2.3360 -0.0034 -0.0021 0.0005 14.4542 60.0853 89.6833 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 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