Gaussian 09 GINC-KIMIK2022 CBGUSER 000295439 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.4668999999999 0 1 AuxInfo=1/0/N:15,12,14,11,10,13,9,16,17,1,2,3,7,8,4,5,6/E:(10,11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1,17.1/rA:24ClClClO1O1O1NNC3C3C3C3C3C3CC3CHHHHHHH/rB:;;;;;;s5s6;s7;s9;s9;s10;s8s11;s12s13;s10;s4s7;s1s2s3s16;s11;s12;s7;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13508.inp" -scrdir="/scratch/" chk=000295439.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 3 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 17 17 17 16 8 8 9 16 20 13 10 11 12 15 13 18 14 19 14 21 22 23 24 17 1.7571 1.7573 1.7338 1.2055 1.2212 1.2176 1.4351 1.396 1.026 1.4843 1.4254 1.4017 1.4001 1.4923 1.4007 1.1053 1.3961 1.0922 1.3985 1.0956 1.101 1.1015 1.101 1.5583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 9 9 16 5 5 6 7 7 10 9 9 12 9 9 13 10 10 14 8 8 11 12 12 13 10 10 10 22 22 23 4 4 7 1 1 1 2 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 20 20 6 13 13 10 11 11 12 15 15 13 18 18 14 19 19 11 14 14 13 21 21 22 23 24 23 24 24 7 17 17 2 3 16 3 16 16 124.9901 115.9334 119.0765 124.9984 117.1085 117.8931 118.4492 121.3735 120.1773 118.8999 121.7307 119.3693 119.07 121.6204 119.3096 121.3782 119.5686 119.0533 119.1528 119.1639 121.6832 118.7913 121.0214 120.1873 111.9551 112.3801 111.9512 105.8927 108.3797 105.8938 126.3079 120.9871 112.705 108.4056 109.4214 109.7984 109.4085 109.7558 110.0248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 16 16 20 20 9 9 20 20 5 5 6 6 7 7 11 11 7 7 10 10 9 9 15 15 9 9 9 12 12 12 9 9 18 18 10 10 19 19 8 8 11 11 4 4 4 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 9 9 9 9 16 16 16 16 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 10 11 10 11 4 17 4 17 11 14 11 14 12 15 12 15 13 18 13 18 14 19 14 19 22 23 24 22 23 24 8 14 8 14 13 21 13 21 12 21 12 21 1 2 3 1 2 3 -179.9367 0.075 -0.0085 -179.9968 0.0018 -179.996 -179.9243 0.0778 179.9951 -0.0033 -0.0171 179.9845 -179.9833 0.0171 0.0051 -179.9945 179.9815 -0.0236 -0.0066 179.9883 -0.0008 -179.9995 179.9989 0.0002 60.9442 179.9755 -60.9944 -119.0554 -0.0241 119.0059 -179.9945 0.0039 0.0105 -179.9912 -0.002 179.9987 179.9968 -0.0026 179.9988 -0.0019 0.0004 179.9998 -120.5295 120.402 -0.0423 59.4685 -59.6 179.9558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 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 24 24 24 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= 8256 NPrTT= 40845 LenC2= 6968 LenP2D= 22038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.95D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00576 0.00868 0.01227 0.01484 0.01489 0.01651 0.01730 0.01744 0.01890 0.02073 0.02083 0.02111 0.02111 0.02126 0.04004 0.07067 0.07282 0.08754 0.09745 0.10834 0.15091 0.15894 0.15976 0.16000 0.16001 0.16002 0.16021 0.16145 0.21382 0.22388 0.23070 0.23789 0.24648 0.24990 0.25000 0.25004 0.25044 0.25071 0.25170 0.25534 0.26139 0.29417 0.29845 0.32726 0.33223 0.33362 0.33506 0.33571 0.33720 0.34175 0.34442 0.34568 0.37260 0.40754 0.41481 0.43419 0.43443 0.45198 0.45572 0.45891 0.46103 0.54065 0.80448 0.95664 0.99790 RFO step: Lambda=-3.21581044D-07. 1 2 0.00055440 0.00000018 0.00000019 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.56349 3.56344 3.44155 2.36956 2.44119 2.43626 2.68985 2.61231 1.93452 2.81004 2.70960 2.67389 2.67112 2.86795 2.66058 2.06210 2.66162 2.06931 2.66231 2.06419 2.09450 2.08114 2.09450 2.96872 2.23004 2.02152 2.03163 2.16680 2.05408 2.06230 2.04253 2.13071 2.10995 2.06512 2.11437 2.10369 2.06166 2.12278 2.09875 2.12874 2.07118 2.08327 2.06576 2.07294 2.14449 2.05642 2.13367 2.09309 1.95560 1.93267 1.95560 1.86649 1.88234 1.86649 2.20698 2.11140 1.96481 1.87894 1.91238 1.90787 1.91240 1.90769 1.94341 -3.14146 0.00015 0.00024 -3.14134 -0.00026 3.14146 3.14123 -0.00024 3.14131 -0.00027 0.00029 -3.14129 -3.14157 0.00002 0.00001 -3.14158 3.14156 -0.00003 -0.00001 3.14158 0.00000 -3.14159 3.14159 0.00000 1.05922 3.14151 -1.05939 -2.08238 -0.00009 2.08220 -3.14157 0.00001 0.00002 -3.14158 0.00000 3.14159 3.14159 -0.00001 3.14158 -0.00001 0.00000 3.14159 -2.11635 2.11438 -0.00094 1.02512 -1.02734 3.14053 0.00012 0.00011 -0.00006 0.00008 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00020 0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00004 0.00000 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00016 0.00011 -0.00004 -0.00006 0.00005 -0.00002 -0.00003 -0.00007 0.00009 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00004 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00008 -0.00003 -0.00005 0.00004 0.00006 -0.00004 0.00007 -0.00006 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00006 0.00006 0.00023 0.00002 0.00005 0.00005 -0.00001 -0.00003 0.00002 0.00006 0.00004 0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00001 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 0.00006 -0.00001 -0.00005 0.00010 -0.00004 -0.00006 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00004 -0.00004 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00003 0.00008 -0.00005 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00023 -0.00005 -0.00017 0.00013 0.00011 -0.00005 0.00011 -0.00006 -0.00022 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00007 0.00006 -0.00006 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00005 -0.00004 0.00001 0.00016 0.00007 0.00012 0.00034 0.00031 -0.00049 0.00009 -0.00004 -0.00005 -0.00008 0.00000 0.00002 0.00055 0.00004 0.00002 0.00000 0.00002 -0.00004 0.00000 0.00008 0.00001 -0.00009 -0.00003 0.00002 0.00000 0.00002 0.00072 0.00025 -0.00008 -0.00017 0.00005 -0.00002 -0.00003 -0.00017 0.00020 -0.00004 -0.00003 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00006 -0.00007 0.00001 -0.00006 -0.00002 0.00009 -0.00010 0.00003 0.00007 0.00003 -0.00008 0.00003 0.00006 -0.00009 0.00006 0.00000 -0.00002 0.00002 -0.00007 0.00012 -0.00010 0.00014 -0.00011 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00006 -0.00011 0.00006 -0.00011 0.00023 0.00023 -0.00022 -0.00022 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00007 -0.00001 0.00003 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00046 -0.00025 -0.00036 -0.00030 -0.00009 -0.00021 0.00039 0.00037 -0.00027 0.00010 0.00002 0.00000 -0.00009 -0.00003 0.00004 0.00061 0.00008 0.00003 -0.00001 0.00003 -0.00008 0.00002 0.00009 0.00001 -0.00013 -0.00003 0.00001 0.00000 0.00001 0.00065 0.00031 -0.00009 -0.00022 0.00015 -0.00006 -0.00009 -0.00015 0.00021 -0.00005 -0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00007 -0.00009 0.00002 -0.00011 -0.00006 0.00017 -0.00014 0.00005 0.00009 0.00003 -0.00010 0.00003 0.00007 -0.00008 0.00006 0.00023 -0.00007 -0.00016 0.00006 0.00023 -0.00016 0.00025 -0.00017 -0.00020 0.00001 -0.00001 0.00000 -0.00001 0.00011 -0.00018 0.00012 -0.00017 0.00025 0.00026 -0.00025 -0.00025 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00006 0.00000 0.00003 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00041 -0.00029 -0.00036 -0.00014 -0.00002 -0.00009 3.56388 3.56380 3.44129 2.36966 2.44120 2.43626 2.68977 2.61228 1.93455 2.81065 2.70969 2.67392 2.67111 2.86798 2.66050 2.06212 2.66172 2.06933 2.66217 2.06416 2.09451 2.08113 2.09452 2.96937 2.23035 2.02143 2.03141 2.16695 2.05402 2.06221 2.04238 2.13092 2.10989 2.06510 2.11440 2.10368 2.06163 2.12278 2.09877 2.12881 2.07109 2.08328 2.06565 2.07288 2.14466 2.05628 2.13372 2.09319 1.95563 1.93257 1.95563 1.86656 1.88226 1.86656 2.20721 2.11132 1.96465 1.87899 1.91260 1.90771 1.91265 1.90752 1.94321 -3.14145 0.00014 0.00024 -3.14135 -0.00015 3.14128 3.14134 -0.00041 3.14157 -0.00001 0.00004 -3.14154 -3.14159 0.00001 0.00000 -3.14158 3.14158 0.00000 -0.00001 3.14159 0.00000 -3.14159 3.14159 0.00000 1.05921 3.14153 -1.05934 -2.08238 -0.00006 2.08226 -3.14158 0.00001 0.00001 3.14159 0.00000 3.14159 3.14159 -0.00001 3.14158 -0.00001 0.00000 3.14159 -2.11675 2.11409 -0.00130 1.02499 -1.02735 3.14045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000041 0.002325 0.000554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.939069e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 17 17 17 16 8 8 9 16 20 13 10 11 12 15 13 18 14 19 14 21 22 23 24 17 1.8857 1.8857 1.8212 1.2539 1.2918 1.2892 1.4234 1.3824 1.0237 1.487 1.4339 1.415 1.4135 1.5177 1.4079 1.0912 1.4085 1.095 1.4088 1.0923 1.1084 1.1013 1.1084 1.571 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 9 9 16 5 5 6 7 7 10 9 9 12 9 9 13 10 10 14 8 8 11 12 12 13 10 10 10 22 22 23 4 4 7 1 1 1 2 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 20 20 6 13 13 10 11 11 12 15 15 13 18 18 14 19 19 11 14 14 13 21 21 22 23 24 23 24 24 7 17 17 2 3 16 3 16 16 127.7716 115.8245 116.4039 124.1487 117.6903 118.161 117.0283 122.0807 120.891 118.3225 121.1447 120.5328 118.1244 121.6263 120.2493 121.9677 118.6699 119.3623 118.3593 118.7706 122.8701 117.8242 122.2503 119.9255 112.0478 110.7339 112.0476 106.9422 107.8499 106.9422 126.4506 120.9741 112.5753 107.6551 109.5712 109.3129 109.5726 109.3025 111.3494 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 = 0.0|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 16 16 20 20 9 9 20 20 5 5 6 6 7 7 11 11 7 7 10 10 9 9 15 15 9 9 9 12 12 12 9 9 18 18 10 10 19 19 8 8 11 11 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 9 9 9 9 16 16 16 16 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 10 11 10 11 4 17 4 17 11 14 11 14 12 15 12 15 13 18 13 18 14 19 14 19 22 23 24 22 23 24 8 14 8 14 13 21 13 21 12 21 12 21 1 2 3 1 2 -179.9922 0.0086 0.0138 -179.9854 -0.015 179.9924 179.979 -0.0136 179.984 -0.0155 0.0166 -179.9829 -179.9987 0.0014 0.0006 -179.9994 179.9984 -0.0015 -0.0008 179.9993 -0.0001 -179.9998 179.9999 0.0002 60.6886 179.995 -60.6987 -119.3114 -0.0049 119.3013 -179.9989 0.0006 0.001 180.0005 -0.0001 179.9998 179.9996 -0.0005 179.9993 -0.0006 -0.0002 179.9999 -121.2578 121.1449 -0.0539 58.7353 -58.8621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.4668999999999 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0.21500 -0.25416 0.07252 0.23661 -0.03152 -0.07449 0.07188 -0.19204 -0.17871 -0.95217 0.27027 -0.80612 0.70329 0.20235 0.25554 0.31391 0.12163 -0.63740 0.40847 0.06895 -1.94960 -0.49731 -0.83341 -0.56894 0.07507 0.78389 0.54638 0.26856 -0.45626 0.14036 -0.19803 0.04011 0.02682 0.17763 0.04087 -0.01001 0.01138 0.01383 0.00207 0.00268 -0.00055 0.00407 0.01005 0.01706 -0.05977 0.00284 0.02656 -0.07806 -0.01762 0.00779 0.03171 0.04025 -0.10390 0.06873 -0.03458 -0.02573 0.00572 0.00144 -0.00479 0.00333 0.00420 -0.01206 0.00060 0.00525 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74386 1.22398 0.97461 1.01097 1.09097 0.90234 1.80167 1.79739 1.78915 0.22706 0.22734 0.22817 0.91372 0.86002 0.75357 0.90293 0.78604 0.57938 0.74386 1.22398 0.97461 1.01097 1.09096 0.90237 1.80166 1.79741 1.78913 0.22706 0.22734 0.22817 0.91366 0.86022 0.75336 0.90297 0.78640 0.57918 0.74386 1.22398 0.97488 1.01015 1.09695 0.89383 1.79868 1.78597 1.80344 0.22697 0.22839 0.22656 0.87996 0.71377 0.94019 0.80898 0.49222 0.90640 1.13246 0.85918 0.97766 0.83815 1.28551 1.11267 1.00978 0.37310 0.21097 0.35198 1.13260 0.85893 0.98198 0.90617 0.93614 1.36785 1.04610 0.17355 0.42621 0.35545 1.13260 0.85892 0.98322 0.90607 1.29418 1.01319 1.04186 0.37822 0.21411 0.34984 1.15911 0.83115 0.81911 0.75961 0.96877 0.98670 1.16668 0.14772 0.13679 0.48129 1.15949 0.83051 0.90109 0.55976 0.99093 1.00984 0.98290 0.09968 0.13986 0.29324 1.17435 0.81395 0.76002 0.34579 0.80371 0.95490 0.82695 -0.08757 -0.16642 0.20175 1.17435 0.81392 0.75689 0.37693 0.93050 0.89831 0.77122 -0.06235 -0.17418 0.21107 1.17429 0.81396 0.74767 0.60653 0.91525 0.97558 0.75427 0.09050 0.19782 0.21104 1.17436 0.81402 0.75329 0.54434 0.91764 0.94532 0.76758 0.02194 0.18884 0.24223 1.17435 0.81386 0.76521 0.38132 0.90084 0.84481 0.84456 -0.19062 -0.13117 0.23016 1.17435 0.81402 0.75397 0.55697 0.96986 0.91084 0.74939 0.16623 0.09508 0.21236 1.17413 0.81429 0.72090 0.74250 0.92811 0.89944 0.92975 0.24894 0.18879 0.20738 1.17442 0.81415 0.78465 0.14956 0.88482 0.86353 0.77421 -0.11090 0.06334 0.14199 1.17445 0.81360 0.69091 1.13069 0.92625 0.82755 0.80747 0.25717 0.25237 0.16994 0.48982 0.15985 0.51619 0.23629 0.48821 0.16007 0.50618 0.20756 0.50863 0.24974 0.50968 0.23350 0.50862 0.24972 2.4006 -7.2377 0.0007 7.6254 -132.4172 -117.2052 -118.0332 8.6732 -0.0124 -0.0042 -9.8653 5.3466 4.5187 8.6732 -0.0124 -0.0042 -203.2232 -63.1348 0.1433 -70.8818 -50.6834 0.0752 -83.4119 2.8202 0.0693 -0.0166 -6982.8330 -1700.6837 -412.1640 128.8909 -0.0941 3.6346 0.2514 0.1573 0.2894 -1401.6979 -1145.5146 -361.0831 0.1340 -0.0677 -60.0496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.4668999999999 AuxInfo=1/0/N:15,12,14,11,10,13,9,16,17,1,2,3,7,8,4,5,6/E:(10,11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1,17.1/rA:24ClClClO1O1O1NNC3C3C3C3C3C3CC3CHHHHHHH/rB:;;;;;;s5s6;s7;s9;s9;s10;s8s11;s12s13;s10;s4s7;s1s2s3s16;s11;s12;s7;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.044448 0.000000 3.028773 3.028775 0.000000 3.791278 3.790231 2.945549 0.000000 8.917498 8.917396 9.109915 6.167964 0.000000 7.675960 7.675278 7.309515 4.406084 2.280488 0.000000 3.140995 3.142107 4.059584 2.354353 6.094281 5.108153 0.000000 7.755428 7.755093 7.824573 4.880542 1.291821 1.289213 4.969682 0.000000 4.432035 4.432896 5.321649 3.001489 4.800793 4.180282 1.423410 3.777657 0.000000 5.113428 5.114986 6.496166 4.410531 5.033736 5.040173 2.436598 4.301823 1.433861 0.000000 5.364036 5.364090 5.701030 2.897790 3.643315 2.766111 2.483467 2.486431 1.414962 2.478171 0.000000 6.462373 6.463686 7.747510 5.382667 4.174214 4.796025 3.725728 3.773202 2.444801 1.413497 2.831082 0.000000 6.648865 6.649019 7.103582 4.257183 2.380190 2.383864 3.745199 1.487012 2.421258 2.814812 1.407916 2.412671 0.000000 7.151113 7.151820 8.036728 5.350487 2.766884 3.649190 4.262664 2.492513 2.840270 2.467764 2.473881 1.408471 1.408831 0.000000 4.806340 4.808779 6.669882 5.181595 6.518515 6.529904 2.865800 5.819434 2.571028 1.517651 3.871738 2.545760 4.332428 3.853125 0.000000 2.825494 2.825290 2.804972 1.253916 6.611583 5.170139 1.382376 5.372368 2.519432 3.762079 3.023506 4.955817 4.426211 5.252023 4.229860 0.000000 1.885719 1.885690 1.821191 2.463306 8.177579 6.713374 2.458931 6.942891 3.846925 4.850595 4.567157 6.180099 5.957133 6.673043 4.876273 1.570979 0.000000 5.320354 5.319805 5.138882 2.200719 3.971221 2.427028 2.757101 2.688974 2.193667 3.475692 1.091216 3.922081 2.172760 3.454014 4.762221 2.760251 4.321624 0.000000 7.143885 7.145513 8.655808 6.419672 4.833652 5.767386 4.597711 4.655798 3.435333 2.163849 3.926105 1.095032 3.408356 2.166883 2.731922 5.898798 7.011075 5.017112 0.000000 2.792126 2.794613 4.290101 3.221407 6.884226 6.073710 1.023702 5.830406 2.084124 2.545924 3.371176 3.953135 4.505265 4.772418 2.380613 2.053666 2.498374 3.764399 4.641356 0.000000 8.220455 8.221117 9.094299 6.350272 2.424827 3.973441 5.354912 2.693199 3.932270 3.465968 3.452597 2.195202 2.171038 1.092323 4.740054 6.322988 7.760256 4.338676 2.528468 5.849725 0.000000 4.719244 4.103724 6.359448 5.160776 7.088444 6.937144 2.871553 6.322435 2.912770 2.189654 4.248302 3.285479 4.860783 4.512999 1.108361 4.125798 4.568888 5.028317 3.500922 2.227391 5.421985 0.000000 5.788049 5.790529 7.762802 6.241461 6.801504 7.150377 3.952368 6.288205 3.480324 2.167841 4.645779 2.632328 4.828277 4.039818 1.101291 5.323989 5.961625 5.624039 2.353055 3.472941 4.737674 1.775586 0.000000 4.101524 4.722393 6.359213 5.160910 7.088333 6.937079 2.871667 6.322431 2.912834 2.189653 4.248350 3.285420 4.860783 4.512955 1.108362 4.125987 4.569136 5.028391 3.500827 2.227337 5.421920 1.791658 1.775587 0.000000 0.5986822 0.1744338 0.1480289 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= 198 198 198 198 198 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 8256 NPrTT= 40845 LenC2= 6933 LenP2D= 21849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.42D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 198 198 198 198 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2060.86603695865 -2060.22429629787 0.641740660786 -2060.96192266085 -0.737626362984 -2061.13095984907 -0.169037188216 -2061.24556381340 -0.114603964338 -2061.22668866199 0.018875151413 -2061.28102329934 -0.054334637346 -2061.30870261232 -0.027679312981 -2061.30902029365 -0.000317681336 -2061.30918631789 -0.000166024231 -2061.30919391714 -0.000007599256 -2061.30935542445 -0.000161507307 -2061.30935411612 0.000001308326 -2061.30935590043 -0.000001784309 -2061.30935575620 0.000000144228 -2061.30935592991 -0.000000173703 -2061.30935606852 -0.000000138613 -2061.30935606948 -0.000000000966 -2061.30935606954 -0.000000000056 -2061.30935606953 0.000000000012 -2061.30935607 20 2.055825369301e+03 -7.997926555403e+03 2.317445764116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953162. IVT= 150886 IEndB= 150886 NGot= 939524096 MDV= 703135495 LenX= 703135495 LenY= 703091790 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.44473250e-01 -2.84752924e+00 2.82214130e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.011641116 -0.029952559 -0.048530417 0.011664631 -0.029910592 0.048517997 0.021902312 0.049682840 -0.000034588 -0.028706400 0.064593161 0.000047198 -0.094001607 -0.016988866 -0.000012888 0.044586293 0.087055208 -0.000036272 -0.008994963 0.000249406 0.000050747 0.041055010 -0.058266458 0.000054649 0.011395125 -0.002440482 -0.000009519 0.001524830 -0.000222780 0.000003641 -0.000213867 0.022257225 -0.000012027 -0.003772242 -0.002327074 0.000004849 0.007560413 -0.009873542 -0.000003465 -0.017166215 0.000820424 -0.000003760 0.006545080 -0.011236674 -0.000001366 0.018044455 -0.065470832 -0.000089137 -0.028400950 0.006542252 0.000076021 -0.003889440 -0.009178266 0.000000799 0.000591660 -0.001993026 0.000001166 0.000392579 0.003991881 -0.000023649 0.001539846 0.001422411 -0.000000721 0.004479187 -0.000008994 0.003035968 -0.002252615 0.001272827 -0.000001966 0.004475762 -0.000017490 -0.003033259 0.094001607 0.025136613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2061.34351732468 -2061.34366456970 -0.000147245023 -2061.34366265825 0.000001911456 -2061.34366503093 -0.000002372679 -2061.34366322542 0.000001805511 -2061.34379577458 -0.000132549160 -2061.34379202640 0.000003748178 -2061.34379641914 -0.000004392745 -2061.34379561949 0.000000799650 -2061.34379647776 -0.000000858264 -2061.34379653392 -0.000000056158 -2061.34379653414 -0.000000000223 -2061.34379653425 -0.000000000115 -2061.34379653427 -0.000000000013 -2061.34379653 14 2.054461974881e+03 -7.928297376957e+03 2.283532502220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953162. IVT= 150886 IEndB= 150886 NGot= 939524096 MDV= 703135495 LenX= 703135495 LenY= 703091790 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.748356 -100.748334 -100.746960 -18.804668 -18.804154 -18.796071 -14.215293 -14.091367 -10.105351 -10.066831 -9.998979 -9.985511 -9.966404 -9.946936 -9.946613 -9.945442 -9.937847 -9.226914 -9.226887 -9.225574 -7.053394 -7.053373 -7.052687 -7.038814 -7.038790 -7.038497 -7.038475 -7.037135 -7.036559 -1.114098 -1.013460 -0.958756 -0.918993 -0.877850 -0.828359 -0.789208 -0.786847 -0.767669 -0.728001 -0.699861 -0.665525 -0.626579 -0.607666 -0.574268 -0.558641 -0.513201 -0.497110 -0.477244 -0.473202 -0.465079 -0.464280 -0.452522 -0.442392 -0.434482 -0.428061 -0.420296 -0.404587 -0.404248 -0.388965 -0.364021 -0.360212 -0.353193 -0.330598 -0.329130 -0.322154 -0.314979 -0.302635 -0.299987 -0.290437 -0.273073 -0.265706 -0.260889 -0.259174 -0.241876 -0.239762 -0.142996 -0.121505 -0.117563 -0.070553 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8.650620 8.713732 22.246432 22.360371 22.475452 22.524304 22.549491 22.593387 22.637812 22.670462 22.747803 31.339689 31.458797 41.444813 41.498248 41.552050 217.439407 217.526751 217.600971 137.016948 137.016949 137.016861 29.116679 29.116818 29.116678 22.046774 22.044190 15.960396 15.957285 15.955896 15.953983 15.955314 15.954168 15.954405 15.952684 15.955556 21.398424 21.398434 21.398449 20.478868 20.478870 20.477797 20.497857 20.497861 20.498344 20.498345 20.498365 20.499186 2.498690 2.474219 2.819728 2.105384 2.299423 1.644494 3.103248 3.164153 1.773553 1.752111 1.670776 2.056229 1.916297 1.858159 1.641599 1.733656 2.253882 1.927720 1.673333 1.692836 1.783858 1.755520 1.654110 2.122072 2.190495 1.181156 1.352217 1.470519 2.297058 1.227770 1.504730 1.284872 1.456391 2.306585 2.277459 2.348380 1.694526 2.532829 2.514228 2.630308 2.321479 1.408346 2.394096 2.513737 2.593558 1.642811 2.425987 2.366239 3.017673 1.657876 2.712405 1.955092 2.423894 1.475624 2.517638 1.894095 1.908041 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57.406398 57.398598 57.393350 57.397984 57.384417 80.066788 80.072058 105.851721 105.845254 105.838378 561.673743 561.769152 561.849520 2.054461974881D+03 PT1935.100S 2018-04-22T19:16:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl O O O N N C C C C C C C C C H H H H H H H 0.186825 0.186685 0.244817 -0.151471 -0.184973 -0.172204 -0.456935 0.032684 0.372568 0.303337 -0.486910 -0.369573 0.366681 -0.403067 -0.854234 0.460230 -1.050409 0.350338 0.247526 0.351716 0.286255 0.241637 0.256817 0.241659 0.00000 -18.79607 -14.21529 -14.09137 -10.10535 -10.06683 -9.99898 -9.98551 -9.96640 -9.94694 -9.94661 -9.94544 -9.93785 -9.22691 -9.22689 -9.22557 -7.05339 -7.05337 -7.05269 -7.03881 -7.03879 -7.03850 -7.03847 -7.03713 -7.03656 -1.11410 -1.01346 -0.95876 -0.91899 -0.87785 -0.82836 -0.78921 -0.78685 -0.76767 -0.72800 -0.69986 -0.66553 -0.62658 -0.60767 -0.57427 -0.55864 -0.51320 -0.49711 -0.47724 -0.47320 -0.46508 -0.46428 -0.45252 -0.44239 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205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74836 -100.74833 -100.74696 -18.80467 -18.80415 -18.79607 -14.21529 -14.09137 -10.10535 -10.06683 -9.99898 -9.98551 -9.96640 -9.94694 -9.94661 -9.94544 -9.93785 -9.22691 -9.22689 -9.22557 -7.05339 -7.05337 -7.05269 -7.03881 -7.03879 -7.03850 -7.03847 -7.03713 -7.03656 -1.11410 -1.01346 -0.95876 -0.91899 -0.87785 -0.82836 -0.78921 -0.78685 -0.76767 -0.72800 -0.69986 -0.66553 -0.62658 -0.60767 -0.57427 -0.55864 -0.51320 -0.49711 -0.47724 -0.47320 -0.46508 -0.46428 -0.45252 -0.44239 -0.43448 -0.42806 -0.42030 -0.40459 -0.40425 -0.38896 -0.36402 -0.36021 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9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74388 1.22395 0.97496 1.01126 1.09431 0.91404 1.80196 1.79625 1.78813 0.22745 0.22795 0.22881 0.91241 0.83918 0.73344 0.94057 0.81595 0.63733 0.74388 1.22395 0.97496 1.01126 1.09432 0.91402 1.80196 1.79630 1.78807 0.22745 0.22794 0.22882 0.91241 0.83989 0.73272 0.94053 0.81694 0.63625 0.74388 1.22394 0.97524 1.01027 1.10325 0.90212 1.79718 1.78599 1.80313 0.22737 0.22866 0.22688 0.85709 0.71014 0.93276 0.80788 0.56364 0.92002 1.13256 0.85910 0.98195 0.86127 1.27827 1.07453 1.01231 0.39165 0.22247 0.36474 1.13276 0.85882 0.99153 0.92978 0.88829 1.35811 1.03897 0.19167 0.44407 0.37140 1.13277 0.85881 0.99288 0.93038 1.28576 0.96364 1.03428 0.39988 0.22864 0.36614 1.15910 0.83113 0.82211 0.74869 0.97678 0.99498 1.15848 0.13626 0.13395 0.47023 1.15967 0.83046 0.89495 0.64750 0.96540 0.98176 0.96028 0.09798 0.12931 0.31248 1.17436 0.81398 0.76018 0.35921 0.80368 0.95113 0.82451 -0.08829 -0.18337 0.20343 1.17439 0.81394 0.75584 0.40742 0.92283 0.89021 0.76461 -0.04678 -0.15996 0.21310 1.17431 0.81396 0.75036 0.60158 0.90761 0.97540 0.75331 0.09929 0.19515 0.20887 1.17438 0.81405 0.75340 0.55391 0.91067 0.94334 0.76222 0.01252 0.18111 0.24388 1.17439 0.81390 0.76638 0.38582 0.89101 0.84105 0.84160 -0.19623 -0.15409 0.22879 1.17437 0.81404 0.75523 0.56344 0.97044 0.90196 0.74585 0.16153 0.09714 0.21175 1.17416 0.81431 0.71975 0.75176 0.91999 0.89430 0.92667 0.23720 0.19313 0.20628 1.17448 0.81420 0.78610 0.18056 0.86813 0.85571 0.77085 -0.09385 0.05601 0.15228 1.17491 0.81350 0.70719 1.11099 0.87459 0.75993 0.73507 0.19852 0.22996 0.17843 0.49550 0.15139 0.51452 0.23967 0.48887 0.15285 0.50579 0.20317 0.50540 0.25167 0.50921 0.23573 0.50540 0.25167 Mulliken charges: 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 Cl Cl Cl O O O N N C C C C C C C C C H H H H H H H 0.088179 0.088309 0.180566 -0.178860 -0.205398 -0.193192 -0.431707 0.020206 0.381190 0.264407 -0.479846 -0.349492 0.407384 -0.395749 -0.837574 0.435525 -0.783094 0.353104 0.245809 0.358279 0.291049 0.242924 0.255059 0.242923 0.00000 8.45076379e-01 -2.93807223e+00 1.06979352e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1480 -7.4678 0.0027 7.7706 -135.4212 -117.6076 -118.8503 10.5435 -0.0091 0.0025 -11.4615 6.3521 5.1094 10.5435 -0.0091 0.0025 -202.5309 -54.2559 0.0930 -69.4020 -46.5563 0.0539 -84.4628 5.8011 0.0471 -0.0203 -7243.8854 -1714.4155 -455.2581 242.0709 -0.2144 71.3463 0.2315 0.0699 0.2185 -1440.2782 -1194.4040 -370.3452 0.0799 -0.1277 -40.4016 0 -2061.3437965 6.732E-9 6.703E-5 -8.5213303,4.722599,3.7987314,7.8388466,-0.0067665,0.0018325 C01 [X(C9H7Cl3N2O3)] 0.8450764 -2.9380722 0.0010698 @ 0.000000538 -0.000065005 -0.000096913 -0.000005923 -0.000061401 0.000089854 -0.000068823 -0.000025658 -0.000001185 0.000014250 0.000096636 0.000014322 -0.000005173 -0.000032007 0.000025684 0.000022124 -0.000020393 0.000025624 -0.000033268 0.000008824 0.000010712 -0.000145453 0.000199016 -0.000072434 0.000044725 0.000026506 -0.000000257 -0.000009483 -0.000032206 0.000000443 -0.000084575 0.000012227 0.000003690 0.000044832 -0.000002181 -0.000001131 0.000162772 -0.000253413 0.000018418 -0.000061229 0.000090678 0.000002739 0.000004660 -0.000014766 -0.000000337 -0.000153431 -0.000056043 -0.000034331 0.000221374 0.000132699 0.000016024 -0.000004153 0.000003762 -0.000000702 0.000008395 -0.000008957 -0.000000241 0.000018061 -0.000007243 0.000000217 0.000011004 -0.000005548 -0.000000054 0.000011602 0.000003616 -0.000004216 -0.000004530 0.000007294 -0.000000452 0.000011703 0.000003565 0.000004526 290.4668999999999 AuxInfo=1/0/N:15,12,14,11,10,13,9,16,17,1,2,3,7,8,4,5,6/E:(10,11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1,17.1/rA:24ClClClO1O1O1NNC3C3C3C3C3C3CC3CHHHHHHH/rB:;;;;;;s5s6;s7;s9;s9;s10;s8s11;s12s13;s10;s4s7;s1s2s3s16;s11;s12;s7;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000295439 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H7Cl3N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.4668999999999 0 1 AuxInfo=1/0/N:15,12,14,11,10,13,9,16,17,1,2,3,7,8,4,5,6/E:(10,11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1,17.1/rA:24ClClClO1O1O1NNC3C3C3C3C3C3CC3CHHHHHHH/rB:;;;;;;s5s6;s7;s9;s9;s10;s8s11;s12s13;s10;s4s7;s1s2s3s16;s11;s12;s7;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14107.inp" -scrdir="/scratch/" chk=000295439-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 3 0 0 0 2 2 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 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| 0.000251 0.000067 0.004730 0.001107 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.484186e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1528.9591395072 208 472 208 75 75 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 24 24 24 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 0 0 0 290.4668999999999 AuxInfo=1/0/N:15,12,14,11,10,13,9,16,17,1,2,3,7,8,4,5,6/E:(10,11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1,17.1/rA:24ClClClO1O1O1NNC3C3C3C3C3C3CC3CHHHHHHH/rB:;;;;;;s5s6;s7;s9;s9;s10;s8s11;s12s13;s10;s4s7;s1s2s3s16;s11;s12;s7;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.044448 0.000000 3.028773 3.028775 0.000000 3.791278 3.790231 2.945549 0.000000 8.917498 8.917396 9.109915 6.167964 0.000000 7.675960 7.675278 7.309515 4.406084 2.280488 0.000000 3.140995 3.142107 4.059584 2.354353 6.094281 5.108153 0.000000 7.755428 7.755094 7.824573 4.880543 1.291820 1.289213 4.969682 0.000000 4.432034 4.432896 5.321649 3.001489 4.800793 4.180282 1.423409 3.777658 0.000000 5.113428 5.114986 6.496166 4.410532 5.033736 5.040173 2.436599 4.301824 1.433861 0.000000 5.364035 5.364090 5.701030 2.897790 3.643315 2.766111 2.483467 2.486431 1.414962 2.478171 0.000000 6.462373 6.463686 7.747510 5.382668 4.174214 4.796026 3.725729 3.773202 2.444802 1.413497 2.831082 0.000000 6.648865 6.649019 7.103582 4.257184 2.380189 2.383863 3.745199 1.487011 2.421259 2.814813 1.407916 2.412672 0.000000 7.151113 7.151820 8.036727 5.350487 2.766883 3.649189 4.262663 2.492513 2.840270 2.467764 2.473881 1.408471 1.408831 0.000000 4.806340 4.808779 6.669881 5.181595 6.518515 6.529904 2.865800 5.819434 2.571027 1.517650 3.871737 2.545759 4.332428 3.853125 0.000000 2.825494 2.825291 2.804972 1.253915 6.611582 5.170139 1.382376 5.372368 2.519432 3.762079 3.023506 4.955818 4.426211 5.252023 4.229859 0.000000 1.885718 1.885690 1.821190 2.463306 8.177579 6.713374 2.458932 6.942892 3.846925 4.850596 4.567157 6.180100 5.957134 6.673044 4.876273 1.570980 0.000000 5.320353 5.319806 5.138882 2.200719 3.971221 2.427028 2.757101 2.688974 2.193667 3.475693 1.091216 3.922082 2.172760 3.454013 4.762221 2.760251 4.321625 0.000000 7.143884 7.145513 8.655807 6.419672 4.833651 5.767385 4.597711 4.655797 3.435333 2.163849 3.926105 1.095031 3.408356 2.166882 2.731921 5.898797 7.011076 5.017111 0.000000 2.792126 2.794613 4.290101 3.221407 6.884226 6.073709 1.023702 5.830406 2.084123 2.545923 3.371176 3.953135 4.505265 4.772418 2.380612 2.053666 2.498375 3.764399 4.641356 0.000000 8.220454 8.221117 9.094299 6.350272 2.424827 3.973442 5.354911 2.693199 3.932270 3.465968 3.452597 2.195202 2.171038 1.092324 4.740053 6.322988 7.760256 4.338676 2.528467 5.849724 0.000000 4.719244 4.103724 6.359447 5.160776 7.088444 6.937144 2.871553 6.322435 2.912769 2.189654 4.248302 3.285479 4.860784 4.512999 1.108362 4.125798 4.568889 5.028317 3.500922 2.227391 5.421985 0.000000 5.788048 5.790529 7.762802 6.241462 6.801504 7.150377 3.952368 6.288205 3.480324 2.167840 4.645779 2.632328 4.828278 4.039818 1.101291 5.323989 5.961626 5.624039 2.353055 3.472941 4.737674 1.775586 0.000000 4.101524 4.722393 6.359212 5.160910 7.088332 6.937079 2.871667 6.322431 2.912833 2.189652 4.248350 3.285419 4.860783 4.512955 1.108362 4.125987 4.569136 5.028390 3.500826 2.227337 5.421920 1.791658 1.775586 0.000000 C9H7Cl3N2O3 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 0 0 0 290.4668999999999 AuxInfo=1/0/N:15,12,14,11,10,13,9,16,17,1,2,3,7,8,4,5,6/E:(10,11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1,17.1/rA:24ClClClO1O1O1NNC3C3C3C3C3C3CC3CHHHHHHH/rB:;;;;;;s5s6;s7;s9;s9;s10;s8s11;s12s13;s10;s4s7;s1s2s3s16;s11;s12;s7;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5986822 0.1744338 0.1480289 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= 8256 NPrTT= 40845 LenC2= 6933 LenP2D= 21849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.42D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 198 198 198 198 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2060.87018265089 -2059.29028064009 1.579902010799 -2060.38488198974 -1.094601349648 -2058.80528635619 1.579595633550 -2061.28485754401 -2.479571187820 -2061.25808645277 0.026771091234 -2061.24557737025 0.012509082518 -2061.33905366320 -0.093476292946 -2061.34225013436 -0.003196471165 -2061.34358605575 -0.001335921384 -2061.34365552121 -0.000069465465 -2061.34366505092 -0.000009529704 -2061.34379490083 -0.000129849914 -2061.34379280919 0.000002091644 -2061.34379502685 -0.000002217658 -2061.34379519256 -0.000000165714 -2061.34379545823 -0.000000265668 -2061.34379548176 -0.000000023530 -2061.34379548299 -0.000000001231 -2061.34379548305 -0.000000000062 -2061.34379548306 -0.000000000005 -2061.34379548 21 2.054461979885e+03 -7.928297469528e+03 2.283532554652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953498. IVT= 151222 IEndB= 151222 NGot= 939524096 MDV= 703135159 LenX= 703135159 LenY= 703091454 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= 21736 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240809741. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.33D-14 1.33D-09 XBig12= 5.41D+02 1.19D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.33D-14 1.33D-09 XBig12= 6.93D+02 9.99D+00. 72 vectors produced by pass 2 Test12= 1.33D-14 1.33D-09 XBig12= 1.82D+00 2.01D-01. 72 vectors produced by pass 3 Test12= 1.33D-14 1.33D-09 XBig12= 2.73D-03 5.29D-03. 67 vectors produced by pass 4 Test12= 1.33D-14 1.33D-09 XBig12= 1.36D-06 1.63D-04. 22 vectors produced by pass 5 Test12= 1.33D-14 1.33D-09 XBig12= 2.25D-10 2.60D-06. 3 vectors produced by pass 6 Test12= 1.33D-14 1.33D-09 XBig12= 5.81D-14 5.59D-08. 1 vectors produced by pass 7 Test12= 1.33D-14 1.33D-09 XBig12= 1.69D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 381 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.635 1.793 181.133 0.003 0.004 90.147 401.032 29.642 430.962 0.012 0.010 162.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1389.900S 2018-04-22T19:22:27.000+02:00 -100.74836 -100.74833 -100.74696 -18.80467 -18.80415 -18.79607 -14.21529 -14.09137 -10.10535 -10.06683 -9.99898 -9.98551 -9.96640 -9.94694 -9.94661 -9.94544 -9.93785 -9.22691 -9.22689 -9.22557 -7.05339 -7.05337 -7.05269 -7.03881 -7.03879 -7.03850 -7.03847 -7.03713 -7.03656 -1.11410 -1.01346 -0.95876 -0.91899 -0.87785 -0.82836 -0.78921 -0.78685 -0.76767 -0.72800 -0.69986 -0.66552 -0.62658 -0.60767 -0.57427 -0.55864 -0.51320 -0.49711 -0.47724 -0.47320 -0.46508 -0.46428 -0.45252 -0.44239 -0.43448 -0.42806 -0.42030 -0.40459 -0.40425 -0.38896 -0.36402 -0.36021 -0.35319 -0.33060 -0.32913 -0.32215 -0.31498 -0.30263 -0.29999 -0.29044 -0.27307 -0.26571 -0.26089 -0.25917 -0.24188 -0.23976 -0.14300 -0.12151 -0.11756 -0.07055 -0.06245 -0.05662 -0.01187 0.02251 0.04829 0.06953 0.07076 0.08285 0.09635 0.11407 0.11667 0.13986 0.14066 0.14295 0.14841 0.16310 0.17281 0.20103 0.20558 0.20896 0.21378 0.24174 0.25185 0.26407 0.27273 0.27969 0.28158 0.28814 0.29674 0.30438 0.30950 0.32968 0.33588 0.33764 0.34479 0.35257 0.36097 0.37349 0.37682 0.38237 0.38671 0.40951 0.43834 0.44675 0.47748 0.48244 0.48527 0.49265 0.51756 0.52895 0.53325 0.53680 0.54405 0.55847 0.57709 0.58500 0.58975 0.61671 0.61874 0.64867 0.65600 0.66165 0.67378 0.67418 0.67923 0.69509 0.71349 0.72071 0.72516 0.73200 0.76888 0.77666 0.80908 0.82103 0.83388 0.85743 0.87393 0.89814 0.91080 0.92875 0.94808 0.96744 0.98405 1.01014 1.03339 1.03660 1.04695 1.06581 1.08752 1.12656 1.17487 1.19533 1.30485 1.32698 1.36095 1.38214 1.43100 1.54523 1.65901 1.74563 5.82362 5.82838 5.85253 5.85394 5.86079 5.87267 5.87529 5.87626 5.88120 8.56570 8.65062 8.71373 22.24643 22.36037 22.47545 22.52430 22.54949 22.59339 22.63781 22.67046 22.74780 31.33969 31.45880 41.44481 41.49825 41.55205 217.43941 217.52675 217.60097 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 22 23 24 Cl Cl Cl O O O N N C C C C C C C C C H H H H H H H 0.088178 0.088309 0.180567 -0.178859 -0.205397 -0.193192 -0.431707 0.020205 0.381182 0.264413 -0.479832 -0.349493 0.407384 -0.395754 -0.837576 0.435522 -0.783094 0.353101 0.245809 0.358278 0.291050 0.242924 0.255058 0.242923 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl O O O N N C C C C C C C C C 0.088178 0.088309 0.180567 -0.178859 -0.205397 -0.193192 -0.073430 0.020205 0.381182 0.264413 -0.126732 -0.103683 0.407384 -0.104704 -0.096671 0.435522 -0.783094 0.00000 -8.39115877e-01 2.93977839e+00 -9.90223415e-07 2.15634715e+02 1.79317713e+00 1.81133006e+02 3.36527224e-03 3.65989120e-03 9.01472866e+01 -16.0424 -0.4126 -0.0020 -0.0019 0.0006 5.0286 7.4403 36.6698 44.1571 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.9858 36.6683 44.1278 68.0241 70.0611 104.5681 127.9195 161.7872 184.5567 198.7491 225.0873 228.8007 255.4326 268.9202 302.3113 324.1054 336.8861 354.7385 385.8648 416.0869 449.2083 529.0131 542.8860 551.2127 567.9255 620.7642 643.4763 707.0688 707.6101 730.4184 747.5226 755.2237 763.2261 819.5124 840.9623 927.4891 943.4921 964.3997 978.0580 996.1494 1045.3762 1077.3218 1135.2603 1166.9442 1190.3385 1215.7091 1270.3347 1275.1168 1371.8761 1390.5358 1402.5456 1426.8999 1463.3952 1483.6131 1487.4719 1529.4035 1600.7407 1618.3357 1648.2672 2964.2380 3035.9376 3098.2399 3147.4950 3191.4318 3198.7195 3515.2677 11.4945 15.4595 10.0935 5.8862 11.2697 4.1674 16.0223 10.3299 11.3347 1.0906 9.6515 5.5929 7.3002 11.6945 9.8529 3.8388 15.7428 7.8666 16.2808 5.1491 3.0410 5.5220 3.4529 6.9891 3.8829 7.1359 2.0640 7.6028 5.5689 3.2092 10.6911 9.4688 8.4390 7.2389 1.3488 5.6936 5.8113 1.4056 1.3505 1.6348 1.5501 2.0739 1.8308 2.8153 2.4558 10.5900 2.3776 1.5176 9.0856 4.7767 1.3286 3.7853 1.9991 1.0427 1.5000 1.8400 5.7050 6.1255 7.9021 1.0403 1.0978 1.0955 1.0908 1.0950 1.0928 1.0760 0.0017 0.0122 0.0116 0.0160 0.0326 0.0268 0.1545 0.1593 0.2275 0.0254 0.2881 0.1725 0.2806 0.4983 0.5305 0.2376 1.0527 0.5832 1.4282 0.5252 0.3615 0.9105 0.5996 1.2512 0.7379 1.6201 0.5035 2.2395 1.6429 1.0088 3.5198 3.1820 2.8963 2.8644 0.5620 2.8857 3.0479 0.7703 0.7612 0.9558 0.9980 1.4182 1.3902 2.2588 2.0502 9.2216 2.2606 1.4538 10.0748 5.4418 1.5398 4.5408 2.5224 1.3522 1.9554 2.5357 8.6128 9.4520 12.6488 5.3856 5.9614 6.1955 6.3670 6.5711 6.5881 7.8339 2.8509 0.3055 1.8642 1.3620 0.8400 0.7740 0.9246 0.5597 0.3668 0.9712 5.4932 0.4293 1.0728 0.2433 4.3679 6.0876 2.2662 0.7515 6.3257 4.5877 9.4975 1.1926 3.6039 39.5967 42.0018 2.4343 98.5633 39.2413 50.1767 3.3255 71.5491 61.0820 45.8017 62.2062 28.0922 11.1239 17.4319 33.8619 2.9322 10.5449 7.7094 33.0939 6.3099 18.7809 53.8858 245.4924 58.5917 5.1798 98.5974 26.6245 13.3476 112.1532 71.8134 17.9795 87.2540 264.9011 67.3975 14.1732 139.8199 14.3344 11.9786 12.8756 11.9103 2.9245 18.8270 36.4385 17 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.03 0.23 0.16 0.03 -0.23 0.16 0.00 0.00 -0.21 0.00 0.00 0.16 0.00 0.00 0.13 0.00 0.00 0.19 0.00 0.00 -0.15 0.00 0.00 0.12 0.00 0.00 -0.11 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 -0.23 0.00 0.00 -0.33 0.00 0.00 -0.05 -0.04 0.05 -0.33 0.00 0.00 -0.33 0.04 -0.05 -0.33 -0.24 -0.01 0.06 0.24 0.01 0.06 0.00 0.00 0.15 0.00 0.00 -0.56 0.00 0.00 0.40 0.00 0.00 -0.08 0.00 0.00 -0.16 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 0.15 0.00 0.00 -0.10 0.00 0.00 -0.28 0.00 0.00 -0.02 0.00 0.00 -0.19 0.00 0.00 0.14 0.00 0.00 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