Gaussian 09 GINC-KIMIK2033 CBGUSER 000108842 EM64L-G09RevD.01 2-Aug-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 352.3225609999999 0 1 AuxInfo=1/0/N:17,16,15,14,10,13,11,12,5,2,3,4,1,9,7,8,6/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,14.1,17.4/rA:23ClClClClClP4OOO1CC3CC3C3C3C3C3HHHHHH/rB:;;;;s1;s6;s6;s6;s7;s8;s2s3s4s10;s5s11;s11;s13;s14;s15s16;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3954.inp" -scrdir="/scratch/" chk=000108842.chk nprocshared=4 mem=7GB #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 000108842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 31 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 6 6 7 8 10 10 10 11 11 13 14 14 15 15 16 16 17 6 12 12 12 13 7 8 9 10 11 12 18 19 13 14 15 16 20 17 21 17 22 23 2.0067 1.7902 1.7886 1.7886 1.7249 1.6187 1.6174 1.5019 1.4171 1.3632 1.5287 1.096 1.0952 1.3949 1.3948 1.3948 1.3949 1.0837 1.3949 1.0871 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 7 7 8 6 6 7 7 7 12 12 18 8 8 13 2 2 2 3 3 4 5 5 11 11 11 16 13 13 17 14 14 17 15 15 16 6 6 6 6 6 6 7 8 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 8 9 8 9 9 10 11 12 18 19 18 19 19 13 14 14 3 4 10 4 10 10 11 15 15 16 20 20 17 21 21 17 22 22 16 23 23 105.0954 103.5685 111.0224 105.6 115.0355 115.4029 121.0687 125.0531 110.8878 108.8036 109.1544 110.4215 109.9573 107.5393 121.2457 118.7581 119.9961 108.6705 108.6491 109.2331 109.1169 110.567 110.5579 120.9822 119.0195 119.9983 120.0059 123.0317 116.9608 120.0081 120.8759 119.116 119.998 120.0379 119.9639 119.9936 120.0193 119.9871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 8 9 1 7 9 6 6 6 6 6 7 7 7 18 18 18 19 19 19 8 8 14 14 8 8 13 13 5 5 11 11 11 11 20 20 13 13 21 21 14 14 22 22 6 6 6 6 6 6 7 7 7 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 8 8 8 10 10 10 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 11 11 11 12 18 19 13 14 2 3 4 2 3 4 2 3 4 5 15 5 15 16 20 16 20 17 21 17 21 17 22 17 22 16 23 16 23 15 23 15 23 57.5798 -51.5432 179.996 -178.462 -68.2476 59.9945 -179.9961 58.3717 -58.7111 -179.9214 0.0104 -179.9976 60.4619 -60.4891 -59.3191 -178.8595 60.1895 59.1912 -60.3493 178.6998 -0.0959 179.9288 179.9731 -0.0022 -179.9337 0.5421 -0.001 -179.5252 -179.9704 0.009 0.0054 179.9848 0.001 -179.8669 179.5534 -0.3144 -0.0054 179.9589 -179.9851 -0.0208 0.0022 -179.9621 179.8702 -0.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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 23 23 23 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= 9591 NPrTT= 44920 LenC2= 7799 LenP2D= 22928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.65D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00248 0.00502 0.00683 0.01011 0.02152 0.02156 0.02157 0.02158 0.02162 0.02169 0.02181 0.02193 0.02502 0.05858 0.05975 0.08524 0.09474 0.10264 0.11311 0.12305 0.13661 0.15148 0.15952 0.16002 0.16013 0.16665 0.18125 0.19904 0.22033 0.22281 0.22406 0.23370 0.24536 0.24771 0.25137 0.25227 0.25492 0.25698 0.26677 0.26835 0.27250 0.29903 0.29939 0.31135 0.31435 0.34228 0.34664 0.35146 0.35267 0.35358 0.35942 0.39296 0.42460 0.42602 0.43974 0.46293 0.46525 0.47226 0.48260 0.50099 0.54557 0.69884 RFO step: Lambda=-9.89197635D-08. 1 2 3 0.00306698 0.00000312 0.00000000 0.00000168 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 4.23848 3.53694 3.49642 3.49769 3.42973 3.25445 3.30475 2.97709 2.79333 2.69250 2.89030 2.09025 2.08634 2.67120 2.67000 2.66015 2.66675 2.06826 2.67101 2.06698 2.67174 2.06803 2.06798 1.81670 1.65725 2.05929 1.83753 1.97083 2.07952 2.09495 2.13472 1.86454 1.93571 1.91109 1.90892 1.91160 1.93074 2.05120 2.13248 2.09763 1.90468 1.90850 1.85098 1.91654 1.94198 1.93967 2.09482 2.08506 2.10327 2.08278 2.08836 2.11203 2.08362 2.08760 2.11195 2.10137 2.08322 2.09858 2.09763 2.08462 2.10093 0.85488 -0.87749 3.10910 2.95546 -1.47627 0.75647 2.85129 0.77235 -1.36324 2.32755 -0.87981 3.13521 1.06612 -1.07553 -1.05175 -3.12084 1.02069 1.06689 -1.00220 3.13933 -0.06197 3.07125 -3.13917 -0.00595 -3.07850 0.06901 -0.00438 -3.14006 -3.13884 -0.00223 0.01108 -3.13550 0.00951 -3.13688 -3.13809 -0.00129 -0.00594 3.13531 3.14071 -0.00123 -0.00437 3.13757 -3.14113 0.00081 0.00000 0.00002 -0.00001 0.00002 -0.00003 -0.00011 0.00008 0.00008 0.00010 0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00006 -0.00001 0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00004 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 -0.00003 0.00007 -0.00005 0.00019 -0.00032 -0.00028 0.00031 0.00002 0.00042 0.00017 -0.00012 -0.00008 -0.00006 -0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00006 0.00000 -0.00005 -0.00002 -0.00001 -0.00021 0.00023 -0.00048 -0.00006 0.00038 0.00009 -0.00021 -0.00006 -0.00012 -0.00013 -0.00029 0.00025 0.00005 0.00024 -0.00022 0.00014 0.00008 0.00000 -0.00006 0.00005 -0.00005 0.00002 0.00004 0.00003 0.00010 -0.00013 0.00000 -0.00006 0.00006 0.00008 -0.00001 -0.00007 -0.00005 0.00002 0.00002 0.00003 -0.00010 0.00008 0.00316 0.00300 0.00265 -0.00087 -0.00103 -0.00048 -0.00082 -0.00097 -0.00099 0.00157 0.00157 0.00002 -0.00002 0.00000 -0.00007 -0.00011 -0.00009 0.00041 0.00037 0.00038 0.00023 0.00023 0.00022 0.00023 -0.00012 -0.00023 -0.00013 -0.00024 -0.00015 -0.00011 -0.00016 -0.00012 -0.00003 -0.00006 0.00007 0.00004 -0.00001 -0.00002 -0.00005 -0.00006 0.00011 0.00011 0.00014 0.00014 -0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00011 0.00008 0.00004 0.00015 0.00004 -0.00002 0.00002 0.00002 0.00003 -0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00004 0.00001 0.00001 0.00019 0.00002 -0.00021 -0.00002 0.00003 0.00001 0.00014 -0.00015 0.00000 0.00000 -0.00007 -0.00006 0.00011 0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00002 -0.00008 0.00008 0.00005 -0.00008 0.00004 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00003 -0.00049 -0.00057 -0.00059 0.00128 0.00149 0.00152 -0.00137 -0.00130 -0.00128 0.00025 0.00032 -0.00010 -0.00013 -0.00021 -0.00013 -0.00016 -0.00024 -0.00007 -0.00010 -0.00018 0.00008 0.00005 0.00001 -0.00002 -0.00018 -0.00005 -0.00011 0.00003 0.00006 -0.00002 0.00009 0.00001 0.00015 0.00012 0.00002 -0.00002 -0.00004 -0.00007 0.00004 0.00001 -0.00008 -0.00005 -0.00004 -0.00001 -0.00006 0.00006 -0.00009 0.00020 -0.00032 -0.00039 0.00039 0.00006 0.00057 0.00021 -0.00015 -0.00006 -0.00005 0.00000 0.00001 0.00004 -0.00002 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00025 -0.00069 -0.00008 0.00041 0.00010 -0.00007 -0.00022 -0.00013 -0.00013 -0.00036 0.00019 0.00016 0.00025 -0.00020 0.00010 0.00010 0.00004 -0.00008 -0.00003 0.00003 0.00008 -0.00004 0.00007 0.00008 -0.00015 -0.00002 -0.00004 0.00006 0.00008 -0.00003 -0.00005 -0.00003 0.00002 0.00001 0.00001 -0.00007 0.00005 0.00267 0.00243 0.00205 0.00041 0.00046 0.00103 -0.00219 -0.00228 -0.00227 0.00182 0.00189 -0.00008 -0.00015 -0.00021 -0.00019 -0.00027 -0.00033 0.00034 0.00027 0.00020 0.00031 0.00029 0.00024 0.00021 -0.00030 -0.00027 -0.00024 -0.00021 -0.00009 -0.00013 -0.00006 -0.00011 0.00012 0.00005 0.00009 0.00002 -0.00006 -0.00009 -0.00001 -0.00005 0.00003 0.00007 0.00010 0.00013 4.23841 3.53700 3.49633 3.49789 3.42941 3.25406 3.30515 2.97716 2.79390 2.69271 2.89015 2.09019 2.08629 2.67120 2.67001 2.66019 2.66673 2.06827 2.67097 2.06699 2.67173 2.06802 2.06798 1.81669 1.65750 2.05860 1.83746 1.97124 2.07962 2.09488 2.13450 1.86441 1.93559 1.91073 1.90911 1.91176 1.93099 2.05100 2.13258 2.09773 1.90472 1.90842 1.85095 1.91657 1.94206 1.93963 2.09489 2.08514 2.10312 2.08276 2.08832 2.11209 2.08371 2.08758 2.11189 2.10134 2.08325 2.09859 2.09764 2.08456 2.10098 0.85755 -0.87506 3.11115 2.95586 -1.47582 0.75750 2.84909 0.77008 -1.36551 2.32937 -0.87792 3.13514 1.06597 -1.07574 -1.05194 -3.12111 1.02036 1.06723 -1.00194 3.13953 -0.06166 3.07154 -3.13894 -0.00573 -3.07881 0.06874 -0.00462 -3.14026 -3.13892 -0.00236 0.01101 -3.13561 0.00963 -3.13682 -3.13800 -0.00127 -0.00599 3.13522 3.14070 -0.00128 -0.00434 3.13764 -3.14104 0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000023 0.009399 0.003068 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.712810e-08 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 1 2 3 4 5 6 6 6 7 8 10 10 10 11 11 13 14 14 15 15 16 16 17 6 12 12 12 13 7 8 9 10 11 12 18 19 13 14 15 16 20 17 21 17 22 23 2.2429 1.8717 1.8502 1.8509 1.8149 1.7222 1.7488 1.5754 1.4782 1.4248 1.5295 1.1061 1.104 1.4135 1.4129 1.4077 1.4112 1.0945 1.4134 1.0938 1.4138 1.0944 1.0943 -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 = 0.0001|-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 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 1 1 1 7 7 8 6 6 7 7 7 12 12 18 8 8 13 2 2 2 3 3 4 5 5 11 11 11 16 13 13 17 14 14 17 15 15 16 6 6 6 6 6 6 7 8 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 8 9 8 9 9 10 11 12 18 19 18 19 19 13 14 14 3 4 10 4 10 10 11 15 15 16 20 20 17 21 21 17 22 22 16 23 23 104.0893 94.9534 117.9884 105.2829 112.9205 119.1475 120.0317 122.3105 106.83 110.9081 109.4973 109.3733 109.5267 110.623 117.5252 122.1819 120.1852 109.1299 109.3491 106.0534 109.8097 111.2673 111.1348 120.0246 119.4652 120.5085 119.3344 119.6544 121.0103 119.3829 119.6109 121.0056 120.3997 119.3599 120.2399 120.1853 119.4401 120.3746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 1 8 9 1 7 9 6 6 6 6 6 7 7 7 18 18 18 19 19 19 8 8 14 14 8 8 13 13 5 5 11 11 11 11 20 20 13 13 21 21 14 14 22 6 6 6 6 6 6 7 7 7 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 8 8 8 10 10 10 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 10 10 11 11 11 12 18 19 13 14 2 3 4 2 3 4 2 3 4 5 15 5 15 16 20 16 20 17 21 17 21 17 22 17 22 16 23 16 23 15 23 15 48.981 -50.2763 178.1382 169.3353 -84.5843 43.3425 163.3667 44.2525 -78.1079 133.3591 -50.4091 179.6345 61.0841 -61.6234 -60.2607 -178.8111 58.4814 61.1283 -57.4221 179.8704 -3.5507 175.9698 -179.8613 -0.3408 -176.3852 3.954 -0.2512 -179.912 -179.8422 -0.1277 0.6347 -179.6508 0.5446 -179.7298 -179.7993 -0.0737 -0.3401 179.64 179.9495 -0.0704 -0.2506 179.7696 -179.9737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.3225609999999 AuxInfo=1/0/N:17,16,15,14,10,13,11,12,5,2,3,4,1,9,7,8,6/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,14.1,17.4/rA:23ClClClClClP4OOO1CC3CC3C3C3C3C3HHHHHH/rB:;;;;s1;s6;s6;s6;s7;s8;s2s3s4s10;s5s11;s11;s13;s14;s15s16;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.696304 0.000000 4.958659 2.907547 0.000000 5.841306 2.907152 2.914387 0.000000 5.251934 6.919218 7.955993 6.716710 0.000000 2.006745 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21 H 1S 2S 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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0.81400 0.77429 0.17911 0.84093 0.79978 0.94317 -0.04192 0.06274 -0.09601 1.17458 0.81375 0.70461 0.98129 0.84504 0.85238 0.79915 0.20103 0.19900 0.19045 1.17430 0.81394 0.74199 0.68390 0.91425 0.89502 0.81209 0.15448 0.16291 0.01121 1.17428 0.81408 0.75458 0.51131 0.89964 0.86980 0.89209 0.18545 0.12718 0.09883 1.17436 0.81406 0.75568 0.50162 0.87346 0.84276 0.91504 0.15180 0.08214 0.08585 1.17438 0.81409 0.75611 0.52491 0.85566 0.84789 0.92143 0.06923 0.13166 0.15176 1.17437 0.81414 0.75638 0.51728 0.87309 0.86532 0.89018 0.13848 0.18642 0.01207 0.51160 0.20703 0.51048 0.21291 0.51554 0.17704 0.51392 0.22209 0.51796 0.23617 0.51814 0.23675 -0.8796 -3.1224 1.6759 3.6512 -135.4780 -145.4762 -143.0710 10.1830 5.4597 7.4517 5.8638 -4.1345 -1.7292 10.1830 5.4597 7.4517 -225.5612 -42.1837 -57.7056 -77.3879 -24.9500 -16.4451 -62.2122 -31.4633 -10.8766 -3.6590 -5592.9876 -2501.9189 -1311.2604 349.6526 48.2327 223.4279 25.4717 99.9995 14.4884 -1311.1494 -1155.3370 -648.3917 -11.9912 43.8702 76.7853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.3225609999999 AuxInfo=1/0/N:17,16,15,14,10,13,11,12,5,2,3,4,9,7,8,6;1/E:(10,11,12);/CRV:1.3,2.3,3.3,4.3,6.3,7.3,13.1;/rA:23Cl0ClClClClPOOO1CC3CC3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s2s3s4s10;s5s11;s11;s13;s14;s15s16;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.855001 0.000000 5.564043 3.032524 0.000000 5.984828 3.037192 3.028249 0.000000 5.254404 4.738242 6.260520 4.144254 0.000000 2.242906 5.484170 4.770515 4.494105 4.421732 0.000000 3.142793 4.056166 3.086255 3.090336 4.376550 1.722181 0.000000 2.960791 5.562930 5.709225 4.566586 2.997274 1.748800 2.758970 0.000000 3.290749 6.784072 5.509363 5.333100 5.661961 1.575410 2.749747 2.867750 0.000000 3.429843 2.725013 2.795627 2.794022 3.862238 2.774704 1.478164 3.204319 4.112642 0.000000 4.363909 6.138293 6.329913 4.552404 2.803475 2.784252 3.552390 1.424811 3.417093 4.064396 0.000000 4.920582 1.871668 1.850223 1.850895 4.465059 4.036538 2.415251 4.448128 5.136721 1.529478 4.988783 0.000000 5.314493 5.874993 6.626319 4.359811 1.814934 3.921354 4.263597 2.426871 4.742436 4.371281 1.413540 5.044235 0.000000 5.105381 7.324289 7.092777 5.360671 4.122229 3.323675 4.291340 2.484111 3.281996 5.132310 1.412905 5.978871 2.450054 0.000000 6.668463 6.874323 7.617048 5.030918 2.790883 5.131778 5.437401 3.726930 5.699688 5.613137 2.449495 6.070549 1.407691 2.838603 0.000000 6.501287 8.140429 8.016315 5.906715 4.629927 4.683983 5.450087 3.758500 4.548665 6.216683 2.437488 6.857538 2.814993 1.411181 2.450762 0.000000 7.173483 7.945773 8.255723 5.763865 4.107294 5.438542 5.940586 4.241095 5.614790 6.423293 2.818858 6.900823 2.435540 2.451437 1.413438 1.413822 0.000000 3.532312 2.879118 3.775119 2.959505 2.812291 2.926252 2.139028 2.704879 4.400859 1.106115 3.485923 2.164530 3.562081 4.736247 4.844630 5.756589 5.804168 0.000000 3.083162 2.889294 2.954064 3.773541 4.598013 3.162746 2.119729 3.780729 4.511862 1.104043 4.865511 2.164957 5.251871 5.936104 6.560165 7.114100 7.384875 1.817321 0.000000 4.810984 7.763022 7.177629 5.856165 4.977031 3.062880 4.281751 2.726221 2.580196 5.342015 2.173567 6.285932 3.438735 1.094478 3.933021 2.186493 3.448690 5.120978 6.032599 0.000000 7.465052 6.996685 8.073617 5.313515 2.909752 6.037507 6.170812 4.593025 6.716395 6.138935 3.436546 6.439988 2.167851 3.932338 1.093801 3.447893 2.187918 5.297258 7.085239 5.026707 0.000000 7.208910 9.102755 8.741127 6.731787 5.724277 5.361295 6.199303 4.646880 4.923328 7.105847 3.427204 7.724163 3.909343 2.168732 3.443236 1.094354 2.180580 6.733967 7.988031 2.511653 4.355774 0.000000 8.266136 8.789856 9.128267 6.506416 4.962477 6.506852 6.954862 5.335110 6.597919 7.424893 3.913182 7.791385 3.425031 3.443886 2.171607 2.182000 1.094329 6.805305 8.413295 4.356312 2.514804 2.518311 0.000000 0.3140796 0.1933511 0.1546402 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= 223 223 223 223 223 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 9591 NPrTT= 44920 LenC2= 7749 LenP2D= 22607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.61D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 220 220 220 220 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -3173.91268303207 -3172.84891235611 1.063770675955 -3174.19284371942 -1.343931363301 -3174.25583645385 -0.062992734434 -3174.40656484584 -0.150728391987 -3174.41985776904 -0.013292923204 -3174.42267459803 -0.002816828990 -3174.42305366497 -0.000379066938 -3174.42309020067 -0.000036535697 -3174.42309685329 -0.000006652625 -3174.42362065268 -0.000523799390 -3174.42361159221 0.000009060474 -3174.42362200028 -0.000010408069 -3174.42362210108 -0.000000100804 -3174.42362217540 -0.000000074324 -3174.42362217855 -0.000000003150 -3174.42362217906 -0.000000000503 -3174.42362217906 -0.000000000007 -3174.42362217907 -0.000000000003 -3174.42362218 19 3.166360413459e+03 -1.175712336636e+04 3.298814688492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206031. IVT= 180056 IEndB= 180056 NGot= 939524096 MDV= 586481146 LenX= 586481146 LenY= 586427805 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.46045136e-01 -1.22845355e+00 6.59331172e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 17 15 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.028950866 0.048491438 0.050426990 0.005880731 -0.009474861 0.030787444 0.023118381 0.015379370 -0.014905176 -0.016649932 -0.020675038 -0.018744537 -0.003038435 0.019075479 0.036594425 -0.005240319 0.006021746 -0.019824836 0.029319810 -0.033074221 -0.023980780 -0.017245099 0.007513926 0.058303793 -0.018239058 0.023460961 -0.072084588 0.004892880 -0.009973482 0.023230926 -0.010107386 -0.018649475 -0.017390711 -0.012669859 0.015160214 -0.003545876 0.000080885 -0.007569259 -0.013585108 -0.002380703 -0.012403501 -0.013280767 -0.007130716 -0.006290292 0.000342981 0.001118021 -0.003855097 -0.007436701 -0.006731260 -0.008084226 -0.003652571 -0.002383883 -0.008411888 0.005439046 0.008054329 0.002515248 0.006003796 0.005457338 0.005449483 -0.002242978 -0.002413240 0.001116880 0.005469335 0.001415496 -0.001678846 -0.005173439 -0.004058848 -0.004044559 -0.000750669 0.072084588 0.019577352 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3174.47969839173 -3174.47978384685 -0.000085455122 -3174.47977491825 0.000008928602 -3174.47978542349 -0.000010505240 -3174.47994215765 -0.000156734161 -3174.47994105808 0.000001099572 -3174.47994227798 -0.000001219903 -3174.47994293212 -0.000000654140 -3174.47994318685 -0.000000254726 -3174.47994318901 -0.000000002157 -3174.47994318957 -0.000000000568 -3174.47994318964 -0.000000000065 -3174.47994318967 -0.000000000033 -3174.47994319 13 3.164451375041e+03 -1.168666307539e+04 3.265388431079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206031. IVT= 180056 IEndB= 180056 NGot= 939524096 MDV= 586481146 LenX= 586481146 LenY= 586427805 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 V V V V V V V V -100.739615 -100.736942 -100.736107 -100.735076 -100.729757 -76.561387 -18.850684 -18.849960 -18.807350 -10.097833 -10.017022 -10.011935 -9.995160 -9.945862 -9.942897 -9.940326 -9.939928 -9.218246 -9.215616 -9.214782 -9.213140 -9.208564 -7.044825 -7.042391 -7.041593 -7.038931 -7.034543 -7.030006 -7.029797 -7.027188 -7.027088 -7.026386 -7.026182 -7.025558 -7.025136 -7.020668 -7.019975 -6.530398 -4.747167 -4.746348 -4.746208 -1.027176 -0.993986 -0.942172 -0.875318 -0.834118 -0.787887 -0.782800 -0.779492 -0.778486 -0.718766 -0.710437 -0.696431 -0.623747 -0.585505 -0.573451 -0.558097 -0.526920 -0.488186 -0.479344 -0.467802 -0.460312 -0.457398 -0.435881 -0.428243 -0.419237 -0.412571 -0.411241 -0.400147 -0.372513 -0.363455 -0.355061 -0.345019 -0.331863 -0.321891 -0.317955 -0.315768 -0.313652 -0.309897 -0.306578 -0.300483 -0.295035 -0.293499 -0.292720 -0.290436 -0.287833 -0.278969 -0.254344 -0.242034 -0.157424 -0.103934 -0.078680 -0.072512 -0.069042 -0.054991 -0.050542 -0.041211 -0.020476 0.015300 0.059505 0.066431 0.092464 0.096444 0.107678 0.111806 0.121297 0.128904 0.140403 0.155677 0.190390 0.206697 0.219215 0.231006 0.241238 0.250402 0.258973 0.282471 0.298175 0.306438 0.308382 0.316011 0.327391 0.332535 0.337825 0.345184 0.356692 0.360134 0.368811 0.375299 0.386004 0.390017 0.395391 0.417802 0.422543 0.438482 0.455220 0.475789 0.498354 0.509674 0.529680 0.549922 0.561585 0.570064 0.574228 0.579481 0.581139 0.596891 0.609641 0.625004 0.637675 0.644301 0.657714 0.669886 0.673845 0.688014 0.698277 0.700923 0.710605 0.711870 0.718814 0.737027 0.738471 0.762790 0.775841 0.789552 0.827884 0.845436 0.870754 0.879224 0.896959 0.899575 0.918319 0.941763 0.960072 0.966392 0.978725 1.007993 1.027403 1.077499 1.091856 1.111854 1.149106 1.187349 1.202389 1.264719 1.423457 1.463937 1.559037 1.661922 4.555025 4.605579 4.694966 5.833893 5.835512 5.845538 5.848755 5.854657 5.861345 5.863343 5.876796 5.879058 5.882861 5.885103 5.887797 5.888852 5.892821 5.927955 6.188244 8.528497 8.572193 8.683858 8.700992 8.806838 22.221100 22.385484 22.490315 22.513571 22.536003 22.602411 22.625249 22.735945 41.404589 41.433798 41.483701 166.539596 217.395976 217.436518 217.563685 217.584942 217.710024 137.016933 137.016926 137.016923 137.017107 137.016897 106.133106 29.116501 29.117132 29.118167 15.961486 15.958004 15.956997 15.955571 15.955045 15.954562 15.956044 15.956031 21.398342 21.398289 21.398285 21.398947 21.398410 20.478570 20.478201 20.478162 20.479827 20.479105 20.498007 20.498314 20.498207 20.498378 20.498175 20.498472 20.498144 20.498835 20.497573 20.498301 15.609646 14.676236 14.676822 14.674940 2.512184 2.648217 2.829431 2.278974 2.015240 2.368702 2.865892 3.136657 3.139607 2.060352 1.915087 2.069530 2.191867 1.773533 2.200411 1.894761 1.728827 1.502573 1.539522 1.691571 1.805901 1.808780 1.964908 1.764534 1.969415 1.638137 1.917793 1.877922 1.686661 1.903512 1.569656 2.041091 2.031923 2.174505 2.205578 2.293608 2.018989 2.194337 2.320468 2.367536 2.389765 2.373692 2.511233 2.523793 2.454935 2.633849 1.435856 1.754756 3.426195 3.055153 2.482267 1.909586 1.766653 2.626242 2.623917 2.747563 2.830536 2.423499 2.206796 1.968784 1.743275 1.545179 1.485129 1.265304 1.319966 2.279787 1.489777 1.722744 1.229002 1.425393 1.363110 1.508904 1.358279 1.724164 1.392698 1.798981 1.725538 1.787614 2.372044 1.573404 2.234069 1.936367 1.539331 1.842462 1.899260 2.043723 1.699564 1.809138 2.433280 2.023042 2.125340 2.217932 2.304128 2.017050 1.731821 2.560980 2.770501 2.496389 2.511262 2.981074 3.033388 2.525455 3.049110 3.273158 3.051281 2.407271 2.716950 2.657873 3.125193 2.995881 2.922621 3.122276 2.991121 3.043155 2.949013 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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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 0.74389 1.22395 0.97488 1.01184 1.09697 0.91878 1.80078 1.78831 1.79679 0.22795 0.22915 0.22834 0.89226 0.72848 0.83951 0.96799 0.74907 0.90483 0.74388 1.22396 0.97493 1.01118 1.09568 0.91032 1.80198 1.80270 1.78176 0.22724 0.22722 0.22942 0.91528 0.92378 0.65127 0.91895 0.94498 0.51255 0.74388 1.22396 0.97491 1.01116 1.09729 0.90729 1.78679 1.80331 1.79638 0.22874 0.22699 0.22773 0.71875 0.93363 0.84354 0.61356 0.94139 0.78742 0.74388 1.22396 0.97490 1.01115 1.09705 0.90783 1.79533 1.79007 1.80109 0.22781 0.22841 0.22724 0.82976 0.76126 0.90474 0.77511 0.68925 0.88565 0.74384 1.22401 0.97480 1.00998 1.09154 0.92749 1.79860 1.80344 1.78522 0.22766 0.22723 0.22868 0.86958 0.93262 0.70036 0.88948 0.96197 0.62534 0.74236 1.22714 0.95618 1.02516 1.03882 0.42663 1.82726 1.82798 1.83099 0.16635 0.16570 0.16447 0.52141 0.53302 0.57372 0.31753 0.35211 0.19146 1.13249 0.85928 0.94469 0.96066 1.17058 1.16420 1.04954 0.41489 0.43425 0.31513 1.13244 0.85928 0.94378 0.95143 1.05318 1.16632 1.18123 0.33721 0.41625 0.46392 1.13279 0.85894 0.97878 1.00692 1.19538 1.16974 0.92623 0.47646 0.46844 0.30901 1.17444 0.81413 0.74964 0.58019 0.96411 0.89577 0.71915 0.14241 0.04777 0.04816 1.17443 0.81400 0.77131 0.28497 0.79610 0.79785 0.93884 0.11353 -0.02220 -0.14248 1.17483 0.81371 0.71544 0.95162 0.78890 0.85060 0.74950 0.18364 0.16976 0.18842 1.17446 0.81393 0.74400 0.70241 0.87073 0.90120 0.77579 0.15307 0.15222 -0.00571 1.17437 0.81411 0.75523 0.53291 0.84030 0.88367 0.89963 0.11410 0.18136 0.10349 1.17439 0.81410 0.75678 0.51659 0.83025 0.85868 0.92371 0.09429 0.14098 0.09515 1.17442 0.81416 0.75773 0.52545 0.83552 0.84199 0.92649 0.12796 0.07096 0.12995 1.17442 0.81418 0.75724 0.52909 0.85074 0.86710 0.88642 0.19197 0.15565 -0.00273 0.50028 0.21164 0.50427 0.20949 0.50628 0.20803 0.51003 0.22671 0.51342 0.24351 0.51365 0.24364 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 Cl Cl Cl Cl Cl P O O O C C C C C C C C H H H H H H -0.123777 0.102929 0.133292 0.125521 -0.021840 1.111714 -0.445719 -0.505036 -0.522671 -0.135773 0.473634 -0.586422 -0.282095 -0.299156 -0.204944 -0.204620 -0.224088 0.288083 0.286241 0.285685 0.263266 0.243063 0.242712 0.00000 -1.12386212e+00 -6.53289413e-01 3.17603204e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8566 -1.6605 0.8073 3.4013 -131.5746 -143.4641 -143.7064 10.3721 9.0764 3.7453 8.0071 -3.8824 -4.1247 10.3721 9.0764 3.7453 -289.1684 18.6565 -86.6589 -106.5583 -5.1294 -51.4692 -100.1486 1.2553 -28.3018 7.8972 -5275.8001 -2441.2093 -1786.0473 220.4967 -459.6959 93.1124 349.5065 -420.5600 373.0753 -1245.6346 -1132.4584 -723.1705 141.4819 -168.1862 24.1830 0 -3174.4799432 7.619E-9 4.452E-5 5.9530685,-2.8864424,-3.0666261,7.7113979,6.7480582,2.7845509 C01 [X(C8H6Cl5O3P1)] -1.1238621 -0.6532894 0.3176032 @ 0.000016523 0.000012673 -0.000055608 -0.000001443 0.000004538 0.000023017 -0.000010955 -0.000014978 0.000006682 -0.000017856 -0.000020331 0.000010622 -0.000021575 0.000021231 -0.000023229 0.000144754 -0.000131890 0.000049929 -0.000089230 0.000092040 -0.000123365 -0.000031793 0.000004378 0.000063665 -0.000007921 0.000029782 -0.000091655 0.000028033 -0.000053244 0.000158473 -0.000013998 -0.000032426 -0.000005793 0.000008648 0.000048587 -0.000037071 0.000026992 0.000025644 0.000038004 -0.000026395 -0.000020079 -0.000020179 -0.000014560 0.000011302 -0.000006642 0.000012605 0.000005690 0.000002725 -0.000000055 0.000010098 0.000023879 0.000004445 0.000010183 -0.000027985 0.000002697 -0.000004126 -0.000034589 0.000006182 -0.000009065 0.000000039 -0.000005156 0.000017361 0.000015766 -0.000005405 -0.000011148 0.000011388 -0.000004535 0.000003780 0.000021926 352.3225609999999 AuxInfo=1/0/N:17,16,15,14,10,13,11,12,5,2,3,4,9,7,8,6;1/E:(10,11,12);/CRV:1.3,2.3,3.3,4.3,6.3,7.3,13.1;/rA:23Cl0ClClClClPOOO1CC3CC3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s2s3s4s10;s5s11;s11;s13;s14;s15s16;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000108842 EM64L-G09RevD.01 2-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H6Cl5O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.3225609999999 0 1 AuxInfo=1/0/N:17,16,15,14,10,13,11,12,5,2,3,4,9,7,8,6;1/E:(10,11,12);/CRV:1.3,2.3,3.3,4.3,6.3,7.3,13.1;/rA:23Cl0ClClClClPOOO1CC3CC3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s2s3s4s10;s5s11;s11;s13;s14;s15s16;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5079.inp" -scrdir="/scratch/" chk=000108842-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 000108842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 31 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000233 0.000069 0.117356 0.034366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.791107e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2082.3433515931 230 504 230 89 89 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 23 23 23 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 0 352.3225609999999 AuxInfo=1/0/N:17,16,15,14,10,13,11,12,5,2,3,4,9,7,8,6;1/E:(10,11,12);/CRV:1.3,2.3,3.3,4.3,6.3,7.3,13.1;/rA:23Cl0ClClClClPOOO1CC3CC3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s2s3s4s10;s5s11;s11;s13;s14;s15s16;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.855002 0.000000 5.564043 3.032523 0.000000 5.984828 3.037192 3.028249 0.000000 5.254404 4.738242 6.260521 4.144253 0.000000 2.242906 5.484170 4.770515 4.494105 4.421732 0.000000 3.142793 4.056167 3.086256 3.090336 4.376550 1.722181 0.000000 2.960791 5.562930 5.709225 4.566586 2.997274 1.748800 2.758970 0.000000 3.290749 6.784072 5.509363 5.333100 5.661961 1.575410 2.749747 2.867750 0.000000 3.429843 2.725013 2.795627 2.794022 3.862238 2.774704 1.478164 3.204319 4.112642 0.000000 4.363910 6.138293 6.329913 4.552404 2.803475 2.784253 3.552390 1.424812 3.417093 4.064396 0.000000 4.920582 1.871667 1.850223 1.850895 4.465059 4.036539 2.415252 4.448128 5.136721 1.529478 4.988783 0.000000 5.314493 5.874993 6.626319 4.359811 1.814934 3.921353 4.263597 2.426871 4.742435 4.371280 1.413539 5.044235 0.000000 5.105381 7.324290 7.092777 5.360672 4.122229 3.323675 4.291340 2.484111 3.281996 5.132310 1.412906 5.978872 2.450054 0.000000 6.668463 6.874323 7.617049 5.030918 2.790883 5.131778 5.437400 3.726930 5.699688 5.613136 2.449494 6.070549 1.407691 2.838603 0.000000 6.501287 8.140429 8.016315 5.906715 4.629927 4.683983 5.450086 3.758500 4.548665 6.216683 2.437488 6.857538 2.814993 1.411181 2.450762 0.000000 7.173482 7.945773 8.255723 5.763865 4.107294 5.438541 5.940585 4.241095 5.614789 6.423292 2.818857 6.900823 2.435540 2.451436 1.413438 1.413821 0.000000 3.532313 2.879118 3.775119 2.959504 2.812292 2.926252 2.139028 2.704879 4.400859 1.106115 3.485923 2.164530 3.562081 4.736248 4.844630 5.756589 5.804168 0.000000 3.083162 2.889295 2.954064 3.773541 4.598014 3.162746 2.119730 3.780729 4.511861 1.104044 4.865511 2.164958 5.251871 5.936105 6.560165 7.114100 7.384875 1.817321 0.000000 4.810984 7.763021 7.177629 5.856165 4.977031 3.062880 4.281750 2.726221 2.580196 5.342015 2.173566 6.285932 3.438734 1.094477 3.933021 2.186493 3.448690 5.120978 6.032598 0.000000 7.465052 6.996684 8.073616 5.313515 2.909752 6.037507 6.170811 4.593025 6.716395 6.138935 3.436545 6.439988 2.167851 3.932337 1.093800 3.447893 2.187918 5.297257 7.085238 5.026706 0.000000 7.208910 9.102755 8.741127 6.731787 5.724277 5.361295 6.199303 4.646880 4.923328 7.105847 3.427203 7.724163 3.909343 2.168731 3.443235 1.094354 2.180580 6.733967 7.988031 2.511654 4.355774 0.000000 8.266136 8.789856 9.128267 6.506416 4.962477 6.506852 6.954861 5.335110 6.597918 7.424893 3.913181 7.791386 3.425030 3.443886 2.171607 2.182000 1.094330 6.805305 8.413295 4.356313 2.514804 2.518311 0.000000 C8H6Cl5O3P 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 0 352.3225609999999 AuxInfo=1/0/N:17,16,15,14,10,13,11,12,5,2,3,4,9,7,8,6;1/E:(10,11,12);/CRV:1.3,2.3,3.3,4.3,6.3,7.3,13.1;/rA:23Cl0ClClClClPOOO1CC3CC3C3C3C3C3HHHHHH/rB:;;;;;s6;s6;s6;s7;s8;s2s3s4s10;s5s11;s11;s13;s14;s15s16;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.3140796 0.1933511 0.1546402 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= 9591 NPrTT= 44920 LenC2= 7749 LenP2D= 22607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.61D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 219 219 219 219 219 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -3173.97736769562 -3172.69065921360 1.286708482026 -3174.07366996413 -1.383010750536 -3174.26701482114 -0.193344857005 -3174.44194150617 -0.174926685030 -3174.47124191528 -0.029300409108 -3174.47847942341 -0.007237508127 -3174.47975818328 -0.001278759873 -3174.47992308469 -0.000164901408 -3174.47993590577 -0.000012821081 -3174.47994693489 -0.000011029126 -3174.48005926749 -0.000112332591 -3174.48004631071 0.000012956776 -3174.48006055730 -0.000014246593 -3174.48006057381 -0.000000016506 -3174.48006097292 -0.000000399111 -3174.48006100599 -0.000000033074 -3174.48006100706 -0.000000001067 -3174.48006100736 -0.000000000303 -3174.48006100727 0.000000000091 -3174.48006100730 -0.000000000025 -3174.48006101 21 3.164451119897e+03 -1.168666264370e+04 3.265388111197e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206399. IVT= 180424 IEndB= 180424 NGot= 939524096 MDV= 586480778 LenX= 586480778 LenY= 586427437 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= 26565 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359033291. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.74D-14 1.39D-09 XBig12= 3.25D+02 7.52D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.74D-14 1.39D-09 XBig12= 1.47D+02 2.24D+00. 69 vectors produced by pass 2 Test12= 1.74D-14 1.39D-09 XBig12= 1.23D+00 1.48D-01. 69 vectors produced by pass 3 Test12= 1.74D-14 1.39D-09 XBig12= 2.44D-03 4.55D-03. 68 vectors produced by pass 4 Test12= 1.74D-14 1.39D-09 XBig12= 1.16D-06 7.04D-05. 20 vectors produced by pass 5 Test12= 1.74D-14 1.39D-09 XBig12= 1.31D-10 1.00D-06. 3 vectors produced by pass 6 Test12= 1.74D-14 1.39D-09 XBig12= 1.98D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 367 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.586 22.732 175.979 41.223 -5.964 148.339 311.437 45.444 334.763 111.326 -26.370 344.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1513.600S Wed Aug 2 20:02:58 2017 -100.73960 -100.73697 -100.73611 -100.73506 -100.72979 -76.56139 -18.85067 -18.84997 -18.80735 -10.09783 -10.01702 -10.01192 -9.99517 -9.94586 -9.94289 -9.94033 -9.93993 -9.21823 -9.21564 -9.21478 -9.21313 -9.20859 -7.04481 -7.04241 -7.04159 -7.03892 -7.03457 -7.02999 -7.02978 -7.02721 -7.02711 -7.02639 -7.02619 -7.02554 -7.02512 -7.02070 -7.02000 -6.53040 -4.74717 -4.74635 -4.74621 -1.02717 -0.99398 -0.94217 -0.87532 -0.83413 -0.78789 -0.78279 -0.77950 -0.77849 -0.71877 -0.71044 -0.69643 -0.62375 -0.58551 -0.57345 -0.55810 -0.52692 -0.48818 -0.47935 -0.46780 -0.46031 -0.45740 -0.43588 -0.42824 -0.41923 -0.41258 -0.41124 -0.40015 -0.37252 -0.36346 -0.35506 -0.34502 -0.33186 -0.32190 -0.31796 -0.31576 -0.31366 -0.30990 -0.30658 -0.30048 -0.29503 -0.29351 -0.29273 -0.29044 -0.28784 -0.27898 -0.25434 -0.24204 -0.15742 -0.10394 -0.07868 -0.07251 -0.06903 -0.05498 -0.05054 -0.04122 -0.02048 0.01528 0.05951 0.06644 0.09245 0.09644 0.10768 0.11181 0.12129 0.12892 0.14040 0.15568 0.19033 0.20676 0.21922 0.23108 0.24123 0.25043 0.25899 0.28250 0.29825 0.30643 0.30839 0.31602 0.32738 0.33256 0.33780 0.34521 0.35671 0.36015 0.36879 0.37525 0.38601 0.38997 0.39543 0.41779 0.42253 0.43847 0.45522 0.47581 0.49831 0.50964 0.52968 0.54992 0.56160 0.57003 0.57420 0.57947 0.58114 0.59690 0.60955 0.62500 0.63767 0.64428 0.65772 0.66990 0.67386 0.68804 0.69826 0.70094 0.71058 0.71186 0.71881 0.73699 0.73846 0.76279 0.77586 0.78958 0.82786 0.84547 0.87078 0.87924 0.89696 0.89959 0.91832 0.94178 0.96008 0.96639 0.97871 1.00804 1.02739 1.07750 1.09190 1.11187 1.14913 1.18735 1.20238 1.26473 1.42345 1.46399 1.55903 1.66198 4.55503 4.60559 4.69497 5.83387 5.83549 5.84556 5.84875 5.85465 5.86135 5.86338 5.87678 5.87905 5.88284 5.88510 5.88779 5.88883 5.89282 5.92792 6.18822 8.52850 8.57221 8.68385 8.70100 8.80682 22.22110 22.38549 22.49032 22.51358 22.53601 22.60242 22.62525 22.73595 41.40458 41.43379 41.48371 166.53959 217.39597 217.43653 217.56367 217.58495 217.70999 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 Cl Cl Cl Cl Cl P O O O C C C C C C C C H H H H H H -0.123746 0.102885 0.133262 0.125486 -0.021677 1.111495 -0.445732 -0.504992 -0.522666 -0.135596 0.473950 -0.586338 -0.282135 -0.299559 -0.205025 -0.204595 -0.224131 0.288075 0.286214 0.285734 0.263303 0.243035 0.242752 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 Cl Cl P O O O C C C C C C C C -0.123746 0.102885 0.133262 0.125486 -0.021677 1.111495 -0.445732 -0.504992 -0.522666 0.438693 0.473950 -0.586338 -0.282135 -0.013825 0.058278 0.038440 0.018622 0.00000 -9.39077071e-01 -9.37117972e-01 1.77318559e-01 1.85585722e+02 2.27318125e+01 1.75979447e+02 4.12230856e+01 -5.96408102e+00 1.48338976e+02 -0.0008 0.0022 0.0027 4.3070 6.2471 7.9670 14.7507 25.8392 28.9446 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 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 14.5787 25.8151 28.9261 45.4892 66.1435 79.4873 104.9703 107.8348 142.9644 159.9346 173.7918 191.5087 218.0435 235.2269 247.3364 263.0659 292.7411 305.6001 330.4798 351.7159 360.7162 379.1983 425.7433 440.1921 462.1261 512.9069 538.2498 559.3572 619.1098 649.6557 658.1711 686.7442 704.7082 761.2961 762.7140 826.3600 857.2469 944.7085 949.2854 984.4289 1016.1846 1032.8526 1035.5468 1069.3397 1095.9606 1129.5055 1172.3771 1186.5937 1238.4615 1263.0894 1368.2725 1372.8039 1425.0514 1446.5514 1457.6421 1578.7300 1593.0993 3011.8809 3094.0087 3148.0892 3159.7790 3170.4569 3182.0132 9.2527 22.0013 16.3034 9.3749 15.0153 13.8996 9.9758 14.1228 8.9434 9.2654 14.2872 18.1761 12.2828 8.8419 9.6905 16.3093 11.7701 13.6810 3.6069 7.9925 10.1481 13.9140 10.0779 3.2938 14.8967 5.4859 6.7396 5.8106 8.7732 5.3415 10.5224 9.2927 3.7651 2.2466 2.2372 7.9094 1.3913 1.3711 10.6375 1.3333 7.0763 1.7529 2.2179 17.4122 6.3183 1.6083 1.2170 2.2434 1.0711 1.4342 1.2386 10.1833 2.1740 1.0725 2.4082 6.3937 7.2349 1.0571 1.1081 1.0863 1.0906 1.0955 1.1010 0.0012 0.0086 0.0080 0.0114 0.0387 0.0517 0.0648 0.0968 0.1077 0.1396 0.2542 0.3928 0.3441 0.2882 0.3493 0.6650 0.5943 0.7528 0.2321 0.5825 0.7780 1.1788 1.0763 0.3760 1.8744 0.8503 1.1504 1.0711 1.9813 1.3283 2.6856 2.5821 1.1016 0.7672 0.7668 3.1822 0.6024 0.7209 5.6478 0.7613 4.3053 1.1017 1.4013 11.7310 4.4714 1.2089 0.9856 1.8610 0.9679 1.3481 1.3663 11.3072 2.6012 1.3223 3.0147 9.3890 10.8185 5.6500 6.2500 6.3428 6.4155 6.4880 6.5680 1.0047 0.3098 0.2373 1.0241 0.5432 1.8971 0.2189 0.7959 0.6406 3.7766 0.0074 1.1454 0.9174 1.7523 5.6255 1.3532 10.9428 24.1334 0.0549 25.8742 7.1906 9.5238 29.0031 11.2124 116.2265 6.5143 20.8107 15.1529 29.7619 130.3823 109.5917 68.2006 0.7660 83.5448 181.2498 140.8505 1.6576 4.5125 214.2777 0.5084 58.4317 22.2954 28.3900 103.1093 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