Gaussian 09 GINC-KIMIK2133 CBGUSER 000077206 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.45069999999993 0 1 AuxInfo=1/0/N:11,9,10,13,7,8,12,6,3,1,2,5,4/E:(2,3)(5,6)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s1s6;s2s6;s7;s8;s9s10;s4s5;s3s12;s5;s9;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28767.inp" -scrdir="/scratch/" chk=000077206.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077206 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 7 8 9 9 10 10 11 12 13 13 7 8 13 12 6 12 14 7 8 9 10 11 15 11 16 17 13 18 19 1.7283 1.7287 1.7706 1.2283 1.4012 1.3979 1.0179 1.3949 1.395 1.3949 1.3949 1.3948 1.087 1.3949 1.0871 1.086 1.5104 1.0934 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 5 5 7 1 1 6 2 2 6 7 7 11 8 8 11 9 9 10 4 4 5 3 3 3 12 12 18 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 14 14 7 8 8 6 9 9 6 10 10 11 15 15 11 16 16 10 17 17 5 13 13 12 18 19 18 19 19 127.9453 114.1469 116.5143 120.0375 119.9718 119.9906 121.7515 118.2423 120.0062 121.7443 118.2606 119.9951 120.0056 120.9479 119.0465 120.0135 120.9378 119.0487 119.989 120.0072 120.0039 127.0739 120.4356 112.4814 107.7639 109.1896 109.157 109.9511 111.6166 109.1217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 14 6 6 14 14 5 5 8 8 5 5 7 7 1 1 6 6 2 2 6 6 7 7 15 15 8 8 16 16 4 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 7 8 7 8 4 13 4 13 1 9 1 9 2 10 2 10 11 15 11 15 11 16 11 16 10 17 10 17 9 17 9 17 3 18 19 3 18 19 90.0068 -90.0717 -104.0767 75.8449 -1.1019 179.9999 -166.7344 14.3674 -0.0641 179.9239 -179.9857 0.0024 0.0628 -179.9247 179.9844 -0.0031 179.9821 -0.0122 -0.0063 179.9994 -179.9801 0.0077 0.0078 179.9956 0.011 -179.996 -179.9946 -0.0016 -0.0117 179.9953 -179.9998 0.0072 91.1724 -27.7408 -148.9859 -89.8472 151.2396 29.9946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 5253 NPrTT= 25488 LenC2= 4646 LenP2D= 15060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.73D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00576 0.01726 0.01901 0.02007 0.02153 0.02156 0.02157 0.02158 0.02159 0.02164 0.02215 0.03415 0.04330 0.05937 0.06913 0.13953 0.15007 0.15958 0.15998 0.16002 0.16504 0.18194 0.19988 0.22120 0.22974 0.23606 0.23849 0.24992 0.25123 0.25447 0.28036 0.30037 0.32493 0.33515 0.34526 0.34749 0.35151 0.35220 0.35315 0.40515 0.42587 0.43276 0.44812 0.45409 0.46064 0.46312 0.46482 0.50636 0.51009 0.90896 RFO step: Lambda=-1.13675687D-07. 1 2 0.00067686 0.00000047 0.00000119 0.00000111 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.42245 3.44214 3.58360 2.38471 2.68841 2.61907 1.94104 2.68486 2.68447 2.66096 2.65548 2.66732 2.06568 2.66969 2.06551 2.06761 2.89184 2.07653 2.07929 2.16166 2.06974 2.03903 2.14122 2.10631 2.03531 2.09403 2.06016 2.12807 2.06797 2.07237 2.14284 2.08485 2.08782 2.11031 2.07246 2.09587 2.11476 2.10183 2.09079 2.09053 2.18613 2.05267 2.04430 2.01574 1.85364 1.84831 1.90840 1.91032 1.92563 1.06590 -2.10478 -2.25233 0.86017 -0.00557 -3.13233 -2.97337 0.18306 0.06684 -3.12181 -3.04677 0.04776 0.00444 -3.13916 3.11865 -0.02495 3.06072 -0.05974 -0.03468 3.12804 3.12895 0.00154 -0.01063 -3.13803 -0.00323 -3.13489 3.11696 -0.01470 0.02519 -3.12633 -3.13075 0.00092 3.02933 0.94061 -1.17062 -0.12594 -2.21466 1.95731 -0.00003 -0.00007 0.00016 0.00004 0.00003 -0.00004 0.00001 -0.00001 0.00004 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00003 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00035 0.00081 0.00011 -0.00002 0.00003 0.00005 0.00006 0.00006 -0.00001 0.00011 0.00004 0.00003 -0.00006 0.00003 0.00001 -0.00021 -0.00005 -0.00001 -0.00009 0.00011 -0.00009 -0.00007 -0.00006 0.00012 -0.00003 0.00010 -0.00008 0.00003 0.00013 -0.00016 0.00004 -0.00002 -0.00002 0.00008 -0.00011 0.00003 -0.00001 -0.00004 0.00005 0.00013 -0.00012 0.00000 -0.00009 -0.00011 -0.00036 0.00021 0.00008 0.00027 -0.00010 -0.00024 -0.00049 -0.00063 0.00030 0.00014 0.00068 0.00051 0.00008 -0.00019 0.00022 -0.00005 -0.00003 0.00009 -0.00016 -0.00004 -0.00020 -0.00027 0.00007 -0.00001 0.00023 0.00006 0.00011 -0.00006 0.00001 -0.00005 0.00008 0.00003 -0.00009 -0.00004 0.00008 0.00014 -0.00137 -0.00133 -0.00184 -0.00122 -0.00118 -0.00169 -0.00006 -0.00012 0.00033 0.00000 0.00011 -0.00013 -0.00003 -0.00003 0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00007 0.00002 0.00001 0.00011 -0.00002 -0.00013 -0.00005 0.00001 0.00004 0.00004 0.00001 -0.00002 0.00005 0.00001 -0.00006 -0.00002 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00000 -0.00008 -0.00005 0.00012 -0.00011 -0.00022 -0.00011 0.00000 0.00042 0.00000 0.00026 0.00046 0.00003 0.00023 -0.00036 -0.00033 -0.00014 -0.00011 -0.00010 0.00048 -0.00029 0.00029 0.00001 -0.00026 0.00020 -0.00008 0.00035 0.00035 -0.00022 -0.00022 -0.00047 -0.00014 -0.00020 0.00014 -0.00007 0.00000 -0.00006 0.00000 0.00027 0.00021 -0.00007 -0.00013 -0.00029 0.00006 -0.00019 -0.00032 0.00004 -0.00022 -0.00012 -0.00047 0.00114 0.00010 0.00009 -0.00010 0.00003 0.00004 0.00007 -0.00002 0.00009 0.00002 0.00002 -0.00008 0.00003 0.00000 -0.00014 -0.00003 0.00000 0.00002 0.00010 -0.00021 -0.00012 -0.00004 0.00017 0.00001 0.00010 -0.00010 0.00008 0.00014 -0.00022 0.00002 -0.00001 -0.00001 0.00011 -0.00016 0.00005 0.00001 -0.00006 0.00005 0.00005 -0.00017 0.00012 -0.00020 -0.00032 -0.00047 0.00021 0.00051 0.00026 0.00017 0.00023 -0.00046 -0.00040 -0.00006 -0.00019 0.00053 0.00040 -0.00002 0.00029 -0.00007 0.00024 -0.00002 -0.00017 0.00003 -0.00012 0.00015 0.00007 -0.00015 -0.00023 -0.00024 -0.00008 -0.00009 0.00007 -0.00006 -0.00005 0.00002 0.00003 0.00018 0.00017 0.00001 0.00001 -0.00167 -0.00127 -0.00204 -0.00154 -0.00114 -0.00191 3.42234 3.44166 3.58474 2.38481 2.68849 2.61897 1.94106 2.68490 2.68455 2.66095 2.65557 2.66734 2.06570 2.66962 2.06555 2.06761 2.89170 2.07650 2.07930 2.16168 2.06983 2.03883 2.14110 2.10627 2.03548 2.09404 2.06026 2.12797 2.06805 2.07251 2.14262 2.08487 2.08781 2.11031 2.07257 2.09572 2.11481 2.10184 2.09073 2.09058 2.18618 2.05250 2.04442 2.01554 1.85331 1.84783 1.90861 1.91082 1.92590 1.06607 -2.10455 -2.25280 0.85977 -0.00563 -3.13252 -2.97284 0.18346 0.06682 -3.12152 -3.04684 0.04800 0.00442 -3.13933 3.11868 -0.02507 3.06087 -0.05967 -0.03484 3.12780 3.12871 0.00146 -0.01072 -3.13796 -0.00328 -3.13494 3.11698 -0.01468 0.02537 -3.12616 -3.13074 0.00092 3.02766 0.93934 -1.17265 -0.12748 -2.21580 1.95540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000024 0.003488 0.000677 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.514851e-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 1 2 3 4 5 5 5 6 6 7 8 9 9 10 10 11 12 13 13 7 8 13 12 6 12 14 7 8 9 10 11 15 11 16 17 13 18 19 1.8111 1.8215 1.8964 1.2619 1.4226 1.386 1.0272 1.4208 1.4206 1.4081 1.4052 1.4115 1.0931 1.4127 1.093 1.0941 1.5303 1.0989 1.1003 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 12 5 5 7 1 1 6 2 2 6 7 7 11 8 8 11 9 9 10 4 4 5 3 3 3 12 12 18 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 14 14 7 8 8 6 9 9 6 10 10 11 15 15 11 16 16 10 17 17 5 13 13 12 18 19 18 19 19 123.8539 118.5871 116.8281 122.6827 120.6828 116.6149 119.979 118.0386 121.9295 118.4861 118.7382 122.7756 119.4533 119.6235 120.9119 118.7434 120.0847 121.1668 120.4257 119.7933 119.7785 125.2559 117.6093 117.1297 115.4937 106.2055 105.9002 109.3432 109.4531 110.3306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 14 6 6 14 14 5 5 8 8 5 5 7 7 1 1 6 6 2 2 6 6 7 7 15 15 8 8 16 16 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 7 8 7 8 4 13 4 13 1 9 1 9 2 10 2 10 11 15 11 15 11 16 11 16 10 17 10 17 9 17 9 17 3 18 19 3 18 61.0718 -120.5948 -129.0492 49.2842 -0.3191 -179.469 -170.3616 10.4884 3.8298 -178.8667 -174.567 2.7365 0.2546 -179.8606 178.6856 -1.4296 175.3664 -3.423 -1.9873 179.2232 179.2754 0.0884 -0.6091 -179.7961 -0.1848 -179.616 178.5887 -0.8425 1.4433 -179.1254 -179.3788 0.0525 173.5677 53.8929 -67.0713 -7.2156 -126.8905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.45069999999993 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-0.55563 -0.25533 -0.02920 0.98883 -0.08139 0.17083 1.07716 0.32287 0.63512 0.31897 0.38998 0.52585 -1.60441 1.74328 0.27573 0.15209 -1.32117 -0.22306 -0.09356 0.22104 -0.07893 0.00781 -0.01020 -0.10336 0.08269 0.11668 -0.10812 -0.08024 0.02190 0.06627 -0.05496 0.01858 -0.00449 -0.02803 -0.07499 0.01920 -0.01393 -0.13317 -0.01005 0.00450 -0.00106 0.01384 -0.01842 -0.01035 0.00403 -0.00064 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00015 -0.00012 -0.00010 -0.00016 -0.00022 -0.00005 -0.00005 -0.00008 -0.00012 -0.00007 -0.00030 -0.00001 0.00001 -0.00004 -0.00004 -0.00004 0.00000 -0.00003 -0.00002 -0.00015 0.00690 0.00661 -0.01755 -0.00076 0.05068 -0.00095 -0.02210 0.00034 -0.09119 -0.06783 -0.00294 -0.03604 0.03129 -0.09571 -0.05510 -0.15046 0.06613 0.00660 0.00314 -0.13655 -0.00303 -0.06842 -0.03363 -0.03407 -0.04937 -0.03602 0.00008 0.00337 0.01085 -0.03794 0.09250 0.03999 -0.01575 0.00052 0.06837 -0.00523 -0.00151 -0.02681 -0.00452 -0.04534 -0.01132 0.00193 -0.01239 -0.01050 -0.01510 -0.01048 0.00391 0.13300 -0.05573 -0.03826 -0.02982 -0.00862 0.00877 0.00683 -0.03456 0.07473 0.03060 0.08588 0.01040 -0.05941 -0.00415 0.00059 0.00064 -0.02644 -0.00591 0.00000 0.00846 -0.02832 -0.00740 -0.02058 -0.01177 -0.00880 -0.00540 0.01311 -0.13443 0.03408 0.09753 0.12112 -0.07288 0.00439 -0.01028 -0.02696 0.04932 0.03683 0.06832 0.12425 -0.03762 0.03240 0.07219 -0.01540 0.01480 0.03149 0.02797 -0.05323 -0.05814 0.08074 0.16830 -0.07589 0.04981 -0.11489 -0.08476 -0.44265 -0.19515 -0.13172 -0.21671 0.20222 0.13341 -0.70154 0.68650 0.18407 0.12766 0.92316 0.04797 0.02849 -0.08653 0.03120 0.00290 0.00758 -0.00423 0.00243 0.01649 -0.00713 -0.00688 -0.00142 0.00718 0.02468 0.00745 -0.00353 0.01293 0.00920 -0.00372 -0.00036 0.00821 -0.00073 0.00188 0.00179 0.00223 -0.00020 0.00493 0.00147 -0.00061 0.00004 0.00003 0.00000 0.00003 0.00025 0.00029 0.00075 0.00063 0.00055 0.00367 0.00047 0.00042 0.00058 0.00122 0.00101 0.00014 0.00002 0.00003 -0.00001 0.00023 0.00035 0.00021 0.00041 0.00027 0.00219 -0.01437 -0.00760 0.00040 0.00060 -0.02064 0.00522 -0.00426 -0.00054 -0.00657 -0.02143 -0.00149 -0.02226 0.01053 -0.04733 -0.02239 -0.05928 0.03415 0.03967 -0.00011 -0.07406 0.00377 -0.04755 -0.01997 -0.03318 -0.04722 -0.03410 0.00170 0.00298 0.02622 -0.05463 0.17200 0.06103 0.01266 -0.00283 0.11824 0.02062 -0.00496 -0.05113 -0.02275 -0.38209 -0.10566 0.38845 0.08617 -0.15130 -0.47832 -0.02878 0.15654 1.65179 -0.48378 -0.73687 -0.36513 -0.22236 0.40166 -0.01281 0.17050 0.77798 0.09850 1.79735 -0.62452 -0.42582 -0.06038 -0.18899 -0.31737 -0.40707 0.07888 0.04475 0.09206 -0.39874 -0.18924 0.07121 -0.34483 -0.34106 -0.06128 0.08897 -0.26571 0.12767 0.27496 0.22227 -0.10246 0.15158 0.32313 0.06905 0.20216 0.10459 0.34837 -0.33033 -0.11235 0.10822 -0.00499 0.37850 -0.43354 0.24691 0.21179 -0.25006 -0.97812 -0.59292 -0.53592 0.08755 0.53980 0.19529 0.14243 1.34460 0.65494 0.64569 0.23803 -0.37222 -0.30653 1.71329 -1.56423 -0.40819 -0.18840 -0.91720 0.04103 0.00355 0.01515 0.06604 0.00472 -0.03454 0.06532 -0.04113 -0.18014 0.04167 -0.01327 0.02591 -0.09362 -0.02621 -0.10580 0.01097 -0.07474 -0.06662 0.01346 -0.00049 -0.13626 0.00355 0.01490 0.00291 -0.01578 0.00745 -0.00397 -0.02222 0.00193 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74382 1.22403 0.97456 1.00959 1.09189 0.91885 1.80224 1.78436 1.80196 0.22687 0.22825 0.22742 0.92250 0.69592 0.91300 0.90849 0.55394 0.94413 0.74383 1.22403 0.97462 1.00956 1.09262 0.91959 1.79659 1.78969 1.80220 0.22721 0.22784 0.22739 0.85176 0.76355 0.91617 0.78980 0.65787 0.94822 0.74382 1.22405 0.97376 1.01213 1.08538 0.91796 1.79937 1.78577 1.80338 0.22780 0.22846 0.22729 0.87819 0.71090 0.93149 0.89416 0.57189 0.95818 1.13249 0.85920 0.97722 0.83806 1.31347 1.02273 1.05824 0.42371 0.35943 0.19534 1.15908 0.83114 0.81817 0.72474 0.95745 1.19669 0.98874 0.09012 0.49504 0.19241 1.17424 0.81398 0.75714 0.23576 0.83560 0.92361 0.86421 -0.08137 -0.35772 0.17281 1.17436 0.81382 0.74899 0.67535 0.94913 0.81459 0.83791 0.09216 -0.04154 0.24551 1.17436 0.81383 0.74895 0.66773 0.90661 0.85728 0.83947 0.07443 -0.02064 0.25013 1.17434 0.81406 0.75408 0.50240 0.91005 0.94534 0.78130 0.02967 0.10611 0.21362 1.17434 0.81406 0.75393 0.50405 0.89964 0.95546 0.78129 -0.02270 0.15210 0.21611 1.17439 0.81413 0.75854 0.51696 0.94718 0.91610 0.75960 0.14013 -0.04580 0.22662 1.17452 0.81415 0.79344 0.20304 0.87858 0.74989 0.86847 0.05004 0.16563 0.03720 1.17426 0.81407 0.73043 0.82172 0.89642 0.80773 0.97942 0.16299 0.09696 0.28625 0.49421 0.17937 0.51436 0.22297 0.51432 0.22365 0.51754 0.23518 0.50739 0.18426 0.51394 0.21801 -2.9693 0.5276 -3.2031 4.3994 -86.4175 -94.5545 -99.7677 6.8783 -7.1760 -2.0588 7.1624 -0.9746 -6.1878 6.8783 -7.1760 -2.0588 -127.6448 10.4335 8.8812 -25.9517 23.3422 10.2344 -24.1966 3.2832 10.5205 -2.8072 -2875.8615 -1468.5243 -265.6686 197.5670 22.1595 120.4141 5.9442 20.8447 2.9515 -689.6363 -572.9163 -300.1819 -9.6552 6.2083 35.2630 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.45069999999993 AuxInfo=1/0/N:11,9,10,13,7,8,12,6,3,1,2,5,4/E:(2,3)(5,6)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s1s6;s2s6;s7;s8;s9s10;s4s5;s3s12;s5;s9;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.589556 0.000000 5.454847 4.714450 0.000000 3.195181 4.706916 4.071521 0.000000 3.117497 3.038816 3.022201 2.352119 0.000000 2.805370 2.793583 4.407227 2.910822 1.422644 0.000000 1.811083 4.099155 5.423635 3.234368 2.495072 1.420767 0.000000 4.100634 1.821501 5.129399 3.991237 2.470716 1.420563 2.417630 0.000000 2.767739 4.624994 6.760840 4.406585 3.785492 2.473366 1.408122 2.803509 0.000000 4.627122 2.784578 6.522199 5.009980 3.773056 2.480712 2.819334 1.405220 2.451081 0.000000 4.087237 4.099432 7.225374 5.166115 4.276415 2.853984 2.435098 2.424832 1.411485 1.412741 0.000000 3.291147 4.034803 2.904492 1.261935 1.385951 2.478218 3.193145 3.573903 4.521887 4.810255 5.183370 0.000000 4.431062 4.878571 1.896357 2.392533 2.489370 3.839494 4.616167 4.835282 5.986998 6.164801 6.643248 1.530296 0.000000 3.892298 2.866105 2.415080 3.226486 1.027152 2.115982 3.285107 2.798734 4.504725 4.156979 4.846158 2.064187 2.594032 0.000000 2.874792 5.718001 7.574817 4.998194 4.660698 3.455069 2.167806 3.896506 1.093112 3.446115 2.184590 5.255334 6.696359 5.414464 0.000000 5.719546 2.902944 7.190972 5.917027 4.640276 3.462727 3.912234 2.170072 3.447604 1.093023 2.188341 5.687776 6.972975 4.893882 4.359747 0.000000 4.939687 4.958907 8.313121 6.160068 5.370498 3.948084 3.426770 3.418555 2.173501 2.174472 1.094132 6.253805 7.726642 5.925215 2.516748 2.521855 0.000000 5.277986 5.178728 2.442695 2.665499 3.242506 4.506947 5.350720 5.343865 6.659365 6.661935 7.221815 2.159453 1.098850 3.371096 7.393019 7.391132 8.285359 0.000000 4.334176 5.843721 2.439296 2.753377 3.155501 4.432453 4.940798 5.597134 6.334359 6.869128 7.173366 2.161952 1.100315 3.319810 6.903712 7.756278 8.243246 1.805082 0.000000 0.6594548 0.4165069 0.2824702 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= 163 163 163 163 163 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 5253 NPrTT= 25488 LenC2= 4638 LenP2D= 14927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.27D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 163 163 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1817.50310032887 -1817.38241378010 0.120686548770 -1817.64620826655 -0.263794486451 -1817.65724924998 -0.011040983433 -1817.76865031505 -0.111401065063 -1817.76958159995 -0.000931284908 -1817.77020531858 -0.000623718625 -1817.77025139355 -0.000046074968 -1817.77025704434 -0.000005650792 -1817.77040836995 -0.000151325611 -1817.77040843367 -0.000000063721 -1817.77040819159 0.000000242078 -1817.77040868343 -0.000000491838 -1817.77040870503 -0.000000021603 -1817.77040870561 -0.000000000580 -1817.77040870569 -0.000000000080 -1817.77040870569 0.000000000003 -1817.77040871 17 1.812778528169e+03 -6.441566615327e+03 1.740502714301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502819. IVT= 103580 IEndB= 103580 NGot= 4160749568 MDV= 4064575398 LenX= 4064575398 LenY= 4064547401 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16821268e+00 2.07575090e-01 -1.26019650e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.015075596 0.033944893 -0.005269508 0.025628617 -0.027072230 -0.002558523 0.024666176 -0.039679328 -0.007223012 -0.015193775 0.001665666 0.041011287 0.019829771 -0.000056838 -0.010022649 0.011909741 0.002128808 0.007499311 -0.020541036 -0.018064434 0.005785668 -0.027694069 0.010031342 0.004155549 -0.012338264 0.008267750 0.001517877 -0.009198617 -0.011893802 0.001881573 -0.004162700 -0.000764537 0.000742069 -0.000666269 0.006543690 -0.027548995 -0.009877688 0.031375020 -0.003932767 0.005783871 0.001854148 -0.005183307 -0.000870410 0.005532872 -0.000220311 0.000968668 -0.005471027 0.000398565 -0.005237468 -0.000845719 0.001123494 0.000508487 0.000649563 0.003479603 0.001409369 0.001854163 -0.005635923 0.041011287 0.014444843 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1817.79740208617 -1817.79742780015 -0.000025713977 -1817.79742698312 0.000000817033 -1817.79742804985 -0.000001066732 -1817.79742807692 -0.000000027065 -1817.79742808793 -0.000000011010 -1817.79742808937 -0.000000001440 -1817.79742808940 -0.000000000031 -1817.79742808939 0.000000000007 -1817.79742809 9 1.811823191939e+03 -6.408662319055e+03 1.724604877917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502819. IVT= 103580 IEndB= 103580 NGot= 4160749568 MDV= 4064575398 LenX= 4064575398 LenY= 4064547401 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 -100.726504 -100.718086 -100.712500 -18.760235 -14.059855 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0.627346 0.637407 0.653017 0.665465 0.686206 0.693516 0.716774 0.739120 0.748605 0.753480 0.780721 0.805165 0.828447 0.847434 0.861312 0.889895 0.896932 0.921049 0.940859 0.987764 1.020324 1.051900 1.065881 1.072126 1.083374 1.148325 1.161851 1.199923 1.247702 1.393200 1.453185 1.670577 5.858455 5.875924 5.876906 5.885630 5.890621 5.896640 5.901608 5.914015 5.925497 8.673028 8.787231 8.859140 22.240742 22.383202 22.513618 22.537074 22.551308 22.621293 22.626255 22.742940 31.486061 41.532624 217.550467 217.688950 217.770080 137.016882 137.016825 137.017090 29.117198 22.044713 15.958144 15.955570 15.955743 15.955772 15.956282 15.954992 15.955727 15.954821 21.398274 21.398249 21.398422 20.479153 20.478713 20.497653 20.497884 20.480141 20.497796 20.497982 20.496616 20.498374 2.448393 2.071704 1.977520 2.550278 2.512316 2.451344 2.030090 2.128907 2.091387 1.690490 1.719299 1.728787 1.426748 1.456048 1.365425 1.842550 1.119078 1.779828 1.769736 1.827427 1.228148 2.077568 1.634380 1.786789 1.712814 1.779300 1.764112 2.297545 2.343859 2.429731 2.248546 2.107457 1.778177 1.913983 2.342816 1.704658 1.629871 2.693997 2.540921 2.135847 2.750807 1.750977 1.792686 1.308049 1.388977 1.241447 1.305704 1.500381 1.587120 1.575987 1.789146 1.450146 1.720166 1.245365 1.385418 1.400017 1.358788 1.337035 1.635147 1.502139 1.451504 1.890979 2.038420 1.714315 2.073626 1.799543 2.232103 2.165716 1.800498 1.777729 2.188084 1.864062 1.809407 2.005381 2.149857 3.059795 2.094163 2.550810 2.791300 2.356774 2.366824 2.683205 3.228808 2.521253 2.412489 2.807853 2.849600 3.023539 3.167205 2.949941 2.876769 2.781290 3.027795 2.905455 2.822642 2.862541 2.868608 2.959815 2.969948 2.932192 3.003965 2.952005 2.988901 3.222787 3.112968 3.080385 3.074719 2.669761 2.857889 3.134126 3.322744 2.791078 3.282857 3.046321 3.896777 5.164371 16.516809 16.527513 16.516257 16.553103 16.538167 16.564364 16.575462 16.522278 16.512297 34.777163 34.860487 34.896554 57.407359 57.408829 57.407241 57.404047 57.386749 57.395332 57.394974 57.382896 80.072743 105.845195 561.756279 561.921788 562.004896 1.811823191939D+03 PT1552S Fri Jun 9 21:47:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O N C C C C C C C C H H H H H H 0.028182 0.037466 0.026035 -0.179897 -0.453586 0.661738 -0.310273 -0.312155 -0.230973 -0.228283 -0.207867 0.265039 -0.770245 0.326429 0.262673 0.262025 0.247283 0.308353 0.268056 0.00000 -10.03168 -9.99400 -9.99227 -9.99195 -9.97904 -9.94213 -9.94178 -9.94032 -9.20540 -9.19704 -9.19112 -7.03128 -7.02315 -7.01743 -7.01695 -7.01670 -7.00896 -7.00842 -7.00379 -7.00268 -0.97613 -0.89133 -0.83083 -0.80916 -0.78859 -0.76855 -0.70883 -0.68665 -0.66248 -0.59738 -0.57605 -0.54683 -0.52033 -0.47033 -0.46152 -0.44401 -0.44212 -0.42232 -0.40918 -0.38956 -0.38519 -0.36697 -0.36287 -0.35952 -0.34680 -0.32933 -0.29668 -0.29345 -0.28872 -0.28077 -0.27711 -0.26700 -0.23793 -0.23442 -0.22722 -0.07849 -0.06935 -0.05297 -0.05054 -0.03903 -0.00688 0.06050 0.06965 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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 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 -100.72650 -100.71809 -100.71250 -18.76023 -14.05985 -10.03168 -9.99400 -9.99227 -9.99195 -9.97904 -9.94213 -9.94178 -9.94032 -9.20540 -9.19704 -9.19112 -7.03128 -7.02315 -7.01743 -7.01695 -7.01670 -7.00896 -7.00842 -7.00379 -7.00268 -0.97613 -0.89133 -0.83083 -0.80916 -0.78859 -0.76855 -0.70883 -0.68665 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22400 0.97495 1.00963 1.09241 0.92966 1.80135 1.78463 1.80130 0.22717 0.22872 0.22764 0.90821 0.69289 0.90240 0.91118 0.61358 0.93964 0.74384 1.22401 0.97479 1.01008 1.09068 0.92846 1.79633 1.78857 1.80240 0.22769 0.22838 0.22774 0.84288 0.74343 0.91445 0.82851 0.68476 0.97174 0.74384 1.22403 0.97423 1.01178 1.08483 0.92657 1.80088 1.79542 1.79091 0.22784 0.22828 0.22863 0.89433 0.82585 0.76842 0.96691 0.83024 0.74718 1.13256 0.85913 0.97898 0.86046 1.27814 1.05724 1.03184 0.41165 0.33739 0.26303 1.15911 0.83115 0.82046 0.73226 0.95118 1.10874 1.06873 0.13055 0.35745 0.29417 1.17431 0.81405 0.75674 0.27691 0.82464 0.91328 0.85103 -0.08288 -0.37560 0.16981 1.17448 0.81385 0.74564 0.70329 0.92316 0.78261 0.83079 0.07535 -0.03816 0.23357 1.17449 0.81386 0.74515 0.71113 0.89198 0.80395 0.84062 0.07818 -0.02743 0.25652 1.17438 0.81410 0.75498 0.51800 0.89815 0.94228 0.77757 0.03443 0.10908 0.21423 1.17437 0.81411 0.75447 0.51697 0.88924 0.95044 0.78050 -0.00275 0.13422 0.22023 1.17441 0.81417 0.75741 0.53099 0.93958 0.90197 0.76319 0.14562 -0.04754 0.23176 1.17455 0.81419 0.79505 0.22219 0.88400 0.77863 0.81611 0.03158 0.12916 0.08855 1.17447 0.81402 0.73589 0.82744 0.90469 0.88061 0.81299 0.15944 0.19946 0.14812 0.47781 0.18699 0.51009 0.22737 0.51003 0.22710 0.51324 0.24290 0.50376 0.19734 0.50359 0.19640 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O N C C C C C C C C H H H H H H -0.013197 -0.028745 -0.070172 -0.210423 -0.453788 0.677708 -0.244590 -0.288456 -0.237202 -0.231804 -0.211560 0.265980 -0.657132 0.335201 0.262537 0.262875 0.243859 0.298899 0.300009 0.00000 -8.34170550e-01 -3.91605623e-01 -3.87722903e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1202 -0.9954 -0.9855 2.5411 -80.9260 -97.6334 -101.8025 3.5152 -0.8087 -3.4088 12.5280 -4.1794 -8.3486 3.5152 -0.8087 -3.4088 -98.1135 -2.5530 69.2744 -25.3410 11.1598 48.8123 -22.5339 -7.9269 19.4965 -4.5717 -2626.6102 -1573.7987 -422.7497 34.5752 258.6546 -18.9048 -8.1213 213.1607 10.2136 -678.0402 -583.3459 -346.4891 -15.8805 45.8308 -26.2493 0 -1817.7974281 5.623E-9 5.041E-5 9.3142609,-3.1072909,-6.20697,2.613447,-0.6012697,-2.534383 C01 [X(C8H6Cl3N1O1)] -0.8341706 -0.3916056 -0.3877229 @ -0.000002250 -0.000027204 0.000009507 -0.000039169 0.000059856 0.000005167 0.000046394 -0.000090898 -0.000116676 0.000009016 0.000016196 0.000047285 0.000028159 0.000058912 0.000031398 -0.000061249 0.000004843 0.000010423 0.000029005 0.000059054 -0.000030833 0.000076182 -0.000135250 -0.000000529 -0.000003769 -0.000028856 0.000002953 -0.000035963 0.000049888 -0.000002481 0.000004205 -0.000020689 0.000001087 -0.000036113 -0.000050774 -0.000108596 -0.000071336 0.000139032 0.000163472 0.000016538 -0.000007945 0.000005063 -0.000001895 0.000004986 -0.000000608 0.000007930 -0.000014180 -0.000001650 0.000001020 0.000001664 0.000000561 0.000009560 -0.000004880 0.000002515 0.000023735 -0.000013757 -0.000018058 232.45069999999993 AuxInfo=1/0/N:11,9,10,13,7,8,12,6,3,1,2,5,4/E:(2,3)(5,6)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s1s6;s2s6;s7;s8;s9s10;s4s5;s3s12;s5;s9;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000077206 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H6Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.45069999999993 0 1 AuxInfo=1/0/N:11,9,10,13,7,8,12,6,3,1,2,5,4/E:(2,3)(5,6)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s1s6;s2s6;s7;s8;s9s10;s4s5;s3s12;s5;s9;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11373.inp" -scrdir="/scratch/" chk=000077206-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 000077206 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000174 0.000064 0.011480 0.002735 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.115680e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1054.4368068948 166 372 166 60 60 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.45069999999993 AuxInfo=1/0/N:11,9,10,13,7,8,12,6,3,1,2,5,4/E:(2,3)(5,6)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s1s6;s2s6;s7;s8;s9s10;s4s5;s3s12;s5;s9;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.589557 0.000000 5.454847 4.714450 0.000000 3.195181 4.706916 4.071521 0.000000 3.117497 3.038816 3.022201 2.352119 0.000000 2.805370 2.793583 4.407226 2.910822 1.422644 0.000000 1.811083 4.099155 5.423636 3.234368 2.495072 1.420768 0.000000 4.100634 1.821501 5.129398 3.991237 2.470716 1.420563 2.417630 0.000000 2.767739 4.624993 6.760839 4.406585 3.785491 2.473366 1.408121 2.803509 0.000000 4.627122 2.784577 6.522198 5.009979 3.773055 2.480712 2.819334 1.405219 2.451081 0.000000 4.087238 4.099432 7.225374 5.166116 4.276416 2.853985 2.435098 2.424832 1.411485 1.412742 0.000000 3.291147 4.034803 2.904492 1.261935 1.385951 2.478218 3.193145 3.573903 4.521886 4.810254 5.183371 0.000000 4.431062 4.878570 1.896357 2.392533 2.489371 3.839494 4.616168 4.835282 5.986998 6.164801 6.643248 1.530296 0.000000 3.892299 2.866105 2.415080 3.226486 1.027152 2.115981 3.285107 2.798734 4.504724 4.156979 4.846158 2.064188 2.594032 0.000000 2.874792 5.718001 7.574816 4.998194 4.660697 3.455069 2.167805 3.896506 1.093112 3.446115 2.184590 5.255334 6.696359 5.414464 0.000000 5.719547 2.902944 7.190972 5.917028 4.640277 3.462727 3.912234 2.170072 3.447605 1.093023 2.188341 5.687776 6.972976 4.893882 4.359748 0.000000 4.939688 4.958906 8.313121 6.160068 5.370498 3.948084 3.426770 3.418555 2.173502 2.174473 1.094132 6.253805 7.726642 5.925215 2.516749 2.521855 0.000000 5.277986 5.178728 2.442695 2.665500 3.242506 4.506947 5.350720 5.343865 6.659365 6.661934 7.221815 2.159453 1.098850 3.371097 7.393019 7.391132 8.285358 0.000000 4.334176 5.843722 2.439296 2.753378 3.155501 4.432453 4.940799 5.597134 6.334358 6.869127 7.173366 2.161952 1.100316 3.319811 6.903712 7.756279 8.243246 1.805083 0.000000 C8H6Cl3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.45069999999993 AuxInfo=1/0/N:11,9,10,13,7,8,12,6,3,1,2,5,4/E:(2,3)(5,6)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s1s6;s2s6;s7;s8;s9s10;s4s5;s3s12;s5;s9;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.6594548 0.4165070 0.2824702 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= 5253 NPrTT= 25488 LenC2= 4638 LenP2D= 14927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.27D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1817.54565778529 -1817.14234653761 0.403311247680 -1817.63706267314 -0.494716135539 -1817.73130585284 -0.094243179698 -1817.79035124663 -0.059045393788 -1817.79632618785 -0.005974941221 -1817.79716721720 -0.000841029350 -1817.79727541788 -0.000108200679 -1817.79729361891 -0.000018201029 -1817.79730379921 -0.000010180297 -1817.79739311521 -0.000089316001 -1817.79739277246 0.000000342752 -1817.79739310536 -0.000000332904 -1817.79739337356 -0.000000268202 -1817.79739343558 -0.000000062020 -1817.79739343832 -0.000000002733 -1817.79739343833 -0.000000000018 -1817.79739343835 -0.000000000015 -1817.79739344 18 1.811823213609e+03 -6.408662190707e+03 1.724604776765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502755. IVT= 103516 IEndB= 103516 NGot= 939524096 MDV= 843349990 LenX= 843349990 LenY= 843321993 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= 13861 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98405200. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.06D-14 1.67D-09 XBig12= 2.83D+02 8.59D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.06D-14 1.67D-09 XBig12= 6.31D+01 1.85D+00. 57 vectors produced by pass 2 Test12= 1.06D-14 1.67D-09 XBig12= 4.69D-01 8.43D-02. 57 vectors produced by pass 3 Test12= 1.06D-14 1.67D-09 XBig12= 7.30D-04 2.63D-03. 51 vectors produced by pass 4 Test12= 1.06D-14 1.67D-09 XBig12= 2.66D-07 5.93D-05. 12 vectors produced by pass 5 Test12= 1.06D-14 1.67D-09 XBig12= 2.69D-11 4.57D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.67D-09 XBig12= 3.81D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 294 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.100 -0.725 140.613 2.085 -4.612 70.008 266.315 -8.302 284.416 13.011 -23.604 132.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT737.400S Fri Jun 9 21:50:42 2017 -100.72651 -100.71809 -100.71249 -18.76024 -14.05986 -10.03168 -9.99400 -9.99227 -9.99195 -9.97903 -9.94213 -9.94178 -9.94032 -9.20541 -9.19704 -9.19111 -7.03129 -7.02316 -7.01745 -7.01696 -7.01669 -7.00896 -7.00842 -7.00378 -7.00267 -0.97613 -0.89133 -0.83083 -0.80916 -0.78858 -0.76855 -0.70883 -0.68665 -0.66248 -0.59738 -0.57605 -0.54683 -0.52033 -0.47033 -0.46152 -0.44401 -0.44212 -0.42232 -0.40919 -0.38955 -0.38519 -0.36697 -0.36288 -0.35952 -0.34680 -0.32933 -0.29668 -0.29345 -0.28871 -0.28077 -0.27710 -0.26700 -0.23793 -0.23442 -0.22722 -0.07849 -0.06935 -0.05297 -0.05054 -0.03903 -0.00688 0.06050 0.06965 0.09512 0.10674 0.11899 0.12653 0.13383 0.16303 0.17213 0.17830 0.18973 0.21901 0.22697 0.24242 0.24938 0.25639 0.26460 0.29087 0.29203 0.31618 0.32783 0.33205 0.33502 0.34482 0.35365 0.36003 0.36499 0.36922 0.38122 0.40210 0.41309 0.42350 0.43292 0.46401 0.48345 0.49856 0.51133 0.51603 0.54517 0.56372 0.57667 0.58247 0.61296 0.62733 0.63742 0.65304 0.66546 0.68620 0.69352 0.71678 0.73913 0.74860 0.75347 0.78071 0.80518 0.82845 0.84743 0.86130 0.88990 0.89694 0.92104 0.94087 0.98779 1.02038 1.05189 1.06588 1.07214 1.08341 1.14832 1.16187 1.19991 1.24769 1.39321 1.45320 1.67060 5.85849 5.87593 5.87686 5.88564 5.89065 5.89665 5.90160 5.91402 5.92550 8.67304 8.78723 8.85912 22.24074 22.38320 22.51362 22.53708 22.55131 22.62129 22.62626 22.74294 31.48606 41.53262 217.55048 217.68894 217.77007 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O N C C C C C C C C H H H H H H -0.013258 -0.028820 -0.070203 -0.210410 -0.453800 0.677737 -0.244297 -0.288413 -0.237349 -0.231852 -0.211597 0.265934 -0.657052 0.335194 0.262563 0.262883 0.243868 0.298887 0.299985 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl O N C C C C C C C C -0.013258 -0.028820 -0.070203 -0.210410 -0.118606 0.677737 -0.244297 -0.288413 0.025215 0.031031 0.032271 0.265934 -0.058180 0.00000 7.77123913e-01 3.56552983e-01 -5.18191194e-01 1.56100194e+02 -7.25327705e-01 1.40613147e+02 2.08515919e+00 -4.61230110e+00 7.00079380e+01 -7.3872 -5.1996 -0.0008 -0.0006 0.0021 3.4976 25.3433 58.6101 66.2704 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 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