Gaussian 09 GINC-KIMIK2131 CBGUSER 000035626 EM64L-G09RevD.01 5-May-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 249.03249999999986 0 1 AuxInfo=1/0/N:13,11,12,9,10,8,7,15,16,14,1,2,6,5,4,3/E:(2,3)(4,5)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:23ClClON2N2N2C3CC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s3s7;s7;s7;s9;s10;s11s12;s3s4s5;s1s5s6;s2s4s6;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10601.inp" -scrdir="/scratch/" chk=000035626.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 000035626 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 15 16 8 14 14 16 14 15 15 16 8 9 10 17 18 11 19 12 20 13 21 13 22 23 1.7077 1.7081 1.4223 1.3701 1.3451 1.3428 1.3451 1.3429 1.3427 1.3428 1.4914 1.3949 1.395 1.0982 1.0984 1.3948 1.0867 1.3948 1.0869 1.3947 1.0861 1.3949 1.0861 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|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 8 14 14 15 8 8 9 3 3 3 7 7 17 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 3 3 4 1 1 5 2 2 4 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 14 16 15 16 9 10 10 7 17 18 17 18 18 11 19 19 12 20 20 13 21 21 13 22 22 12 23 23 4 5 5 5 6 6 4 6 6 116.7727 113.5676 113.5678 113.3699 119.9977 120.0071 119.9952 109.392 110.2281 110.4534 109.6313 109.3383 107.773 120.0055 120.7074 119.2869 119.9911 120.7181 119.2906 119.9988 120.0031 119.998 120.0094 120.01 119.9805 120.0 120.0015 119.9986 116.9153 116.8523 126.2324 116.6585 116.7107 126.6307 116.6606 116.7077 126.6317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 14 14 14 8 8 16 16 14 14 15 15 14 14 16 16 15 15 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 19 19 7 7 20 20 9 9 21 21 10 10 22 22 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 14 14 14 14 16 16 14 14 15 15 15 15 16 16 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 17 18 4 5 3 5 2 6 3 4 1 6 1 5 2 4 3 17 18 3 17 18 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 23 -178.2076 61.1758 -57.8124 -179.9719 0.0025 179.9715 -0.0002 179.959 0.0009 -179.9656 0.0061 -179.9543 -0.014 179.9549 0.0146 -179.9654 -0.0074 -89.9856 30.994 148.9404 90.0006 -149.0198 -31.0734 179.9884 0.1373 0.0021 -179.8489 -179.9885 -0.1261 -0.0023 179.8601 0.0013 -179.9616 179.8545 -0.1084 -0.001 179.9592 -179.8654 0.0948 -0.0047 -179.9815 179.9582 -0.0186 0.0045 179.9813 -179.9557 0.0211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 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= 7021 NPrTT= 35335 LenC2= 5906 LenP2D= 19236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.01D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00875 0.01345 0.01642 0.02086 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02161 0.02329 0.02421 0.02441 0.02448 0.02449 0.03729 0.06055 0.06757 0.10731 0.13765 0.15714 0.15993 0.16000 0.16000 0.16000 0.17132 0.18975 0.22000 0.22007 0.22239 0.23522 0.25000 0.25000 0.25000 0.25050 0.25179 0.26621 0.29929 0.31857 0.33872 0.34109 0.34807 0.34970 0.35185 0.35237 0.35265 0.35271 0.36227 0.42215 0.42463 0.46471 0.46492 0.46550 0.48716 0.51496 0.51755 0.53965 0.56251 0.56602 0.58615 0.65624 RFO step: Lambda=-4.18922353D-06. 1 2 3 0.00171493 0.00000452 0.00000000 0.00000436 0.00000098 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.40373 3.39753 2.88198 2.55677 2.59622 2.53801 2.59893 2.54961 2.55751 2.57808 2.84079 2.67879 2.67887 2.08443 2.08427 2.66789 2.07219 2.66782 2.07223 2.67279 2.06962 2.67285 2.06960 2.07026 2.04517 1.98863 1.99188 1.96974 2.10139 2.10072 2.08107 1.86777 1.86667 1.86791 1.97671 1.97690 1.90116 2.10201 2.08814 2.09303 2.10224 2.08793 2.09301 2.09412 2.09399 2.09508 2.09390 2.09404 2.09525 2.09303 2.09499 2.09516 2.01608 2.09120 2.17591 2.03273 2.03241 2.21801 2.03870 2.02228 2.22220 -3.12549 1.03421 -1.00110 3.14084 -0.00133 3.14149 0.00051 -3.13760 -0.00160 3.14084 -0.00138 3.13706 0.00357 -3.13790 -0.00441 3.13938 0.00334 -1.57545 0.47720 2.65347 1.56808 -2.66245 -0.48619 3.13945 0.00295 -0.00406 -3.14056 -3.13927 -0.00265 0.00423 3.14085 0.00180 -3.14091 3.13829 -0.00442 -0.00215 3.14090 -3.13875 0.00430 0.00033 3.13990 -3.14015 -0.00057 -0.00015 -3.13973 3.13998 0.00040 -0.00046 -0.00045 0.00019 0.00039 -0.00025 0.00041 -0.00010 0.00039 0.00006 0.00005 0.00020 0.00013 0.00013 0.00006 0.00007 0.00012 0.00009 0.00011 0.00009 0.00016 0.00007 0.00016 0.00007 0.00008 0.00018 0.00007 0.00007 -0.00004 0.00001 0.00001 -0.00002 -0.00008 0.00008 0.00006 -0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00015 0.00014 0.00001 0.00007 -0.00001 -0.00006 0.00004 0.00000 -0.00005 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00027 0.00011 0.00002 0.00005 0.00035 -0.00021 -0.00026 0.00029 0.00014 -0.00024 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00088 0.00093 -0.00081 -0.00022 0.00030 -0.00011 0.00024 -0.00013 0.00013 0.00008 0.00004 -0.00005 -0.00004 0.00002 0.00001 -0.00004 -0.00004 -0.00004 -0.00004 -0.00007 -0.00003 -0.00007 -0.00003 -0.00004 -0.00022 -0.00029 -0.00027 0.00011 0.00000 -0.00001 0.00002 0.00014 0.00000 0.00005 -0.00003 -0.00003 -0.00010 -0.00003 -0.00006 0.00009 -0.00002 -0.00007 0.00009 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00044 0.00034 -0.00016 0.00012 0.00005 -0.00017 0.00012 0.00006 0.00061 0.00057 0.00067 -0.00042 0.00033 0.00050 -0.00029 -0.00270 0.00128 -0.00015 0.00067 0.00343 -0.00214 -0.00266 0.00292 0.00150 -0.00245 0.00031 0.00039 0.00018 0.00010 0.00018 -0.00002 -0.00006 -0.00014 0.00014 0.00007 0.00005 0.00014 -0.00015 -0.00006 -0.00010 -0.00007 -0.00003 0.00001 0.00012 0.00008 0.00003 -0.00001 0.00007 0.00001 0.00003 -0.00003 -0.00008 -0.00002 -0.00004 0.00002 -0.00294 -0.00301 0.00155 0.00085 -0.00095 0.00050 -0.00075 0.00051 -0.00013 -0.00009 0.00013 0.00013 0.00012 0.00000 0.00004 0.00015 0.00013 0.00014 0.00012 0.00019 0.00009 0.00020 0.00009 0.00012 0.00055 0.00073 0.00069 0.00008 0.00002 0.00005 -0.00007 -0.00025 0.00028 0.00011 -0.00009 -0.00009 0.00007 0.00008 0.00014 -0.00022 0.00006 0.00016 -0.00022 -0.00004 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00037 0.00093 -0.00057 0.00056 -0.00007 -0.00046 0.00052 -0.00004 -0.00047 -0.00178 -0.00169 -0.00196 0.00059 -0.00005 -0.00041 0.00027 -0.00183 0.00051 0.00078 0.00007 0.00235 -0.00129 -0.00172 0.00192 0.00082 -0.00150 -0.00084 -0.00071 -0.00076 -0.00037 -0.00024 -0.00029 0.00014 0.00038 -0.00033 -0.00008 -0.00013 -0.00038 0.00033 0.00008 0.00026 0.00016 0.00002 -0.00008 -0.00027 -0.00018 -0.00002 0.00007 -0.00019 -0.00006 -0.00009 0.00004 0.00019 0.00006 0.00010 -0.00003 -0.00206 -0.00209 0.00075 0.00063 -0.00065 0.00040 -0.00050 0.00038 0.00000 0.00000 0.00016 0.00008 0.00007 0.00002 0.00004 0.00011 0.00009 0.00010 0.00008 0.00013 0.00006 0.00013 0.00006 0.00008 0.00033 0.00044 0.00042 0.00019 0.00002 0.00003 -0.00005 -0.00012 0.00028 0.00015 -0.00012 -0.00012 -0.00004 0.00006 0.00008 -0.00014 0.00004 0.00009 -0.00014 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00027 0.00049 -0.00023 0.00039 0.00004 -0.00041 0.00034 0.00008 -0.00041 -0.00117 -0.00111 -0.00129 0.00017 0.00028 0.00010 -0.00002 -0.00453 0.00179 0.00063 0.00074 0.00579 -0.00343 -0.00438 0.00483 0.00232 -0.00395 -0.00053 -0.00033 -0.00058 -0.00027 -0.00006 -0.00031 0.00008 0.00025 -0.00018 -0.00002 -0.00008 -0.00024 0.00018 0.00002 0.00016 0.00010 -0.00001 -0.00007 -0.00014 -0.00009 0.00001 0.00006 -0.00012 -0.00005 -0.00006 0.00001 0.00011 0.00005 0.00006 -0.00001 3.40167 3.39544 2.88273 2.55740 2.59557 2.53840 2.59843 2.54999 2.55751 2.57807 2.84096 2.67886 2.67895 2.08445 2.08431 2.66800 2.07228 2.66791 2.07232 2.67291 2.06967 2.67298 2.06966 2.07034 2.04551 1.98907 1.99230 1.96994 2.10141 2.10075 2.08102 1.86765 1.86696 1.86806 1.97659 1.97678 1.90112 2.10207 2.08822 2.09289 2.10228 2.08802 2.09287 2.09410 2.09398 2.09510 2.09390 2.09403 2.09526 2.09300 2.09502 2.09517 2.01581 2.09170 2.17568 2.03313 2.03245 2.21760 2.03904 2.02236 2.22179 -3.12665 1.03309 -1.00239 3.14101 -0.00105 3.14159 0.00049 3.14106 0.00019 3.14147 -0.00064 -3.14034 0.00014 3.14091 0.00043 -3.14148 -0.00061 -1.57598 0.47688 2.65289 1.56781 -2.66252 -0.48650 3.13953 0.00319 -0.00424 -3.14057 -3.13936 -0.00289 0.00441 3.14087 0.00196 -3.14081 3.13828 -0.00449 -0.00229 3.14081 -3.13874 0.00436 0.00021 3.13985 -3.14021 -0.00056 -0.00004 -3.13968 3.14004 0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000456 0.000129 0.009820 0.001714 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.236367e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 15 16 8 14 14 16 14 15 15 16 8 9 10 17 18 11 19 12 20 13 21 13 22 23 1.8012 1.7979 1.5251 1.353 1.3739 1.3431 1.3753 1.3492 1.3534 1.3643 1.5033 1.4176 1.4176 1.103 1.1029 1.4118 1.0966 1.4117 1.0966 1.4144 1.0952 1.4144 1.0952 1.0955 -DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 8 14 14 15 8 8 9 3 3 3 7 7 17 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 3 3 4 1 1 5 2 2 4 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 14 16 15 16 9 10 10 7 17 18 17 18 18 11 19 19 12 20 20 13 21 21 13 22 22 12 23 23 4 5 5 5 6 6 4 6 6 117.1799 113.9399 114.1261 112.8581 120.4009 120.3624 119.2366 107.0153 106.9525 107.0231 113.2574 113.2682 108.9283 120.4364 119.6414 119.9215 120.4493 119.6295 119.9206 119.9842 119.9768 120.039 119.9714 119.9795 120.049 119.9217 120.0342 120.044 115.5127 119.8171 124.6702 116.467 116.4487 127.0828 116.8087 115.8681 127.3224 -DE/DX = 0.0002|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D44 D45 D46 14 14 14 8 8 16 16 14 14 15 15 14 14 16 16 15 15 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 19 19 7 7 20 20 9 9 21 21 10 10 22 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 8 8 14 14 14 14 16 16 14 14 15 15 15 15 16 16 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 17 18 4 5 3 5 2 6 3 4 1 6 1 5 2 4 3 17 18 3 17 18 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 -179.0772 59.2558 -57.3588 179.9568 -0.0762 179.9942 0.029 180.229 -0.0917 179.957 -0.0792 -180.2598 0.2045 180.2117 -0.2525 -180.1268 0.1912 -90.2664 27.3418 152.0326 89.8444 -152.5474 -27.8566 179.8772 0.1688 -0.2324 -179.9408 -179.8671 -0.1521 0.2424 179.9574 0.1032 -179.9608 179.8108 -0.2532 -0.1232 179.9605 -179.8374 0.2463 0.0187 179.9032 -179.9172 -0.0327 -0.0088 -179.8933 179.9075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.03249999999986 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-0.82520 0.25080 0.01091 0.12730 -0.50164 0.02273 -0.41106 -0.40679 -0.53266 -0.10158 0.01120 -0.25479 -0.02669 0.04221 -1.09606 -0.41096 2.76992 0.09700 0.89346 0.00513 0.65225 -0.05567 0.19584 0.09614 -0.14018 -0.12757 -0.03742 -0.08333 -0.01961 0.00460 -0.03830 0.02655 0.02430 0.00281 0.00152 -0.34079 0.82340 3.85746 0.01963 -0.42611 0.02234 0.74185 0.04421 0.00430 -0.00653 -0.06326 0.15419 0.08770 -0.31994 -0.06755 0.44333 -0.02246 0.20937 -0.02789 -0.29929 0.14689 0.05097 -0.85553 -0.01873 -0.80209 -0.32973 0.44125 -0.77995 -0.03967 1.90512 -0.32333 -0.14278 0.09544 -1.97368 3.36609 0.25106 -0.08613 -0.41338 0.01466 -0.74755 -2.15986 0.22660 0.00018 -0.00009 -0.00587 -0.00471 0.00502 0.00269 0.01064 -0.00213 -0.08749 0.01444 -0.00311 -0.02037 0.10747 -0.00014 -0.09059 0.05276 -0.00703 -0.02626 0.00377 -0.00368 0.00277 0.01005 0.00201 -0.00048 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74385 1.22399 0.97495 1.00896 1.10447 0.89021 1.80176 1.78563 1.80092 0.22649 0.22780 0.22727 0.92109 0.71516 0.90192 0.87389 0.55022 0.91917 0.74385 1.22399 0.97492 1.00909 1.10439 0.89223 1.79637 1.79095 1.80092 0.22690 0.22737 0.22727 0.85274 0.78307 0.90188 0.76128 0.65755 0.91868 1.13232 0.85931 0.95421 0.86368 1.00216 1.18115 1.26650 0.16349 0.31057 0.43223 1.15970 0.83032 0.89120 0.71042 0.94536 1.12155 0.88854 -0.11613 0.21309 0.27211 1.15967 0.83035 0.88811 0.69923 1.00926 1.06106 0.90069 0.00667 0.12810 0.30398 1.15972 0.83032 0.89166 0.69865 1.15086 0.91430 0.88878 0.23218 -0.16321 0.27753 1.17431 0.81389 0.75606 0.36326 0.89571 0.79503 0.93179 -0.15801 0.17263 -0.22866 1.17427 0.81408 0.74553 0.67261 0.85825 0.79212 0.99821 0.06377 0.07695 0.25413 1.17437 0.81401 0.75540 0.53220 0.92135 0.77018 0.93890 0.09231 0.23008 0.16916 1.17437 0.81400 0.75526 0.53340 0.92171 0.77085 0.93777 0.09682 0.23224 0.16308 1.17438 0.81411 0.75681 0.50381 0.91684 0.76686 0.94176 0.03538 0.22520 0.09573 1.17438 0.81411 0.75685 0.50358 0.91613 0.76666 0.94260 0.03042 0.22314 0.10274 1.17439 0.81413 0.75767 0.51526 0.93572 0.76567 0.92071 0.15555 0.23017 -0.03534 1.17434 0.81425 0.79363 0.21044 0.84101 0.90190 0.80333 -0.02718 0.18890 0.17331 1.17432 0.81424 0.78659 0.45082 0.90327 0.87976 0.80252 0.21814 0.03339 0.21550 1.17432 0.81424 0.78376 0.45092 0.89456 0.88658 0.80474 0.17886 0.09820 0.21978 0.51542 0.25061 0.51501 0.25049 0.52005 0.23967 0.51999 0.24003 0.52012 0.24421 0.52008 0.24432 0.51995 0.24196 -2.9195 1.4365 -0.0165 3.2538 -104.3230 -112.6887 -96.8430 1.1332 -0.0964 0.1119 0.2952 -8.0705 7.7753 1.1332 -0.0964 0.1119 -269.9102 -1.3143 -0.6383 -38.4516 -27.6074 -0.3244 -64.5280 -2.4617 -0.1192 -0.5211 -7030.1111 -1320.2830 -326.7463 82.6301 -7.3472 12.5859 0.6661 -3.2705 1.6219 -1429.7687 -1160.6153 -286.4363 2.0342 0.0114 7.1819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.03249999999986 AuxInfo=1/0/N:13,11,12,9,10,8,7,15,16,14,1,2,6,5,4,3/E:(2,3)(4,5)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:23ClClON2N2N2C3CC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s3s7;s7;s7;s9;s10;s11s12;s3s4s5;s1s5s6;s2s4s6;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.372655 0.000000 5.049479 4.991032 0.000000 4.511352 2.685950 2.306356 0.000000 2.688995 4.500677 2.360606 2.434866 0.000000 2.692082 2.689600 4.085458 2.426277 2.419495 0.000000 6.683152 7.412417 2.434644 4.734698 4.214284 6.372129 0.000000 5.182200 6.368923 1.525078 3.703906 2.738343 4.996741 1.503282 0.000000 7.511439 8.064382 3.278804 5.453298 5.083408 7.163519 1.417552 2.534969 0.000000 7.487836 8.047885 3.274341 5.438943 5.064089 7.140885 1.417598 2.534521 2.445814 0.000000 8.904604 9.200934 4.502051 6.635876 6.451197 8.493071 2.455653 3.832946 1.411789 2.825191 0.000000 8.884691 9.186357 4.498784 6.624000 6.435969 8.473917 2.455815 3.832719 2.825469 1.411747 2.448838 0.000000 9.517599 9.714028 5.002657 7.150158 7.030782 9.077910 2.836748 4.340030 2.447338 2.447173 1.414378 1.414412 0.000000 3.948308 3.941213 1.352986 1.373859 1.375295 2.733028 3.694141 2.457947 4.519989 4.505531 5.805762 5.794470 6.348157 0.000000 1.801174 3.919150 3.541550 2.710195 1.349196 1.353376 5.555671 4.086829 6.392156 6.368692 7.765233 7.745891 8.360468 2.286626 0.000000 3.930370 1.797895 3.500492 1.343056 2.702902 1.364260 5.925729 4.735356 6.662582 6.643285 7.901559 7.885203 8.447121 2.277882 2.264346 0.000000 4.836807 6.554454 2.126863 3.992987 2.658278 4.954223 2.187703 1.103035 2.715863 3.431344 4.107550 4.612626 4.882415 2.708941 3.939632 4.869826 0.000000 4.809955 6.545952 2.127731 3.985070 2.633743 4.934401 2.187767 1.102948 3.430154 2.717201 4.611469 4.108303 4.882128 2.696795 3.914331 4.856203 1.795122 0.000000 7.210139 7.860924 3.370486 5.341720 4.908280 6.902950 2.179320 2.742214 1.096557 3.439602 2.177158 3.922023 3.440670 4.429360 6.142200 6.462876 2.506943 3.753072 0.000000 7.166126 7.830807 3.362677 5.315605 4.872459 6.861013 2.179251 2.741256 3.439534 1.096579 3.921768 2.177128 3.440571 4.402987 6.098541 6.427408 3.754643 2.509390 4.345453 0.000000 9.621437 9.831585 5.316040 7.343647 7.217642 9.198505 3.446689 4.710028 2.176624 3.920384 1.095193 3.441686 2.179624 6.572142 8.499029 8.591788 4.809678 5.561839 2.505982 5.016960 0.000000 9.588562 9.807324 5.311069 7.324543 7.193358 9.167004 3.446824 4.709600 3.920654 2.176611 3.441742 1.095187 2.179756 6.554354 8.467527 8.565013 5.563333 4.810803 5.017209 2.505978 4.347349 0.000000 10.612555 10.672438 6.059100 8.156219 8.122332 10.142214 3.932285 5.435567 3.440072 3.440013 2.179856 2.179991 1.095537 7.409632 9.448855 9.469013 5.958414 5.958126 4.345473 4.345534 2.510955 2.511313 0.000000 0.7332415 0.1723782 0.1470862 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= 179 179 179 179 179 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 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= 7021 NPrTT= 35335 LenC2= 5861 LenP2D= 19000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.13D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 178 178 178 178 178 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1543.56505090761 -1542.83118520165 0.733865705962 -1543.79496682772 -0.963781626074 -1543.82376648670 -0.028799658976 -1543.83669679670 -0.012930310004 -1543.84087122297 -0.004174426272 -1543.84097682904 -0.000105606066 -1543.84100726172 -0.000030432681 -1543.84101002356 -0.000002761834 -1543.84105363205 -0.000043608497 -1543.84105377428 -0.000000142225 -1543.84105366310 0.000000111175 -1543.84105399402 -0.000000330913 -1543.84105400178 -0.000000007768 -1543.84105400223 -0.000000000443 -1543.84105400228 -0.000000000056 -1543.84105400231 -0.000000000030 -1543.84105400 17 1.539572037389e+03 -6.005372651060e+03 1.739118280620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242981. IVT= 129556 IEndB= 129556 NGot= 4160749568 MDV= 3995990428 LenX= 3995990428 LenY= 3995953887 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14863077e+00 5.65153422e-01 -6.48512563e-03 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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.016226871 0.039786856 0.000056835 0.025893618 -0.032476046 0.000398685 0.028406036 -0.035903511 0.000682478 -0.002324396 -0.013306818 0.000012211 0.003893037 0.014963217 -0.000096948 0.012633320 0.006112811 0.000054852 0.011179747 -0.000830381 -0.000567995 -0.021873950 0.034398842 -0.000027376 -0.001015199 -0.000202988 -0.010006600 -0.000636321 0.000240744 0.010011798 -0.005189079 -0.001737211 -0.010745223 -0.004963233 -0.001331047 0.010979446 -0.012181572 -0.003481129 0.000322379 -0.029963863 -0.003907591 -0.000481949 -0.007995506 -0.014289235 0.000072974 -0.018337282 0.006890062 -0.000176605 0.004652607 0.002953465 -0.003151390 0.005060427 0.002900446 0.002682964 0.004587820 0.001132670 -0.004976941 0.004693216 0.001345316 0.004748181 -0.003249324 -0.000918975 -0.005537018 -0.003054185 -0.000657669 0.005623121 -0.006442788 -0.001681829 0.000122121 0.039786856 0.012392850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1543.85703408012 -1543.85710112359 -0.000067043469 -1543.85709274004 0.000008383551 -1543.85710440673 -0.000011666698 -1543.85731857459 -0.000214167852 -1543.85731813324 0.000000441350 -1543.85731887331 -0.000000740077 -1543.85731894027 -0.000000066955 -1543.85731900256 -0.000000062289 -1543.85731900300 -0.000000000439 -1543.85731900310 -0.000000000101 -1543.85731900313 -0.000000000028 -1543.85731900 12 1.538495663697e+03 -5.956636287641e+03 1.715496919906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242981. IVT= 129556 IEndB= 129556 NGot= 4160749568 MDV= 3995990428 LenX= 3995990428 LenY= 3995953887 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.733941 -100.730689 -18.842029 -14.057578 -14.056938 -14.054681 -10.074857 -10.064618 -10.062459 -9.983340 -9.935843 -9.925766 -9.925743 -9.924908 -9.923619 -9.923580 -9.212877 -9.209618 -7.039037 -7.035826 -7.025452 -7.023578 -7.022209 -7.020247 -1.042016 -0.988146 -0.895696 -0.875032 -0.799381 -0.797944 -0.794779 -0.731309 -0.692906 -0.666445 -0.634031 -0.618499 -0.567002 -0.565672 -0.543800 -0.514876 -0.479800 -0.474461 -0.453309 -0.443866 -0.432003 -0.419347 -0.403900 -0.392658 -0.391110 -0.371228 -0.362118 -0.353859 -0.344402 -0.337907 -0.320241 -0.317401 -0.299614 -0.293799 -0.291415 -0.284215 -0.274571 -0.262785 -0.256752 -0.243988 -0.243733 -0.115417 -0.104403 -0.069761 -0.054783 -0.051303 -0.015827 0.022336 0.031631 0.072046 0.081712 0.093624 0.117115 0.124299 0.129307 0.134992 0.141655 0.144953 0.161098 0.166993 0.184727 0.194020 0.196895 0.208271 0.216897 0.229829 0.244273 0.246754 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15.957689 15.954665 15.953913 15.955983 15.956101 15.955754 15.956123 21.398164 21.398156 20.478370 20.478312 20.497034 20.499113 20.497012 20.499214 2.321831 2.052915 2.151644 2.213128 2.434893 1.927662 2.791160 1.635799 1.608616 1.863314 2.327886 2.030921 1.680991 1.427642 1.592274 1.869979 1.041358 1.260229 2.114298 1.230519 1.578584 2.023687 1.491819 1.430048 1.204153 1.563833 1.430156 2.057874 1.787802 1.442949 1.623916 1.375214 2.345838 2.362171 2.430841 2.266113 2.114883 2.035262 2.076717 1.289753 1.149814 2.021742 2.119226 1.689730 1.389695 3.066436 2.985224 2.430760 2.182551 1.373255 1.271034 1.632544 1.149946 1.202419 2.057226 1.369725 1.898902 1.307155 1.545935 2.019177 2.422935 1.814212 1.002484 0.995906 1.387660 1.410538 1.730962 1.131699 1.700041 1.112946 1.285294 1.534166 1.488620 1.999495 1.252667 1.430108 1.912643 1.278820 1.816455 2.573544 1.823348 1.995916 1.681708 3.039892 1.604818 1.919256 1.917125 1.870204 2.230459 1.728495 3.777491 2.044370 2.024705 2.051409 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74387 1.22397 0.97522 1.00938 1.10314 0.90250 1.80053 1.78501 1.80133 0.22702 0.22841 0.22759 0.90019 0.70014 0.90305 0.88074 0.60023 0.94298 0.74387 1.22396 0.97520 1.00946 1.10342 0.90317 1.79630 1.78926 1.80129 0.22735 0.22800 0.22757 0.84624 0.75528 0.90275 0.79884 0.67446 0.94100 1.13243 0.85921 0.96071 0.88105 0.99716 1.16096 1.25153 0.17088 0.33417 0.43453 1.15975 0.83029 0.89316 0.72366 0.94803 1.10192 0.88438 -0.10402 0.20513 0.27803 1.15971 0.83034 0.88735 0.71727 0.99340 1.05516 0.89944 -0.01208 0.15476 0.31004 1.15978 0.83029 0.89384 0.71839 1.14384 0.89860 0.88661 0.23569 -0.16998 0.28345 1.17435 0.81398 0.75428 0.39171 0.87973 0.79728 0.92200 -0.14359 0.16456 -0.23649 1.17444 0.81402 0.74874 0.71519 0.83540 0.75251 0.99580 0.07073 0.08401 0.26148 1.17441 0.81404 0.75552 0.55229 0.90857 0.76586 0.93001 0.08993 0.22871 0.15967 1.17441 0.81404 0.75547 0.55285 0.90893 0.76642 0.92906 0.09242 0.23056 0.15471 1.17442 0.81415 0.75666 0.51911 0.90282 0.76669 0.93451 0.04088 0.22186 0.09183 1.17442 0.81415 0.75668 0.51902 0.90233 0.76640 0.93531 0.03767 0.21987 0.09709 1.17444 0.81416 0.75810 0.53324 0.92423 0.76165 0.91076 0.15284 0.22957 -0.03322 1.17441 0.81427 0.79511 0.22853 0.84024 0.88537 0.79310 -0.02626 0.18419 0.17915 1.17443 0.81428 0.77862 0.49131 0.88457 0.85219 0.78854 0.20447 0.03687 0.21505 1.17443 0.81427 0.77661 0.49233 0.87779 0.85803 0.78943 0.17705 0.09196 0.21926 0.51128 0.24359 0.51113 0.24315 0.51527 0.24988 0.51526 0.25001 0.51536 0.25184 0.51535 0.25182 0.51525 0.24995 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 O N N N C C C C C C C C C C H H H H H H H 0.044721 0.052571 -0.182633 0.079661 0.004611 0.119482 0.482207 -0.452327 -0.379018 -0.378881 -0.222940 -0.222934 -0.225772 0.131885 -0.240339 -0.271157 0.245131 0.245726 0.234847 0.234729 0.232806 0.232823 0.234801 0.00000 -1.74262173e+00 5.93532369e-01 -8.07256573e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4293 1.5086 -0.0205 4.6792 -106.3708 -113.9846 -96.9966 1.6127 -0.0462 0.2048 -0.5868 -8.2006 8.7874 1.6127 -0.0462 0.2048 -307.1809 0.1716 0.4017 -48.0611 -29.7962 0.4530 -70.4660 -1.4384 0.0731 -0.3053 -7302.3135 -1425.5806 -331.6823 119.4445 0.4225 -0.8145 7.0490 3.0205 8.0337 -1503.9843 -1199.9436 -304.5540 4.1260 1.6033 5.7903 0 -1543.857319 9.545E-9 2.353E-4 -0.4362443,-6.096972,6.5332163,1.1989768,-0.0343668,0.1522669 C01 [X(C10H7Cl2N3O1)] -1.7426217 0.5935324 -0.0080726 @ -0.000166837 -0.000420673 0.000207182 -0.000256026 0.000372398 0.000130828 -0.000258099 -0.000247300 0.000045696 -0.000584041 0.000181114 0.000130937 -0.000351599 -0.000209421 0.000252152 0.000050568 0.000001020 0.000466141 -0.000007970 -0.000050379 -0.000010254 0.000099387 0.000038926 -0.000021400 -0.000041216 0.000025028 -0.000025455 -0.000038225 0.000015621 0.000030261 -0.000005523 -0.000019955 -0.000067668 0.000001616 -0.000014126 0.000069317 -0.000090741 -0.000024298 0.000000407 0.000506763 0.000031138 0.000044444 0.000520457 0.000564142 -0.000773649 0.000656506 -0.000415627 -0.000486509 -0.000015493 0.000099973 -0.000017939 -0.000013471 0.000093151 0.000022970 0.000055577 0.000006661 -0.000075205 0.000055787 0.000009537 0.000073083 -0.000021308 -0.000009022 -0.000066034 -0.000020342 -0.000007102 0.000067390 -0.000075771 -0.000020807 0.000003305 249.03249999999986 AuxInfo=1/0/N:13,11,12,9,10,8,7,15,16,14,1,2,6,5,4,3/E:(2,3)(4,5)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:23ClClON2N2N2C3CC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s3s7;s7;s7;s9;s10;s11s12;s3s4s5;s1s5s6;s2s4s6;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000035626 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H7Cl2N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.03249999999986 0 1 AuxInfo=1/0/N:13,11,12,9,10,8,7,15,16,14,1,2,6,5,4,3/E:(2,3)(4,5)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:23ClClON2N2N2C3CC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s3s7;s7;s7;s9;s10;s11s12;s3s4s5;s1s5s6;s2s4s6;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11353.inp" -scrdir="/scratch/" chk=000035626-Freq.chk nprocshared=8 mem=31GB #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 000035626 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000761 0.000234 0.064665 0.022060 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.739662e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1158.7863999202 190 436 190 65 65 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 0 249.03249999999986 AuxInfo=1/0/N:13,11,12,9,10,8,7,15,16,14,1,2,6,5,4,3/E:(2,3)(4,5)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:23ClClON2N2N2C3CC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s3s7;s7;s7;s9;s10;s11s12;s3s4s5;s1s5s6;s2s4s6;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.372655 0.000000 5.049479 4.991032 0.000000 4.511351 2.685950 2.306356 0.000000 2.688995 4.500677 2.360606 2.434866 0.000000 2.692082 2.689600 4.085457 2.426277 2.419495 0.000000 6.683152 7.412417 2.434644 4.734698 4.214285 6.372129 0.000000 5.182199 6.368923 1.525078 3.703906 2.738343 4.996740 1.503283 0.000000 7.511439 8.064382 3.278804 5.453298 5.083408 7.163519 1.417553 2.534970 0.000000 7.487836 8.047884 3.274340 5.438943 5.064089 7.140885 1.417598 2.534521 2.445814 0.000000 8.904604 9.200934 4.502051 6.635877 6.451197 8.493071 2.455653 3.832946 1.411789 2.825191 0.000000 8.884691 9.186357 4.498784 6.624000 6.435970 8.473917 2.455815 3.832720 2.825469 1.411747 2.448838 0.000000 9.517599 9.714028 5.002657 7.150158 7.030782 9.077910 2.836748 4.340031 2.447338 2.447173 1.414378 1.414412 0.000000 3.948309 3.941212 1.352986 1.373858 1.375295 2.733029 3.694141 2.457947 4.519989 4.505530 5.805762 5.794470 6.348157 0.000000 1.801174 3.919150 3.541549 2.710195 1.349196 1.353376 5.555671 4.086829 6.392156 6.368692 7.765233 7.745891 8.360468 2.286626 0.000000 3.930369 1.797894 3.500492 1.343056 2.702902 1.364259 5.925729 4.735356 6.662583 6.643286 7.901560 7.885203 8.447121 2.277882 2.264346 0.000000 4.836807 6.554454 2.126863 3.992987 2.658278 4.954223 2.187703 1.103035 2.715864 3.431344 4.107551 4.612626 4.882415 2.708941 3.939632 4.869826 0.000000 4.809955 6.545952 2.127731 3.985071 2.633744 4.934402 2.187766 1.102947 3.430153 2.717201 4.611469 4.108303 4.882128 2.696795 3.914331 4.856203 1.795122 0.000000 7.210139 7.860924 3.370486 5.341720 4.908280 6.902950 2.179321 2.742215 1.096557 3.439602 2.177158 3.922023 3.440670 4.429360 6.142200 6.462876 2.506944 3.753071 0.000000 7.166126 7.830807 3.362677 5.315605 4.872459 6.861013 2.179251 2.741256 3.439535 1.096579 3.921768 2.177129 3.440571 4.402987 6.098540 6.427408 3.754644 2.509390 4.345453 0.000000 9.621438 9.831585 5.316040 7.343647 7.217642 9.198505 3.446690 4.710029 2.176625 3.920384 1.095194 3.441686 2.179624 6.572142 8.499029 8.591789 4.809679 5.561839 2.505982 5.016961 0.000000 9.588562 9.807325 5.311069 7.324543 7.193358 9.167004 3.446823 4.709600 3.920654 2.176610 3.441741 1.095186 2.179755 6.554353 8.467527 8.565013 5.563332 4.810803 5.017208 2.505978 4.347349 0.000000 10.612556 10.672438 6.059101 8.156219 8.122333 10.142214 3.932285 5.435567 3.440072 3.440013 2.179856 2.179991 1.095537 7.409632 9.448855 9.469014 5.958415 5.958126 4.345473 4.345535 2.510956 2.511313 0.000000 C10H7Cl2N3O 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 0 249.03249999999986 AuxInfo=1/0/N:13,11,12,9,10,8,7,15,16,14,1,2,6,5,4,3/E:(2,3)(4,5)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:23ClClON2N2N2C3CC3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s3s7;s7;s7;s9;s10;s11s12;s3s4s5;s1s5s6;s2s4s6;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7332416 0.1723781 0.1470862 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= 7021 NPrTT= 35335 LenC2= 5861 LenP2D= 19000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.13D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 178 178 178 178 178 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1543.59905413601 -1543.57782256164 0.021231574361 -1543.83083702792 -0.253014466279 -1543.83413449786 -0.003297469937 -1543.85428396837 -0.020149470513 -1543.85698266623 -0.002698697861 -1543.85707600963 -0.000093343400 -1543.85710183958 -0.000025829946 -1543.85710405041 -0.000002210830 -1543.85731870640 -0.000214655987 -1543.85731853130 0.000000175102 -1543.85731876622 -0.000000234922 -1543.85731906882 -0.000000302602 -1543.85731909615 -0.000000027334 -1543.85731909668 -0.000000000526 -1543.85731909673 -0.000000000053 -1543.85731909674 -0.000000000006 -1543.85731910 17 1.538495662657e+03 -5.956636315198e+03 1.715496933524e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168243289. IVT= 129864 IEndB= 129864 NGot= 4160749568 MDV= 3995990120 LenX= 3995990120 LenY= 3995953579 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= 18145 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= 4160749144 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168120577. 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= 18145 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= 1.13D-14 1.39D-09 XBig12= 4.04D+02 9.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.13D-14 1.39D-09 XBig12= 1.88D+02 3.42D+00. 69 vectors produced by pass 2 Test12= 1.13D-14 1.39D-09 XBig12= 1.12D+00 1.71D-01. 69 vectors produced by pass 3 Test12= 1.13D-14 1.39D-09 XBig12= 3.38D-03 7.10D-03. 60 vectors produced by pass 4 Test12= 1.13D-14 1.39D-09 XBig12= 1.09D-06 1.55D-04. 17 vectors produced by pass 5 Test12= 1.13D-14 1.39D-09 XBig12= 1.87D-10 2.20D-06. 2 vectors produced by pass 6 Test12= 1.13D-14 1.39D-09 XBig12= 5.85D-14 4.25D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 355 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.779 9.018 139.682 0.192 0.025 102.663 377.308 28.388 271.168 0.701 0.172 198.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT781.600S Fri May 5 12:36:16 2017 -100.73394 -100.73069 -18.84203 -14.05758 -14.05694 -14.05468 -10.07486 -10.06462 -10.06246 -9.98334 -9.93584 -9.92577 -9.92574 -9.92491 -9.92362 -9.92358 -9.21288 -9.20962 -7.03904 -7.03583 -7.02545 -7.02358 -7.02221 -7.02025 -1.04202 -0.98815 -0.89570 -0.87503 -0.79938 -0.79794 -0.79478 -0.73131 -0.69291 -0.66644 -0.63403 -0.61850 -0.56700 -0.56567 -0.54380 -0.51488 -0.47980 -0.47446 -0.45331 -0.44387 -0.43200 -0.41935 -0.40390 -0.39266 -0.39111 -0.37123 -0.36212 -0.35386 -0.34440 -0.33791 -0.32024 -0.31740 -0.29961 -0.29380 -0.29142 -0.28421 -0.27457 -0.26278 -0.25675 -0.24399 -0.24373 -0.11542 -0.10440 -0.06976 -0.05478 -0.05130 -0.01583 0.02234 0.03163 0.07205 0.08171 0.09362 0.11711 0.12430 0.12931 0.13499 0.14165 0.14495 0.16110 0.16699 0.18473 0.19402 0.19689 0.20827 0.21690 0.22983 0.24427 0.24675 0.25697 0.26940 0.27841 0.28036 0.30182 0.30636 0.31156 0.32096 0.32539 0.32793 0.34144 0.34830 0.35304 0.35696 0.36680 0.37478 0.37869 0.38670 0.39047 0.39076 0.41410 0.41935 0.44852 0.45572 0.45877 0.48990 0.49063 0.50270 0.52708 0.54347 0.55817 0.56606 0.57108 0.58982 0.59548 0.60797 0.60917 0.63445 0.64590 0.66095 0.67827 0.68818 0.69449 0.70651 0.71040 0.71732 0.72816 0.74326 0.77634 0.79343 0.80945 0.81225 0.86313 0.87964 0.90845 0.91110 0.94511 0.96053 0.99820 1.00394 1.01571 1.08711 1.09217 1.11919 1.14914 1.16409 1.23634 1.27662 1.28562 1.31978 1.36760 1.39922 1.48012 1.71191 5.84244 5.85532 5.86296 5.87227 5.87664 5.88341 8.73084 8.86116 22.30413 22.33616 22.37746 22.38157 22.49971 22.53488 22.57774 22.64063 22.65012 22.75964 31.42979 31.45672 31.47782 41.48937 217.62498 217.77519 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 O N N N C C C C C C C C C C H H H H H H H 0.044720 0.052571 -0.182633 0.079661 0.004611 0.119483 0.482197 -0.452326 -0.379026 -0.378859 -0.222946 -0.222928 -0.225773 0.131885 -0.240339 -0.271158 0.245133 0.245725 0.234850 0.234723 0.232809 0.232820 0.234802 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 Cl Cl O N N N C C C C C C C C C C 0.044720 0.052571 -0.182633 0.079661 0.004611 0.119483 0.482197 0.038532 -0.144176 -0.144136 0.009863 0.009891 0.009028 0.131885 -0.240339 -0.271158 0.00000 -1.74348051e+00 5.91072746e-01 -1.62028869e-03 2.23779029e+02 9.01807550e+00 1.39681633e+02 1.91904428e-01 2.46510529e-02 1.02663419e+02 -8.2005 0.0002 0.0013 0.0018 2.0730 4.0625 11.3743 12.5775 47.9669 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 10.4123 11.8948 47.9508 85.6351 120.5231 143.0878 165.3577 185.6060 213.0387 239.6860 306.3542 324.5567 383.8036 400.5862 428.7136 462.8128 536.0995 554.6395 616.8466 622.8942 639.2815 672.1715 701.2619 751.2198 785.4620 787.5775 819.4950 847.4721 852.3012 877.8375 932.0738 941.6136 954.1249 977.8205 991.4314 1001.3737 1026.4313 1090.0368 1161.7873 1175.3781 1188.2923 1192.7037 1194.0197 1232.2479 1251.3177 1316.9617 1326.3497 1388.4634 1398.6439 1406.2908 1442.4766 1457.9367 1471.3464 1488.3403 1597.5853 1618.4290 3030.9600 3102.1414 3126.7585 3127.8928 3140.4744 3154.1730 3169.6969 5.2422 4.1938 7.6428 5.7819 8.2128 15.2798 14.0290 11.2117 9.5469 8.4677 7.2470 2.1854 22.1100 2.7792 16.7646 4.8051 6.8975 5.6507 6.3321 12.3688 7.6378 12.2564 1.7653 2.4693 5.5385 12.6940 5.9678 4.2632 1.2492 13.5094 1.5238 1.6349 13.2714 1.3960 6.1490 1.3325 2.1758 1.5182 12.4327 1.0546 1.2066 1.0828 6.2145 2.4111 12.1606 1.7582 1.2742 8.7861 12.3603 4.4595 2.1960 1.3033 3.9722 2.5052 6.1318 6.2045 1.0578 1.1087 1.0861 1.0888 1.0917 1.0962 1.1017 0.0003 0.0003 0.0104 0.0250 0.0703 0.1843 0.2260 0.2276 0.2553 0.2866 0.4007 0.1356 1.9189 0.2628 1.8154 0.6064 1.1680 1.0242 1.4196 2.8275 1.8391 3.2627 0.5115 0.8210 2.0132 4.6391 2.3613 1.8040 0.5346 6.1336 0.7800 0.8541 7.1183 0.7864 3.5611 0.7872 1.3506 1.0628 9.8871 0.8584 1.0038 0.9075 5.2201 2.1570 11.2186 1.7967 1.3207 9.9796 14.2460 5.1962 2.6921 1.6322 5.0665 3.2696 9.2207 9.5751 5.7258 6.2862 6.2559 6.2762 6.3440 6.4258 6.5213 0.0572 0.0181 0.0839 1.3240 1.8041 0.2002 0.1383 0.7616 1.6224 4.8504 2.9942 0.9213 4.3951 0.0022 9.0281 1.3409 32.9754 18.4054 0.0898 0.0015 6.0994 1.5311 52.6250 34.4199 155.2642 8.9466 57.2123 31.8940 0.0055 7.5778 0.3892 2.5470 388.6387 0.0124 1.2323 0.0120 2.6768 7.3097 153.4043 0.0040 33.9938 2.4207 201.3880 14.8115 115.6222 422.8444 0.3067 1.1226 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