Gaussian 09 GINC-KIMIK2131 CBGUSER 000077625 EM64L-G09RevD.01 17-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 250.44279999999992 0 1 AuxInfo=1/0/N:12,11,13,10,9,14,8,7,3,2,1,5,6,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClOOO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;;s4;s1s7;s2s7;s3s8;s9;s10s11;s4;s5s6s13;s11;s13;s13;s12;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27129.inp" -scrdir="/scratch/" chk=000077625.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 000077625 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 4 5 5 6 7 7 8 9 10 11 11 12 13 13 13 8 9 10 7 13 14 19 14 8 9 10 11 12 12 15 18 14 16 17 1.7348 1.7259 1.7294 1.3658 1.4247 1.3568 0.981 1.2218 1.395 1.3949 1.395 1.3949 1.3948 1.3948 1.0871 1.0871 1.5036 1.0952 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 4 4 8 1 1 7 2 2 7 3 3 8 9 9 12 10 10 11 4 4 4 14 14 16 5 5 6 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 13 19 8 9 9 7 10 10 7 11 11 8 12 12 12 15 15 11 18 18 14 16 17 16 17 17 6 13 13 116.9012 111.911 120.2894 119.7188 119.9918 118.97 121.035 119.995 121.1835 118.8114 120.0051 122.4099 117.5806 120.0094 120.0051 120.8809 119.114 119.9936 121.0022 119.0043 109.7861 110.0805 110.0354 108.4167 108.3511 110.133 123.9891 110.191 125.8198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 19 19 4 4 9 9 4 4 8 8 1 1 7 7 2 2 7 7 3 3 8 8 9 9 15 15 4 4 16 16 17 17 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 7 7 13 13 13 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 8 9 14 16 17 6 13 1 10 1 10 2 11 2 11 3 12 3 12 12 15 12 15 11 18 11 18 10 18 10 18 5 6 5 6 5 6 90.0745 -89.9956 -179.3233 -60.0493 61.5111 -0.0119 -179.9707 -0.0426 179.9306 -179.9724 0.0008 0.0056 -179.9317 179.9358 -0.0015 -0.0285 179.9727 179.9988 0.0001 -179.9375 0.0522 0.0012 179.991 -179.9991 0.0042 -0.0003 -179.997 -0.0003 179.9964 -179.9903 0.0064 178.6053 -1.3525 58.316 -121.6418 -61.2002 118.8419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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= 5671 NPrTT= 27801 LenC2= 4888 LenP2D= 15710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.15D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00699 0.01363 0.02089 0.02144 0.02154 0.02156 0.02156 0.02157 0.02157 0.02158 0.02167 0.02251 0.02363 0.04235 0.06720 0.06964 0.10886 0.14141 0.14887 0.15959 0.16010 0.17879 0.21528 0.22498 0.23481 0.24739 0.24951 0.24999 0.25000 0.25026 0.25047 0.25971 0.27221 0.30739 0.32250 0.32622 0.34070 0.34262 0.35153 0.35158 0.38347 0.42598 0.42639 0.46420 0.46485 0.46496 0.50204 0.50523 0.51386 0.51908 0.91005 RFO step: Lambda=-7.75655354D-07. 1 2 3 0.00141402 0.00000143 0.00000000 0.00000185 0.00000133 0.00000133 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 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 3.40739 3.42405 3.41888 2.64596 2.77584 2.65494 1.88046 2.34408 2.68656 2.67714 2.66663 2.65852 2.66423 2.66561 2.06527 2.06548 2.87344 2.09252 2.09273 2.00283 1.91135 2.10409 2.11222 2.06445 2.06542 2.11901 2.09872 2.07444 2.08596 2.12276 2.10987 2.06958 2.10373 2.08503 2.09719 2.10097 2.09156 2.08951 2.10211 1.88196 1.93785 1.93525 1.90346 1.90433 1.90048 2.15829 1.88381 2.24108 1.59467 -1.62312 -3.12833 -1.04409 1.07110 -0.00130 3.13927 -0.08113 3.05163 3.13462 -0.01581 0.08513 -3.04912 -3.13098 0.01796 -0.00228 3.13828 -3.13476 0.00580 3.13921 -0.00316 -0.00977 3.13105 -3.13990 0.00369 0.00270 -3.13689 -0.00080 3.13877 3.14157 -0.00204 3.13075 -0.01193 1.02482 -2.11786 -1.04915 2.09136 -0.00028 -0.00018 -0.00022 -0.00012 0.00030 0.00009 0.00001 -0.00004 0.00017 0.00006 0.00014 0.00013 0.00009 0.00002 0.00003 0.00003 0.00013 0.00002 0.00000 0.00000 0.00009 -0.00004 -0.00002 0.00006 0.00004 -0.00002 -0.00003 0.00007 0.00001 -0.00008 0.00003 0.00002 -0.00005 0.00004 0.00000 -0.00004 0.00006 0.00000 -0.00005 0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00043 -0.00035 -0.00041 -0.00025 -0.00010 -0.00017 -0.00011 -0.00006 -0.00002 0.00002 0.00005 0.00005 0.00004 0.00000 0.00000 0.00000 -0.00011 -0.00003 -0.00003 -0.00004 -0.00001 -0.00013 -0.00004 0.00014 0.00003 0.00000 -0.00003 0.00022 -0.00009 -0.00013 0.00012 -0.00006 -0.00006 0.00004 0.00006 -0.00010 0.00005 0.00009 -0.00013 -0.00010 -0.00008 -0.00008 0.00005 0.00006 0.00015 0.00017 -0.00010 -0.00005 0.00022 -0.00022 0.00006 0.00001 0.00010 0.00006 0.00008 0.00018 -0.00002 0.00062 0.00042 -0.00033 0.00001 -0.00078 -0.00043 -0.00023 -0.00025 -0.00003 -0.00004 0.00041 0.00030 0.00007 -0.00005 -0.00035 0.00004 -0.00034 0.00006 0.00032 -0.00007 0.00044 0.00004 0.00018 0.00020 0.00030 0.00032 0.00006 0.00008 -0.00077 -0.00041 -0.00056 -0.00013 0.00088 0.00031 0.00009 -0.00008 0.00035 0.00005 0.00022 0.00020 0.00012 0.00000 0.00006 0.00007 0.00043 0.00003 -0.00002 -0.00006 0.00065 -0.00004 -0.00006 0.00016 0.00015 -0.00008 -0.00006 0.00015 0.00005 -0.00019 0.00007 0.00008 -0.00015 0.00008 0.00008 -0.00016 0.00016 0.00003 -0.00019 0.00020 -0.00034 -0.00024 0.00009 0.00026 0.00005 -0.00018 -0.00001 0.00019 -0.00018 0.00084 0.00078 0.00081 0.00047 0.00026 0.00059 0.00065 0.00105 -0.00034 0.00006 -0.00037 -0.00121 0.00063 -0.00021 -0.00005 0.00022 -0.00046 -0.00020 -0.00035 -0.00013 0.00050 0.00072 0.00074 -0.00049 0.00048 -0.00075 -0.00062 0.00061 -0.00085 0.00039 0.00178 0.00213 0.00202 0.00237 0.00176 0.00211 -0.00120 -0.00076 -0.00097 -0.00038 0.00079 0.00015 -0.00002 -0.00014 0.00033 0.00007 0.00027 0.00025 0.00017 0.00000 0.00006 0.00006 0.00033 0.00000 -0.00005 -0.00010 0.00064 -0.00017 -0.00010 0.00030 0.00018 -0.00009 -0.00009 0.00037 -0.00004 -0.00033 0.00019 0.00002 -0.00021 0.00013 0.00013 -0.00026 0.00021 0.00011 -0.00032 0.00010 -0.00042 -0.00032 0.00013 0.00032 0.00020 -0.00001 -0.00012 0.00013 0.00004 0.00062 0.00084 0.00082 0.00057 0.00033 0.00067 0.00082 0.00103 0.00027 0.00047 -0.00070 -0.00120 -0.00015 -0.00064 -0.00028 -0.00003 -0.00049 -0.00024 0.00006 0.00017 0.00056 0.00067 0.00038 -0.00044 0.00014 -0.00069 -0.00030 0.00054 -0.00041 0.00043 0.00196 0.00233 0.00233 0.00270 0.00182 0.00219 3.40619 3.42329 3.41791 2.64558 2.77663 2.65509 1.88045 2.34394 2.68689 2.67721 2.66690 2.65877 2.66439 2.66561 2.06533 2.06554 2.87377 2.09253 2.09268 2.00273 1.91198 2.10392 2.11212 2.06475 2.06560 2.11892 2.09863 2.07481 2.08592 2.12243 2.11006 2.06960 2.10352 2.08515 2.09732 2.10071 2.09177 2.08962 2.10179 1.88206 1.93743 1.93493 1.90360 1.90464 1.90068 2.15828 1.88369 2.24121 1.59471 -1.62250 -3.12749 -1.04328 1.07167 -0.00097 3.13995 -0.08030 3.05266 3.13489 -0.01534 0.08443 -3.05032 -3.13112 0.01731 -0.00255 3.13825 -3.13524 0.00556 3.13927 -0.00299 -0.00921 3.13172 -3.13952 0.00325 0.00284 -3.13757 -0.00110 3.13931 3.14116 -0.00161 3.13271 -0.00960 1.02715 -2.11516 -1.04733 2.09355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000299 0.000071 0.007591 0.001414 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.512129e-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 4 5 5 6 7 7 8 9 10 11 11 12 13 13 13 8 9 10 7 13 14 19 14 8 9 10 11 12 12 15 18 14 16 17 1.8031 1.8119 1.8092 1.4002 1.4689 1.4049 0.9951 1.2404 1.4217 1.4167 1.4111 1.4068 1.4098 1.4106 1.0929 1.093 1.5206 1.1073 1.1074 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 14 4 4 8 1 1 7 2 2 7 3 3 8 9 9 12 10 10 11 4 4 4 14 14 16 5 5 6 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 13 19 8 9 9 7 10 10 7 11 11 8 12 12 12 15 15 11 18 18 14 16 17 16 17 17 6 13 13 114.754 109.512 120.5553 121.0211 118.2842 118.3398 121.4103 120.2479 118.8569 119.5166 121.6251 120.8869 118.5784 120.5346 119.4632 120.16 120.3767 119.8375 119.7201 120.4423 107.8283 111.0308 110.8814 109.0605 109.1099 108.8892 123.661 107.9344 128.4045 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 7 7 7 19 19 4 4 9 9 4 4 8 8 1 1 7 7 2 2 7 7 3 3 8 8 9 9 15 15 4 4 16 16 17 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 7 7 13 13 13 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 8 9 14 16 17 6 13 1 10 1 10 2 11 2 11 3 12 3 12 12 15 12 15 11 18 11 18 10 18 10 18 5 6 5 6 5 91.3679 -92.9982 -179.2399 -59.8221 61.3695 -0.0743 179.8671 -4.6483 174.8456 179.6003 -0.9058 4.8776 -174.7018 -179.3917 1.0289 -0.1304 179.8102 -179.6084 0.3321 179.8635 -0.1808 -0.5598 179.3959 -179.9032 0.2116 0.1549 -179.7303 -0.0459 179.8385 179.9985 -0.1171 179.3788 -0.6834 58.7178 -121.3444 -60.1116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.44279999999992 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-0.00064 -0.00015 0.00013 0.00020 0.00179 0.00014 0.00020 0.00009 0.00012 0.00011 0.00019 0.00002 -0.00002 -0.00003 0.00014 0.00015 0.00015 0.00013 0.00004 0.00000 0.00551 -0.00149 0.00891 0.00104 0.00177 0.00291 -0.00345 -0.02648 0.02610 0.01593 0.06879 -0.02961 0.05354 0.02011 -0.00110 -0.04964 0.03252 0.00060 0.00515 0.02567 0.03532 -0.00490 -0.00178 -0.01244 0.00119 -0.04830 0.05449 0.04687 -0.00436 0.00785 -0.00011 0.00527 0.00256 -0.00125 -0.00086 0.02224 0.02238 -0.00971 -0.06074 -0.05390 -0.00008 -0.05672 -0.10796 1.21548 -0.04212 -0.68551 -0.05412 0.39545 0.03693 -0.03572 0.24823 -0.20729 -0.60372 -0.62289 0.04420 -0.08795 -0.02945 -0.03061 0.15995 0.06056 0.00034 -0.03718 -0.46238 -0.22204 0.06621 -0.11563 -0.13970 -0.20915 0.43138 -0.52463 0.20852 0.24068 0.21484 0.01410 0.06870 0.15656 -0.05476 0.01966 0.08355 0.11039 -0.01140 -0.04050 0.05649 -0.20260 0.16689 0.01822 -0.19385 -0.02441 -0.00678 -0.16431 -0.03144 -0.08637 0.14898 -0.03443 -0.06463 0.73844 -0.36597 -0.23668 0.01315 0.38713 0.23230 -1.46318 0.12215 -1.16682 -0.65884 -0.14648 -0.17048 -0.28701 -0.07370 -0.21563 0.14240 -0.55628 0.10285 -0.01538 0.02057 -0.11312 0.07233 -0.74698 0.02623 0.20940 0.29444 0.22091 -0.00306 -0.01342 -0.00633 0.00475 -0.00635 -0.00069 0.00762 -0.02305 -0.01512 -0.01522 0.00200 0.00458 -0.01156 0.00190 -0.00611 0.02048 -0.08774 -0.01043 -0.00706 0.00299 -0.00825 0.00803 0.00873 -0.00311 0.00040 0.00088 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74383 1.22402 0.97475 1.00943 1.09465 0.91689 1.80118 1.78502 1.80197 0.22683 0.22825 0.22736 0.91062 0.70378 0.91379 0.86943 0.56498 0.93627 0.74382 1.22403 0.97456 1.00966 1.09166 0.92101 1.79656 1.78961 1.80237 0.22719 0.22786 0.22737 0.85165 0.76250 0.91836 0.78995 0.65198 0.94811 0.74382 1.22403 0.97458 1.00968 1.09194 0.91945 1.79402 1.79224 1.80226 0.22757 0.22756 0.22746 0.81796 0.79661 0.91619 0.74205 0.70229 0.95124 1.13218 0.85954 0.93337 0.89600 0.98463 1.37902 1.12029 0.15522 0.45313 0.33106 1.13227 0.85947 0.95025 0.86569 1.02943 1.26259 1.19020 0.21770 0.49796 0.39397 1.13252 0.85916 0.98077 0.83712 1.28187 1.01473 1.09037 0.40694 0.36152 0.22173 1.17428 0.81390 0.76811 0.18065 0.79964 0.93647 0.85328 -0.01992 -0.32376 0.15884 1.17430 0.81388 0.73927 0.67589 0.92676 0.82108 0.87165 0.00571 0.01068 0.24632 1.17432 0.81391 0.74579 0.66309 0.90598 0.85161 0.85998 0.10622 -0.00584 0.26373 1.17432 0.81391 0.74503 0.62913 0.87829 0.87365 0.85832 -0.07168 0.01133 0.23381 1.17434 0.81406 0.75452 0.49929 0.89930 0.95370 0.78148 -0.03652 0.14550 0.21490 1.17434 0.81407 0.75327 0.51573 0.95059 0.89822 0.78727 0.16742 -0.05836 0.21765 1.17427 0.81414 0.74890 0.61590 0.83421 0.99494 0.81859 0.06632 0.18410 0.09308 1.17456 0.81404 0.81170 0.17777 0.89630 0.73819 0.84012 0.12903 0.16973 0.07993 0.51343 0.22167 0.51178 0.23518 0.51204 0.23497 0.51307 0.21985 0.47483 0.13167 -0.4473 -1.0707 3.2605 3.4608 -85.7325 -99.0245 -106.1496 7.7849 7.4791 -0.3150 11.2364 -2.0556 -9.1808 7.7849 7.4791 -0.3150 141.4082 -30.0998 -0.9669 27.3537 -16.1896 36.9530 13.0774 -9.5226 2.2272 4.8903 -2846.2183 -1687.2003 -257.5580 309.0078 135.0658 193.7877 -5.8287 4.2464 0.4320 -823.7573 -695.7658 -334.4514 6.4245 -2.9750 48.2714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.44279999999992 AuxInfo=1/0/N:12,11,13,10,9,14,8,7,3,2,1,5,6,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClOOO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;;s4;s1s7;s2s7;s3s8;s9;s10s11;s4;s5s6s13;s11;s13;s13;s12;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.549911 0.000000 3.279610 6.424837 0.000000 3.015714 3.039774 5.255221 0.000000 5.324666 5.421220 8.114532 3.640634 0.000000 4.825967 4.883827 7.745315 2.773853 2.333329 0.000000 2.775979 2.787077 4.131783 1.400179 4.776750 4.173484 0.000000 1.803111 4.104762 2.808130 2.450622 5.553903 5.042169 1.421667 0.000000 4.090296 1.811930 4.612956 2.451940 5.587743 5.057750 1.416682 2.436559 0.000000 2.809730 4.615936 1.809196 3.735998 6.853311 6.418446 2.456331 1.411122 2.804010 0.000000 4.631546 2.788189 4.095439 3.742784 6.882938 6.432243 2.465013 2.828618 1.406830 2.440560 0.000000 4.121577 4.102149 2.775096 4.241145 7.434680 7.014717 2.843604 2.449586 2.433324 1.409848 1.410580 0.000000 3.543511 3.596407 5.980813 1.468913 2.366769 2.488810 2.416737 3.294342 3.310536 4.563685 4.580209 5.091567 0.000000 4.445558 4.518572 7.263347 2.416092 1.404934 1.240433 3.707713 4.569814 4.592753 5.921555 5.941800 6.504797 1.520561 0.000000 5.724358 2.917844 4.952974 4.620712 7.614573 7.193921 3.451244 3.921496 2.172220 3.433859 1.092895 2.177911 5.397726 6.715873 0.000000 3.033371 4.422863 5.542085 2.133376 2.605282 3.183669 2.716416 3.129898 3.780468 4.364820 4.858359 5.097057 1.107316 2.153593 5.761457 0.000000 4.383757 3.095342 6.390887 2.131602 2.617302 3.177053 2.725562 3.779551 3.162497 4.854652 4.396108 5.112145 1.107424 2.154310 5.051368 1.801810 0.000000 4.980010 4.966847 2.888851 5.333689 8.490045 8.106975 3.936556 3.436193 3.428257 2.170308 2.178700 1.093003 6.161349 7.589860 2.517033 6.118687 6.137555 0.000000 6.049408 6.147852 8.973398 4.378904 0.995098 2.426688 5.613580 6.398557 6.432596 7.735052 7.764570 8.339574 3.248197 1.974328 8.483616 3.525650 3.533866 9.407266 0.000000 0.6377378 0.3103037 0.2200939 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= 166 166 166 166 166 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 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= 5671 NPrTT= 27801 LenC2= 4863 LenP2D= 15537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.72D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 166 166 166 166 166 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1912.48827829300 -1912.41816112091 0.070117172085 -1912.66441878531 -0.246257664397 -1912.44095414495 0.223464640360 -1912.72219930369 -0.281245158740 -1912.74976240409 -0.027563100399 -1912.75185518079 -0.002092776698 -1912.75199637701 -0.000141196227 -1912.75200540156 -0.000009024542 -1912.75200809717 -0.000002695612 -1912.75209782196 -0.000089724794 -1912.75209790215 -0.000000080192 -1912.75209779947 0.000000102683 -1912.75209806515 -0.000000265683 -1912.75209807372 -0.000000008570 -1912.75209807406 -0.000000000338 -1912.75209807415 -0.000000000094 -1912.75209807415 0.000000000005 -1912.75209807 18 1.907571492465e+03 -6.915252332765e+03 1.900393203056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699377. IVT= 111852 IEndB= 111852 NGot= 4160749568 MDV= 4044729792 LenX= 4044729792 LenY= 4044699075 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.75994510e-01 -4.21230350e-01 1.28276762e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 0.012497019 0.029928387 -0.004191354 0.026230290 -0.029207965 -0.002759788 -0.022430369 0.030632401 0.002111878 0.014895836 0.002244572 -0.029923988 0.005961750 0.002680611 0.031583540 0.012749755 0.000247388 -0.034205822 0.004065790 -0.005131022 0.005499869 -0.011370036 -0.006361341 0.002420149 -0.023696520 0.009436380 0.003584052 0.004870374 -0.017007487 -0.000885493 -0.006811155 -0.006547891 0.000698828 -0.005355621 -0.007905290 0.001825211 0.002448756 0.001246381 0.014051625 -0.018533603 -0.002949960 -0.003417998 0.000178564 -0.004794596 0.000130365 -0.001287662 0.005100858 0.008354512 0.000139322 -0.004960400 0.008796436 -0.004433694 0.001986624 0.000687017 0.009881203 0.001362351 -0.004359041 0.034205822 0.013181266 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1912.76715857557 -1912.76736288720 -0.000204311631 -1912.76736260865 0.000000278545 -1912.76736357330 -0.000000964644 -1912.76741663305 -0.000053059751 -1912.76741599333 0.000000639718 -1912.76741686472 -0.000000871389 -1912.76741688126 -0.000000016547 -1912.76741694252 -0.000000061250 -1912.76741694310 -0.000000000586 -1912.76741694320 -0.000000000096 -1912.76741694322 -0.000000000022 -1912.76741694319 0.000000000030 -1912.76741694 13 1.906524516613e+03 -6.862766324011e+03 1.874831137887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699377. IVT= 111852 IEndB= 111852 NGot= 4160749568 MDV= 4044729792 LenX= 4044729792 LenY= 4044699075 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74385 1.22399 0.97502 1.00961 1.09672 0.91913 1.80079 1.78404 1.80221 0.22708 0.22867 0.22754 0.90293 0.68664 0.91436 0.88034 0.58943 0.95075 0.74384 1.22400 0.97483 1.00998 1.09290 0.92479 1.79531 1.78937 1.80252 0.22764 0.22827 0.22763 0.83124 0.75429 0.91716 0.80227 0.68919 0.96472 0.74385 1.22400 0.97487 1.00993 1.09381 0.92262 1.79402 1.79071 1.80249 0.22787 0.22804 0.22767 0.81409 0.77236 0.91637 0.77253 0.71479 0.96594 1.13233 0.85937 0.94404 0.91681 0.96302 1.37482 1.09286 0.17420 0.45195 0.33857 1.13237 0.85939 0.95390 0.88895 1.01728 1.26122 1.16594 0.23239 0.50848 0.40040 1.13258 0.85910 0.98418 0.84696 1.27339 1.01378 1.07879 0.40711 0.36477 0.22732 1.17436 0.81395 0.76548 0.25159 0.79249 0.91864 0.83984 -0.01615 -0.30435 0.17162 1.17442 0.81390 0.73775 0.70935 0.90920 0.79176 0.85624 -0.02994 0.01749 0.24862 1.17446 0.81393 0.74338 0.70043 0.88401 0.81839 0.84636 0.07656 -0.01299 0.25995 1.17444 0.81395 0.74286 0.66075 0.85675 0.84743 0.84564 -0.08177 0.00108 0.23762 1.17437 0.81410 0.75526 0.51327 0.89131 0.95026 0.77706 -0.02320 0.13992 0.22132 1.17437 0.81411 0.75429 0.52949 0.94999 0.88687 0.78050 0.16554 -0.05172 0.22218 1.17436 0.81412 0.74698 0.64398 0.81087 0.98717 0.81138 0.06320 0.18574 0.09595 1.17467 0.81403 0.81251 0.21708 0.87959 0.72103 0.82719 0.12271 0.17531 0.06983 0.50912 0.22437 0.50527 0.23572 0.50544 0.23538 0.50910 0.22344 0.47093 0.13948 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 O O C C C C C C C C H H H H H 0.036916 0.000052 0.004039 -0.247972 -0.420317 -0.187980 0.592529 -0.228810 -0.304468 -0.098757 -0.213681 -0.225612 -0.333759 0.186064 0.266511 0.259016 0.259184 0.267460 0.389586 0.00000 -2.66314676e-01 -4.78168146e-01 1.25030374e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6769 -1.2154 3.1780 3.4691 -85.9255 -99.9321 -106.8372 8.6408 7.0033 -0.3425 11.6394 -2.3672 -9.2722 8.6408 7.0033 -0.3425 137.7122 -31.0686 -3.6652 26.9876 -20.2359 32.2720 13.3687 -10.0957 0.9985 4.2929 -2980.8604 -1775.1818 -255.0944 330.0560 122.3136 208.2776 -3.8211 5.3454 2.3929 -860.2774 -729.4574 -350.8641 5.7669 -2.5361 51.1893 0 -1912.7674169 4.393E-9 1.345E-4 8.6536124,-1.7599486,-6.8936639,6.424217,5.2067839,-0.2546106 C01 [X(C8H5Cl3O3)] -0.2663147 -0.4781681 1.2503037 @ -0.000115403 -0.000253993 0.000018822 -0.000129858 0.000126532 0.000014280 0.000145613 -0.000166596 -0.000021694 -0.000306031 -0.000066931 -0.000167454 0.000047441 -0.000018242 0.000018739 0.000000059 0.000022558 0.000046649 0.000122936 -0.000063493 -0.000026420 0.000203904 0.000419370 -0.000070873 0.000305173 -0.000242873 -0.000054068 -0.000289942 0.000294084 0.000035975 -0.000097967 0.000027925 0.000034779 0.000021661 -0.000054429 -0.000060554 0.000144116 0.000021430 0.000304742 0.000042883 -0.000043084 -0.000154984 -0.000036209 -0.000011289 0.000015630 -0.000038827 0.000020553 -0.000013028 -0.000024665 -0.000004237 0.000007316 -0.000021781 -0.000017005 0.000020702 0.000026897 0.000009719 0.000051440 250.44279999999992 AuxInfo=1/0/N:12,11,13,10,9,14,8,7,3,2,1,5,6,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClOOO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;;s4;s1s7;s2s7;s3s8;s9;s10s11;s4;s5s6s13;s11;s13;s13;s12;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000077625 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H5Cl3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.44279999999992 0 1 AuxInfo=1/0/N:12,11,13,10,9,14,8,7,3,2,1,5,6,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClOOO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;;s4;s1s7;s2s7;s3s8;s9;s10s11;s4;s5s6s13;s11;s13;s13;s12;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21548.inp" -scrdir="/scratch/" chk=000077625-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000077625 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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| 0.000543 0.000156 0.091622 0.033834 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.019881e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1168.6433323901 174 392 174 64 64 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 0 250.44279999999992 AuxInfo=1/0/N:12,11,13,10,9,14,8,7,3,2,1,5,6,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClOOO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;;s4;s1s7;s2s7;s3s8;s9;s10s11;s4;s5s6s13;s11;s13;s13;s12;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.549911 0.000000 3.279610 6.424837 0.000000 3.015714 3.039774 5.255221 0.000000 5.324666 5.421220 8.114532 3.640634 0.000000 4.825967 4.883827 7.745315 2.773853 2.333329 0.000000 2.775979 2.787076 4.131783 1.400179 4.776750 4.173483 0.000000 1.803111 4.104761 2.808130 2.450621 5.553903 5.042168 1.421667 0.000000 4.090295 1.811930 4.612955 2.451939 5.587743 5.057750 1.416682 2.436559 0.000000 2.809730 4.615936 1.809196 3.735997 6.853311 6.418446 2.456331 1.411123 2.804009 0.000000 4.631546 2.788189 4.095439 3.742784 6.882938 6.432243 2.465012 2.828618 1.406829 2.440560 0.000000 4.121577 4.102148 2.775097 4.241144 7.434680 7.014717 2.843604 2.449586 2.433323 1.409847 1.410580 0.000000 3.543510 3.596407 5.980812 1.468913 2.366769 2.488810 2.416737 3.294342 3.310536 4.563684 4.580208 5.091566 0.000000 4.445557 4.518572 7.263346 2.416092 1.404934 1.240434 3.707712 4.569813 4.592753 5.921554 5.941799 6.504797 1.520561 0.000000 5.724357 2.917843 4.952974 4.620711 7.614573 7.193920 3.451244 3.921496 2.172220 3.433858 1.092895 2.177910 5.397726 6.715873 0.000000 3.033371 4.422863 5.542085 2.133376 2.605283 3.183669 2.716416 3.129897 3.780468 4.364820 4.858359 5.097057 1.107316 2.153592 5.761457 0.000000 4.383756 3.095343 6.390887 2.131602 2.617302 3.177052 2.725562 3.779550 3.162498 4.854652 4.396108 5.112145 1.107423 2.154309 5.051368 1.801810 0.000000 4.980009 4.966847 2.888851 5.333688 8.490045 8.106974 3.936556 3.436193 3.428256 2.170307 2.178700 1.093003 6.161348 7.589859 2.517033 6.118687 6.137555 0.000000 6.049408 6.147852 8.973398 4.378904 0.995098 2.426687 5.613580 6.398556 6.432596 7.735052 7.764570 8.339574 3.248197 1.974327 8.483616 3.525650 3.533866 9.407266 0.000000 C8H5Cl3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.44279999999992 AuxInfo=1/0/N:12,11,13,10,9,14,8,7,3,2,1,5,6,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClOOO1C3C3C3C3C3C3CC3HHHHH/rB:;;;;;s4;s1s7;s2s7;s3s8;s9;s10s11;s4;s5s6s13;s11;s13;s13;s12;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.6377379 0.3103038 0.2200939 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= 5671 NPrTT= 27801 LenC2= 4863 LenP2D= 15537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.72D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 166 166 166 166 166 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1912.52095261325 -1912.42211842726 0.098834185991 -1912.67387872938 -0.251760302123 -1912.40329791021 0.270580819168 -1912.73949973358 -0.336201823363 -1912.76457483734 -0.025075103763 -1912.76703334529 -0.002458507946 -1912.76718037161 -0.000147026321 -1912.76719110160 -0.000010729988 -1912.76719452984 -0.000003428246 -1912.76744095466 -0.000246424817 -1912.76744090559 0.000000049068 -1912.76744087889 0.000000026705 -1912.76744119930 -0.000000320410 -1912.76744122326 -0.000000023962 -1912.76744122441 -0.000000001152 -1912.76744122453 -0.000000000124 -1912.76744122454 -0.000000000008 -1912.76744122451 0.000000000037 -1912.76744122 19 1.906524517572e+03 -6.862766280992e+03 1.874830989805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699309. IVT= 111784 IEndB= 111784 NGot= 402653184 MDV= 286633476 LenX= 286633476 LenY= 286602759 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= 15225 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118593537. 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= 15225 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= 1.17D-14 1.67D-09 XBig12= 2.77D+02 8.29D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.17D-14 1.67D-09 XBig12= 7.48D+01 3.31D+00. 57 vectors produced by pass 2 Test12= 1.17D-14 1.67D-09 XBig12= 5.10D-01 9.37D-02. 57 vectors produced by pass 3 Test12= 1.17D-14 1.67D-09 XBig12= 8.79D-04 3.18D-03. 55 vectors produced by pass 4 Test12= 1.17D-14 1.67D-09 XBig12= 4.09D-07 6.20D-05. 16 vectors produced by pass 5 Test12= 1.17D-14 1.67D-09 XBig12= 8.76D-11 1.17D-06. 3 vectors produced by pass 6 Test12= 1.17D-14 1.67D-09 XBig12= 1.75D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 302 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.468 -7.804 141.209 5.984 2.914 66.283 279.952 -23.870 271.437 21.376 9.036 126.950 (Enter /mnt/data/applications/G09/g09/l716.exe) PT732.400S 2017-06-17T23:41:35.000+02:00 -100.73090 -100.72741 -100.72694 -18.82648 -18.81361 -18.78548 -10.05674 -10.00990 -10.00223 -10.00025 -9.99615 -9.99091 -9.95202 -9.95149 -9.20961 -9.20619 -9.20582 -7.03600 -7.03231 -7.03205 -7.02163 -7.02065 -7.01822 -7.01773 -7.01751 -7.01710 -1.03456 -0.99813 -0.95580 -0.85618 -0.82140 -0.79900 -0.77002 -0.72920 -0.69134 -0.67846 -0.59714 -0.57609 -0.56111 -0.50259 -0.48540 -0.47531 -0.46178 -0.45267 -0.43085 -0.42453 -0.41753 -0.40276 -0.38292 -0.38036 -0.36814 -0.36147 -0.34587 -0.33549 -0.31499 -0.30030 -0.29289 -0.28998 -0.28905 -0.28153 -0.25681 -0.25111 -0.24667 -0.23667 -0.07919 -0.07576 -0.07207 -0.06535 -0.03343 0.00423 0.01299 0.04655 0.05837 0.09532 0.10569 0.12398 0.12992 0.14392 0.15217 0.15998 0.18215 0.20294 0.22156 0.22648 0.24432 0.25043 0.26354 0.29621 0.30333 0.30764 0.31704 0.32519 0.33327 0.34368 0.35406 0.36077 0.36126 0.36757 0.37624 0.39083 0.40376 0.41065 0.42790 0.46032 0.47778 0.49017 0.49787 0.51210 0.51340 0.57097 0.57710 0.58679 0.61195 0.61885 0.62410 0.63519 0.64791 0.67225 0.68933 0.70105 0.70272 0.72765 0.73615 0.74879 0.77537 0.79659 0.82421 0.83279 0.85325 0.88126 0.89819 0.91871 0.92837 0.94422 0.98943 1.00473 1.01651 1.05016 1.08480 1.09208 1.13866 1.15353 1.20646 1.28948 1.36602 1.55638 1.64253 1.73414 5.83987 5.84416 5.86123 5.87263 5.87609 5.88967 5.89761 5.90198 5.94734 8.69280 8.82905 8.89581 22.20842 22.35450 22.50306 22.52245 22.55169 22.60403 22.62573 22.73877 41.43026 41.49620 41.53379 217.58362 217.73603 217.81094 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 O O C C C C C C C C H H H H H 0.036942 0.000025 0.004003 -0.248003 -0.420321 -0.187994 0.592609 -0.228885 -0.304376 -0.098683 -0.213701 -0.225651 -0.333833 0.186106 0.266502 0.259028 0.259194 0.267456 0.389584 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 Cl Cl Cl O O O C C C C C C C C 0.036942 0.000025 0.004003 -0.248003 -0.030738 -0.187994 0.592609 -0.228885 -0.304376 -0.098683 0.052801 0.041805 0.184389 0.186106 0.00000 1.70153831e-01 5.24553013e-01 1.24836184e+00 1.64468298e+02 -7.80441103e+00 1.41209489e+02 5.98406684e+00 2.91391366e+00 6.62831343e+01 -4.2672 -0.0012 0.0014 0.0026 4.6836 5.4435 20.8015 25.3463 48.3878 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 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 20.6521 25.3043 48.3870 63.5083 93.6338 122.4491 158.0717 189.7623 215.8938 256.0274 270.9152 296.9029 314.9861 383.9044 417.4804 463.3659 495.0646 522.4531 544.7053 575.5823 586.7293 619.9274 633.4748 735.7911 760.0998 799.5006 852.2686 872.1568 935.4112 985.1351 992.5435 1045.8001 1062.9026 1125.5367 1166.5716 1200.5659 1220.9041 1257.8150 1342.0435 1358.1902 1390.4796 1421.4821 1445.2206 1553.0662 1569.3814 1705.7759 2985.4747 3045.6558 3169.5691 3187.6627 3527.8549 11.6631 9.4587 12.3580 2.5743 10.6345 8.4395 14.5308 30.7847 11.6038 12.6323 8.0474 7.5512 26.5246 8.3939 8.3629 5.8173 1.8312 4.6470 5.5710 5.6548 9.7820 1.4846 7.5637 8.7301 9.4232 1.3358 8.5787 4.2908 1.3337 6.6780 1.9922 3.3412 5.1339 1.7732 1.8052 1.0786 2.7729 1.6797 7.9405 3.0384 2.3505 2.5253 1.1036 7.6780 8.7073 9.4296 1.0557 1.1050 1.0888 1.0978 1.0643 0.0029 0.0036 0.0170 0.0061 0.0549 0.0746 0.2139 0.6531 0.3187 0.4879 0.3480 0.3922 1.5505 0.7289 0.8588 0.7359 0.2644 0.7473 0.9739 1.1038 1.9840 0.3362 1.7883 2.7847 3.2077 0.5031 3.6713 1.9230 0.6875 3.8184 1.1563 2.1530 3.4173 1.3235 1.4474 0.9160 2.4353 1.5658 8.4262 3.3023 2.6776 3.0064 1.3581 10.9114 12.6354 16.1654 5.5439 6.0391 6.4445 6.5722 7.8044 0.2591 2.4999 0.8161 4.9051 0.7168 2.0778 0.0219 0.0144 0.9292 3.1823 1.4401 0.2207 0.1067 3.3454 20.1862 3.5917 39.5900 3.6121 27.5037 2.3877 20.0538 136.0767 15.0194 4.1325 45.0300 45.3413 31.8640 3.7352 0.0138 331.3890 15.1901 130.0237 27.3632 5.4174 31.4887 1.2060 63.7302 21.9180 16.4448 20.6553 64.8924 159.1502 15.0479 3.3147 6.8634 225.2693 30.9784 5.8799 0.0786 0.2069 36.2958 17 17 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.18 0.08 0.01 0.13 0.20 -0.01 -0.12 -0.10 0.01 -0.06 0.22 0.02 0.14 -0.29 0.00 0.17 -0.40 -0.01 -0.03 0.13 0.01 -0.08 0.06 0.01 0.06 0.12 -0.01 -0.05 -0.01 0.00 0.09 0.04 -0.03 0.04 -0.03 -0.02 0.00 0.06 0.01 0.11 -0.23 0.00 0.16 0.03 -0.05 0.15 0.16 0.03 -0.18 0.04 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