Gaussian 09 GINC-KIMIK2070 CBGUSER 000100061 EM64L-G09RevD.01 26-Jul-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 195.00169999999991 0 1 AuxInfo=1/0/N:12,10,11,7,9,8,5,6,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20ClClO1CC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s1;s4;s2s5;s5;s3s4;s6;s7;s9s10;s8;s4;s7;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1919.inp" -scrdir="/scratch/" chk=000100061.chk nprocshared=4 mem=3GB #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 000100061 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 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 (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 1 2 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 12 12 12 4 6 8 5 8 13 6 7 9 10 14 12 11 15 11 16 17 18 19 20 1.7886 1.726 1.2311 1.4946 1.5258 1.0913 1.3948 1.3949 1.3948 1.3949 1.087 1.5095 1.3949 1.0871 1.3948 1.086 1.086 1.0938 1.093 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 5 5 8 4 4 6 2 2 5 5 5 10 3 3 4 6 6 11 7 7 11 9 9 10 8 8 8 18 18 19 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 8 13 8 13 13 6 7 7 5 9 9 10 14 14 4 12 12 11 15 15 11 16 16 10 17 17 18 19 20 19 20 20 110.5692 109.1448 103.9065 113.3868 113.9522 105.3112 121.6539 118.3485 119.9975 121.3045 118.697 119.9984 120.0027 121.3188 118.678 123.3186 120.3958 116.2611 120.0072 120.9025 119.0904 119.999 120.0139 119.9871 119.9951 120.0131 119.9918 109.4979 109.7388 110.0651 108.2766 108.9842 110.246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 8 8 13 13 1 1 5 5 13 13 4 4 7 7 4 4 6 6 2 2 5 5 5 5 14 14 3 3 3 4 4 4 6 6 15 15 7 7 16 16 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 6 7 6 7 6 7 3 12 3 12 3 12 2 9 2 9 10 14 10 14 11 15 11 15 11 16 11 16 18 19 20 18 19 20 10 17 10 17 9 17 9 17 116.4854 -63.5073 -120.5631 59.4442 -0.1041 179.9032 8.8588 -172.9384 -114.8746 63.3282 119.8863 -61.911 0.0253 -179.9935 -179.9822 -0.001 179.9928 -0.252 0.0 179.7552 179.9883 -0.005 0.0066 -179.9867 -0.0046 179.9459 -179.7663 0.1843 -13.1463 -131.8644 106.6374 168.5949 49.8768 -71.6215 -0.0112 -179.987 179.9822 0.0064 0.0102 179.986 -179.9404 0.0354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 120 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 20 20 20 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= 4656 NPrTT= 22852 LenC2= 4313 LenP2D= 14484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.88D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00169 0.00571 0.01700 0.02125 0.02140 0.02157 0.02160 0.02163 0.02174 0.02282 0.02503 0.02864 0.04694 0.06609 0.06905 0.08944 0.09897 0.13471 0.14946 0.15578 0.15968 0.15997 0.16072 0.16247 0.16538 0.17829 0.19319 0.20473 0.22055 0.22684 0.23862 0.25256 0.26792 0.27383 0.29339 0.30669 0.32051 0.33984 0.34317 0.34655 0.35022 0.35180 0.35252 0.35301 0.35380 0.42336 0.43566 0.45901 0.46484 0.47373 0.48529 0.64280 0.99203 RFO step: Lambda=-2.73308598D-08. 1 2 3 0.00291586 0.00000529 0.00000000 0.00000343 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.58289 3.46549 2.36556 2.86201 2.93053 2.07774 2.67644 2.68786 2.66131 2.66091 2.06983 2.87434 2.66877 2.06653 2.67413 2.06855 2.06916 2.07977 2.09327 2.08912 1.92854 1.91604 1.82332 1.93287 1.93616 1.92412 2.14254 2.09162 2.04897 2.10014 2.04656 2.13647 2.11443 2.06168 2.10699 2.14332 2.15160 1.98795 2.07649 2.09572 2.11097 2.09477 2.09197 2.09644 2.09516 2.08444 2.10359 1.92257 1.90878 1.94278 1.90079 1.92151 1.86613 2.06605 -1.08654 -2.09016 1.04043 0.05233 -3.10027 0.61583 -2.55229 -1.51846 1.59661 2.61527 -0.55285 0.00775 -3.14014 -3.12309 0.01220 3.14036 0.01276 -0.01165 -3.13925 3.13092 -0.01200 -0.00455 3.13572 0.00365 -3.13484 3.13089 -0.00760 0.21444 -1.87405 2.35098 -2.90048 1.29422 -0.76394 -0.00399 3.13791 3.13894 -0.00234 0.00441 -3.13749 -3.14029 0.00099 0.00000 0.00005 0.00003 0.00002 0.00007 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00013 0.00002 -0.00009 0.00005 -0.00004 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00010 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00006 -0.00037 0.00000 0.00014 0.00006 0.00009 -0.00006 0.00007 -0.00001 -0.00004 -0.00001 0.00005 -0.00001 -0.00006 0.00008 -0.00024 0.00008 0.00017 -0.00004 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00007 0.00006 -0.00010 0.00114 0.00095 0.00081 0.00062 0.00106 0.00087 0.00359 0.00366 0.00366 0.00373 0.00343 0.00350 -0.00018 0.00002 0.00001 0.00021 0.00011 -0.00010 -0.00007 -0.00028 0.00004 0.00006 -0.00015 -0.00014 -0.00012 -0.00005 0.00009 0.00017 -0.00080 -0.00087 -0.00072 -0.00087 -0.00094 -0.00079 -0.00005 0.00007 -0.00007 0.00005 0.00018 0.00007 0.00011 -0.00001 -0.00004 0.00014 0.00002 0.00003 0.00010 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00003 -0.00001 -0.00005 0.00006 -0.00006 0.00006 -0.00003 -0.00002 -0.00005 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00006 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00004 0.00000 0.00002 -0.00001 0.00012 0.00022 0.00015 0.00025 0.00008 0.00018 0.00090 0.00082 0.00086 0.00078 0.00086 0.00078 0.00041 -0.00006 0.00031 -0.00016 -0.00024 -0.00005 -0.00015 0.00005 -0.00022 -0.00032 0.00024 0.00014 0.00036 0.00011 0.00016 -0.00009 -0.00029 -0.00025 -0.00025 -0.00021 -0.00017 -0.00017 -0.00002 -0.00020 0.00008 -0.00010 -0.00028 -0.00009 -0.00003 0.00016 -0.00005 0.00028 0.00004 -0.00006 0.00015 -0.00004 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00011 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00001 0.00011 -0.00034 -0.00001 0.00008 0.00012 0.00003 -0.00001 0.00004 -0.00003 -0.00009 0.00001 0.00008 0.00000 -0.00006 0.00007 -0.00030 0.00007 0.00022 -0.00006 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00006 0.00003 0.00007 0.00009 -0.00011 0.00126 0.00117 0.00097 0.00087 0.00114 0.00104 0.00449 0.00448 0.00452 0.00451 0.00430 0.00429 0.00023 -0.00004 0.00032 0.00005 -0.00013 -0.00014 -0.00022 -0.00023 -0.00018 -0.00026 0.00009 0.00000 0.00024 0.00007 0.00026 0.00008 -0.00109 -0.00112 -0.00097 -0.00107 -0.00111 -0.00095 -0.00006 -0.00013 0.00002 -0.00005 -0.00010 -0.00003 0.00008 0.00015 3.58285 3.46576 2.36560 2.86194 2.93068 2.07770 2.67642 2.68784 2.66128 2.66092 2.06981 2.87423 2.66877 2.06653 2.67414 2.06854 2.06916 2.07975 2.09330 2.08913 1.92865 1.91570 1.82331 1.93295 1.93627 1.92415 2.14253 2.09166 2.04894 2.10006 2.04656 2.13655 2.11443 2.06162 2.10705 2.14302 2.15167 1.98817 2.07643 2.09576 2.11099 2.09477 2.09199 2.09642 2.09517 2.08444 2.10357 1.92255 1.90872 1.94281 1.90086 1.92159 1.86602 2.06732 -1.08537 -2.08919 1.04130 0.05347 -3.09922 0.62032 -2.54782 -1.51394 1.60112 2.61957 -0.54856 0.00799 -3.14018 -3.12276 0.01226 3.14023 0.01262 -0.01187 -3.13949 3.13075 -0.01225 -0.00446 3.13572 0.00390 -3.13477 3.13115 -0.00752 0.21336 -1.87517 2.35001 -2.90155 1.29311 -0.76489 -0.00405 3.13778 3.13896 -0.00240 0.00431 -3.13752 -3.14021 0.00114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.009950 0.002915 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.947178e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 12 12 12 4 6 8 5 8 13 6 7 9 10 14 12 11 15 11 16 17 18 19 20 1.896 1.8339 1.2518 1.5145 1.5508 1.0995 1.4163 1.4224 1.4083 1.4081 1.0953 1.521 1.4123 1.0936 1.4151 1.0946 1.095 1.1006 1.1077 1.1055 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 1 5 5 8 4 4 6 2 2 5 5 5 10 3 3 4 6 6 11 7 7 11 9 9 10 8 8 8 18 18 19 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 8 13 8 13 13 6 7 7 5 9 9 10 14 14 4 12 12 11 15 15 11 16 16 10 17 17 18 19 20 19 20 20 110.497 109.7811 104.4686 110.7453 110.9336 110.2441 122.7584 119.8412 117.3975 120.3293 117.259 122.4107 121.1482 118.1255 120.7214 122.8029 123.2773 113.9012 118.9743 120.0762 120.9494 120.0216 119.8612 120.1169 120.0436 119.4293 120.5271 110.1553 109.3652 111.313 108.9072 110.0942 106.9216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 1 1 8 8 13 13 1 1 5 5 13 13 4 4 7 7 4 4 6 6 2 2 5 5 5 5 14 14 3 3 3 4 4 4 6 6 15 15 7 7 16 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 6 7 6 7 6 7 3 12 3 12 3 12 2 9 2 9 10 14 10 14 11 15 11 15 11 16 11 16 18 19 20 18 19 20 10 17 10 17 9 17 9 118.3762 -62.2544 -119.7571 59.6123 2.9982 -177.6323 35.2845 -146.2356 -87.0011 91.4788 149.8441 -31.6761 0.4442 -179.9169 -178.9397 0.6992 179.9295 0.7312 -0.6677 -179.866 179.3888 -0.6873 -0.2606 179.6633 0.2092 -179.613 179.3868 -0.4355 12.2866 -107.3752 134.7013 -166.185 74.1531 -43.7703 -0.2285 179.7889 179.8482 -0.1343 0.2525 -179.7651 -179.9256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 195.00169999999991 AuxInfo=1/0/N:12,10,11,7,9,8,5,6,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20ClClO1CC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s1;s4;s2s5;s5;s3s4;s6;s7;s9s10;s8;s4;s7;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.311109 0.000000 2.873116 5.345877 0.000000 1.788633 3.082638 2.430509 0.000000 2.703983 2.725133 3.455618 1.494608 0.000000 3.760134 1.725983 4.698677 2.523390 1.394835 0.000000 3.199289 4.016382 3.642693 2.481813 1.394877 2.415932 0.000000 2.705042 4.178046 1.231143 1.525783 2.524332 3.617118 3.058121 0.000000 4.887631 2.690077 5.791442 3.798172 2.415889 1.394815 2.789596 4.772201 0.000000 4.470666 4.515460 4.973310 3.770808 2.416058 2.789755 1.394908 4.363903 2.415900 0.000000 5.178186 3.992756 5.905102 4.283997 2.789795 2.416041 2.415966 5.074952 1.394888 1.394823 0.000000 4.117920 4.197399 2.382172 2.577707 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-0.58253 -1.17053 0.26096 0.12383 0.11423 0.12760 0.29405 -0.65950 -0.12884 2.41386 0.32534 -0.44238 -0.09366 0.92387 -0.06607 0.06029 0.07950 -0.03677 -0.00398 -0.01062 0.00353 0.01791 0.01204 -0.02488 0.00789 -0.07384 -0.03731 -0.08019 -0.04064 -0.03881 -0.02224 -0.12924 0.00405 0.02375 0.00230 -0.01004 0.00223 -0.01546 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22404 0.97412 1.01138 1.08572 0.92304 1.80172 1.80089 1.78573 0.22731 0.22745 0.22878 0.91149 0.90021 0.70677 0.91986 0.89988 0.58486 0.74381 1.22404 0.97459 1.00927 1.08911 0.92554 1.80303 1.78365 1.80223 0.22687 0.22824 0.22737 0.93159 0.68741 0.91670 0.93389 0.53981 0.95025 1.13253 0.85912 0.98156 0.84462 1.05385 0.99487 1.32736 0.26724 0.27990 0.41082 1.17429 0.81386 0.71323 0.88158 0.90574 0.96072 0.77786 0.12340 0.32288 0.07403 1.17430 0.81393 0.75385 0.29666 0.88195 0.92722 0.81604 -0.23581 -0.33844 0.20032 1.17433 0.81383 0.74295 0.72034 0.96219 0.79703 0.85037 0.15852 -0.02961 0.24974 1.17434 0.81399 0.75440 0.53670 0.94310 0.92900 0.76366 0.12886 0.09190 0.20935 1.17464 0.81386 0.79782 0.29952 0.79780 0.74810 0.91067 0.08526 0.08970 0.02355 1.17435 0.81404 0.75430 0.49991 0.91538 0.94005 0.77902 0.06084 0.05731 0.21709 1.17437 0.81411 0.75622 0.51474 0.91463 0.95036 0.76372 -0.03183 0.14717 0.22796 1.17439 0.81412 0.75755 0.52239 0.94317 0.91814 0.76122 0.12878 -0.01885 0.22965 1.17415 0.81427 0.72884 0.70136 0.95351 0.92948 0.87803 0.23119 0.19674 0.15097 0.50890 0.16951 0.51561 0.20313 0.51533 0.22558 0.51888 0.23896 0.51860 0.23757 0.50743 0.23044 0.50964 0.25526 0.50689 0.23552 -3.3761 -0.5780 2.6470 4.3289 -86.0734 -80.3627 -86.2986 -8.4215 2.4701 -0.1638 -1.8285 3.8822 -2.0537 -8.4215 2.4701 -0.1638 -83.6019 63.1410 46.1748 -11.1489 0.6359 27.2838 1.6166 15.9804 13.3725 -2.9917 -1788.5555 -886.5148 -639.5415 -110.0580 46.0769 -72.3099 3.5324 73.9310 -3.2346 -441.8765 -405.7976 -270.6689 -2.0506 12.1639 -10.8400 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:12,10,11,7,9,8,5,6,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20ClClO1CC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s1;s4;s2s5;s5;s3s4;s6;s7;s9s10;s8;s4;s7;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.519245 0.000000 3.076634 5.416328 0.000000 1.895986 3.176955 2.464798 0.000000 2.810595 2.827030 3.256456 1.514508 0.000000 3.905750 1.833857 4.552297 2.573131 1.416312 0.000000 3.311493 4.132606 3.309605 2.541778 1.422352 2.425492 0.000000 2.826615 4.257882 1.251800 1.550767 2.522393 3.639543 3.081683 0.000000 5.048973 2.777070 5.582148 3.874038 2.475361 1.408305 2.826658 4.813796 0.000000 4.593044 4.636154 4.607309 3.844387 2.465305 2.802951 1.408094 4.395289 2.449087 0.000000 5.325874 4.100082 5.599444 4.366141 2.851831 2.429956 2.445215 5.116333 1.412254 1.415087 0.000000 4.138907 4.220878 2.443359 2.574838 3.369011 4.051122 4.134793 1.521035 5.202615 5.262093 5.718542 0.000000 2.417712 2.578049 3.295013 1.099492 2.166221 2.679363 3.456480 2.189459 4.085331 4.630087 4.880515 2.654420 0.000000 3.086998 4.992182 2.716092 2.714701 2.166007 3.413772 1.095304 2.904502 3.921871 2.181335 3.442980 4.179716 3.782082 0.000000 5.942554 2.878727 6.572193 4.745533 3.458606 2.173205 3.920137 5.715261 1.093563 3.446300 2.186057 5.924713 4.764689 5.015289 0.000000 5.254697 5.730743 5.065326 4.712780 3.453098 3.897576 2.171594 5.092120 3.441294 1.094631 2.180632 6.028031 5.590371 2.512685 4.353771 0.000000 6.366935 4.947818 6.609277 5.461080 3.946757 3.421569 3.440278 6.174941 2.170939 2.185283 1.094951 6.726521 5.955735 4.353616 2.512708 2.520513 0.000000 4.950050 5.217768 2.596696 3.509426 4.181211 4.916093 4.686557 2.162964 5.935609 5.738976 6.293076 1.100569 3.730861 4.591286 6.674338 6.371882 7.242956 0.000000 4.281226 4.366844 3.077688 2.937102 4.013293 4.597278 4.962662 2.158226 5.862263 6.150138 6.536243 1.107711 2.660013 5.005655 6.502034 6.969968 7.568238 1.796761 0.000000 4.550159 3.492716 3.237717 2.733199 3.109242 3.427932 3.999096 2.181298 4.480242 4.928139 5.133145 1.105517 2.662864 4.319832 5.083267 5.782250 6.090368 1.808161 1.778218 0.000000 0.8463614 0.5410769 0.4628118 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 22852 LenC2= 4289 LenP2D= 14316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.52D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1342.09954372085 -1342.07805381196 0.021489908882 -1342.27160336498 -0.193549553012 -1342.25839472942 0.013208635557 -1342.35013255772 -0.091737828298 -1342.35301961532 -0.002887057606 -1342.35338399209 -0.000364376768 -1342.35342822808 -0.000044235994 -1342.35342984619 -0.000001618109 -1342.35356557887 -0.000135732676 -1342.35356565876 -0.000000079891 -1342.35356558644 0.000000072325 -1342.35356582842 -0.000000241986 -1342.35356583562 -0.000000007195 -1342.35356583627 -0.000000000653 -1342.35356583632 -0.000000000056 -1342.35356583634 -0.000000000017 -1342.35356584 17 1.338506971809e+03 -4.903238739712e+03 1.355790454025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32826676e+00 -2.27417445e-01 1.04142582e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.009326306 0.013058538 -0.038853536 0.006855295 -0.044551462 -0.003186519 0.024233667 0.020952935 -0.010780725 0.006452738 -0.011451367 0.013280214 0.017303136 -0.007923646 -0.000070487 -0.012114655 0.027856511 0.003650340 -0.004330242 0.013321204 0.003422278 -0.010867545 -0.002383976 0.018304165 -0.012677527 -0.005795819 0.002275515 0.000574772 0.012170054 0.000535326 -0.008797526 0.002451032 0.001796981 0.003898912 -0.005435858 -0.001389888 -0.007098341 -0.008994649 0.002332520 0.006645556 0.000443395 -0.002365686 -0.002301709 -0.005266079 0.000100534 -0.001043941 0.006063930 0.000416795 -0.005998117 0.000780116 0.001219429 0.003518726 0.002826989 0.002029328 -0.005756697 -0.008057270 0.003168498 -0.007822811 -0.000064578 0.004114919 0.044551462 0.011728767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1342.36817889795 -1342.36834371937 -0.000164821421 -1342.36834476088 -0.000001041514 -1342.36834482590 -0.000000065013 -1342.36837631007 -0.000031484176 -1342.36837636937 -0.000000059294 -1342.36837614045 0.000000228921 -1342.36837650834 -0.000000367892 -1342.36837651480 -0.000000006459 -1342.36837651490 -0.000000000104 -1342.36837651495 -0.000000000046 -1342.36837651499 -0.000000000043 -1342.36837651 12 1.337652040694e+03 -4.862026496794e+03 1.335769409337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.722927 -100.692592 -18.777779 -10.015284 -9.988823 -9.982729 -9.955291 -9.937537 -9.935696 -9.931750 -9.929926 -9.916521 -9.201903 -9.171128 -7.027484 -7.013978 -7.013747 -6.997366 -6.983119 -6.982849 -0.976045 -0.834109 -0.785910 -0.774482 -0.716461 -0.699854 -0.686841 -0.635028 -0.574984 -0.557546 -0.502935 -0.477972 -0.454786 -0.436486 -0.426185 -0.416474 -0.407005 -0.400804 -0.390279 -0.371513 -0.362421 -0.351901 -0.344133 -0.332904 -0.327602 -0.307273 -0.289561 -0.268015 -0.256456 -0.246352 -0.240841 -0.219889 -0.100847 -0.069199 -0.059107 -0.035426 -0.018360 0.072276 0.078895 0.102865 0.105041 0.117633 0.123705 0.127447 0.134964 0.142328 0.148971 0.172151 0.188954 0.198363 0.212082 0.221883 0.237454 0.239905 0.262577 0.268554 0.272591 0.308103 0.321856 0.324994 0.332385 0.341344 0.346758 0.354580 0.366819 0.369576 0.383848 0.387463 0.399545 0.411568 0.423711 0.430019 0.451245 0.473378 0.478956 0.507062 0.516632 0.527320 0.536624 0.588336 0.594372 0.602380 0.640742 0.656221 0.669013 0.688506 0.712773 0.722136 0.731314 0.757640 0.781642 0.796420 0.841229 0.863048 0.897245 0.907293 0.916240 0.928753 0.986447 1.003692 1.019235 1.035886 1.077112 1.091593 1.102027 1.144784 1.166287 1.227246 1.278638 1.312041 1.453715 1.636809 5.864674 5.891908 5.902502 5.913571 5.920355 5.929182 8.685060 8.842289 22.251545 22.432697 22.507344 22.547990 22.584149 22.601847 22.637263 22.663415 22.753460 41.511386 217.561164 217.751575 137.016848 137.017074 29.116797 15.957020 15.955709 15.956640 15.954916 15.954691 15.956053 15.954376 15.955657 15.954663 21.398214 21.398537 20.479475 20.497553 20.497303 20.479321 20.497718 20.498213 2.647438 1.851054 2.423598 2.062024 2.222240 1.561678 1.979547 1.851966 1.512122 1.636611 1.513404 1.356915 1.365845 1.491528 1.383323 1.348688 1.634351 1.551615 1.306578 1.167360 1.881857 1.556414 1.491777 1.574550 1.834291 1.753538 2.357129 1.918697 2.386317 1.768916 1.673500 2.264371 1.998389 1.693688 1.698782 2.661523 2.280712 1.742919 1.256190 1.360304 1.281681 1.127447 1.276236 1.295079 1.326074 1.148982 1.168347 1.367525 1.653238 1.198801 1.176264 1.194417 1.413442 1.351896 1.387835 1.314811 1.334948 1.531725 1.643449 1.855767 1.941344 1.856825 1.897049 1.554931 2.179255 1.959197 1.773981 1.837868 1.975459 2.468183 1.890049 1.701470 1.929178 1.807136 2.807879 2.040111 2.880748 2.523660 2.153056 2.646185 2.683743 2.518421 2.429810 2.675632 2.901189 3.066138 2.900117 2.768510 2.914980 2.841194 2.671238 2.863971 2.760485 2.880537 2.967279 2.989123 3.110044 2.920631 3.133109 2.959353 3.126665 3.036704 2.846465 2.774138 2.776553 2.684365 2.830787 3.227115 2.761078 3.014061 2.955135 5.130612 16.517148 16.574017 16.526914 16.520462 16.518467 16.563296 34.770822 34.889510 57.410261 57.412236 57.408249 57.403675 57.380831 57.398910 57.393525 57.396765 57.382821 105.845105 561.747870 561.986433 1.337652040694D+03 PT2676.400S 2017-07-26T09:40:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O C C C C C C C C C H H H H H H H H 0.042912 0.002582 -0.151886 -0.747593 0.709978 -0.439691 -0.345297 0.259079 -0.212275 -0.231455 -0.230553 -0.758537 0.321584 0.281261 0.259088 0.242161 0.243825 0.262130 0.235099 0.257588 0.00000 -9.98273 -9.95529 -9.93754 -9.93570 -9.93175 -9.92993 -9.91652 -9.20190 -9.17113 -7.02748 -7.01398 -7.01375 -6.99737 -6.98312 -6.98285 -0.97605 -0.83411 -0.78591 -0.77448 -0.71646 -0.69985 -0.68684 -0.63503 -0.57498 -0.55755 -0.50294 -0.47797 -0.45479 -0.43649 -0.42618 -0.41647 -0.40701 -0.40080 -0.39028 -0.37151 -0.36242 -0.35190 -0.34413 -0.33290 -0.32760 -0.30727 -0.28956 -0.26802 -0.25646 -0.24635 -0.24084 -0.21989 -0.10085 -0.06920 -0.05911 -0.03543 -0.01836 0.07228 0.07890 0.10286 0.10504 0.11763 0.12370 0.12745 0.13496 0.14233 0.14897 0.17215 0.18895 0.19836 0.21208 0.22188 0.23745 0.23991 0.26258 0.26855 0.27259 0.30810 0.32186 0.32499 0.33239 0.34134 0.34676 0.35458 0.36682 0.36958 0.38385 0.38746 0.39955 0.41157 0.42371 0.43002 0.45124 0.47338 0.47896 0.50706 0.51663 0.52732 0.53662 0.58834 0.59437 0.60238 0.64074 0.65622 0.66901 0.68851 0.71277 0.72214 0.73131 0.75764 0.78164 0.79642 0.84123 0.86305 0.89725 0.90729 0.91624 0.92875 0.98645 1.00369 1.01923 1.03589 1.07711 1.09159 1.10203 1.14478 1.16629 1.22725 1.27864 1.31204 1.45371 1.63681 5.86467 5.89191 5.90250 5.91357 5.92035 5.92918 8.68506 8.84229 22.25155 22.43270 22.50734 22.54799 22.58415 22.60185 22.63726 22.66341 22.75346 41.51139 217.56116 217.75157 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 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0.00070 0.00045 0.00071 0.00048 0.00351 -0.00025 0.00061 -0.00010 0.00030 0.00012 0.00040 0.00023 -0.00046 -0.00903 -0.00447 0.00967 0.00234 -0.00695 0.00539 0.00359 0.01274 0.00923 -0.01502 -0.02724 0.00102 -0.02645 -0.01304 -0.09210 0.02713 0.02918 -0.00427 0.06774 -0.05248 -0.07522 -0.06974 -0.01988 0.01366 0.08647 -0.00467 -0.00854 0.03286 -0.01756 -0.00954 -0.00124 0.04864 0.08217 -0.09424 -0.08533 -0.03615 -0.02493 -0.19184 -0.63177 -0.60515 0.29843 0.26107 0.74603 -0.76168 0.81187 -0.17763 0.77367 0.18562 -0.04755 1.10012 0.07121 1.17537 -0.12200 0.03832 -0.40973 0.14931 -0.18209 -0.37907 0.04979 -0.14196 -0.04657 0.42077 0.19002 0.21030 -0.03147 -0.17550 0.03347 0.01937 -0.04452 -0.38369 -0.13229 -0.30084 0.04662 -0.71581 -0.00510 0.08666 -0.07955 -0.43060 -0.50129 -0.11307 0.03741 0.02633 0.15769 0.12099 0.05151 -0.27273 0.08403 -0.06603 0.12731 -0.15159 0.36549 -0.36604 -0.02966 -0.73321 0.90216 -0.17872 0.42748 0.15155 -0.17389 -0.43145 1.58967 -0.23994 0.02924 -1.35966 -0.27650 -1.32712 0.08952 0.00564 0.22680 0.72338 0.10349 -0.05116 -0.04792 0.01848 0.00561 0.03890 -0.02173 -0.05921 -0.03975 0.03968 -0.05533 -0.06092 -0.04447 -0.00086 -0.08210 -0.09761 -0.00808 -0.03954 -0.01644 -0.00450 -0.00714 0.00729 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74385 1.22401 0.97439 1.01170 1.08589 0.92882 1.80090 1.80168 1.78442 0.22773 0.22770 0.22933 0.89682 0.90646 0.68405 0.93123 0.94315 0.61240 0.74384 1.22401 0.97482 1.00987 1.08843 0.93355 1.80276 1.78228 1.80238 0.22728 0.22895 0.22775 0.92341 0.66214 0.91399 0.95732 0.58308 0.97424 1.13257 0.85910 0.98200 0.85997 1.03519 1.04509 1.27938 0.33141 0.23362 0.41343 1.17445 0.81388 0.71606 0.89403 0.88249 0.95571 0.72950 0.11402 0.30050 0.09722 1.17437 0.81397 0.75379 0.33975 0.87328 0.91315 0.80783 -0.23554 -0.31003 0.20064 1.17451 0.81382 0.74318 0.75418 0.94751 0.74137 0.83717 0.11788 -0.02323 0.25520 1.17440 0.81400 0.75650 0.55725 0.94213 0.91511 0.74976 0.12026 0.08493 0.21186 1.17471 0.81389 0.79787 0.32769 0.73364 0.82585 0.86726 0.11097 0.03313 0.02302 1.17438 0.81408 0.75521 0.51584 0.90904 0.93143 0.77640 0.06314 0.05097 0.22570 1.17440 0.81415 0.75619 0.52486 0.90543 0.94486 0.75871 -0.02529 0.14229 0.23199 1.17443 0.81415 0.75826 0.53639 0.93911 0.90733 0.75171 0.12496 -0.01445 0.23165 1.17420 0.81429 0.72767 0.71546 0.93215 0.91806 0.88918 0.21242 0.21493 0.16888 0.50669 0.19551 0.50951 0.20449 0.51087 0.22812 0.51407 0.24674 0.51415 0.24525 0.50454 0.23555 0.50093 0.24711 0.50345 0.24716 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O C C C C C C C C C H H H H H H H H -0.014513 -0.060114 -0.171758 -0.677859 0.668782 -0.361585 -0.326199 0.291965 -0.216191 -0.227598 -0.223559 -0.767237 0.297801 0.285997 0.261011 0.239191 0.240602 0.259911 0.251958 0.249393 0.00000 -1.08423315e+00 -3.13571654e-01 9.43860884e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7558 -0.7970 2.3991 3.7397 -80.5212 -82.5558 -86.9985 -10.6465 2.6464 -2.1504 2.8373 0.8027 -3.6400 -10.6465 2.6464 -2.1504 -56.0742 58.8138 32.9870 -11.4543 -0.9312 22.1414 5.8674 12.8758 6.3165 -5.1918 -1741.1239 -970.6144 -634.2700 -101.2685 32.0252 -71.4268 31.4698 61.4317 31.9508 -467.1746 -419.1506 -287.0015 -1.2402 9.1137 -3.5105 0 -1342.3683765 5.344E-9 2.286E-5 2.1094682,0.5967852,-2.7062534,-7.9153958,1.9674977,-1.5987355 C01 [X(C9H8Cl2O1)] -1.0842332 -0.3135717 0.9438609 @ -0.000006062 -0.000016060 -0.000011093 0.000028432 -0.000050483 0.000007642 0.000009302 0.000032072 -0.000003775 -0.000036450 0.000039886 -0.000083186 0.000002901 0.000000631 0.000036323 -0.000058349 0.000048334 -0.000030736 0.000003594 -0.000028379 -0.000003137 0.000024877 -0.000022820 0.000057547 0.000010989 0.000005764 0.000003011 -0.000007202 0.000027688 -0.000002817 0.000008028 -0.000017475 0.000021882 -0.000004775 -0.000006619 -0.000005430 0.000018433 -0.000016001 0.000007708 0.000000277 0.000005888 0.000003069 -0.000005749 -0.000002281 0.000005116 -0.000004792 -0.000001272 0.000006898 -0.000004546 0.000003365 -0.000000214 0.000011486 0.000009617 -0.000003493 -0.000000617 -0.000003177 -0.000004383 0.000010223 -0.000008675 -0.000000930 195.00169999999991 AuxInfo=1/0/N:12,10,11,7,9,8,5,6,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20ClClO1CC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s1;s4;s2s5;s5;s3s4;s6;s7;s9s10;s8;s4;s7;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000100061 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H8Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.00169999999991 0 1 AuxInfo=1/0/N:12,10,11,7,9,8,5,6,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20ClClO1CC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s1;s4;s2s5;s5;s3s4;s6;s7;s9s10;s8;s4;s7;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8168.inp" -scrdir="/scratch/" chk=000100061-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 000100061 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000132 0.000041 0.103372 0.037592 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.168375e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 846.2367178244 152 344 152 52 52 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:12,10,11,7,9,8,5,6,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20ClClO1CC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s1;s4;s2s5;s5;s3s4;s6;s7;s9s10;s8;s4;s7;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.519245 0.000000 3.076634 5.416328 0.000000 1.895985 3.176955 2.464797 0.000000 2.810595 2.827029 3.256455 1.514508 0.000000 3.905749 1.833856 4.552297 2.573131 1.416312 0.000000 3.311493 4.132606 3.309606 2.541779 1.422353 2.425492 0.000000 2.826614 4.257882 1.251799 1.550767 2.522392 3.639543 3.081683 0.000000 5.048973 2.777070 5.582148 3.874039 2.475362 1.408306 2.826658 4.813796 0.000000 4.593043 4.636153 4.607309 3.844386 2.465305 2.802950 1.408093 4.395289 2.449086 0.000000 5.325873 4.100082 5.599443 4.366140 2.851831 2.429957 2.445215 5.116332 1.412254 1.415086 0.000000 4.138907 4.220878 2.443359 2.574839 3.369011 4.051122 4.134794 1.521035 5.202616 5.262093 5.718542 0.000000 2.417711 2.578049 3.295012 1.099492 2.166220 2.679362 3.456481 2.189459 4.085331 4.630087 4.880514 2.654420 0.000000 3.086998 4.992181 2.716092 2.714701 2.166007 3.413772 1.095304 2.904502 3.921871 2.181334 3.442979 4.179716 3.782081 0.000000 5.942554 2.878728 6.572193 4.745533 3.458606 2.173206 3.920138 5.715262 1.093564 3.446300 2.186057 5.924713 4.764689 5.015289 0.000000 5.254697 5.730742 5.065326 4.712779 3.453098 3.897576 2.171593 5.092119 3.441294 1.094632 2.180632 6.028031 5.590370 2.512684 4.353771 0.000000 6.366935 4.947818 6.609277 5.461080 3.946757 3.421569 3.440278 6.174941 2.170938 2.185283 1.094950 6.726520 5.955735 4.353615 2.512708 2.520513 0.000000 4.950051 5.217767 2.596696 3.509426 4.181211 4.916093 4.686559 2.162964 5.935610 5.738976 6.293076 1.100569 3.730861 4.591287 6.674338 6.371882 7.242956 0.000000 4.281226 4.366844 3.077688 2.937103 4.013293 4.597277 4.962663 2.158226 5.862263 6.150138 6.536243 1.107711 2.660013 5.005655 6.502035 6.969967 7.568238 1.796761 0.000000 4.550159 3.492716 3.237717 2.733200 3.109242 3.427932 3.999097 2.181298 4.480243 4.928139 5.133145 1.105517 2.662864 4.319832 5.083268 5.782251 6.090368 1.808161 1.778217 0.000000 C9H8Cl2O 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 0 195.00169999999991 AuxInfo=1/0/N:12,10,11,7,9,8,5,6,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:20ClClO1CC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s1;s4;s2s5;s5;s3s4;s6;s7;s9s10;s8;s4;s7;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.8463614 0.5410770 0.4628118 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= 4656 NPrTT= 22852 LenC2= 4289 LenP2D= 14316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.52D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1342.13171520160 -1342.05152584347 0.080189358126 -1342.27783146864 -0.226305625162 -1342.29927621318 -0.021444744546 -1342.36696385967 -0.067687646487 -1342.36812388420 -0.001160024527 -1342.36836891120 -0.000245027003 -1342.36843339240 -0.000064481203 -1342.36843582041 -0.000002428011 -1342.36842183438 0.000013986029 -1342.36842160572 0.000000228666 -1342.36842196736 -0.000000361640 -1342.36842214283 -0.000000175470 -1342.36842218701 -0.000000044181 -1342.36842218917 -0.000000002162 -1342.36842218926 -0.000000000095 -1342.36842218929 -0.000000000024 -1342.36842218925 0.000000000036 -1342.36842219 18 1.337652031258e+03 -4.862026807558e+03 1.335769636286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 402653184 MDV= 334952205 LenX= 334952205 LenY= 334928660 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407858. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.25D-15 1.59D-09 XBig12= 2.68D+02 7.40D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.25D-15 1.59D-09 XBig12= 5.41D+01 1.14D+00. 60 vectors produced by pass 2 Test12= 8.25D-15 1.59D-09 XBig12= 3.77D-01 7.47D-02. 60 vectors produced by pass 3 Test12= 8.25D-15 1.59D-09 XBig12= 3.66D-04 1.51D-03. 49 vectors produced by pass 4 Test12= 8.25D-15 1.59D-09 XBig12= 6.22D-08 2.17D-05. 6 vectors produced by pass 5 Test12= 8.25D-15 1.59D-09 XBig12= 6.39D-12 2.16D-07. 2 vectors produced by pass 6 Test12= 8.25D-15 1.59D-09 XBig12= 1.61D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 297 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.333 1.689 128.680 7.695 3.004 79.025 251.516 -16.726 264.816 24.478 14.133 125.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT673.700S 2017-07-26T09:43:41.000+02:00 -100.72291 -100.69259 -18.77778 -10.01528 -9.98881 -9.98273 -9.95529 -9.93754 -9.93570 -9.93176 -9.92993 -9.91652 -9.20189 -9.17113 -7.02747 -7.01397 -7.01373 -6.99737 -6.98312 -6.98285 -0.97604 -0.83411 -0.78591 -0.77448 -0.71646 -0.69985 -0.68684 -0.63503 -0.57498 -0.55755 -0.50294 -0.47797 -0.45479 -0.43649 -0.42619 -0.41647 -0.40700 -0.40080 -0.39028 -0.37151 -0.36242 -0.35190 -0.34413 -0.33290 -0.32760 -0.30727 -0.28956 -0.26802 -0.25645 -0.24635 -0.24084 -0.21989 -0.10085 -0.06919 -0.05910 -0.03542 -0.01836 0.07228 0.07889 0.10286 0.10504 0.11763 0.12371 0.12744 0.13496 0.14233 0.14897 0.17216 0.18896 0.19837 0.21207 0.22189 0.23745 0.23992 0.26259 0.26852 0.27259 0.30815 0.32184 0.32501 0.33239 0.34135 0.34676 0.35460 0.36682 0.36957 0.38380 0.38747 0.39957 0.41158 0.42373 0.43002 0.45123 0.47339 0.47895 0.50705 0.51666 0.52731 0.53664 0.58832 0.59438 0.60234 0.64073 0.65624 0.66901 0.68850 0.71277 0.72217 0.73133 0.75768 0.78169 0.79643 0.84122 0.86305 0.89724 0.90731 0.91626 0.92875 0.98646 1.00371 1.01922 1.03587 1.07711 1.09160 1.10201 1.14480 1.16629 1.22724 1.27864 1.31202 1.45371 1.63683 5.86469 5.89192 5.90253 5.91358 5.92036 5.92918 8.68507 8.84232 22.25154 22.43270 22.50734 22.54798 22.58415 22.60185 22.63726 22.66341 22.75346 41.51139 217.56117 217.75159 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 Cl Cl O C C C C C C C C C H H H H H H H H -0.014476 -0.060114 -0.171770 -0.677800 0.668626 -0.361635 -0.326024 0.291956 -0.216198 -0.227545 -0.223608 -0.767288 0.297815 0.285961 0.261005 0.239170 0.240627 0.259921 0.251971 0.249404 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O C C C C C C C C C -0.014476 -0.060114 -0.171770 -0.379985 0.668626 -0.361635 -0.040063 0.291956 0.044807 0.011625 0.017019 -0.005991 0.00000 -1.19387215e+00 3.28388946e-01 -7.94764975e-01 1.36332925e+02 1.68897226e+00 1.28680436e+02 7.69534399e+00 3.00422015e+00 7.90254982e+01 -2.2786 -0.0019 -0.0015 0.0009 4.9896 8.4456 23.7769 24.6180 80.8188 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 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