Gaussian 09 GINC-KIMIK2024 CBGUSER 000042889 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 183.57009999999997 0 1 AuxInfo=1/0/N:10,9,8,7,12,13,6,5,3,4,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24ClO1C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;s3;;s4s5;s3;s5s7;s3;s5;s2s4;s11;s1s12;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31137.inp" -scrdir="/scratch/" chk=000042889.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000042889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 4 5 5 5 6 7 7 8 9 9 9 10 10 10 11 12 12 13 13 11 4 7 9 6 11 6 8 10 14 8 15 16 17 18 19 20 21 22 12 13 23 24 1.7147 1.2394 1.3948 1.3949 1.4941 1.3948 1.4569 1.3949 1.3948 1.4917 1.0878 1.3949 1.0867 1.0868 1.0948 1.0956 1.095 1.0953 1.0953 1.0944 1.4997 1.3348 1.0849 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 4 7 3 3 6 6 6 8 4 4 5 3 3 8 5 5 7 3 3 3 17 17 18 5 5 5 20 20 21 2 2 4 11 11 13 1 1 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 7 9 9 6 11 11 8 10 10 5 14 14 8 15 15 7 16 16 17 18 19 18 19 19 20 21 22 21 22 22 4 12 12 13 23 23 12 24 24 119.998 121.1166 118.8854 120.0052 121.1253 118.8694 120.001 120.0131 119.986 119.9968 120.0398 119.9633 119.9987 120.9635 119.0378 120.0004 120.6977 119.3019 110.4836 111.7706 110.6832 107.3843 109.3746 107.0164 111.0645 111.2241 110.0658 106.988 108.7528 108.6449 120.8117 120.5329 118.6411 120.2367 117.7533 122.0098 122.5822 112.0996 125.3179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 7 7 9 9 4 4 9 9 4 4 4 7 7 7 3 3 11 11 3 3 6 6 8 8 10 10 6 6 10 10 6 6 6 8 8 8 3 3 15 15 2 2 4 4 11 11 23 23 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 12 12 12 12 4 4 4 4 7 7 7 7 9 9 9 9 9 9 6 6 6 6 11 11 11 11 6 6 6 6 8 8 8 8 10 10 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 6 11 6 11 8 15 8 15 17 18 19 17 18 19 5 14 5 14 2 12 2 12 4 14 4 14 7 16 7 16 20 21 22 20 21 22 5 16 5 16 13 23 13 23 1 24 1 24 0.0034 179.9502 179.9551 -0.098 0.0024 -179.9389 -179.9504 0.1083 65.0044 -175.482 -56.2985 -115.0433 4.4703 123.6538 -0.0034 179.8977 -179.9514 -0.0503 91.4195 -89.9481 -88.633 89.9994 -0.0024 -179.9035 -179.9957 0.1032 0.0081 179.8771 -179.9986 -0.1296 32.6135 151.6557 -87.8812 -147.3798 -28.3376 92.1255 -0.0081 -179.8789 179.9343 0.0635 -0.5357 179.2978 -179.172 0.6615 179.6574 -0.1239 -0.1688 -179.9501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 4995 LenP2D= 16965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.96D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00244 0.00460 0.01001 0.01594 0.01692 0.01949 0.01978 0.02132 0.02163 0.02178 0.02230 0.02323 0.02509 0.02985 0.03151 0.05052 0.06774 0.07038 0.07290 0.07314 0.10093 0.14854 0.15514 0.15878 0.15966 0.16023 0.16056 0.16102 0.16215 0.16432 0.16748 0.20122 0.21473 0.22249 0.22716 0.23706 0.24785 0.25254 0.25321 0.26437 0.28578 0.31688 0.32554 0.33125 0.34178 0.34210 0.34289 0.34305 0.34395 0.34694 0.35095 0.35177 0.35232 0.35341 0.35812 0.36410 0.39626 0.42138 0.43961 0.45899 0.46290 0.50975 0.53405 0.58488 0.81036 RFO step: Lambda=-2.65852282D-09. 1 2 3 0.00202088 0.00000611 0.00000000 0.00000590 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.40500 2.40719 2.70399 2.68259 2.87895 2.69229 2.84458 2.66382 2.68347 2.86911 2.07064 2.66216 2.07287 2.07336 2.09349 2.08612 2.08339 2.08463 2.08883 2.09187 2.83137 2.56185 2.06567 2.06526 2.04805 2.17538 2.05855 2.09063 2.18359 2.00855 2.04955 2.12011 2.11351 2.13660 2.04842 2.09817 2.13251 2.06922 2.08134 2.10825 2.08764 2.08712 1.95372 1.91839 1.96876 1.86259 1.87722 1.87848 1.94488 1.94411 1.94038 1.88384 1.87752 1.86976 2.09988 2.10251 2.07865 2.08930 2.08046 2.11253 2.14277 1.98087 2.15954 -0.02792 -3.13677 3.05975 -0.04910 -0.00488 3.12024 -3.09625 0.02887 1.57951 -2.63702 -0.54062 -1.61631 0.45035 2.54675 0.04230 -3.09896 -3.12887 0.01306 2.57487 -0.63666 -0.53535 2.53631 -0.02171 3.11954 3.11393 -0.02801 -0.01191 -3.13358 3.13562 0.01395 0.22108 2.32598 -1.87323 -2.92669 -0.82179 1.26218 0.02541 -3.13610 -3.09959 0.02208 -0.13687 2.95975 3.07477 -0.11180 3.10389 -0.03293 0.00812 -3.12871 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00004 0.00000 0.00005 -0.00002 -0.00005 0.00005 -0.00001 -0.00001 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00008 -0.00008 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00010 -0.00007 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00011 -0.00009 -0.00015 0.00002 0.00004 0.00006 0.00008 0.00029 0.00030 0.00029 0.00024 0.00025 0.00025 0.00002 0.00000 0.00008 0.00005 0.00002 0.00000 -0.00004 -0.00006 0.00003 0.00005 0.00009 0.00011 -0.00005 -0.00004 -0.00011 -0.00010 -0.00614 -0.00619 -0.00629 -0.00608 -0.00612 -0.00622 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00004 -0.00002 0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00004 -0.00008 -0.00001 -0.00005 0.00003 0.00005 0.00000 0.00002 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007 0.00000 0.00000 0.00004 0.00004 0.00011 0.00005 0.00007 0.00000 0.00005 0.00004 0.00005 0.00004 -0.00005 -0.00008 -0.00005 -0.00008 -0.00036 -0.00037 -0.00034 -0.00036 -0.00037 -0.00034 0.00001 0.00004 -0.00001 0.00002 -0.00007 -0.00014 0.00000 -0.00008 -0.00019 0.00006 -0.00012 0.00014 0.00002 0.00002 -0.00004 0.00003 0.00000 0.00005 -0.00005 -0.00004 0.00005 0.00000 -0.00001 -0.00005 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00009 -0.00008 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00010 -0.00005 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00001 -0.00001 -0.00002 0.00003 -0.00008 -0.00019 -0.00009 -0.00020 0.00005 0.00009 0.00007 0.00010 0.00033 0.00034 0.00034 0.00031 0.00032 0.00032 0.00001 -0.00001 0.00011 0.00009 0.00014 0.00004 0.00003 -0.00006 0.00007 0.00010 0.00014 0.00016 -0.00010 -0.00011 -0.00016 -0.00018 -0.00650 -0.00656 -0.00663 -0.00644 -0.00649 -0.00656 0.00004 0.00005 0.00001 0.00002 -0.00007 -0.00014 0.00002 -0.00005 -0.00016 0.00004 -0.00009 0.00011 3.40503 2.40721 2.70394 2.68262 2.87895 2.69233 2.84453 2.66378 2.68352 2.86911 2.07064 2.66211 2.07287 2.07337 2.09350 2.08612 2.08339 2.08459 2.08887 2.09186 2.83137 2.56184 2.06568 2.06526 2.04805 2.17538 2.05855 2.09063 2.18362 2.00853 2.04955 2.12020 2.11343 2.13659 2.04841 2.09818 2.13251 2.06922 2.08135 2.10826 2.08764 2.08711 1.95372 1.91838 1.96875 1.86260 1.87722 1.87849 1.94487 1.94409 1.94039 1.88381 1.87762 1.86971 2.09989 2.10251 2.07864 2.08933 2.08042 2.11254 2.14276 1.98085 2.15956 -0.02799 -3.13695 3.05965 -0.04931 -0.00483 3.12033 -3.09618 0.02897 1.57984 -2.63668 -0.54028 -1.61600 0.45067 2.54707 0.04231 -3.09897 -3.12875 0.01316 2.57500 -0.63662 -0.53532 2.53625 -0.02163 3.11964 3.11406 -0.02785 -0.01201 -3.13369 3.13546 0.01377 0.21458 2.31942 -1.87986 -2.93312 -0.82829 1.25562 0.02545 -3.13604 -3.09959 0.02210 -0.13694 2.95961 3.07479 -0.11185 3.10374 -0.03290 0.00803 -3.12860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.011038 0.002021 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.221166e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 4 5 5 5 6 7 7 8 9 9 9 10 10 10 11 12 12 13 13 11 4 7 9 6 11 6 8 10 14 8 15 16 17 18 19 20 21 22 12 13 23 24 1.8019 1.2738 1.4309 1.4196 1.5235 1.4247 1.5053 1.4096 1.42 1.5183 1.0957 1.4088 1.0969 1.0972 1.1078 1.1039 1.1025 1.1031 1.1054 1.107 1.4983 1.3557 1.0931 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 4 7 3 3 6 6 6 8 4 4 5 3 3 8 5 5 7 3 3 3 17 17 18 5 5 5 20 20 21 2 2 4 11 11 13 1 1 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 7 9 9 6 11 11 8 10 10 5 14 14 8 15 15 7 16 16 17 18 19 18 19 19 20 21 22 21 22 22 4 12 12 13 23 23 12 24 24 117.3445 124.6403 117.9462 119.784 125.1104 115.0815 117.4306 121.4735 121.095 122.4179 117.3659 120.2162 122.1839 118.5576 119.2519 120.794 119.6132 119.5831 111.9399 109.9156 112.8019 106.7183 107.5569 107.629 111.4335 111.3893 111.1755 107.9359 107.5738 107.1293 120.3145 120.4647 119.0981 119.7081 119.2014 121.0392 122.7718 113.4954 123.7323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 7 7 9 9 4 4 9 9 4 4 4 7 7 7 3 3 11 11 3 3 6 6 8 8 10 10 6 6 10 10 6 6 6 8 8 8 3 3 15 15 2 2 4 4 11 11 23 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 12 12 12 4 4 4 4 7 7 7 7 9 9 9 9 9 9 6 6 6 6 11 11 11 11 6 6 6 6 8 8 8 8 10 10 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 6 11 6 11 8 15 8 15 17 18 19 17 18 19 5 14 5 14 2 12 2 12 4 14 4 14 7 16 7 16 20 21 22 20 21 22 5 16 5 16 13 23 13 23 1 24 1 -1.5996 -179.7236 175.3107 -2.8133 -0.2795 178.7766 -177.4021 1.6541 90.499 -151.0901 -30.9751 -92.6078 25.8031 145.9181 2.4236 -177.5573 -179.2708 0.7483 147.5291 -36.478 -30.6732 145.3197 -1.2436 178.7367 178.4148 -1.6049 -0.6823 -179.5409 179.6579 0.7993 12.6672 133.2689 -107.3281 -167.6869 -47.0852 72.3179 1.4561 -179.685 -177.5937 1.2652 -7.8419 169.5813 176.1714 -6.4055 177.84 -1.887 0.4653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.57009999999997 AuxInfo=1/0/N:10,9,8,7,12,13,6,5,3,4,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24ClO1C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;s3;;s4s5;s3;s5s7;s3;s5;s2s4;s11;s1s12;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.517375 0.000000 5.966752 3.245393 0.000000 5.221714 2.346944 1.394768 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-0.07787 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22404 0.97418 1.01061 1.09308 0.91474 1.79338 1.80024 1.79506 0.22737 0.22760 0.22737 0.81210 0.89035 0.83191 0.72729 0.92044 0.75417 1.13251 0.85915 0.97741 0.85444 1.32880 0.96256 1.08898 0.42624 0.34527 0.21377 1.17433 0.81387 0.75656 0.37780 0.91644 0.90431 0.78967 -0.06581 -0.13664 0.17049 1.17423 0.81377 0.75755 0.36289 0.91107 0.93371 0.81908 -0.08198 -0.12458 0.16648 1.17436 0.81400 0.75945 0.34303 0.91145 0.91391 0.77995 -0.19111 -0.14470 0.15713 1.17432 0.81391 0.74997 0.55330 0.91499 0.93192 0.79650 0.12885 0.23988 0.24820 1.17436 0.81398 0.75385 0.52526 0.91510 0.93569 0.78213 0.08547 0.20129 0.23847 1.17436 0.81401 0.75278 0.54019 0.93128 0.91851 0.78411 0.21415 0.05877 0.23029 1.17413 0.81426 0.72292 0.72788 0.92779 0.89491 0.93737 0.23202 0.17464 0.22831 1.17415 0.81429 0.72555 0.71623 0.91976 0.90416 0.93280 0.21340 0.18386 0.23225 1.17453 0.81364 0.79009 0.40728 0.94728 0.69007 0.86853 0.09137 0.18649 0.03375 1.17439 0.81402 0.75964 0.44834 0.90535 0.78855 0.93505 -0.05509 0.23390 0.14969 1.17446 0.81402 0.77139 0.64973 0.90514 0.77264 0.90992 0.06541 0.22415 0.13941 0.51957 0.22284 0.52091 0.23484 0.52064 0.23810 0.51342 0.25035 0.51503 0.25352 0.51141 0.23579 0.51384 0.25788 0.51399 0.26000 0.51224 0.25144 0.51283 0.21555 0.50931 0.17918 -1.3698 -0.1021 -2.1732 2.5709 -78.6802 -77.1367 -90.0875 1.0332 1.0402 -1.8950 3.2880 4.8314 -8.1194 1.0332 1.0402 -1.8950 -111.9126 21.1350 14.5745 -38.8248 4.5161 11.8562 -29.6455 2.5818 9.8972 1.0560 -3567.1650 -869.5574 -407.4441 53.1488 180.0458 34.6836 -22.8638 77.9785 -9.8012 -751.1906 -677.4139 -208.1869 -17.9390 42.9221 14.0209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.57009999999997 AuxInfo=1/0/N:10,9,8,7,12,13,6,5,3,4,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24ClO1C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;s3;;s4s5;s3;s5s7;s3;s5;s2s4;s11;s1s12;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619028 0.000000 5.739630 3.685034 0.000000 5.367193 2.413340 1.430887 0.000000 7.750958 4.222704 2.892078 2.483967 0.000000 6.512753 2.829831 2.470314 1.424696 1.409635 0.000000 7.108285 4.810486 1.419564 2.434883 2.459546 2.790966 0.000000 7.988382 5.033225 2.475906 2.828286 1.420029 2.418230 1.408755 0.000000 5.154871 4.323929 1.523477 2.616612 4.412010 3.900858 2.522536 3.841290 0.000000 9.000322 5.175044 4.410332 3.877425 1.518270 2.554807 3.854749 2.559020 5.929864 0.000000 4.168454 1.273832 2.605947 1.505285 3.803022 2.472618 3.860912 4.327872 3.163301 5.019501 0.000000 2.780103 2.408915 3.156629 2.589280 4.996232 3.769725 4.532437 5.283584 3.082455 6.287191 1.498297 0.000000 1.801851 2.821396 4.469684 3.824875 6.203010 4.890760 5.863940 6.594517 4.232639 7.408571 2.469005 1.355672 0.000000 6.565986 2.473315 3.445147 2.159995 2.177703 1.095738 3.886018 3.422113 4.770233 2.775857 2.596018 3.968945 4.873665 0.000000 7.632957 5.777275 2.169597 3.429069 3.446001 3.887442 1.096917 2.167493 2.685466 4.725132 4.763642 5.239004 6.552948 4.982315 0.000000 9.034389 6.103649 3.460031 3.925338 2.181753 3.417940 2.171294 1.097176 4.693514 2.768098 5.424875 6.357258 7.678245 4.339736 2.486514 0.000000 4.779583 4.805835 2.193050 3.166945 4.964948 4.447199 3.085396 4.381196 1.107829 6.461189 3.558108 3.072830 4.176018 5.281220 3.145756 5.189873 0.000000 6.088383 5.256700 2.164581 3.458611 4.847651 4.591379 2.623807 4.010988 1.103928 6.330765 4.166085 4.161957 5.254899 5.541209 2.365133 4.676428 1.774698 0.000000 4.543649 3.910593 2.199615 2.829724 4.961477 4.205696 3.400026 4.611590 1.102484 6.458193 2.885561 2.673532 3.596786 4.905784 3.669205 5.533488 1.783147 1.780817 0.000000 8.961842 4.856891 4.923165 4.095777 2.178558 2.674398 4.631296 3.467081 6.430269 1.103138 4.968411 6.319173 7.302912 2.442860 5.590019 3.823055 6.985850 6.939187 6.807593 0.000000 9.859208 5.935915 4.924175 4.582743 2.179695 3.355982 4.162596 2.807392 6.397879 1.105359 5.797828 7.102523 8.242402 3.652849 4.882037 2.683526 7.026089 6.633527 6.941785 1.785986 0.000000 9.363760 5.849284 4.916329 4.459795 2.178242 3.208498 4.274126 2.968536 6.416600 1.106972 5.600334 6.732017 7.873656 3.420934 5.064509 2.987129 6.791607 6.836239 7.049495 1.783174 1.779881 0.000000 2.951886 3.368309 2.917143 2.789936 5.080161 4.051411 4.213866 5.120272 2.602915 6.447390 2.244522 1.093108 2.135634 4.466627 4.768861 6.132366 2.248685 3.672144 2.469694 6.647147 7.252919 6.778359 0.000000 2.451782 2.566987 5.076450 4.225122 6.492621 5.109970 6.452815 7.052892 4.989293 7.580638 2.733653 2.162811 1.092888 4.890786 7.221074 8.149801 5.098725 5.981013 4.263835 7.325942 8.396930 8.123007 3.128474 0.000000 1.4986429 0.3083358 0.2669357 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 4980 LenP2D= 16808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.30D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 153 153 153 153 153 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -959.953251322744 -959.307296492971 0.645954829773 -959.972471173392 -0.665174680421 -960.252884661579 -0.280413488188 -960.254711524014 -0.001826862435 -960.261656935449 -0.006945411434 -960.262364345802 -0.000707410353 -960.262607469359 -0.000243123557 -960.262691433330 -0.000083963971 -960.262715509759 -0.000024076429 -960.262717595878 -0.000002086119 -960.262743829392 -0.000026233514 -960.262743952139 -0.000000122747 -960.262743956123 -0.000000003984 -960.262744137337 -0.000000181214 -960.262744157059 -0.000000019722 -960.262744158195 -0.000000001136 -960.262744158264 -0.000000000069 -960.262744158253 0.000000000011 -960.262744158264 -0.000000000011 -960.262744158 20 9.573834512377e+02 -3.861801805198e+03 1.142015166556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.38912281e-01 -4.01839493e-02 -8.55016128e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.031362792 -0.008790730 -0.028883255 0.011807358 0.004770556 0.042778559 0.000169626 0.020505998 -0.003945147 -0.011821120 -0.006215828 -0.009224080 -0.009039713 -0.010106328 0.002533892 0.003244141 -0.004661464 0.000869299 -0.008467451 -0.000910577 -0.002511137 -0.005917917 0.006883171 -0.003598845 0.003249216 0.007469179 0.001270434 -0.005288445 -0.006011021 0.003477204 0.022102856 -0.005666387 -0.020866647 -0.026745646 0.004554731 0.001390332 -0.000636331 0.002898322 0.019332134 0.001756242 -0.005126766 0.002092481 0.000229476 0.006675788 -0.000815663 -0.006544840 -0.001743545 -0.001059654 0.008575493 0.001856201 -0.002645735 -0.003148253 0.003241614 -0.001837880 0.006470164 0.001733862 0.004243534 0.001739011 -0.005880037 0.002292277 -0.005999593 0.000173609 -0.001375146 -0.001778903 -0.006613400 -0.005652298 -0.001524165 -0.001032877 -0.007351442 -0.003793999 0.001995928 0.009486783 0.042778559 0.010426470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -960.280856480430 -960.281056546350 -0.000200065919 -960.281120230874 -0.000063684524 -960.281119464477 0.000000766397 -960.281120561600 -0.000001097123 -960.281120547133 0.000000014467 -960.281120572675 -0.000000025542 -960.281120574102 -0.000000001427 -960.281120574316 -0.000000000214 -960.281120574343 -0.000000000027 -960.281120574339 0.000000000004 -960.281120574 11 9.564266812272e+02 -3.832616377638e+03 1.128028095228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 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 -100.723348 -18.754854 -9.996914 -9.979958 -9.932541 -9.931627 -9.923919 -9.923148 -9.915311 -9.913302 -9.910287 -9.904543 -9.897078 -9.202225 -7.027775 -7.014912 -7.013475 -0.949206 -0.809630 -0.792408 -0.728677 -0.710723 -0.690900 -0.660523 -0.608432 -0.592546 -0.543981 -0.534717 -0.494918 -0.455939 -0.437819 -0.434270 -0.412601 -0.393474 -0.386047 -0.380557 -0.375801 -0.365791 -0.363419 -0.357934 -0.352430 -0.334804 -0.324781 -0.312457 -0.306589 -0.305060 -0.283915 -0.243278 -0.235607 -0.220795 -0.208041 -0.115766 -0.049357 -0.041734 -0.020275 0.013967 0.078967 0.084979 0.091052 0.095991 0.112298 0.126203 0.131041 0.142569 0.146188 0.154602 0.163766 0.166188 0.171087 0.182785 0.199723 0.210823 0.221515 0.228070 0.242260 0.248505 0.256475 0.258502 0.268424 0.281388 0.286390 0.298442 0.305406 0.319784 0.325938 0.333534 0.356015 0.362153 0.366174 0.372874 0.384011 0.391978 0.398018 0.409461 0.416691 0.421991 0.424790 0.438933 0.451889 0.457695 0.480785 0.493930 0.508863 0.524855 0.534528 0.568445 0.571627 0.618229 0.627280 0.636672 0.648319 0.665836 0.693704 0.710191 0.731881 0.760134 0.769488 0.788896 0.804105 0.833815 0.873137 0.892373 0.899911 0.935066 0.962481 0.975525 0.985053 1.023334 1.049413 1.064545 1.080189 1.088808 1.129063 1.136609 1.165889 1.172251 1.231899 1.253910 1.278787 1.314746 1.358749 1.440297 1.665562 5.852150 5.879241 5.885717 8.726540 22.277096 22.418334 22.516899 22.568229 22.599399 22.618957 22.637986 22.671781 22.688717 22.699680 22.788268 41.544999 217.618176 137.016954 29.117235 15.955615 15.956306 15.955954 15.953578 15.953420 15.956009 15.954700 15.954535 15.953479 15.955695 15.956030 21.398158 20.479340 20.496974 20.498364 2.594899 2.551512 1.503384 1.602717 1.932108 1.687571 1.402483 1.603108 1.628854 1.545662 1.500213 1.402423 1.366279 1.303452 1.401907 1.357287 1.558141 1.037618 1.637786 0.984217 1.320767 1.345157 1.284270 1.762787 1.306668 1.737140 1.404539 1.420576 1.419391 2.351370 1.848216 1.334826 1.231509 2.332154 1.776560 1.475358 1.446915 2.698884 1.797989 1.135879 1.543909 1.144956 1.134617 1.246168 1.070553 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22401 0.97448 1.01082 1.09279 0.92266 1.78987 1.79961 1.79785 0.22804 0.22782 0.22772 0.76230 0.88027 0.86051 0.70345 0.91218 0.85970 1.13255 0.85915 0.97546 0.87316 1.33723 1.00405 1.01995 0.45504 0.29961 0.27830 1.17442 0.81391 0.75494 0.42723 0.90785 0.88895 0.76828 -0.06576 -0.14801 0.16721 1.17436 0.81383 0.75074 0.47477 0.89250 0.90415 0.80747 -0.05165 -0.12422 0.17061 1.17442 0.81403 0.75745 0.38942 0.90676 0.89041 0.77820 -0.16016 -0.15010 0.14546 1.17440 0.81390 0.75291 0.58421 0.90912 0.92465 0.77311 0.13635 0.25277 0.22476 1.17439 0.81403 0.75286 0.53890 0.90759 0.92132 0.78377 0.03974 0.19975 0.23944 1.17441 0.81402 0.75441 0.55725 0.93076 0.90027 0.77339 0.19899 0.04259 0.21711 1.17419 0.81429 0.72194 0.74507 0.92170 0.88535 0.92535 0.22425 0.18930 0.22969 1.17419 0.81432 0.72342 0.73069 0.90928 0.89678 0.92659 0.20667 0.19211 0.23145 1.17460 0.81372 0.78626 0.42154 0.92927 0.75792 0.78496 0.08175 0.14076 0.08561 1.17440 0.81401 0.76039 0.45624 0.89956 0.82781 0.88903 -0.09017 0.19483 0.16150 1.17458 0.81402 0.76325 0.72437 0.85019 0.80088 0.87002 0.04401 0.21224 0.17991 0.51177 0.21352 0.51618 0.25328 0.51558 0.25025 0.50829 0.26096 0.51059 0.25053 0.50958 0.24209 0.51056 0.25648 0.50846 0.26396 0.50703 0.25902 0.51093 0.22669 0.50267 0.19638 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O C C C C C C C C C C C H H H H H H H H H H H -0.017927 -0.234513 0.310974 0.187450 0.454108 -0.546167 -0.371787 -0.363215 -0.831110 -0.805515 0.023598 -0.087607 -0.433471 0.274707 0.230540 0.234165 0.230746 0.238882 0.248328 0.232956 0.227584 0.233951 0.262371 0.300952 0.00000 -9.45783609e-01 6.02726879e-01 -7.04350736e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4039 1.5320 -1.7903 3.3662 -79.7462 -79.4040 -88.0951 2.5948 1.2643 -0.0214 2.6689 3.0111 -5.6799 2.5948 1.2643 -0.0214 -151.0837 -1.7416 12.3220 -46.5746 -13.9116 10.3118 -30.2523 4.2059 0.0564 4.7731 -4043.7108 -838.4163 -305.2789 -250.2326 102.9428 -232.9864 115.1363 24.0957 133.8025 -807.1736 -720.6298 -197.6156 23.7604 10.4165 -67.9389 0 -960.2811206 4.401E-9 5.947E-6 1.9842421,2.2386607,-4.2229028,1.9291485,0.9399941,-0.0159182 C01 [X(C11H11Cl1O1)] -0.9457836 0.6027269 -0.7043507 @ 0.000003983 0.000003997 -0.000005184 0.000002375 -0.000013072 -0.000000228 -0.000000331 -0.000001531 0.000000887 0.000013875 0.000006369 -0.000005959 0.000003204 -0.000007768 0.000009350 0.000000367 -0.000001921 -0.000000773 -0.000003333 -0.000005840 0.000000320 0.000004551 0.000006550 0.000000154 -0.000004215 0.000005752 0.000014301 -0.000003800 -0.000002023 0.000004342 -0.000015162 0.000008710 -0.000007963 0.000012164 -0.000002734 0.000000599 -0.000011882 0.000005273 0.000002381 0.000001194 -0.000001656 -0.000003328 -0.000002611 0.000002130 0.000007553 -0.000001833 0.000002377 0.000002927 0.000000365 0.000003523 0.000004199 -0.000002664 -0.000000219 0.000010374 -0.000001187 -0.000001912 0.000003916 0.000005336 0.000000270 -0.000013256 0.000002068 -0.000006452 -0.000005760 0.000000497 -0.000000661 -0.000011261 -0.000005537 0.000003158 -0.000000926 0.000002576 -0.000002321 -0.000006664 183.57009999999997 AuxInfo=1/0/N:10,9,8,7,12,13,6,5,3,4,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24ClO1C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;s3;;s4s5;s3;s5s7;s3;s5;s2s4;s11;s1s12;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000042889 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H11ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.57009999999997 0 1 AuxInfo=1/0/N:10,9,8,7,12,13,6,5,3,4,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24ClO1C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;s3;;s4s5;s3;s5s7;s3;s5;s2s4;s11;s1s12;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32751.inp" -scrdir="/scratch/" chk=000042889-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000042889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000067 0.000022 0.118541 0.028070 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.169175e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 787.8804784485 160 368 160 51 51 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.57009999999997 AuxInfo=1/0/N:10,9,8,7,12,13,6,5,3,4,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24ClO1C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;s3;;s4s5;s3;s5s7;s3;s5;s2s4;s11;s1s12;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619029 0.000000 5.739630 3.685034 0.000000 5.367193 2.413340 1.430888 0.000000 7.750958 4.222703 2.892078 2.483966 0.000000 6.512753 2.829830 2.470314 1.424696 1.409635 0.000000 7.108286 4.810485 1.419564 2.434884 2.459546 2.790967 0.000000 7.988382 5.033224 2.475906 2.828286 1.420030 2.418230 1.408754 0.000000 5.154871 4.323929 1.523477 2.616612 4.412010 3.900858 2.522536 3.841290 0.000000 9.000322 5.175044 4.410332 3.877425 1.518270 2.554807 3.854749 2.559020 5.929864 0.000000 4.168454 1.273832 2.605947 1.505285 3.803022 2.472619 3.860912 4.327872 3.163301 5.019501 0.000000 2.780103 2.408915 3.156628 2.589280 4.996232 3.769725 4.532437 5.283584 3.082454 6.287191 1.498296 0.000000 1.801851 2.821396 4.469684 3.824875 6.203010 4.890760 5.863941 6.594517 4.232639 7.408571 2.469005 1.355672 0.000000 6.565986 2.473315 3.445147 2.159995 2.177702 1.095738 3.886019 3.422113 4.770233 2.775857 2.596018 3.968945 4.873665 0.000000 7.632957 5.777275 2.169597 3.429069 3.446002 3.887442 1.096917 2.167493 2.685466 4.725132 4.763642 5.239004 6.552948 4.982316 0.000000 9.034390 6.103649 3.460032 3.925338 2.181754 3.417941 2.171294 1.097177 4.693514 2.768098 5.424875 6.357258 7.678246 4.339737 2.486515 0.000000 4.779583 4.805835 2.193050 3.166945 4.964948 4.447199 3.085397 4.381196 1.107829 6.461189 3.558108 3.072830 4.176018 5.281220 3.145755 5.189874 0.000000 6.088383 5.256700 2.164580 3.458611 4.847651 4.591379 2.623807 4.010987 1.103928 6.330765 4.166084 4.161957 5.254899 5.541209 2.365133 4.676428 1.774698 0.000000 4.543650 3.910593 2.199615 2.829725 4.961476 4.205697 3.400026 4.611589 1.102484 6.458192 2.885561 2.673532 3.596786 4.905784 3.669204 5.533488 1.783147 1.780816 0.000000 8.961842 4.856891 4.923165 4.095777 2.178558 2.674398 4.631296 3.467081 6.430268 1.103138 4.968411 6.319173 7.302912 2.442860 5.590019 3.823055 6.985850 6.939187 6.807593 0.000000 9.859208 5.935915 4.924176 4.582744 2.179696 3.355983 4.162596 2.807393 6.397879 1.105359 5.797829 7.102523 8.242402 3.652849 4.882037 2.683526 7.026090 6.633527 6.941785 1.785986 0.000000 9.363760 5.849284 4.916329 4.459795 2.178242 3.208498 4.274126 2.968536 6.416599 1.106972 5.600334 6.732016 7.873656 3.420933 5.064510 2.987130 6.791607 6.836239 7.049495 1.783174 1.779882 0.000000 2.951886 3.368308 2.917143 2.789936 5.080161 4.051411 4.213866 5.120272 2.602915 6.447390 2.244522 1.093107 2.135633 4.466627 4.768861 6.132367 2.248685 3.672144 2.469695 6.647147 7.252919 6.778359 0.000000 2.451782 2.566988 5.076450 4.225122 6.492621 5.109970 6.452815 7.052892 4.989292 7.580638 2.733653 2.162812 1.092889 4.890786 7.221074 8.149801 5.098725 5.981013 4.263835 7.325942 8.396931 8.123007 3.128474 0.000000 C11H11ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.57009999999997 AuxInfo=1/0/N:10,9,8,7,12,13,6,5,3,4,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24ClO1C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;s3;;s4s5;s3;s5s7;s3;s5;s2s4;s11;s1s12;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4986430 0.3083358 0.2669357 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= 5460 NPrTT= 27333 LenC2= 4980 LenP2D= 16808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.30D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -959.993548478901 -959.291433207022 0.702115271879 -960.000371296225 -0.708938089203 -960.266785548367 -0.266414252142 -960.269766261481 -0.002980713113 -960.279646312803 -0.009880051323 -960.280319065801 -0.000672752997 -960.280676412994 -0.000357347193 -960.280867974189 -0.000191561195 -960.280954051454 -0.000086077266 -960.280963916396 -0.000009864941 -960.281092068371 -0.000128151976 -960.281091482814 0.000000585557 -960.281092223268 -0.000000740454 -960.281092268835 -0.000000045568 -960.281092329029 -0.000000060194 -960.281092332238 -0.000000003209 -960.281092332353 -0.000000000115 -960.281092332365 -0.000000000011 -960.281092332375 -0.000000000010 -960.281092332 20 9.564267594338e+02 -3.832616547223e+03 1.128028217009e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047408. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.41D-15 1.33D-09 XBig12= 4.98D+02 1.36D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 1.02D+02 1.98D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 5.24D-01 1.62D-01. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 7.27D-04 4.16D-03. 48 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 1.08D-07 2.80D-05. 8 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 9.13D-12 3.58D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 1.95D-15 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 346 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.452 0.756 130.704 4.539 -5.707 69.597 381.217 -7.748 272.787 11.930 -27.687 116.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT967.400S 2017-05-12T07:06:24.000+02:00 -100.72334 -18.75486 -9.99692 -9.97996 -9.93254 -9.93162 -9.92392 -9.92315 -9.91531 -9.91330 -9.91029 -9.90454 -9.89708 -9.20222 -7.02777 -7.01491 -7.01347 -0.94921 -0.80963 -0.79240 -0.72868 -0.71072 -0.69090 -0.66052 -0.60843 -0.59254 -0.54398 -0.53472 -0.49492 -0.45594 -0.43782 -0.43427 -0.41260 -0.39347 -0.38605 -0.38056 -0.37580 -0.36579 -0.36342 -0.35793 -0.35243 -0.33480 -0.32478 -0.31246 -0.30659 -0.30506 -0.28391 -0.24328 -0.23561 -0.22079 -0.20804 -0.11576 -0.04936 -0.04173 -0.02027 0.01397 0.07897 0.08498 0.09106 0.09599 0.11230 0.12621 0.13104 0.14257 0.14619 0.15460 0.16377 0.16619 0.17109 0.18277 0.19972 0.21083 0.22152 0.22807 0.24226 0.24851 0.25648 0.25849 0.26844 0.28141 0.28640 0.29842 0.30548 0.31978 0.32595 0.33355 0.35602 0.36216 0.36617 0.37287 0.38401 0.39197 0.39804 0.40948 0.41670 0.42201 0.42479 0.43893 0.45189 0.45769 0.48077 0.49395 0.50888 0.52487 0.53452 0.56844 0.57162 0.61825 0.62728 0.63668 0.64832 0.66584 0.69372 0.71021 0.73189 0.76016 0.76949 0.78889 0.80413 0.83383 0.87313 0.89238 0.89993 0.93507 0.96248 0.97553 0.98506 1.02336 1.04940 1.06455 1.08020 1.08883 1.12907 1.13662 1.16592 1.17227 1.23188 1.25392 1.27880 1.31474 1.35875 1.44031 1.66555 5.85208 5.87926 5.88572 8.72652 22.27710 22.41834 22.51690 22.56823 22.59940 22.61895 22.63798 22.67179 22.68872 22.69968 22.78827 41.54499 217.61818 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O C C C C C C C C C C C H H H H H H H H H H H -0.017915 -0.234501 0.311066 0.187258 0.454080 -0.546062 -0.371812 -0.363238 -0.830999 -0.805493 0.023671 -0.087605 -0.433459 0.274680 0.230534 0.234175 0.230716 0.238846 0.248287 0.232954 0.227574 0.233952 0.262348 0.300942 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O C C C C C C C C C C C -0.017915 -0.234501 0.311066 0.187258 0.454080 -0.271382 -0.141278 -0.129063 -0.113150 -0.111013 0.023671 0.174743 -0.132518 0.00000 -8.26281261e-01 9.54127239e-01 -4.00942706e-01 2.18451805e+02 7.56457395e-01 1.30704248e+02 4.53890627e+00 -5.70704633e+00 6.95973280e+01 -10.5657 -4.6055 -1.0835 -0.0020 -0.0011 -0.0008 29.6528 36.7078 65.1827 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6377 36.7020 65.1515 97.7254 129.3911 162.4685 169.6153 186.6422 211.6921 249.3894 297.5874 316.5885 360.5683 367.5997 424.9042 458.0390 492.1312 561.0640 637.1561 675.3354 708.3088 741.1834 750.1646 826.8322 834.6097 843.9952 899.1999 918.3508 948.9316 969.1755 979.9613 1005.6265 1037.5795 1050.4239 1054.6396 1128.9738 1175.1898 1206.5139 1217.1177 1253.4990 1281.4524 1301.6670 1372.2621 1395.4324 1399.3380 1401.0229 1466.6571 1472.5694 1477.3721 1477.9587 1492.4555 1516.0127 1571.5945 1608.8942 1624.3900 2973.5752 2978.6869 3056.6089 3057.9291 3089.9122 3093.3436 3114.3266 3137.9416 3144.3139 3174.8134 3191.4598 4.6338 1.1076 5.4049 3.2966 2.9109 2.2105 1.7994 2.6507 4.3320 7.1555 3.1888 3.2028 5.5060 4.1427 3.2663 4.7331 3.0707 3.9092 8.7806 3.7399 6.2913 3.2640 3.9135 1.3376 4.9029 2.1507 3.5664 1.4480 1.0951 1.3600 1.5753 1.4169 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