Gaussian 09 GINC-KIMIK2133 CBGUSER 000029355 EM64L-G09RevD.01 3-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 147.538 0 1 AuxInfo=1/0/N:7,4,6,9,5,3,8,10,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19ClOC3CC3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5;s6;s2s8s9;s4;s4;s5;s6;s7;s7;s7;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-615.inp" -scrdir="/scratch/" chk=000029355.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029355 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 12 12 12 12 12 12 12 12 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 8 10 19 4 5 6 7 11 12 8 13 9 14 15 16 17 10 10 18 1.7249 1.3634 0.9727 1.4912 1.3949 1.3948 1.5266 1.0973 1.0972 1.3948 1.0878 1.3948 1.0868 1.0953 1.0945 1.0953 1.3948 1.3949 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 5 3 3 3 7 7 11 3 3 8 3 3 9 4 4 4 15 15 16 1 1 5 6 6 10 2 2 8 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 19 5 6 6 7 11 12 11 12 12 8 13 13 9 14 14 15 16 17 16 17 17 5 10 10 10 18 18 8 9 9 109.1584 120.0391 119.9656 119.9953 112.3604 109.948 109.9684 109.3548 109.3677 105.6168 120.0043 119.831 120.1646 120.0046 120.7084 119.2869 111.1918 110.1883 111.1974 108.119 107.9076 108.1178 119.0461 120.9574 119.9965 119.9933 119.1746 120.8321 121.2324 118.7616 120.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 3 11 11 11 12 12 12 3 3 13 13 3 3 14 14 1 1 5 5 6 6 18 18 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 8 9 7 11 12 7 11 12 8 13 8 13 9 14 9 14 15 16 17 15 16 17 15 16 17 1 10 1 10 10 18 10 18 2 9 2 9 2 8 2 8 -179.9829 -0.0529 90.0024 -147.9559 -32.0703 -89.9443 32.0974 147.983 -179.9502 -0.0685 -0.0035 179.8782 179.941 0.0747 -0.0057 -179.8721 -60.1347 -179.9985 60.1355 177.4873 57.6235 -62.2424 62.2784 -57.5854 -177.4514 -179.9707 0.0041 0.148 -179.8772 0.0143 -179.9503 179.8825 -0.082 -0.0921 179.9788 179.9336 0.0045 -179.9445 -0.0137 0.0194 179.9503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16889 LenC2= 3212 LenP2D= 11270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.45D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00414 0.00871 0.01639 0.02139 0.02157 0.02157 0.02157 0.02157 0.02159 0.02159 0.02162 0.02176 0.04217 0.05561 0.05565 0.05601 0.09407 0.12863 0.14896 0.16000 0.16000 0.16000 0.16008 0.16125 0.16361 0.18086 0.21997 0.22837 0.24176 0.24995 0.25153 0.25267 0.27290 0.29963 0.33846 0.33996 0.34044 0.34209 0.34280 0.34327 0.35163 0.35192 0.35209 0.42204 0.42686 0.45897 0.46480 0.46582 0.50718 0.53047 0.53603 RFO step: Lambda=-2.37304331D-06. 1 2 3 0.00183784 0.00000212 0.00000000 0.00000154 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 3.42852 2.64743 1.87047 2.87689 2.68064 2.67866 2.93364 2.09188 2.09128 2.65681 2.07031 2.66554 2.07169 2.08836 2.08931 2.08855 2.67515 2.67601 2.07502 1.92960 2.10583 2.11707 2.05967 1.96209 1.91458 1.91775 1.90227 1.90177 1.86263 2.10930 2.09818 2.07570 2.11522 2.08631 2.08164 1.93491 1.93534 1.93554 1.88876 1.87854 1.88880 2.08597 2.08474 2.11246 2.10299 2.09761 2.08257 2.06432 2.15213 2.06672 3.14060 0.00298 1.54767 -2.61596 -0.57347 -1.55562 0.56393 2.60642 -3.10096 0.04375 0.00357 -3.13491 3.10099 -0.04509 -0.00329 3.13382 -1.04318 3.14153 1.04258 3.11344 1.01496 -1.08399 1.08706 -1.01142 -3.11037 -3.13809 -0.00130 0.00043 3.13722 0.00072 3.13691 -3.13639 -0.00021 -0.00236 3.13546 -3.13915 -0.00133 3.13923 0.00161 0.00300 -3.13462 0.00040 -0.00048 -0.00027 -0.00007 0.00029 -0.00028 0.00013 -0.00010 -0.00004 -0.00006 -0.00016 0.00020 -0.00005 -0.00008 -0.00007 -0.00008 -0.00038 0.00021 -0.00005 -0.00005 -0.00004 -0.00003 0.00007 -0.00005 0.00004 0.00006 0.00001 0.00000 -0.00005 -0.00017 0.00000 0.00017 -0.00005 0.00005 0.00001 0.00002 0.00005 0.00000 -0.00004 0.00000 -0.00003 -0.00011 -0.00014 0.00025 0.00002 -0.00018 0.00017 0.00022 -0.00011 -0.00012 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00003 0.00003 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00182 0.00031 0.00024 -0.00015 0.00016 -0.00030 0.00003 -0.00011 -0.00016 -0.00054 -0.00011 -0.00005 0.00000 -0.00009 -0.00010 -0.00010 -0.00012 -0.00029 -0.00009 -0.00026 0.00002 0.00003 -0.00006 -0.00040 0.00019 0.00000 -0.00005 -0.00005 0.00035 -0.00057 0.00031 0.00025 0.00032 -0.00027 -0.00005 -0.00015 -0.00008 -0.00017 0.00016 0.00009 0.00018 -0.00043 -0.00045 0.00088 -0.00009 0.00013 -0.00004 0.00028 0.00020 -0.00048 0.00012 0.00010 -0.00066 -0.00086 -0.00032 -0.00028 -0.00048 0.00006 0.00048 0.00069 0.00011 0.00033 -0.00051 -0.00070 -0.00014 -0.00033 0.00017 0.00012 0.00006 0.00023 0.00018 0.00012 -0.00013 -0.00018 -0.00023 -0.00002 0.00007 -0.00024 -0.00014 -0.00002 0.00001 0.00017 0.00020 -0.00016 -0.00014 -0.00025 -0.00023 0.00023 0.00020 0.00020 0.00018 0.00077 -0.00110 -0.00064 -0.00014 0.00062 -0.00038 0.00051 -0.00021 0.00001 0.00006 -0.00037 0.00047 -0.00011 -0.00015 -0.00013 -0.00014 -0.00075 0.00062 -0.00006 -0.00050 -0.00025 -0.00010 0.00039 0.00008 0.00018 0.00065 -0.00006 -0.00001 -0.00089 -0.00057 -0.00021 0.00078 -0.00028 0.00035 -0.00007 0.00020 0.00033 0.00007 -0.00035 0.00000 -0.00028 -0.00027 -0.00038 0.00064 0.00009 -0.00118 0.00109 0.00069 -0.00042 -0.00027 0.00018 0.00031 -0.00201 -0.00191 -0.00251 -0.00337 -0.00327 -0.00386 -0.00110 -0.00132 0.00020 -0.00001 0.00120 0.00149 -0.00011 0.00018 -0.00043 -0.00034 -0.00025 -0.00067 -0.00058 -0.00049 0.00044 0.00052 0.00062 0.00016 -0.00014 0.00037 0.00007 -0.00006 0.00008 -0.00034 -0.00020 -0.00020 -0.00033 0.00010 -0.00003 -0.00001 0.00012 -0.00014 -0.00001 0.00259 -0.00080 -0.00040 -0.00029 0.00078 -0.00068 0.00054 -0.00032 -0.00015 -0.00048 -0.00048 0.00042 -0.00011 -0.00024 -0.00023 -0.00024 -0.00087 0.00033 -0.00015 -0.00076 -0.00023 -0.00006 0.00033 -0.00032 0.00037 0.00065 -0.00012 -0.00006 -0.00054 -0.00114 0.00010 0.00104 0.00004 0.00008 -0.00012 0.00005 0.00024 -0.00011 -0.00018 0.00009 -0.00010 -0.00070 -0.00082 0.00152 0.00000 -0.00105 0.00105 0.00097 -0.00022 -0.00076 0.00030 0.00041 -0.00267 -0.00277 -0.00283 -0.00365 -0.00375 -0.00381 -0.00062 -0.00062 0.00031 0.00031 0.00070 0.00079 -0.00024 -0.00015 -0.00026 -0.00022 -0.00019 -0.00044 -0.00040 -0.00036 0.00031 0.00034 0.00038 0.00014 -0.00006 0.00014 -0.00007 -0.00008 0.00009 -0.00018 -0.00001 -0.00036 -0.00046 -0.00015 -0.00026 0.00022 0.00033 0.00006 0.00017 3.43110 2.64663 1.87008 2.87660 2.68143 2.67797 2.93419 2.09156 2.09113 2.65633 2.06983 2.66596 2.07157 2.08813 2.08909 2.08831 2.67428 2.67634 2.07488 1.92884 2.10560 2.11701 2.06000 1.96177 1.91496 1.91840 1.90215 1.90170 1.86208 2.10816 2.09828 2.07674 2.11526 2.08639 2.08153 1.93495 1.93559 1.93544 1.88858 1.87863 1.88870 2.08528 2.08392 2.11398 2.10300 2.09655 2.08362 2.06530 2.15191 2.06597 3.14090 0.00339 1.54500 -2.61874 -0.57630 -1.55927 0.56018 2.60262 -3.10158 0.04313 0.00388 -3.13460 3.10168 -0.04430 -0.00353 3.13367 -1.04344 3.14130 1.04239 3.11300 1.01456 -1.08435 1.08736 -1.01108 -3.10999 -3.13794 -0.00136 0.00057 3.13715 0.00065 3.13700 -3.13657 -0.00022 -0.00272 3.13500 -3.13931 -0.00159 3.13945 0.00194 0.00306 -3.13445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000476 0.000118 0.005845 0.001838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.608837e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 8 10 19 4 5 6 7 11 12 8 13 9 14 15 16 17 10 10 18 1.8143 1.401 0.9898 1.5224 1.4185 1.4175 1.5524 1.107 1.1067 1.4059 1.0956 1.4105 1.0963 1.1051 1.1056 1.1052 1.4156 1.4161 1.0981 -DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-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 10 4 4 5 3 3 3 7 7 11 3 3 8 3 3 9 4 4 4 15 15 16 1 1 5 6 6 10 2 2 8 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 19 5 6 6 7 11 12 11 12 12 8 13 13 9 14 14 15 16 17 16 17 17 5 10 10 10 18 18 8 9 9 110.5581 120.6553 121.2993 118.0104 112.4195 109.6974 109.8792 108.992 108.9633 106.7206 120.8539 120.2169 118.929 121.1933 119.5368 119.2694 110.8619 110.8869 110.8985 108.2182 107.6322 108.2204 119.5175 119.447 121.0349 120.4927 120.184 119.3226 118.2771 123.308 118.4146 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 19 19 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 3 11 11 11 12 12 12 3 3 13 13 3 3 14 14 1 1 5 5 6 6 18 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 10 10 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 8 9 7 11 12 7 11 12 8 13 8 13 9 14 9 14 15 16 17 15 16 17 15 16 17 1 10 1 10 10 18 10 18 2 9 2 9 2 8 2 179.9433 0.1708 88.6751 -149.8836 -32.8575 -89.1304 32.3108 149.3369 -177.6719 2.5066 0.2043 -179.6172 177.6734 -2.5836 -0.1883 179.5546 -59.7698 179.9962 59.7353 178.3871 58.1531 -62.1079 62.2838 -57.9502 -178.2111 -179.7991 -0.0744 0.0247 179.7494 0.0415 179.7316 -179.7021 -0.0119 -0.1353 179.6486 -179.8602 -0.0763 179.8647 0.0924 0.1719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 147.538 AuxInfo=1/0/N:7,4,6,9,5,3,8,10,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19ClOC3CC3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5;s6;s2s8s9;s4;s4;s5;s6;s7;s7;s7;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.005428 0.000000 3.995032 4.152834 0.000000 5.189137 5.644049 1.491248 0.000000 2.693873 3.670062 1.394929 2.500457 0.000000 4.514506 3.650775 1.394833 2.499451 2.415948 0.000000 5.864679 6.381898 2.507294 1.526615 3.335601 3.334049 0.000000 1.724931 2.403410 2.416003 3.781988 1.394771 2.789723 4.560098 0.000000 4.012427 2.373790 2.415963 3.781349 2.789704 1.394816 4.558932 2.416051 0.000000 2.719574 1.363395 2.789653 4.280900 2.415797 2.415910 5.061911 1.394801 1.394930 0.000000 6.015701 6.101979 2.131740 1.097267 3.347702 2.641526 2.155194 4.505795 4.009116 4.768090 0.000000 5.167384 6.111400 2.131917 1.097161 2.643175 3.347187 2.155281 4.010653 4.505913 4.768977 1.748121 0.000000 2.836218 4.556056 2.153812 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0.000000 6.960960 7.585586 3.513085 2.203691 4.351121 4.363611 1.105618 5.644822 5.660541 6.220094 2.518562 2.516672 4.280440 4.291881 1.790991 0.000000 6.347871 6.396488 2.822952 2.203533 3.824230 3.220559 1.105213 4.844663 4.389910 5.099635 2.544084 3.104922 4.156188 3.099895 1.784013 1.791095 0.000000 4.972133 2.731508 3.456243 4.741773 3.912647 2.180094 5.447464 3.428449 1.098055 2.175778 4.807215 5.549374 5.007986 2.498625 5.752257 6.438858 5.039437 0.000000 3.981029 0.989813 4.728988 6.233160 4.431877 3.939468 6.937787 3.252138 2.539177 1.978967 6.587242 6.808328 5.379950 4.653196 6.912836 8.015074 6.697168 2.367141 0.000000 1.8748399 0.7095722 0.5404333 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 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= 3403 NPrTT= 16889 LenC2= 3199 LenP2D= 11175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.18D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -844.690822101585 -844.739893391337 -0.049071289752 -844.894325043245 -0.154431651908 -844.903400580696 -0.009075537452 -844.924382266556 -0.020981685860 -844.924759428634 -0.000377162077 -844.924800196629 -0.000040767996 -844.924805764249 -0.000005567620 -844.924769340951 0.000036423299 -844.924769280472 0.000000060479 -844.924769430026 -0.000000149555 -844.924769497244 -0.000000067218 -844.924769504646 -0.000000007401 -844.924769504918 -0.000000000273 -844.924769504924 -0.000000000005 -844.924769504927 -0.000000000004 -844.924769505 16 8.424131392054e+02 -3.144632374870e+03 8.800081972682e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 4160749568 MDV= 4128669588 LenX= 4128669588 LenY= 4128653271 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.90462690e-01 -1.07288538e+00 -2.37711371e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.029224230 0.030663173 0.002269552 -0.029534671 0.015029428 0.002934445 0.010846741 0.000868915 -0.005386772 0.008032366 0.002263453 -0.006499880 -0.001342428 0.002942230 0.000602898 -0.002725466 -0.010097704 0.001534923 0.005271379 0.001097818 0.003247080 0.016725805 -0.011092851 -0.000994082 0.013264777 -0.006143354 -0.000741870 0.006208874 -0.008637021 -0.000240023 0.002984210 -0.005159186 -0.002490910 0.001293919 0.005854590 -0.002789008 -0.000008295 0.004957108 -0.000807992 0.005064738 -0.003538646 -0.001090891 -0.002425497 0.004485950 0.003687438 0.007605270 0.001446747 0.000555400 -0.000640629 -0.004926704 0.003933279 -0.004950304 -0.006575175 0.000799690 -0.006446557 -0.013438771 0.001476722 0.030663173 0.009023998 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.934920461424 -844.934968940419 -0.000048478995 -844.934960768971 0.000008171449 -844.934972928036 -0.000012159065 -844.934973246427 -0.000000318390 -844.934973270704 -0.000000024278 -844.934973272291 -0.000000001587 -844.934973272493 -0.000000000202 -844.934973272567 -0.000000000074 -844.934973272563 0.000000000004 -844.934973273 10 8.416804516091e+02 -3.121312712266e+03 8.688411019153e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 4160749568 MDV= 4128669588 LenX= 4128669588 LenY= 4128653271 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -100.696757 -18.802020 -9.981472 -9.963073 -9.921028 -9.919732 -9.916840 -9.915016 -9.905278 -9.889319 -9.175642 -7.001688 -6.987693 -6.987015 -0.981653 -0.805478 -0.762816 -0.715061 -0.673918 -0.657534 -0.586016 -0.563429 -0.526112 -0.503473 -0.444829 -0.429664 -0.404908 -0.388296 -0.382208 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21.398287 20.478872 20.497667 20.498212 2.577392 1.900369 2.213815 1.582873 1.910075 1.737446 1.539759 1.490027 1.712461 1.513585 1.325623 1.450199 1.320786 1.584604 1.173563 1.240771 1.336313 1.530348 1.441192 1.675253 1.594127 1.630540 1.422387 1.564495 2.414490 1.534331 1.768817 1.457696 1.686149 2.642506 1.522519 1.641735 1.404513 1.143701 1.095268 1.335319 1.452644 1.251886 1.253879 1.255056 1.129411 1.796226 1.302514 0.954944 1.114973 1.285318 1.237521 1.222231 1.271969 1.600004 1.367377 1.249046 1.446503 2.009490 2.156907 2.169275 1.899995 1.825793 1.735531 1.729436 1.905960 2.198887 2.545519 1.977577 1.792640 1.800009 1.754350 2.270106 2.752830 2.233167 3.255860 2.474561 2.877123 2.872787 2.567921 2.353201 2.917672 2.492401 2.651823 3.077509 2.948191 2.854432 2.889797 3.127412 3.042589 3.009112 2.838799 2.949125 2.512784 2.721611 2.590882 2.644185 3.311744 2.722026 2.904866 2.690874 2.948270 5.074730 16.518188 16.582438 16.512206 34.865354 57.408276 57.412539 57.407979 57.403390 57.394376 57.380142 57.397095 57.383768 105.845724 561.936546 8.416804516091D+02 PT355.400S Wed May 3 06:56:06 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O C C C C C C C C H H H H H H H H H 0.010276 -0.402365 0.571900 -0.546763 -0.409925 -0.424039 -0.679756 -0.328495 -0.406811 0.433168 0.211805 0.213655 0.263925 0.242793 0.225682 0.220372 0.222925 0.222173 0.359480 0.00000 -9.91973 -9.91684 -9.91502 -9.90528 -9.88932 -9.17564 -7.00169 -6.98769 -6.98701 -0.98165 -0.80548 -0.76282 -0.71506 -0.67392 -0.65753 -0.58602 -0.56343 -0.52611 -0.50347 -0.44483 -0.42966 -0.40491 -0.38830 -0.38221 -0.37915 -0.36838 -0.34162 -0.33497 -0.31127 -0.30421 -0.30022 -0.29874 -0.27994 -0.25884 -0.22503 -0.19849 -0.04818 -0.03378 -0.01228 0.02737 0.08709 0.09391 0.10162 0.10643 0.13100 0.14168 0.14818 0.15871 0.17235 0.17435 0.18140 0.19790 0.20892 0.22601 0.24896 0.26185 0.26482 0.28905 0.29913 0.30996 0.31536 0.33858 0.34515 0.35525 0.36365 0.37480 0.38082 0.39642 0.40153 0.41055 0.42042 0.44155 0.46210 0.48792 0.49573 0.50803 0.52395 0.53732 0.59203 0.62021 0.63335 0.66438 0.67226 0.72058 0.72780 0.73799 0.77551 0.78888 0.84736 0.88171 0.92116 0.93484 0.95620 0.98020 1.02093 1.05328 1.07379 1.07525 1.08984 1.11251 1.11350 1.14517 1.15774 1.30321 1.33146 1.42551 1.71226 5.88508 5.91813 5.91852 8.82782 22.26661 22.50884 22.55997 22.58635 22.63771 22.65531 22.68266 22.77340 41.50989 217.73049 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 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 -100.69676 -18.80202 -9.98147 -9.96307 -9.92103 -9.91973 -9.91684 -9.91502 -9.90528 -9.88932 -9.17564 -7.00169 -6.98769 -6.98701 -0.98165 -0.80548 -0.76282 -0.71506 -0.67392 -0.65753 -0.58602 -0.56343 -0.52611 -0.50347 -0.44483 -0.42966 -0.40491 -0.38830 -0.38221 -0.37915 -0.36838 -0.34162 -0.33497 -0.31127 -0.30421 -0.30022 -0.29874 -0.27994 -0.25884 -0.22503 -0.19849 -0.04818 -0.03378 -0.01228 0.02737 0.08709 0.09391 0.10162 0.10643 0.13100 0.14168 0.14818 0.15871 0.17235 0.17435 0.18140 0.19790 0.20892 0.22601 0.24896 0.26185 0.26482 0.28905 0.29913 0.30996 0.31536 0.33858 0.34515 0.35525 0.36365 0.37480 0.38082 0.39642 0.40153 0.41055 0.42042 0.44155 0.46210 0.48792 0.49573 0.50803 0.52395 0.53732 0.59203 0.62021 0.63335 0.66438 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-0.08331 -0.22880 -0.63019 0.57882 1.00602 0.12826 1.25430 0.29430 0.75572 0.00920 -2.11861 -0.01873 0.10231 0.20087 0.18712 0.01382 -1.02770 2.38436 -1.13090 -2.23510 2.50243 -0.31156 -0.00166 -0.08182 0.00364 -0.09244 -0.07468 0.02517 -0.13075 -0.11599 0.05188 -0.01064 0.02064 0.08482 -0.03767 -0.02156 0.00000 0.00036 0.00014 -0.00023 0.00011 0.00006 0.00005 -0.00006 -0.00001 0.00002 -0.00005 -0.00001 0.00000 -0.00016 0.12861 -0.04270 0.00107 0.04545 -0.00098 -0.07865 0.11415 -0.01905 0.10814 0.14758 0.00869 -0.07188 0.05625 -0.00408 0.03497 -0.02486 0.04269 -0.06421 0.03482 -0.10207 0.05155 0.01090 0.01501 0.00015 -0.01662 -0.00001 0.00001 0.00039 -0.00115 0.03848 0.16717 -0.01722 -0.02152 -0.01926 -0.01640 -0.00612 -0.02644 0.04158 -0.02604 0.02991 0.05774 0.06927 0.01423 -0.04023 0.05255 -0.08102 0.00470 0.01944 0.02410 -0.01671 0.02548 0.04864 0.01229 0.07617 0.03650 -0.00056 -0.01376 -0.00691 0.01797 -0.06541 0.01658 -0.00390 0.01526 0.02988 -0.04658 0.14471 -0.14729 -0.03857 -0.06072 -0.07112 -0.01499 0.11479 0.11130 0.00843 0.40712 -0.18928 0.02970 0.20207 -0.15432 -0.43890 -0.44041 -0.48043 -0.19457 0.14992 0.08761 0.44951 -0.76538 -0.26144 -0.06319 -0.21211 0.02945 0.02798 0.09245 -0.07573 0.08595 -0.00669 -0.02556 -0.64819 0.00014 -0.00028 0.02438 0.00509 -0.00143 -0.00285 -0.00317 -0.00448 0.00560 0.00480 -0.01057 0.00294 -0.03163 0.00108 0.00004 0.00042 -0.00123 0.00113 -0.00065 0.00026 0.00029 0.00079 0.00031 0.00011 0.00120 -0.00033 0.00000 -0.00024 0.00988 -0.01327 -0.00367 0.00918 -0.00711 -0.03044 0.05982 -0.01987 0.05440 0.08363 0.00915 -0.05338 0.03129 -0.01608 0.03140 -0.01990 0.03641 -0.03893 0.00692 -0.09375 0.03192 0.01590 0.02212 0.00057 -0.00451 0.00071 0.00093 0.00237 -0.00047 0.15867 1.31074 -0.21850 -0.34452 -0.04982 -0.02416 0.21190 -0.02040 0.14372 -0.21547 0.27479 0.25759 0.62058 0.09997 -0.38730 0.57253 -0.57250 0.00151 0.07991 0.13400 0.10848 0.09302 0.04811 -0.08135 0.38242 -0.38806 -0.28081 0.05234 0.19392 -0.16218 -0.11568 0.15302 0.13360 0.00507 -0.08547 -0.07965 0.20978 -0.20328 -0.21470 -0.08302 -0.05347 -0.04801 0.15685 -0.64797 -0.03816 -0.35875 0.50830 -0.03515 -0.61333 -0.10026 1.43125 0.85313 0.30012 -0.23767 -0.61886 0.08593 -0.47160 0.33662 -0.06749 0.00183 -0.32792 0.03729 -0.00245 0.85212 0.00312 -0.25194 -0.01599 -0.02223 0.34904 0.00074 0.04541 0.02849 -0.08856 -0.00503 -0.02889 0.02607 0.04950 -0.04310 -0.02573 0.04469 -0.01337 -0.00646 -0.01758 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 H 1S 2S 12 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|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 0.74383 1.22402 0.97465 1.01019 1.09041 0.92293 1.79482 1.79019 1.80242 0.22781 0.22828 0.22785 0.82368 0.76390 0.91369 0.80093 0.71594 0.97587 1.13232 0.85942 0.95115 0.89604 1.04968 1.09131 1.31077 0.31343 0.28615 0.52065 1.17441 0.81404 0.75669 0.38491 0.90141 0.90451 0.77282 -0.15897 -0.26965 0.19603 1.17426 0.81424 0.72196 0.68331 0.85873 0.93294 0.88121 0.10594 0.23047 0.12931 1.17437 0.81401 0.75066 0.54091 0.89441 0.94564 0.77937 0.05059 0.20562 0.23719 1.17439 0.81407 0.75197 0.54336 0.91298 0.92793 0.77116 0.13105 0.12063 0.24766 1.17428 0.81438 0.72737 0.67812 0.90586 0.92273 0.86715 0.20161 0.23565 0.14194 1.17443 0.81396 0.73942 0.69374 0.87828 0.81735 0.85919 0.06491 -0.04092 0.25983 1.17433 0.81415 0.74594 0.52360 0.91164 0.91081 0.81032 0.06815 0.12099 0.27504 1.17442 0.81401 0.77198 0.29471 0.77254 0.94019 0.82669 0.01537 -0.16263 0.18770 0.51353 0.27740 0.51357 0.27432 0.51169 0.22976 0.51538 0.24918 0.51050 0.26515 0.51112 0.27083 0.51064 0.26851 0.51271 0.26701 0.48395 0.15666 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O C C C C C C C C H H H H H H H H H -0.031418 -0.410900 0.523805 -0.532380 -0.392760 -0.395202 -0.669079 -0.260186 -0.354988 0.365016 0.209070 0.212112 0.258552 0.235436 0.224354 0.218046 0.220845 0.220285 0.359392 0.00000 8.40371649e-01 -1.15780619e+00 -1.70671356e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1360 -2.9428 -0.0434 3.6366 -65.2364 -58.6506 -69.4129 8.9562 -1.1898 -1.2993 -0.8031 5.7827 -4.9796 8.9562 -1.1898 -1.2993 39.7733 -58.5576 -2.7122 -2.3917 -38.2802 -2.3495 8.6635 -11.9925 0.0803 2.8669 -1796.2320 -672.0319 -150.0367 150.4846 -15.0152 117.0757 -9.8287 -3.0002 -4.5309 -364.1441 -332.7074 -150.0241 -10.1481 -10.9932 28.1296 0 -844.9349733 5.383E-9 2.682E-4 -0.5971072,4.2992865,-3.7021793,6.658687,-0.8845592,-0.9659754 C01 [X(C8H9Cl1O1)] 0.8403716 -1.1578062 -0.0170671 @ -0.000270294 0.000296764 0.000011038 0.000397866 -0.000303628 -0.000051981 0.000031806 -0.000525071 0.000153270 -0.000234292 -0.000064446 -0.000172985 -0.000250605 0.000703694 0.000002836 0.000414620 0.000155468 -0.000133781 0.000050384 0.000036320 0.000138774 0.000505359 -0.000997532 -0.000025543 -0.000285671 -0.000127099 0.000020641 -0.000706878 0.000678094 0.000077022 0.000011013 0.000116371 0.000036696 0.000078576 -0.000081347 -0.000035287 0.000027208 -0.000173453 0.000018691 -0.000039289 0.000026065 0.000027747 0.000053864 -0.000044734 -0.000034765 -0.000065232 -0.000003003 0.000056314 0.000021212 0.000064282 -0.000043006 0.000174070 -0.000013367 -0.000024382 0.000086282 0.000256622 -0.000021299 147.538 AuxInfo=1/0/N:7,4,6,9,5,3,8,10,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19ClOC3CC3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5;s6;s2s8s9;s4;s4;s5;s6;s7;s7;s7;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000029355 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H9ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 147.538 0 1 AuxInfo=1/0/N:7,4,6,9,5,3,8,10,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19ClOC3CC3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5;s6;s2s8s9;s4;s4;s5;s6;s7;s7;s7;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23331.inp" -scrdir="/scratch/" chk=000029355-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 000029355 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 12 12 12 12 12 12 12 12 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 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 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 (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| 0.001018 0.000265 0.099642 0.038701 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.665707e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 565.8561791108 126 288 126 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:7,4,6,9,5,3,8,10,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19ClOC3CC3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5;s6;s2s8s9;s4;s4;s5;s6;s7;s7;s7;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.991349 0.000000 4.121341 4.263210 0.000000 5.337513 5.784725 1.522384 0.000000 2.789578 3.716087 1.418535 2.555795 0.000000 4.619865 3.756465 1.417484 2.563020 2.431075 0.000000 5.997338 6.504219 2.555458 1.552418 3.394153 3.406027 0.000000 1.814293 2.417801 2.456516 3.851285 1.405924 2.805614 4.619883 0.000000 4.107501 2.479281 2.463735 3.862898 2.814604 1.410541 4.634944 2.432512 0.000000 2.796601 1.400961 2.863266 4.385051 2.456182 2.453985 5.152386 1.415629 1.416084 0.000000 6.181208 6.269918 2.163117 1.106975 3.410785 2.710406 2.180346 4.587289 4.099927 4.884306 0.000000 5.316826 6.248684 2.165202 1.106655 2.704304 3.415004 2.179736 4.088641 4.596122 4.882224 1.776227 0.000000 2.896873 4.577473 2.185579 2.770429 1.095559 3.431932 3.476814 2.160327 3.909960 3.438446 3.749755 2.517233 0.000000 5.716104 4.643348 2.177905 2.771099 3.428295 1.096289 3.487267 3.901846 2.168769 3.440946 2.514899 3.746753 4.345678 0.000000 5.503076 6.372688 2.822615 2.202994 3.204720 3.832940 1.105114 4.370541 4.856041 5.094848 3.105093 2.544045 3.082807 4.164662 0.000000 6.960961 7.585586 3.513085 2.203691 4.351122 4.363612 1.105618 5.644822 5.660542 6.220095 2.518563 2.516672 4.280440 4.291881 1.790991 0.000000 6.347871 6.396488 2.822951 2.203534 3.824230 3.220559 1.105213 4.844663 4.389910 5.099636 2.544084 3.104922 4.156188 3.099895 1.784013 1.791096 0.000000 4.972134 2.731508 3.456244 4.741774 3.912647 2.180094 5.447465 3.428449 1.098056 2.175778 4.807214 5.549374 5.007986 2.498625 5.752257 6.438858 5.039437 0.000000 3.981029 0.989812 4.728988 6.233160 4.431877 3.939468 6.937788 3.252138 2.539178 1.978967 6.587242 6.808328 5.379950 4.653196 6.912836 8.015075 6.697168 2.367142 0.000000 C8H9ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:7,4,6,9,5,3,8,10,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19ClOC3CC3C3CC3C3C3HHHHHHHHH/rB:;;s3;s3;s3;s4;s1s5;s6;s2s8s9;s4;s4;s5;s6;s7;s7;s7;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; 1.8748397 0.7095721 0.5404333 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= 3403 NPrTT= 16889 LenC2= 3199 LenP2D= 11175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.18D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -844.725107762372 -844.764169731292 -0.039061968920 -844.905280917433 -0.141111186141 -844.907927863229 -0.002646945796 -844.934463244465 -0.026535381236 -844.934874652088 -0.000411407623 -844.934927801036 -0.000053148948 -844.934938219737 -0.000010418701 -844.934988923105 -0.000050703369 -844.934988798483 0.000000124622 -844.934988991426 -0.000000192943 -844.934989090635 -0.000000099209 -844.934989101874 -0.000000011239 -844.934989101906 -0.000000000032 -844.934989101972 -0.000000000066 -844.934989101950 0.000000000022 -844.934989102 16 8.416804613740e+02 -3.121312670161e+03 8.688410405746e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33057776. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.81D-15 1.67D-09 XBig12= 2.54D+02 8.45D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.81D-15 1.67D-09 XBig12= 6.96D+01 1.55D+00. 57 vectors produced by pass 2 Test12= 5.81D-15 1.67D-09 XBig12= 3.51D-01 9.44D-02. 57 vectors produced by pass 3 Test12= 5.81D-15 1.67D-09 XBig12= 2.30D-04 2.19D-03. 36 vectors produced by pass 4 Test12= 5.81D-15 1.67D-09 XBig12= 2.86D-08 2.20D-05. 4 vectors produced by pass 5 Test12= 5.81D-15 1.67D-09 XBig12= 3.69D-12 3.07D-07. 1 vectors produced by pass 6 Test12= 5.81D-15 1.67D-09 XBig12= 8.82D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 269 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.062 -2.043 107.368 5.886 2.242 51.894 244.120 -12.037 210.787 19.871 7.268 77.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT502S Wed May 3 06:58:55 2017 -100.69676 -18.80202 -9.98147 -9.96307 -9.92103 -9.91972 -9.91683 -9.91501 -9.90528 -9.88933 -9.17565 -7.00169 -6.98770 -6.98702 -0.98165 -0.80548 -0.76282 -0.71506 -0.67392 -0.65753 -0.58602 -0.56343 -0.52611 -0.50347 -0.44483 -0.42966 -0.40491 -0.38830 -0.38221 -0.37915 -0.36839 -0.34162 -0.33497 -0.31127 -0.30421 -0.30022 -0.29874 -0.27994 -0.25885 -0.22503 -0.19849 -0.04818 -0.03378 -0.01227 0.02738 0.08709 0.09391 0.10163 0.10643 0.13100 0.14169 0.14818 0.15872 0.17235 0.17434 0.18140 0.19790 0.20893 0.22600 0.24896 0.26186 0.26482 0.28905 0.29913 0.30996 0.31537 0.33859 0.34515 0.35524 0.36364 0.37479 0.38085 0.39645 0.40155 0.41055 0.42042 0.44156 0.46211 0.48794 0.49573 0.50803 0.52392 0.53729 0.59201 0.62022 0.63332 0.66432 0.67226 0.72056 0.72777 0.73798 0.77549 0.78880 0.84737 0.88172 0.92117 0.93481 0.95620 0.98019 1.02094 1.05328 1.07382 1.07526 1.08985 1.11251 1.11350 1.14519 1.15775 1.30323 1.33146 1.42551 1.71225 5.88510 5.91813 5.91841 8.82781 22.26662 22.50884 22.55997 22.58634 22.63771 22.65530 22.68267 22.77341 41.50989 217.73048 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O C C C C C C C C H H H H H H H H H -0.031440 -0.410890 0.523940 -0.532461 -0.392698 -0.395257 -0.669114 -0.260210 -0.354947 0.364918 0.209080 0.212123 0.258517 0.235468 0.224357 0.218058 0.220856 0.220303 0.359397 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O C C C C C C C C -0.031440 -0.051493 0.523940 -0.111258 -0.134180 -0.159790 -0.005843 -0.260210 -0.134644 0.364918 0.00000 -9.88046169e-01 1.03484322e+00 -1.10734464e-02 1.34061885e+02 -2.04276668e+00 1.07368495e+02 5.88570239e+00 2.24205293e+00 5.18938253e+01 -9.5439 -2.8316 0.0016 0.0023 0.0029 2.4410 25.4658 98.1111 150.9045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2010 98.1019 150.9032 188.6346 225.7420 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