Gaussian 09 GINC-KIMIK2025 CBGUSER 000222228 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 207.61309999999992 0 1 AuxInfo=1/0/N:10,11,8,9,6,12,5,7,13,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.1/rA:22ClSOO1C3C3CC3C3CC3C3C3HHHHHHHHH/rB:;;;;s5;s2s5;s5;s6;s6;s8;s1s9s11;s3s4s7;s7;s8;s9;s10;s10;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16590.inp" -scrdir="/scratch/" chk=000222228.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000222228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 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 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 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 7 21 13 22 13 6 7 8 9 10 13 14 11 15 12 16 17 18 19 12 20 1.726 1.8209 1.3527 1.373 0.9971 1.2074 1.415 1.495 1.4054 1.4045 1.4927 1.5073 1.1294 1.3945 1.097 1.3931 1.0903 1.0991 1.1029 1.1003 1.3962 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 6 6 7 5 5 9 2 2 2 5 5 13 5 5 11 6 6 12 6 6 6 17 17 18 8 8 12 1 1 9 3 3 4 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 21 22 7 8 8 9 10 10 5 13 14 13 14 14 11 15 15 12 16 16 17 18 19 18 19 19 12 20 20 9 11 11 4 7 7 98.8942 112.8219 119.9907 119.6247 120.3693 119.3892 121.722 118.8836 110.1172 104.6855 106.6845 114.8657 111.0311 108.9775 121.0806 120.0555 118.8627 119.4609 120.3107 120.2283 112.7533 110.75 112.2939 106.729 106.6065 107.3698 118.3978 120.7307 120.8715 118.9673 118.9863 122.0464 120.5405 109.1508 130.2975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 22 22 7 7 8 8 6 6 6 8 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 2 2 5 5 14 14 5 5 15 15 6 6 16 16 8 8 20 20 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 7 7 7 13 13 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 5 13 14 4 7 9 10 9 10 2 13 14 2 13 14 11 15 11 15 12 16 12 16 17 18 19 17 18 19 3 4 3 4 3 4 12 20 12 20 1 11 1 11 1 9 1 9 51.1824 -72.7995 171.7644 -1.3947 177.5068 -178.7544 0.4055 -0.1735 178.9865 93.8476 -148.2914 -24.0835 -84.7227 33.1383 157.3463 0.2683 179.8618 178.8438 -1.5627 0.005 179.8911 -179.1789 0.7071 167.6907 -72.7922 47.2326 -13.1452 106.3719 -133.6033 -113.4172 65.3423 125.6959 -55.5446 0.4101 179.1695 -0.1873 179.7699 -179.7856 0.1717 -179.9553 0.0763 0.1586 -179.8099 -179.9546 0.0138 0.0882 -179.9434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 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 22 22 22 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= 26863 LenC2= 4955 LenP2D= 16504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.12D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00250 0.00493 0.00891 0.01512 0.01570 0.01971 0.02021 0.02076 0.02100 0.02103 0.02151 0.02152 0.02164 0.04416 0.04556 0.06543 0.07181 0.07290 0.09154 0.13608 0.15911 0.15929 0.15999 0.16001 0.16040 0.16103 0.16355 0.16913 0.19186 0.20770 0.22390 0.23807 0.24605 0.24858 0.24996 0.25294 0.25374 0.26394 0.29856 0.30655 0.31751 0.32646 0.33321 0.33388 0.33645 0.33896 0.34020 0.34807 0.34871 0.38843 0.42195 0.42936 0.45692 0.45927 0.46840 0.46867 0.48529 0.51674 0.98662 RFO step: Lambda=-8.92738785D-08. 1 2 3 0.00196426 0.00000349 0.00000000 0.00000236 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.44819 3.65986 2.61826 2.64316 1.88299 2.36535 2.70606 2.86596 2.68164 2.67618 2.86915 2.87412 2.07711 2.66664 2.06761 2.65862 2.06796 2.08314 2.09033 2.09224 2.65565 2.06621 1.65026 1.90816 2.07696 2.08740 2.11854 2.07470 2.12696 2.08143 1.95833 1.86167 1.77621 2.02708 1.94166 1.87993 2.11676 2.08647 2.07995 2.09639 2.09251 2.09429 1.93623 1.94055 1.95243 1.88283 1.87416 1.87435 2.06424 2.10993 2.10901 2.07537 2.08097 2.12685 2.13070 1.92281 2.22952 1.02055 -1.21767 3.09759 -0.02237 3.10180 -3.12286 0.00424 -0.00634 3.12075 1.49453 -2.64099 -0.48244 -1.62152 0.52614 2.68469 0.00654 -3.13655 3.12244 -0.02065 0.00191 3.14155 -3.12557 0.01407 -3.06331 -0.96797 1.12756 0.06373 2.15908 -2.02858 -1.87747 1.24545 2.20836 -0.95191 0.01812 3.14105 -0.00212 3.13917 3.14097 -0.00093 3.14124 0.00257 0.00160 -3.13707 -3.14115 -0.00248 0.00075 3.13942 0.00001 0.00010 -0.00003 -0.00007 -0.00003 -0.00011 0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00002 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 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 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 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 0.00034 0.00071 -0.00021 -0.00005 -0.00006 -0.00007 0.00005 -0.00021 0.00005 0.00004 -0.00006 -0.00022 -0.00001 0.00003 0.00000 -0.00007 -0.00007 -0.00001 0.00004 -0.00002 -0.00007 -0.00005 -0.00010 0.00006 0.00013 -0.00001 -0.00013 0.00005 -0.00006 0.00001 -0.00037 -0.00067 -0.00016 0.00073 0.00019 0.00014 0.00002 -0.00013 0.00011 -0.00018 0.00014 0.00005 0.00014 -0.00007 0.00015 -0.00011 -0.00012 -0.00001 -0.00015 0.00012 0.00003 -0.00011 -0.00016 0.00027 -0.00002 -0.00017 0.00018 -0.00125 -0.00143 -0.00128 -0.00047 -0.00078 0.00008 -0.00008 0.00014 -0.00002 -0.00002 -0.00066 0.00028 -0.00008 -0.00072 0.00021 -0.00011 -0.00020 -0.00004 -0.00013 -0.00010 -0.00005 0.00006 0.00011 -0.00023 -0.00032 -0.00028 -0.00039 -0.00049 -0.00044 0.00354 0.00321 0.00404 0.00372 0.00313 0.00280 0.00002 0.00003 0.00011 0.00012 0.00004 0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00012 0.00027 0.00008 -0.00004 -0.00001 -0.00004 0.00002 -0.00001 0.00002 -0.00003 -0.00005 0.00015 -0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00004 0.00001 0.00001 0.00005 0.00002 -0.00005 0.00014 -0.00002 -0.00003 0.00005 0.00000 0.00005 -0.00004 -0.00001 -0.00014 0.00001 0.00016 0.00003 -0.00008 0.00000 0.00004 -0.00004 0.00008 -0.00008 -0.00001 -0.00001 0.00002 0.00005 0.00000 -0.00002 -0.00004 0.00007 -0.00004 -0.00003 0.00006 0.00006 -0.00012 0.00009 -0.00009 0.00001 -0.00059 -0.00069 -0.00056 -0.00009 -0.00015 -0.00019 0.00005 -0.00005 0.00018 -0.00027 -0.00034 -0.00030 -0.00041 -0.00048 -0.00044 -0.00002 -0.00001 0.00012 0.00013 0.00009 0.00008 -0.00014 -0.00015 -0.00102 -0.00102 -0.00103 -0.00079 -0.00078 -0.00079 0.00084 0.00077 0.00084 0.00078 0.00075 0.00069 0.00005 -0.00004 0.00005 -0.00004 -0.00005 -0.00006 -0.00003 -0.00004 -0.00003 -0.00002 0.00006 0.00007 0.00022 0.00098 -0.00013 -0.00009 -0.00007 -0.00011 0.00007 -0.00022 0.00007 0.00001 -0.00011 -0.00006 -0.00005 0.00001 -0.00001 -0.00004 -0.00003 0.00002 0.00004 -0.00001 -0.00001 -0.00003 -0.00016 0.00020 0.00012 -0.00003 -0.00008 0.00004 -0.00001 -0.00004 -0.00037 -0.00081 -0.00014 0.00089 0.00022 0.00006 0.00002 -0.00009 0.00007 -0.00010 0.00006 0.00004 0.00014 -0.00006 0.00020 -0.00011 -0.00014 -0.00005 -0.00008 0.00008 0.00000 -0.00005 -0.00010 0.00015 0.00007 -0.00026 0.00018 -0.00184 -0.00211 -0.00184 -0.00057 -0.00093 -0.00011 -0.00004 0.00009 0.00016 -0.00029 -0.00100 -0.00002 -0.00050 -0.00121 -0.00023 -0.00013 -0.00021 0.00008 0.00000 -0.00001 0.00002 -0.00008 -0.00005 -0.00125 -0.00134 -0.00131 -0.00118 -0.00127 -0.00123 0.00437 0.00398 0.00489 0.00450 0.00388 0.00349 0.00008 -0.00001 0.00016 0.00008 0.00000 -0.00004 -0.00004 -0.00008 -0.00003 0.00001 0.00005 0.00009 3.44841 3.66084 2.61813 2.64307 1.88292 2.36523 2.70612 2.86573 2.68171 2.67620 2.86904 2.87406 2.07707 2.66664 2.06760 2.65857 2.06793 2.08316 2.09037 2.09223 2.65564 2.06618 1.65011 1.90836 2.07708 2.08737 2.11846 2.07475 2.12696 2.08140 1.95795 1.86087 1.77606 2.02797 1.94188 1.87999 2.11678 2.08638 2.08003 2.09629 2.09257 2.09433 1.93636 1.94050 1.95263 1.88272 1.87403 1.87431 2.06417 2.11002 2.10900 2.07532 2.08086 2.12700 2.13077 1.92256 2.22970 1.01871 -1.21978 3.09575 -0.02294 3.10086 -3.12297 0.00420 -0.00625 3.12092 1.49424 -2.64199 -0.48247 -1.62202 0.52493 2.68446 0.00641 -3.13676 3.12252 -0.02065 0.00190 3.14158 -3.12565 0.01403 -3.06456 -0.96931 1.12625 0.06255 2.15781 -2.02982 -1.87310 1.24943 2.21324 -0.94741 0.02201 -3.13865 -0.00204 3.13916 3.14113 -0.00086 3.14124 0.00252 0.00156 -3.13715 -3.14118 -0.00247 0.00080 3.13951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000022 0.009326 0.001964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.721744e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 7 21 13 22 13 6 7 8 9 10 13 14 11 15 12 16 17 18 19 12 20 1.8247 1.9367 1.3855 1.3987 0.9964 1.2517 1.432 1.5166 1.4191 1.4162 1.5183 1.5209 1.0992 1.4111 1.0941 1.4069 1.0943 1.1023 1.1062 1.1072 1.4053 1.0934 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 13 6 6 7 5 5 9 2 2 2 5 5 13 5 5 11 6 6 12 6 6 6 17 17 18 8 8 12 1 1 9 3 3 4 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 21 22 7 8 8 9 10 10 5 13 14 13 14 14 11 15 15 12 16 16 17 18 19 18 19 19 12 20 20 9 11 11 4 7 7 94.553 109.3294 119.001 119.5994 121.3835 118.8718 121.8659 119.2572 112.2038 106.6659 101.7693 116.1429 111.2492 107.7122 121.2815 119.5458 119.1726 120.1142 119.8918 119.994 110.9376 111.1854 111.8662 107.8785 107.3816 107.3926 118.2725 120.8903 120.8372 118.9097 119.2306 121.8595 122.08 110.169 127.7422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 22 22 7 7 8 8 6 6 6 8 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 2 2 5 5 14 14 5 5 15 15 6 6 16 16 8 8 20 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 7 7 7 13 13 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 5 13 14 4 7 9 10 9 10 2 13 14 2 13 14 11 15 11 15 12 16 12 16 17 18 19 17 18 19 3 4 3 4 3 4 12 20 12 20 1 11 1 11 1 9 1 58.473 -69.7673 177.4791 -1.282 177.7198 -178.9266 0.2428 -0.3633 178.8061 85.6302 -151.3177 -27.642 -92.9064 30.1456 153.8213 0.3747 -179.7111 178.9028 -1.1831 0.1093 179.9977 -179.0821 0.8063 -175.5148 -55.4603 64.6044 3.6515 123.706 -116.2293 -107.5713 71.3591 126.5294 -54.5402 1.0385 -180.0311 -0.1214 179.8609 179.9641 -0.0535 179.98 0.1472 0.0917 -179.7411 -179.9745 -0.1422 0.0431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.61309999999992 AuxInfo=1/0/N:10,11,8,9,6,12,5,7,13,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.1/rA:22ClSOO1C3C3CC3C3CC3C3C3HHHHHHHHH/rB:;;;;s5;s2s5;s5;s6;s6;s8;s1s9s11;s3s4s7;s7;s8;s9;s10;s10;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.826919 0.000000 7.743906 3.529061 0.000000 6.932400 3.187295 2.242220 0.000000 4.510110 2.724630 3.502090 3.127703 0.000000 3.999285 3.564781 4.494505 4.511733 1.414957 0.000000 6.004940 1.820943 2.348404 2.466542 1.495029 2.520321 0.000000 3.984178 3.468717 4.116505 2.985042 1.405421 2.437892 2.516918 0.000000 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0.60094 -0.25246 -0.00727 -0.14501 0.03878 -0.06169 -0.00177 -0.38188 0.20198 0.20664 0.28640 0.23581 0.08734 -0.20331 -0.07474 0.14886 -0.31886 0.08369 -0.12877 -0.31944 -0.09315 0.13083 -0.36715 -0.18852 0.08623 0.12087 -0.17259 -0.18246 -0.04551 0.07024 -0.01183 -0.06867 -0.14963 0.06781 -0.13621 -0.08506 0.00917 -0.01912 0.01356 -0.04424 -0.19419 -0.33081 0.22598 0.50097 0.97252 1.09256 0.40120 0.86895 0.74732 0.19448 0.41419 -0.35131 0.19760 0.32171 -0.50230 0.11935 0.13159 -0.65987 0.04715 0.14771 -0.13372 0.20855 0.04719 0.46386 -0.18856 0.15547 0.08012 0.36355 -0.31913 -0.01307 0.03687 0.04051 0.00009 -0.00003 0.00039 -0.06370 -0.00741 -0.00849 0.02815 0.02324 0.00326 -0.07250 0.02031 -0.02816 0.00693 0.00846 -0.00437 -0.00007 -0.01223 -0.00182 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 0.74381 1.22405 0.97429 1.01001 1.08666 0.92392 1.78452 1.80233 1.80221 0.22818 0.22697 0.22764 0.69830 0.92247 0.91363 0.55201 0.92631 0.96439 0.74102 1.22740 0.97679 1.00913 1.07296 0.87551 1.80839 1.79717 1.79227 0.20967 0.21053 0.21263 0.82545 0.69485 0.61321 0.87767 0.56325 0.42949 1.13232 0.85942 0.95261 0.87402 1.13116 1.21362 1.11867 0.36154 0.42609 0.33970 1.13244 0.85923 0.97281 0.83287 1.15631 1.07652 1.18268 0.39563 0.18898 0.40815 1.17432 0.81388 0.74988 0.36112 0.87757 0.92822 0.80783 -0.16717 -0.18816 0.22503 1.17438 0.81388 0.75912 0.38436 0.92104 0.91050 0.76010 -0.13187 -0.11080 0.19435 1.17422 0.81397 0.70139 0.89852 0.89965 0.93710 0.82970 0.13217 0.33722 0.13162 1.17434 0.81398 0.75174 0.55019 0.94209 0.93767 0.75329 0.07214 0.10257 0.23521 1.17433 0.81398 0.75023 0.52498 0.93406 0.91768 0.78767 0.14344 0.11157 0.23454 1.17414 0.81428 0.72250 0.73547 0.93972 0.88315 0.93160 0.25676 0.15664 0.22202 1.17434 0.81405 0.75036 0.51987 0.91731 0.93966 0.77981 -0.01201 0.13770 0.22801 1.17439 0.81394 0.75572 0.61130 0.80331 0.96180 0.83163 -0.06186 0.00839 0.25092 1.17459 0.81385 0.80690 0.17394 0.80850 0.87628 0.77843 0.12893 0.07081 0.09718 0.49552 0.17141 0.50889 0.20538 0.51466 0.22188 0.51273 0.24706 0.50678 0.24019 0.51249 0.26178 0.51384 0.22747 0.50549 0.37028 0.46923 0.14792 -0.7986 -1.2754 -0.9356 1.7719 -94.5388 -86.7459 -89.1061 -2.6864 5.8292 1.5447 -4.4085 3.3844 1.0241 -2.6864 5.8292 1.5447 -57.5266 1.8295 -52.5696 14.7591 -2.9494 -47.0528 -26.2719 14.7878 -12.0192 -1.9364 -3236.4391 -832.7864 -461.9721 -197.6376 99.4764 -114.6011 53.8713 -6.5707 51.0532 -714.3031 -567.8634 -238.4672 6.3634 -21.4384 -76.8650 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.61309999999992 AuxInfo=1/0/N:10,11,8,9,6,12,5,7,13,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.1/rA:22ClSOO1C3C3CC3C3CC3C3C3HHHHHHHHH/rB:;;;;s5;s2s5;s5;s6;s6;s8;s1s9s11;s3s4s7;s7;s8;s9;s10;s10;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.095189 0.000000 7.966737 3.630895 0.000000 7.108198 3.365709 2.320068 0.000000 4.638388 2.875914 3.583530 3.162852 0.000000 4.118590 3.619574 4.596127 4.569515 1.431983 0.000000 6.154711 1.936713 2.395099 2.492083 1.516598 2.540961 0.000000 4.102166 3.718622 4.204261 3.028799 1.419061 2.464086 2.560337 0.000000 2.791222 4.832250 5.825827 5.526034 2.452450 1.416174 3.836061 2.816722 0.000000 5.314756 3.746379 4.812867 5.375852 2.579029 1.518287 2.969058 3.870085 2.532280 0.000000 2.794429 4.915357 5.529551 4.352691 2.466687 2.859359 3.860799 1.411124 2.457922 4.377201 0.000000 1.824703 5.353309 6.197446 5.423127 2.813720 2.446246 4.330114 2.417599 1.406879 3.829127 1.405309 0.000000 6.978563 2.784525 1.398698 1.251688 2.577967 3.838375 1.520918 3.005158 4.991277 4.389892 4.394290 5.196458 0.000000 6.629287 2.414005 2.352748 3.319790 2.171759 2.674492 1.099160 3.433375 4.070336 2.551580 4.612928 4.837082 2.130387 0.000000 4.960770 3.796168 3.956345 2.271718 2.177645 3.454512 2.769789 1.094133 3.910854 4.752958 2.166466 3.409091 2.673996 3.771130 0.000000 2.909490 5.606086 6.683584 6.571150 3.448232 2.178934 4.717186 3.910941 1.094317 2.729624 3.442711 2.171666 5.954283 4.777129 5.005058 0.000000 5.205145 4.710122 5.882056 6.431697 3.486389 2.171761 4.056556 4.634541 2.613459 1.102348 4.864623 4.017730 5.475776 3.641121 5.608414 2.344737 0.000000 6.024661 3.069575 4.820825 5.354291 2.875913 2.177759 2.878472 4.213347 3.289003 1.106152 4.888218 4.492504 4.365811 2.470041 4.973008 3.536331 1.785338 0.000000 5.983552 4.090886 4.333826 5.342226 2.946352 2.187044 3.013122 4.274743 3.253210 1.107168 4.913320 4.477532 4.228361 2.272601 5.054846 3.462321 1.780504 1.783693 0.000000 2.930629 5.723172 6.211198 4.753051 3.459391 3.952730 4.743043 2.184266 3.447926 5.470466 1.093390 2.178456 5.043668 5.571314 2.505850 4.342601 5.934261 5.962077 5.989315 0.000000 6.711663 1.385524 4.154334 3.023362 2.952034 3.942468 2.469120 3.246876 4.897743 4.521837 4.369295 5.059596 2.967040 3.345436 3.097797 5.792132 5.437933 4.011173 5.006892 4.981188 0.000000 8.614819 4.368644 0.996436 2.396416 4.378923 5.484294 3.268112 4.774109 6.648599 5.791037 6.083386 6.885159 1.967707 3.343176 4.332553 7.545634 6.856924 5.808378 5.302267 6.637706 4.720829 0.000000 1.1097079 0.3132660 0.2832191 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= 159 159 159 159 159 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 26863 LenC2= 4932 LenP2D= 16339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.67D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1355.84003411287 -1355.83755411935 0.002479993523 -1356.02355735830 -0.186003238951 -1356.00617079540 0.017386562903 -1356.11175637258 -0.105585577175 -1356.11400536787 -0.002248995295 -1356.11444387310 -0.000438505226 -1356.11457533163 -0.000131458534 -1356.11457972558 -0.000004393952 -1356.11446952251 0.000110203071 -1356.11446967150 -0.000000148992 -1356.11446964155 0.000000029951 -1356.11446989032 -0.000000248772 -1356.11446990327 -0.000000012941 -1356.11446990418 -0.000000000916 -1356.11446990430 -0.000000000114 -1356.11446990430 -0.000000000008 -1356.11446990431 -0.000000000003 -1356.11446990 18 1.352222880348e+03 -5.122697882862e+03 1.453980023373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.14177210e-01 -5.01776480e-01 -3.68084313e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 16 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.044680663 0.011591834 0.001376116 -0.022841951 -0.026395375 0.037108740 -0.012526018 -0.020809125 -0.018581580 -0.002908662 0.068914100 0.014390739 0.004930211 0.000596400 -0.006759081 0.003169369 -0.002463905 -0.001827954 0.005087556 -0.009122603 -0.019932712 -0.007376715 0.010492352 -0.000656872 -0.001621162 -0.003637370 0.000116168 -0.002751725 -0.013053530 0.001414108 0.000085864 0.005976658 0.000377073 -0.020932869 -0.003527955 -0.000307502 0.003087645 -0.048344636 -0.018147293 -0.001260930 0.018488090 0.008630913 0.000973010 -0.001784537 -0.000057061 0.001746137 -0.001888456 -0.000164499 0.003418118 0.000563551 -0.000405603 -0.003143126 -0.001038211 0.002058758 -0.002125675 -0.002174164 -0.001980720 0.001457568 0.002387931 -0.000023336 0.005934605 0.013509513 -0.000246179 0.002918088 0.001719438 0.003617777 0.068914100 0.015308488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1356.13241933223 -1356.13247287141 -0.000053539176 -1356.13247255055 0.000000320853 -1356.13247315194 -0.000000601389 -1356.13247330128 -0.000000149334 -1356.13247332337 -0.000000022092 -1356.13247332485 -0.000000001482 -1356.13247332491 -0.000000000060 -1356.13247332493 -0.000000000025 -1356.13247332 9 1.351354604053e+03 -5.077976523528e+03 1.432136120798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706359 -88.100556 -18.828789 -18.784942 -10.059493 -9.973775 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495.132360 561.920969 1.351354604053D+03 PT1569.200S 2017-11-30T23:22:28.000+01:00 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 Cl S O O C C C C C C C C C H H H H H H H H H -0.011712 0.062595 -0.409142 -0.205614 0.417482 0.324956 -0.855556 -0.333204 -0.392479 -0.836294 -0.249096 -0.149536 0.270596 0.333069 0.285724 0.263458 0.240208 0.253032 0.225729 0.258694 0.124238 0.382851 0.00000 -9.97378 -9.97364 -9.93994 -9.93940 -9.92496 -9.92480 -9.92184 -9.90711 -9.18538 -7.70213 -7.01109 -6.99748 -6.99705 -5.72548 -5.72101 -5.71054 -1.03533 -0.95497 -0.81935 -0.78469 -0.74627 -0.71661 -0.67703 -0.65026 -0.63681 -0.57804 -0.55702 -0.52572 -0.48033 -0.46985 -0.43548 -0.42829 -0.42262 -0.40947 -0.39700 -0.38703 -0.38492 -0.36447 -0.36286 -0.35450 -0.34977 -0.33467 -0.32468 -0.31704 -0.29243 -0.28563 -0.27206 -0.25389 -0.23978 -0.22910 -0.21660 -0.09121 -0.05667 -0.05307 -0.01820 -0.00641 0.01119 0.03218 0.07651 0.08621 0.10233 0.10615 0.12424 0.13168 0.14016 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82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70636 -88.10056 -18.82879 -18.78494 -10.05949 -9.97378 -9.97364 -9.93994 -9.93940 -9.92496 -9.92480 -9.92184 -9.90711 -9.18538 -7.70213 -7.01109 -6.99748 -6.99705 -5.72548 -5.72101 -5.71054 -1.03533 -0.95497 -0.81935 -0.78469 -0.74627 -0.71661 -0.67703 -0.65026 -0.63681 -0.57804 -0.55702 -0.52572 -0.48033 -0.46985 -0.43548 -0.42829 -0.42262 -0.40947 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-0.00884 0.03271 0.02529 0.00596 -0.06917 0.02343 -0.02585 0.00417 -0.00699 -0.00841 -0.00124 -0.00853 -0.00211 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 0.74383 1.22402 0.97460 1.01037 1.08802 0.92791 1.78304 1.80214 1.80236 0.22883 0.22733 0.22791 0.67252 0.91584 0.91216 0.58841 0.94732 0.98043 0.74106 1.22733 0.97774 1.00870 1.07952 0.88569 1.80898 1.79571 1.79057 0.20989 0.21094 0.21315 0.82821 0.67168 0.58665 0.92386 0.56965 0.45766 1.13239 0.85935 0.95711 0.88716 1.12182 1.19371 1.12506 0.35484 0.41813 0.35687 1.13254 0.85915 0.97635 0.85821 1.16163 1.04768 1.16619 0.41142 0.20700 0.41674 1.17437 0.81392 0.74952 0.40395 0.86762 0.92058 0.80069 -0.17468 -0.19129 0.21676 1.17443 0.81391 0.75818 0.41442 0.91030 0.90187 0.75326 -0.13070 -0.11044 0.19566 1.17433 0.81398 0.70370 0.89598 0.88107 0.93763 0.79574 0.13125 0.28191 0.17381 1.17438 0.81400 0.75313 0.56187 0.93393 0.93384 0.74756 0.08460 0.11405 0.23762 1.17436 0.81400 0.75159 0.53539 0.92803 0.91382 0.78234 0.13525 0.11039 0.24020 1.17417 0.81429 0.72168 0.74382 0.94037 0.86876 0.92863 0.26459 0.15467 0.22242 1.17437 0.81408 0.75170 0.53172 0.90713 0.93937 0.77496 -0.01503 0.13168 0.23183 1.17452 0.81395 0.75216 0.64888 0.76018 0.94815 0.82047 -0.04836 -0.01889 0.24852 1.17469 0.81387 0.80732 0.21750 0.79570 0.86004 0.75969 0.13806 0.06132 0.09819 0.50902 0.15658 0.50932 0.20322 0.51225 0.22630 0.51151 0.24985 0.50559 0.24266 0.50737 0.25718 0.51119 0.22995 0.49065 0.38187 0.47101 0.14381 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 Cl S O O C C C C C C C C C H H H H H H H H H -0.057018 0.012978 -0.406437 -0.236914 0.418549 0.319127 -0.789406 -0.354977 -0.385387 -0.833410 -0.241800 -0.099591 0.273621 0.334398 0.287462 0.261450 0.238641 0.251755 0.235453 0.258856 0.127474 0.385176 0.00000 -4.77469040e-01 -5.06114010e-01 -3.72121934e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2136 -1.2864 -0.9458 2.0056 -95.7178 -87.2415 -89.4376 -3.2925 5.3821 1.0401 -4.9188 3.5574 1.3614 -3.2925 5.3821 1.0401 -71.6818 6.6940 -49.7373 14.9651 -0.4521 -44.9534 -29.1128 16.1636 -13.7977 -1.0184 -3439.6385 -871.0938 -479.0032 -243.6717 115.8670 -138.3716 76.0045 -2.3028 73.7594 -755.0673 -600.8825 -248.5734 6.6659 -11.7897 -87.2950 0 -1356.1324733 8.715E-9 3.935E-5 -3.6570177,2.6448564,1.0121613,-2.4479218,4.0014771,0.7733045 C01 [X(C9H9Cl1O2S1)] -0.477469 -0.506114 -0.3721219 @ 0.000004726 0.000006652 -0.000006713 -0.000033661 0.000025759 0.000111647 0.000028721 0.000054367 0.000056057 0.000028385 -0.000115011 0.000005238 -0.000039219 -0.000041903 0.000044093 0.000021313 -0.000028331 0.000020206 0.000061923 0.000013316 -0.000162393 -0.000002138 0.000003524 -0.000020339 0.000015938 -0.000011657 0.000003012 0.000019163 0.000075955 -0.000027337 0.000000283 0.000028374 0.000000790 -0.000021016 -0.000017641 -0.000004694 -0.000092321 0.000087332 -0.000026827 0.000001569 0.000017108 -0.000000104 -0.000000495 0.000002616 0.000004107 -0.000002922 0.000006192 -0.000002811 -0.000001631 -0.000019885 -0.000005928 0.000006449 -0.000006316 0.000013625 -0.000001085 -0.000016447 0.000006834 0.000001989 -0.000005704 -0.000004162 -0.000001137 -0.000024905 -0.000011282 0.000005165 -0.000033394 0.000006981 207.61309999999992 AuxInfo=1/0/N:10,11,8,9,6,12,5,7,13,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.1/rA:22ClSOO1C3C3CC3C3CC3C3C3HHHHHHHHH/rB:;;;;s5;s2s5;s5;s6;s6;s8;s1s9s11;s3s4s7;s7;s8;s9;s10;s10;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000222228 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9ClO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.61309999999992 0 1 AuxInfo=1/0/N:10,11,8,9,6,12,5,7,13,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.1/rA:22ClSOO1C3C3CC3C3CC3C3C3HHHHHHHHH/rB:;;;;s5;s2s5;s5;s6;s6;s8;s1s9s11;s3s4s7;s7;s8;s9;s10;s10;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5896.inp" -scrdir="/scratch/" chk=000222228-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 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 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| 0.000117 0.000045 0.051277 0.008776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.017613e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 938.3533244854 164 372 164 56 56 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 22 22 22 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 0 207.61309999999992 AuxInfo=1/0/N:10,11,8,9,6,12,5,7,13,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.1/rA:22ClSOO1C3C3CC3C3CC3C3C3HHHHHHHHH/rB:;;;;s5;s2s5;s5;s6;s6;s8;s1s9s11;s3s4s7;s7;s8;s9;s10;s10;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.095189 0.000000 7.966737 3.630894 0.000000 7.108198 3.365708 2.320068 0.000000 4.638388 2.875914 3.583530 3.162851 0.000000 4.118590 3.619574 4.596127 4.569515 1.431983 0.000000 6.154711 1.936713 2.395099 2.492083 1.516598 2.540960 0.000000 4.102167 3.718622 4.204260 3.028799 1.419061 2.464087 2.560337 0.000000 2.791222 4.832250 5.825827 5.526033 2.452450 1.416174 3.836060 2.816723 0.000000 5.314756 3.746379 4.812867 5.375852 2.579030 1.518287 2.969058 3.870086 2.532279 0.000000 2.794429 4.915357 5.529551 4.352691 2.466687 2.859359 3.860800 1.411124 2.457922 4.377201 0.000000 1.824703 5.353309 6.197446 5.423128 2.813720 2.446246 4.330115 2.417600 1.406879 3.829127 1.405310 0.000000 6.978563 2.784525 1.398698 1.251687 2.577967 3.838375 1.520919 3.005158 4.991277 4.389893 4.394290 5.196459 0.000000 6.629287 2.414005 2.352748 3.319790 2.171758 2.674492 1.099160 3.433375 4.070335 2.551580 4.612928 4.837081 2.130387 0.000000 4.960770 3.796167 3.956346 2.271718 2.177645 3.454512 2.769789 1.094133 3.910854 4.752958 2.166467 3.409092 2.673996 3.771130 0.000000 2.909490 5.606086 6.683584 6.571151 3.448232 2.178934 4.717186 3.910942 1.094317 2.729624 3.442711 2.171665 5.954283 4.777129 5.005059 0.000000 5.205144 4.710122 5.882056 6.431697 3.486389 2.171761 4.056556 4.634541 2.613458 1.102348 4.864623 4.017730 5.475776 3.641121 5.608414 2.344737 0.000000 6.024661 3.069576 4.820825 5.354292 2.875914 2.177759 2.878472 4.213348 3.289003 1.106152 4.888219 4.492504 4.365811 2.470041 4.973009 3.536331 1.785338 0.000000 5.983552 4.090886 4.333826 5.342226 2.946352 2.187044 3.013121 4.274744 3.253210 1.107168 4.913320 4.477531 4.228361 2.272600 5.054846 3.462321 1.780504 1.783693 0.000000 2.930629 5.723172 6.211199 4.753051 3.459391 3.952731 4.743044 2.184267 3.447927 5.470466 1.093390 2.178456 5.043669 5.571315 2.505851 4.342602 5.934261 5.962078 5.989316 0.000000 6.711663 1.385524 4.154334 3.023362 2.952034 3.942467 2.469120 3.246875 4.897743 4.521837 4.369295 5.059596 2.967040 3.345436 3.097797 5.792132 5.437932 4.011173 5.006891 4.981188 0.000000 8.614819 4.368644 0.996436 2.396417 4.378923 5.484294 3.268113 4.774109 6.648599 5.791038 6.083387 6.885160 1.967707 3.343176 4.332553 7.545634 6.856925 5.808378 5.302267 6.637707 4.720829 0.000000 C9H9ClO2S 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 0 207.61309999999992 AuxInfo=1/0/N:10,11,8,9,6,12,5,7,13,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.1/rA:22ClSOO1C3C3CC3C3CC3C3C3HHHHHHHHH/rB:;;;;s5;s2s5;s5;s6;s6;s8;s1s9s11;s3s4s7;s7;s8;s9;s10;s10;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1097080 0.3132660 0.2832191 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= 26863 LenC2= 4932 LenP2D= 16339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.67D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1355.86710969964 -1355.81911996077 0.047989738861 -1356.00295550232 -0.183835541550 -1355.46754490473 0.535410597590 -1356.08208259929 -0.614537694556 -1356.13025183720 -0.048169237914 -1356.13233180749 -0.002079970284 -1356.13245621599 -0.000124408503 -1356.13248219370 -0.000025977708 -1356.13248401759 -0.000001823886 -1356.13244905210 0.000034965482 -1356.13244916918 -0.000000117079 -1356.13244905237 0.000000116815 -1356.13244926632 -0.000000213956 -1356.13244928867 -0.000000022351 -1356.13244928904 -0.000000000362 -1356.13244928906 -0.000000000022 -1356.13244928907 -0.000000000011 -1356.13244929 18 1.351354637116e+03 -5.077976486838e+03 1.432136075947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 402653184 MDV= 311014452 LenX= 311014452 LenY= 310987115 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789913. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.77D-15 1.45D-09 XBig12= 3.35D+02 7.76D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.77D-15 1.45D-09 XBig12= 8.83D+01 2.23D+00. 66 vectors produced by pass 2 Test12= 8.77D-15 1.45D-09 XBig12= 6.49D-01 1.60D-01. 66 vectors produced by pass 3 Test12= 8.77D-15 1.45D-09 XBig12= 7.31D-04 3.61D-03. 52 vectors produced by pass 4 Test12= 8.77D-15 1.45D-09 XBig12= 1.35D-07 3.26D-05. 10 vectors produced by pass 5 Test12= 8.77D-15 1.45D-09 XBig12= 1.40D-11 3.68D-07. 2 vectors produced by pass 6 Test12= 8.77D-15 1.45D-09 XBig12= 2.98D-15 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 328 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.742 8.375 124.071 0.766 -8.929 89.138 307.766 26.595 253.567 1.775 -35.075 163.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT852.100S 2017-11-30T23:26:32.000+01:00 -100.70636 -88.10056 -18.82879 -18.78495 -10.05950 -9.97377 -9.97364 -9.93994 -9.93939 -9.92495 -9.92480 -9.92183 -9.90711 -9.18538 -7.70214 -7.01109 -6.99748 -6.99706 -5.72548 -5.72102 -5.71054 -1.03533 -0.95497 -0.81935 -0.78469 -0.74627 -0.71661 -0.67703 -0.65026 -0.63681 -0.57804 -0.55701 -0.52572 -0.48033 -0.46985 -0.43548 -0.42829 -0.42263 -0.40947 -0.39700 -0.38703 -0.38492 -0.36447 -0.36286 -0.35450 -0.34977 -0.33467 -0.32468 -0.31704 -0.29243 -0.28563 -0.27206 -0.25389 -0.23978 -0.22910 -0.21660 -0.09121 -0.05668 -0.05307 -0.01819 -0.00642 0.01119 0.03218 0.07651 0.08620 0.10234 0.10615 0.12424 0.13167 0.14016 0.15091 0.15781 0.16464 0.17167 0.19444 0.21755 0.22692 0.23831 0.24860 0.26314 0.27457 0.28728 0.29037 0.30528 0.32093 0.33134 0.34049 0.35152 0.35393 0.36674 0.37244 0.37741 0.39153 0.39953 0.41466 0.42077 0.43012 0.44003 0.45081 0.46501 0.47559 0.49141 0.51283 0.51692 0.52926 0.53262 0.55534 0.56900 0.59052 0.60774 0.62199 0.64540 0.66735 0.68421 0.69646 0.70739 0.73084 0.75066 0.76429 0.79041 0.81011 0.84011 0.85527 0.87494 0.89049 0.92262 0.93736 0.96815 0.98052 1.00460 1.02546 1.04991 1.08052 1.10951 1.13399 1.18265 1.22390 1.23682 1.32040 1.33943 1.42563 1.59214 1.67728 5.11915 5.14103 5.14714 5.87221 5.90487 5.90744 7.35545 8.80474 22.26745 22.41978 22.51323 22.56920 22.61590 22.62500 22.66223 22.69222 22.77646 41.43119 41.51488 191.58182 217.70654 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 Cl S O O C C C C C C C C C H H H H H H H H H -0.057010 0.013004 -0.406384 -0.236860 0.418896 0.319043 -0.789543 -0.355023 -0.385442 -0.833363 -0.241782 -0.099652 0.273472 0.334393 0.287465 0.261461 0.238627 0.251742 0.235446 0.258849 0.127484 0.385178 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 S O O C C C C C C C C C -0.057010 0.140489 -0.021206 -0.236860 0.418896 0.319043 -0.455149 -0.067558 -0.123982 -0.107548 0.017067 -0.099652 0.273472 0.00000 5.43840119e-01 3.02710812e-01 -4.84762964e-01 1.77741709e+02 8.37513036e+00 1.24071372e+02 7.66466551e-01 -8.92902779e+00 8.91378203e+01 -6.0226 0.0017 0.0020 0.0022 2.1263 5.8122 38.1830 44.5984 65.6459 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 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 38.1566 44.5811 65.6436 132.9319 146.2121 167.1209 171.8757 198.0605 217.1092 231.8002 272.3025 300.4854 349.8840 404.0683 448.7326 450.5315 521.6874 542.3815 572.0050 597.4889 648.1257 660.2583 701.1563 730.3160 794.0559 833.4483 850.8240 876.4232 893.9059 920.2607 977.0406 996.9159 1045.5506 1052.8998 1092.4287 1111.0759 1185.1753 1212.9155 1236.7861 1245.7097 1287.8035 1347.6163 1382.0099 1394.6632 1400.3115 1471.5386 1475.5447 1483.4005 1575.1729 1601.7238 1656.1444 2438.4420 2973.2197 3049.6770 3091.6853 3102.4108 3152.9219 3156.8181 3175.1666 3507.8047 7.7736 5.1407 11.7033 8.4091 3.8200 2.8188 1.6470 2.2252 1.4039 4.4424 5.0241 8.6075 5.8730 5.8147 3.9210 3.2058 5.0829 4.0626 2.4732 4.1236 1.9194 3.3971 3.6503 3.1299 4.5735 1.4774 4.0582 1.3776 2.0834 3.3716 1.3488 1.5472 1.5583 2.4334 1.9263 2.2804 1.5986 1.2652 2.3065 1.5307 1.3214 2.8931 3.3108 2.8917 1.2852 1.2775 1.5846 1.2158 7.1921 6.5424 8.1459 1.0382 1.0386 1.0972 1.0976 1.0849 1.0894 1.0925 1.0967 1.0639 0.0067 0.0060 0.0297 0.0876 0.0481 0.0464 0.0287 0.0514 0.0390 0.1406 0.2195 0.4579 0.4236 0.5593 0.4652 0.3834 0.8150 0.7041 0.4768 0.8673 0.4751 0.8725 1.0573 0.9836 1.6990 0.6046 1.7308 0.6235 0.9809 1.6823 0.7586 0.9060 1.0037 1.5894 1.3544 1.6586 1.3230 1.0967 2.0787 1.3995 1.2912 3.0956 3.7257 3.3139 1.4849 1.6298 2.0327 1.5762 10.5138 9.8893 13.1639 3.6370 5.4095 6.0124 6.1814 6.1526 6.3807 6.4145 6.5142 7.7132 1.6771 0.4394 1.2524 0.2138 1.1509 0.4297 2.3432 1.2250 27.1476 1.1331 0.4440 0.8982 0.6282 22.5835 16.7848 1.4079 0.9871 1.6042 32.7538 45.4112 135.4375 18.3325 42.5271 3.4652 3.8639 34.8037 43.6601 16.3396 33.6910 26.5685 0.4513 1.9868 21.5259 304.5032 7.8849 6.3396 4.3000 11.4992 14.0494 0.3397 2.2182 51.4456 30.6508 1.7937 14.6002 25.3886 35.0290 47.2485 22.3571 31.2829 165.2155 10.0361 19.9812 12.0731 17.8408 1.4297 0.9540 3.2770 3.0189 36.3609 17 16 8 8 6 6 6 6 6 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